Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-84534.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= 84536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 15-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=carbontetrach loride) ---------------------------------------------------------------------- 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=11,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.01250 SCF Done: E(RB3LYP) = -1795.81531683 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91119 -24.71404 -24.70316 -19.13746 -14.41090 Alpha occ. eigenvalues -- -14.34636 -14.34584 -14.32536 -14.31430 -10.28280 Alpha occ. eigenvalues -- -10.27755 -10.27693 -10.27021 -10.24641 -10.24260 Alpha occ. eigenvalues -- -10.23637 -10.23285 -10.22955 -10.22430 -10.22418 Alpha occ. eigenvalues -- -10.22173 -10.22135 -10.22017 -10.21116 -10.21006 Alpha occ. eigenvalues -- -10.20903 -10.20658 -10.20546 -10.20204 -10.20185 Alpha occ. eigenvalues -- -10.18054 -7.99738 -5.96001 -5.95634 -5.95371 Alpha occ. eigenvalues -- -1.25032 -1.24250 -1.09152 -1.05481 -1.00022 Alpha occ. eigenvalues -- -0.92752 -0.91823 -0.89758 -0.89518 -0.85790 Alpha occ. eigenvalues -- -0.84128 -0.83000 -0.81653 -0.79494 -0.78178 Alpha occ. eigenvalues -- -0.77577 -0.75686 -0.74820 -0.69177 -0.67769 Alpha occ. eigenvalues -- -0.66258 -0.65281 -0.64460 -0.63720 -0.62433 Alpha occ. eigenvalues -- -0.61038 -0.60899 -0.57866 -0.57713 -0.56362 Alpha occ. eigenvalues -- -0.55578 -0.55298 -0.53917 -0.53361 -0.51458 Alpha occ. eigenvalues -- -0.50785 -0.49908 -0.49731 -0.48906 -0.48389 Alpha occ. eigenvalues -- -0.47748 -0.47617 -0.46722 -0.46031 -0.45947 Alpha occ. eigenvalues -- -0.45270 -0.45142 -0.44650 -0.44544 -0.43965 Alpha occ. eigenvalues -- -0.43213 -0.42485 -0.41841 -0.41748 -0.40638 Alpha occ. eigenvalues -- -0.40105 -0.39623 -0.39329 -0.38742 -0.38199 Alpha occ. eigenvalues -- -0.37819 -0.37748 -0.36949 -0.36726 -0.35869 Alpha occ. eigenvalues -- -0.34993 -0.34318 -0.31821 -0.31683 -0.30474 Alpha occ. eigenvalues -- -0.30314 -0.30107 -0.29253 -0.28779 -0.28450 Alpha occ. eigenvalues -- -0.27488 -0.26491 -0.25043 Alpha virt. eigenvalues -- -0.08381 -0.05697 -0.04650 -0.03870 -0.02868 Alpha virt. eigenvalues -- -0.02184 -0.01817 -0.01149 -0.00419 0.00012 Alpha virt. eigenvalues -- 0.00268 0.00580 0.00832 0.01153 0.01590 Alpha virt. eigenvalues -- 0.01662 0.02119 0.02228 0.02407 0.02641 Alpha virt. eigenvalues -- 0.02835 0.03193 0.03881 0.04022 0.04256 Alpha virt. eigenvalues -- 0.04841 0.04999 0.05128 0.05431 0.05810 Alpha virt. eigenvalues -- 0.06140 0.06450 0.06896 0.07114 0.07365 Alpha virt. eigenvalues -- 0.07519 0.07844 0.07960 0.08233 0.08506 Alpha virt. eigenvalues -- 0.08669 0.08893 0.09469 0.09648 0.09720 Alpha virt. eigenvalues -- 0.09971 0.10135 0.10334 0.10463 0.10654 Alpha virt. eigenvalues -- 0.10930 0.11286 0.11472 0.11850 0.11940 Alpha virt. eigenvalues -- 0.12257 0.12303 0.12405 0.12528 0.12592 Alpha virt. eigenvalues -- 0.12907 0.13018 0.13108 0.13228 0.13439 Alpha virt. eigenvalues -- 0.13703 0.13895 0.13920 0.14267 0.14588 Alpha virt. eigenvalues -- 0.14721 0.14802 0.15107 0.15360 0.15522 Alpha virt. eigenvalues -- 0.15720 0.15843 0.16129 0.16176 0.16508 Alpha virt. eigenvalues -- 0.16796 0.17011 0.17106 0.17340 0.17673 Alpha virt. eigenvalues -- 0.18095 0.18324 0.18432 0.18536 0.18591 Alpha virt. eigenvalues -- 0.18915 0.19150 0.19594 0.19725 0.20099 Alpha virt. eigenvalues -- 0.20301 0.20411 0.20570 0.20698 0.20969 Alpha virt. eigenvalues -- 0.21531 0.21727 0.21813 0.22069 0.22413 Alpha virt. eigenvalues -- 0.22633 0.22898 0.22988 0.23324 0.23494 Alpha virt. eigenvalues -- 0.24176 0.24312 0.24416 0.24562 0.24682 Alpha virt. eigenvalues -- 0.24960 0.25041 0.25301 0.25506 0.25701 Alpha virt. eigenvalues -- 0.26122 0.26224 0.26271 0.26625 0.26833 Alpha virt. eigenvalues -- 0.26942 0.27050 0.27174 0.27538 0.27716 Alpha virt. eigenvalues -- 0.27853 0.27946 0.28289 0.28633 0.28723 Alpha virt. eigenvalues -- 0.29074 0.29427 0.29596 0.29812 0.30007 Alpha virt. eigenvalues -- 0.30237 0.30501 0.30680 0.30871 0.31241 Alpha virt. eigenvalues -- 0.31372 0.31565 0.31982 0.32112 0.32503 Alpha virt. eigenvalues -- 0.32630 0.32999 0.33435 0.33680 0.34239 Alpha virt. eigenvalues -- 0.34395 0.34481 0.34927 0.35103 0.35467 Alpha virt. eigenvalues -- 0.36021 0.36097 0.36367 0.36652 0.36901 Alpha virt. eigenvalues -- 0.37436 0.37533 0.38224 0.38382 0.38807 Alpha virt. eigenvalues -- 0.38986 0.39693 0.40232 0.40776 0.41088 Alpha virt. eigenvalues -- 0.41203 0.41584 0.42270 0.42525 0.42653 Alpha virt. eigenvalues -- 0.43251 0.44072 0.44286 0.44500 0.44973 Alpha virt. eigenvalues -- 0.45299 0.45811 0.45914 0.46964 0.47258 Alpha virt. eigenvalues -- 0.47984 0.48780 0.49114 0.49706 0.50668 Alpha virt. eigenvalues -- 0.50842 0.52022 0.52105 0.52567 0.53404 Alpha virt. eigenvalues -- 0.53856 0.54161 0.54553 0.54940 0.55335 Alpha virt. eigenvalues -- 0.56491 0.56703 0.57128 0.57652 0.57836 Alpha virt. eigenvalues -- 0.58373 0.58503 0.58869 0.59355 0.59751 Alpha virt. eigenvalues -- 0.59753 0.60716 0.60736 0.61305 0.61726 Alpha virt. eigenvalues -- 0.61944 0.62908 0.63017 0.63234 0.63632 Alpha virt. eigenvalues -- 0.64242 0.64464 0.64786 0.65475 0.66022 Alpha virt. eigenvalues -- 0.66142 0.66199 0.66592 0.66948 0.67881 Alpha virt. eigenvalues -- 0.68194 0.68703 0.69219 0.69690 0.70134 Alpha virt. eigenvalues -- 0.70324 0.70926 0.71514 0.71908 0.72183 Alpha virt. eigenvalues -- 0.72336 0.73045 0.73901 0.74408 0.74570 Alpha virt. eigenvalues -- 0.75128 0.75885 0.75988 0.76465 0.76619 Alpha virt. eigenvalues -- 0.76842 0.77590 0.77843 0.78390 0.78728 Alpha virt. eigenvalues -- 0.79431 0.80026 0.80545 0.80648 0.81519 Alpha virt. eigenvalues -- 0.81896 0.82869 0.83073 0.83492 0.84301 Alpha virt. eigenvalues -- 0.84661 0.85192 0.85775 0.86113 0.87082 Alpha virt. eigenvalues -- 0.87512 0.87943 0.88446 0.88656 0.88930 Alpha virt. eigenvalues -- 0.89250 0.89569 0.90010 0.90350 0.91058 Alpha virt. eigenvalues -- 0.91425 0.91755 0.92730 0.93889 0.94009 Alpha virt. eigenvalues -- 0.94057 0.94839 0.95028 0.95336 0.95767 Alpha virt. eigenvalues -- 0.96040 0.96710 0.97223 0.97525 0.98485 Alpha virt. eigenvalues -- 0.99105 0.99376 0.99453 0.99797 1.00122 Alpha virt. eigenvalues -- 1.01191 1.01853 1.02380 1.03012 1.03368 Alpha virt. eigenvalues -- 1.03839 1.04238 1.04914 1.05061 1.05470 Alpha virt. eigenvalues -- 1.05933 1.06641 1.06807 1.07322 1.07977 Alpha virt. eigenvalues -- 1.08475 1.09152 1.10972 1.11226 1.12638 Alpha virt. eigenvalues -- 1.12680 1.13350 1.13986 1.14668 1.15467 Alpha virt. eigenvalues -- 1.17182 1.17934 1.18697 1.19424 1.21965 Alpha virt. eigenvalues -- 1.22639 1.24461 1.24723 1.26271 1.27068 Alpha virt. eigenvalues -- 1.27697 1.28053 1.28863 1.29084 1.29696 Alpha virt. eigenvalues -- 1.30912 1.31402 1.32555 1.33371 1.33859 Alpha virt. eigenvalues -- 1.34218 1.35879 1.36114 1.38203 1.39694 Alpha virt. eigenvalues -- 1.40572 1.42193 1.42611 1.43854 1.44077 Alpha virt. eigenvalues -- 1.45046 1.45220 1.46238 1.46656 1.47949 Alpha virt. eigenvalues -- 1.48638 1.49253 1.50258 1.50428 1.50845 Alpha virt. eigenvalues -- 1.51103 1.51563 1.51766 1.52941 1.53366 Alpha virt. eigenvalues -- 1.54064 1.54416 1.55034 1.55294 1.56636 Alpha virt. eigenvalues -- 1.56784 1.57153 1.57392 1.59139 1.59768 Alpha virt. eigenvalues -- 1.60154 1.60851 1.61132 1.61944 1.62283 Alpha virt. eigenvalues -- 1.62530 1.63294 1.64651 1.65018 1.66066 Alpha virt. eigenvalues -- 1.66818 1.67267 1.68058 1.68557 1.68971 Alpha virt. eigenvalues -- 1.69201 1.69572 1.70326 1.71132 1.71778 Alpha virt. eigenvalues -- 1.72463 1.73116 1.73487 1.73979 1.74532 Alpha virt. eigenvalues -- 1.75218 1.75484 1.76030 1.76646 1.76962 Alpha virt. eigenvalues -- 1.78196 1.78662 1.79540 1.81044 1.81352 Alpha virt. eigenvalues -- 1.81818 1.83174 1.84627 1.86367 1.87018 Alpha virt. eigenvalues -- 1.87898 1.88317 1.90045 1.90310 1.90837 Alpha virt. eigenvalues -- 1.91096 1.91764 1.92320 1.92654 1.94099 Alpha virt. eigenvalues -- 1.94367 1.95421 1.95590 1.96166 1.96359 Alpha virt. eigenvalues -- 1.97058 1.97847 1.98102 1.99221 2.00034 Alpha virt. eigenvalues -- 2.01086 2.02128 2.04092 2.04613 2.05091 Alpha virt. eigenvalues -- 2.05386 2.07149 2.07534 2.07940 2.08682 Alpha virt. eigenvalues -- 2.09228 2.09308 2.09586 2.10578 2.11479 Alpha virt. eigenvalues -- 2.12312 2.13076 2.13792 2.14148 2.14893 Alpha virt. eigenvalues -- 2.17253 2.17499 2.19977 2.20506 2.21725 Alpha virt. eigenvalues -- 2.21956 2.24736 2.24799 2.26374 2.26940 Alpha virt. eigenvalues -- 2.28436 2.29889 2.30476 2.31238 2.33346 Alpha virt. eigenvalues -- 2.33802 2.34448 2.35153 2.36517 2.37495 Alpha virt. eigenvalues -- 2.39910 2.40689 2.41345 2.42689 2.43625 Alpha virt. eigenvalues -- 2.44818 2.45110 2.45266 2.46175 2.47350 Alpha virt. eigenvalues -- 2.50133 2.52549 2.53565 2.55543 2.56697 Alpha virt. eigenvalues -- 2.58993 2.60204 2.60936 2.61329 2.61718 Alpha virt. eigenvalues -- 2.62128 2.63022 2.63315 2.63385 2.64463 Alpha virt. eigenvalues -- 2.64833 2.66161 2.67146 2.67337 2.68692 Alpha virt. eigenvalues -- 2.69623 2.70116 2.70564 2.70889 2.72043 Alpha virt. eigenvalues -- 2.73305 2.73503 2.74513 2.75494 2.75647 Alpha virt. eigenvalues -- 2.76111 2.76411 2.77504 2.77907 2.78113 Alpha virt. eigenvalues -- 2.79633 2.80087 2.80320 2.81481 2.81860 Alpha virt. eigenvalues -- 2.82465 2.83143 2.83879 2.84856 2.85215 Alpha virt. eigenvalues -- 2.86438 2.88173 2.88375 2.90251 2.90393 Alpha virt. eigenvalues -- 2.90832 2.91829 2.92871 2.93131 2.93648 Alpha virt. eigenvalues -- 2.94814 2.96473 2.97074 2.97573 2.98825 Alpha virt. eigenvalues -- 2.99730 3.00344 3.01283 3.01828 3.05169 Alpha virt. eigenvalues -- 3.06393 3.06594 3.07642 3.07915 3.08872 Alpha virt. eigenvalues -- 3.10130 3.12800 3.13618 3.13852 3.16866 Alpha virt. eigenvalues -- 3.17964 3.18649 3.19404 3.19772 3.20557 Alpha virt. eigenvalues -- 3.22761 3.23953 3.25313 3.26739 3.29763 Alpha virt. eigenvalues -- 3.34374 3.35790 3.37082 3.40391 3.41820 Alpha virt. eigenvalues -- 3.43014 3.46801 3.49176 3.51562 3.53540 Alpha virt. eigenvalues -- 3.54248 3.54883 3.56979 3.58536 3.60763 Alpha virt. eigenvalues -- 3.65658 3.68028 3.68519 3.69706 3.74271 Alpha virt. eigenvalues -- 3.77834 3.78621 3.79931 3.80447 3.82059 Alpha virt. eigenvalues -- 3.82351 3.84273 3.85497 3.88111 3.90666 Alpha virt. eigenvalues -- 3.91503 3.94631 3.95105 3.97382 3.97593 Alpha virt. eigenvalues -- 3.97808 3.98387 4.00738 4.01488 4.03159 Alpha virt. eigenvalues -- 4.05029 4.05971 4.07193 4.08659 4.12676 Alpha virt. eigenvalues -- 4.12927 4.14538 4.17013 4.19117 4.19747 Alpha virt. eigenvalues -- 4.23346 4.24777 4.35802 4.45879 4.48220 Alpha virt. eigenvalues -- 4.59226 4.61443 4.65327 4.81190 4.82047 Alpha virt. eigenvalues -- 4.84124 4.86038 4.88161 5.06574 5.10062 Alpha virt. eigenvalues -- 5.21514 5.43782 5.52380 5.73014 6.34010 Alpha virt. eigenvalues -- 6.38122 6.44734 6.51465 6.71046 6.80409 Alpha virt. eigenvalues -- 8.03384 17.29799 17.47960 17.52957 23.55530 Alpha virt. eigenvalues -- 23.58552 23.74959 23.76221 23.84854 23.85169 Alpha virt. eigenvalues -- 23.87884 23.90149 23.92059 23.93405 23.93902 Alpha virt. eigenvalues -- 23.95000 23.98970 24.00525 24.00759 24.04467 Alpha virt. eigenvalues -- 24.07759 24.08041 24.08952 24.15624 24.16623 Alpha virt. eigenvalues -- 24.45302 35.48672 35.54256 35.63808 35.68958 Alpha virt. eigenvalues -- 35.88630 50.01738 66.80084 66.82937 189.21622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.105917 0.000840 0.000008 -0.027243 -0.027948 0.013581 2 F 0.000840 9.002088 0.000141 -0.000997 -0.004141 0.000361 3 F 0.000008 0.000141 9.137579 0.000595 0.000592 0.000096 4 O -0.027243 -0.000997 0.000595 7.876562 0.009425 0.016317 5 N -0.027948 -0.004141 0.000592 0.009425 7.335731 0.105966 6 N 0.013581 0.000361 0.000096 0.016317 0.105966 6.975295 7 N -0.001241 -0.000429 0.000346 -0.004107 0.056737 -0.040857 8 N -0.145882 -0.000349 -0.000023 0.069375 0.001119 -0.008229 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005095 -0.001747 0.000544 0.000290 -0.092222 0.196377 11 C 0.012758 0.010140 -0.006311 0.003389 -0.140776 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0.000814 -0.000533 12 C -0.606419 -0.008321 0.030220 -0.049933 0.085866 -0.008175 13 C -7.252302 0.010958 -0.029212 -0.215922 -0.279115 -0.007031 14 C -0.766220 0.000320 0.029674 -0.242963 0.415313 -0.015624 15 C -0.447386 0.000470 -0.012854 -0.145085 -0.257880 0.007872 16 C 1.533075 -0.001323 0.010346 0.020913 -0.054792 0.074174 17 C -0.035120 -0.000479 -0.003661 -0.090555 -0.080791 0.607890 18 C 0.231418 0.000652 0.006723 0.046169 0.289111 -0.216379 19 C -0.000095 0.000021 -0.000010 -0.001298 -0.000349 0.006861 20 C -0.024772 -0.000201 0.000173 0.001752 0.018476 -0.063990 21 C 0.001169 -0.000171 -0.000051 0.000906 0.011611 0.024356 22 C -0.001753 0.000012 -0.000039 -0.005049 -0.000422 0.007539 23 C 0.000136 -0.000010 -0.000017 0.027353 -0.001576 0.008872 24 C -0.004361 0.000098 0.000040 -0.018325 -0.010347 0.017606 25 C 0.002248 0.000317 0.000721 0.056455 -0.024061 -0.046195 26 C -0.483789 0.001499 -0.034336 0.335481 -0.367503 0.001590 27 C -1.318359 0.000739 -0.026425 -0.128722 0.034223 -0.000616 28 C -5.544736 0.000998 -0.007529 -0.118800 0.017070 -0.000087 29 C 4.337516 -0.000506 0.011709 0.053209 0.019490 0.000005 30 C -11.497261 0.000130 0.007713 -0.051996 0.130392 0.000106 31 C 28.255650 -0.003634 -0.015982 0.263580 0.059924 0.000558 32 H -0.003634 0.487746 0.000393 -0.002633 -0.000376 -0.000002 33 H -0.015982 0.000393 0.517021 0.003790 0.006212 -0.000065 34 H 0.263580 -0.002633 0.003790 0.792725 0.045130 -0.001324 35 H 0.059924 -0.000376 0.006212 0.045130 0.738743 -0.000292 36 H 0.000558 -0.000002 -0.000065 -0.001324 -0.000292 0.455798 37 H 0.000191 -0.000004 0.000013 0.000935 -0.000054 -0.011618 38 H -0.000014 0.000003 0.000000 -0.000298 0.000018 0.001940 39 H -0.000077 -0.000035 0.000005 0.001816 0.000151 -0.000419 40 H -0.007550 0.000303 -0.000111 -0.065872 -0.006392 0.001732 41 H 0.029347 0.000521 -0.004172 -0.048682 -0.009365 0.000053 42 H 0.099917 -0.000010 -0.000270 0.000619 -0.000819 0.000000 43 H -0.469409 0.000005 0.000151 -0.000922 -0.001413 0.000000 44 H 0.260152 -0.000085 -0.019373 0.006029 -0.028202 0.000611 45 H -0.156760 -0.001011 0.003274 -0.007400 0.031184 0.001981 46 H -0.024565 -0.000085 0.000399 0.028485 0.020347 0.000046 47 H -0.019939 0.000022 -0.000428 -0.012095 -0.043360 0.000044 48 H 0.052805 0.000025 -0.001396 -0.009032 -0.006103 0.000449 37 38 39 40 41 42 1 S 0.038069 -0.001512 -0.000235 0.001835 -0.001720 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000049 0.000702 0.001370 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027630 -0.024147 4 O -0.000127 0.000037 0.000188 0.001386 0.010154 -0.000088 5 N -0.000153 0.000025 0.000163 -0.001356 0.003846 0.000307 6 N 0.000139 0.000010 0.000118 -0.002561 -0.011999 0.000319 7 N -0.000014 -0.000000 0.000001 -0.000043 0.002043 -0.000178 8 N -0.001443 -0.000624 -0.001540 0.014020 -0.005390 -0.000005 9 N 0.000199 -0.000560 0.000526 -0.000568 -0.000000 0.000000 10 C -0.000012 0.000003 -0.000047 0.001487 -0.004199 0.000011 11 C 0.000212 -0.000002 0.000069 -0.001461 -0.009309 0.000695 12 C 0.000520 -0.000207 0.001057 -0.019227 0.001362 -0.002185 13 C 0.002998 0.000019 -0.002635 0.071559 0.041637 0.013501 14 C 0.000697 0.000164 0.003091 -0.026083 -0.010442 -0.003495 15 C -0.001643 0.000110 -0.000780 0.028421 0.021088 0.001867 16 C -0.029824 0.000783 -0.000897 0.002837 0.008293 0.002059 17 C -0.083986 0.022495 -0.001361 0.094564 0.004200 0.000037 18 C 0.028303 -0.016887 -0.002333 -0.034002 -0.005748 0.000012 19 C 0.013493 -0.085675 -0.098205 0.041153 0.000055 -0.000000 20 C -0.030508 0.034459 0.068041 -0.132665 -0.002995 0.000010 21 C 0.404801 -0.029620 0.031410 -0.025975 -0.000278 0.000002 22 C 0.035562 0.306365 0.072159 -0.043962 -0.000228 0.000000 23 C -0.013343 -0.004202 -0.014554 -0.095280 -0.000190 -0.000000 24 C -0.037739 0.055486 0.237120 0.146609 0.001176 -0.000007 25 C 0.011468 0.021977 -0.002348 0.375823 0.000565 -0.000029 26 C 0.000433 -0.000058 -0.000885 -0.003531 -0.023446 0.100141 27 C 0.000094 0.000009 0.000051 0.005382 0.572516 -0.114804 28 C -0.000014 0.000002 -0.000005 0.004774 -0.200911 -0.218711 29 C 0.000002 -0.000000 -0.000013 -0.000298 -0.230001 0.592522 30 C 0.000002 0.000001 0.000017 0.000236 0.150434 -0.151368 31 C 0.000191 -0.000014 -0.000077 -0.007550 0.029347 0.099917 32 H -0.000004 0.000003 -0.000035 0.000303 0.000521 -0.000010 33 H 0.000013 0.000000 0.000005 -0.000111 -0.004172 -0.000270 34 H 0.000935 -0.000298 0.001816 -0.065872 -0.048682 0.000619 35 H -0.000054 0.000018 0.000151 -0.006392 -0.009365 -0.000819 36 H -0.011618 0.001940 -0.000419 0.001732 0.000053 0.000000 37 H 0.573606 -0.030120 0.004150 -0.008217 0.000005 0.000000 38 H -0.030120 0.509791 -0.004754 0.004980 -0.000001 0.000000 39 H 0.004150 -0.004754 0.511033 -0.033719 -0.000094 0.000000 40 H -0.008217 0.004980 -0.033719 0.593875 0.003284 -0.000004 41 H 0.000005 -0.000001 -0.000094 0.003284 0.515229 -0.006480 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006480 0.498254 43 H -0.000000 0.000000 -0.000000 0.000011 0.003946 -0.021086 44 H -0.000021 -0.000017 -0.000026 0.000116 0.002454 -0.000016 45 H -0.002008 0.000153 0.000131 -0.004075 -0.002048 -0.000220 46 H 0.000189 -0.000045 0.000514 -0.009786 -0.009074 -0.000026 47 H -0.000266 0.000027 -0.000146 0.004453 0.002120 0.000171 48 H -0.000051 0.000003 -0.000009 0.000730 0.003958 -0.000613 43 44 45 46 47 48 1 S 0.000155 -0.019963 -0.115241 0.012883 -0.023824 -0.017794 2 F -0.016462 -0.015753 -0.002471 -0.001968 0.002033 -0.002773 3 F 0.001652 -0.000031 -0.000114 0.000014 -0.000124 -0.000454 4 O -0.000292 0.007213 0.002476 0.007893 -0.001003 0.001202 5 N -0.001947 -0.078205 0.043775 -0.003754 0.000589 0.002544 6 N -0.000736 -0.001562 -0.015503 0.001618 -0.000269 -0.001009 7 N -0.000024 0.002446 0.009049 -0.000025 0.000059 0.000247 8 N -0.000088 -0.005556 0.020551 0.020113 -0.009082 0.014371 9 N -0.000000 -0.000000 -0.000005 0.000003 -0.000000 0.000000 10 C -0.000110 -0.022296 -0.013253 -0.000644 0.000253 0.000193 11 C 0.002250 -0.029884 0.034724 0.001819 -0.001418 -0.005186 12 C -0.003030 0.453028 0.503030 0.019955 -0.017114 -0.038642 13 C 0.016215 -0.068372 -0.233034 -0.101085 0.022566 -0.080173 14 C -0.004855 -0.173770 0.184571 0.067805 -0.081177 -0.123040 15 C 0.003184 0.025698 -0.041653 0.385962 0.495312 0.465002 16 C -0.011487 0.086794 0.006291 -0.037000 0.038176 -0.015482 17 C 0.000047 0.034521 0.127295 -0.026595 0.040260 0.010142 18 C -0.000819 -0.100852 -0.096274 0.049577 -0.108811 0.024048 19 C 0.000000 0.000068 0.002036 -0.000440 0.000106 -0.000031 20 C -0.000033 -0.006416 0.014853 0.010428 -0.003833 0.001005 21 C -0.000022 -0.003879 0.011561 0.005628 -0.003807 0.001388 22 C -0.000001 -0.000972 0.004482 0.001241 0.000380 -0.000051 23 C 0.000001 0.000385 0.001347 0.001573 -0.000465 -0.000332 24 C 0.000021 0.000345 0.004328 -0.009336 0.002368 -0.000852 25 C 0.000078 0.001164 -0.038354 0.006857 -0.002522 -0.004678 26 C 0.004729 0.003058 -0.140851 -0.071574 0.048857 0.034627 27 C 0.087630 0.000287 -0.019287 0.018217 0.001852 0.016165 28 C 0.097183 -0.011158 0.027533 0.000567 0.005541 -0.030462 29 C -0.212030 0.031546 -0.019345 0.004451 -0.001435 0.003893 30 C 0.784534 -0.049059 0.022229 -0.011438 -0.003529 0.056962 31 C -0.469409 0.260152 -0.156760 -0.024565 -0.019939 0.052805 32 H 0.000005 -0.000085 -0.001011 -0.000085 0.000022 0.000025 33 H 0.000151 -0.019373 0.003274 0.000399 -0.000428 -0.001396 34 H -0.000922 0.006029 -0.007400 0.028485 -0.012095 -0.009032 35 H -0.001413 -0.028202 0.031184 0.020347 -0.043360 -0.006103 36 H 0.000000 0.000611 0.001981 0.000046 0.000044 0.000449 37 H -0.000000 -0.000021 -0.002008 0.000189 -0.000266 -0.000051 38 H 0.000000 -0.000017 0.000153 -0.000045 0.000027 0.000003 39 H -0.000000 -0.000026 0.000131 0.000514 -0.000146 -0.000009 40 H 0.000011 0.000116 -0.004075 -0.009786 0.004453 0.000730 41 H 0.003946 0.002454 -0.002048 -0.009074 0.002120 0.003958 42 H -0.021086 -0.000016 -0.000220 -0.000026 0.000171 -0.000613 43 H 0.507955 -0.001552 0.000592 -0.000142 0.000275 -0.000474 44 H -0.001552 0.577393 -0.074608 -0.002787 0.003983 0.000445 45 H 0.000592 -0.074608 0.621185 0.003189 -0.004893 -0.000104 46 H -0.000142 -0.002787 0.003189 0.498897 -0.035821 -0.029672 47 H 0.000275 0.003983 -0.004893 -0.035821 0.565057 -0.024740 48 H -0.000474 0.000445 -0.000104 -0.029672 -0.024740 0.547629 Mulliken charges: 1 1 S -0.341272 2 F -0.121564 3 F -0.167429 4 O -0.013920 5 N 0.188241 6 N 0.004795 7 N -0.155780 8 N 0.432617 9 N -0.203748 10 C -0.045680 11 C -0.154536 12 C -1.255354 13 C 0.412634 14 C -0.056581 15 C -0.803945 16 C 0.330010 17 C -0.094638 18 C -0.562630 19 C -1.806084 20 C 0.851520 21 C -0.377530 22 C -0.649026 23 C 2.217364 24 C -0.731814 25 C 0.062359 26 C 0.929995 27 C -0.060361 28 C -0.519306 29 C 0.126740 30 C -0.250220 31 C -0.956319 32 H 0.192143 33 H 0.212980 34 H 0.336638 35 H 0.259313 36 H 0.307163 37 H 0.135086 38 H 0.215738 39 H 0.233308 40 H 0.123116 41 H 0.235413 42 H 0.232763 43 H 0.236321 44 H 0.216678 45 H 0.306692 46 H 0.207193 47 H 0.165596 48 H 0.155322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341272 2 F -0.121564 3 F -0.167429 4 O 0.322718 5 N 0.188241 6 N 0.004795 7 N -0.155780 8 N 0.432617 9 N -0.203748 10 C 0.146463 11 C 0.058444 12 C -0.731983 13 C 0.412634 14 C 0.202732 15 C -0.275834 16 C 0.330010 17 C 0.212525 18 C -0.562630 19 C -1.806084 20 C 0.851520 21 C -0.242444 22 C -0.433289 23 C 2.217364 24 C -0.498506 25 C 0.185475 26 C 0.929995 27 C 0.175052 28 C -0.519306 29 C 0.359503 30 C -0.013899 31 C -0.956319 Electronic spatial extent (au): = 100227.5688 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0903 Y= 0.6731 Z= -3.0172 Tot= 10.5533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.4698 YY= -200.9375 ZZ= -234.7123 XY= -81.6281 XZ= -75.8508 YZ= -5.0896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2368 YY= 12.7690 ZZ= -21.0058 XY= -81.6281 XZ= -75.8508 YZ= -5.0896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.3750 YYY= -5236.3575 ZZZ= -3931.2044 XYY= -862.5012 XXY= -1716.4364 XXZ= -1222.1711 XZZ= -881.7540 YZZ= -1562.6729 YYZ= -1214.8495 XYZ= -455.2907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4149.2421 YYYY= -96416.3202 ZZZZ= -59526.7285 XXXY= -2141.2596 XXXZ= -2746.3345 YYYX= -10328.2644 YYYZ= -27617.6705 ZZZX= -11288.4167 ZZZY= -23937.3920 XXYY= -16540.9326 XXZZ= -10932.1368 YYZZ= -21994.9371 XXYZ= -8504.3413 YYXZ= -4126.1143 ZZXY= -4586.8208 N-N= 3.101587389046D+03 E-N=-1.041111466950D+04 KE= 1.789726384783D+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 0.000518441 -0.000352737 0.000308510 2 9 0.000316946 -0.000088120 -0.000166518 3 9 0.002120208 -0.000665858 -0.001194438 4 8 0.001726811 -0.000020017 0.000503584 5 7 0.000646388 0.001333707 -0.001333282 6 7 0.000559500 0.001005478 -0.000822081 7 7 0.001380569 0.000051462 0.000847787 8 7 0.001016402 0.000053911 -0.000394799 9 7 0.000598655 -0.000358052 0.000522501 10 6 0.001704412 0.000114862 0.001294572 11 6 -0.003056181 -0.001841252 -0.000185019 12 6 -0.001505697 -0.000629772 -0.000127990 13 6 -0.001175440 0.000446159 -0.000592491 14 6 -0.000046816 0.000171549 0.000044761 15 6 0.000112015 0.000064757 -0.000120917 16 6 -0.000878952 0.000278404 0.000211534 17 6 -0.000086896 0.000017986 -0.000042770 18 6 -0.000289379 0.000171184 -0.000080365 19 6 -0.000945845 0.000592666 -0.000905050 20 6 -0.000174646 0.000024630 -0.000128993 21 6 -0.000395883 0.000297167 0.000516782 22 6 -0.000093457 -0.000027188 0.000871998 23 6 -0.000171696 0.000105861 -0.000112216 24 6 0.000909717 -0.000389698 -0.000424074 25 6 0.000280077 -0.000078623 -0.000226081 26 6 -0.000102416 0.000163748 0.000215759 27 6 0.000325162 0.000041161 -0.000243210 28 6 -0.002703649 0.000859181 0.001637746 29 6 0.000393962 -0.000130302 -0.000253579 30 6 -0.000140503 -0.000004794 0.000167238 31 6 -0.000018855 0.000045179 -0.000151580 32 1 0.000147632 0.000034691 0.000090347 33 1 -0.000120478 -0.000102571 0.000205549 34 1 -0.000781615 -0.000882264 0.000397902 35 1 0.000251359 -0.000214723 0.000113660 36 1 -0.000175129 0.000107911 0.000024491 37 1 0.000118100 -0.000213379 0.000071854 38 1 -0.000286693 0.000133226 -0.000087945 39 1 -0.000104130 0.000039146 -0.000240992 40 1 0.000201762 -0.000156428 0.000073659 41 1 -0.000049171 -0.000070189 -0.000257493 42 1 -0.000242760 0.000101904 -0.000019109 43 1 0.000158468 -0.000010218 -0.000171038 44 1 0.000360134 -0.000135758 0.000324852 45 1 -0.000290650 0.000122080 -0.000225511 46 1 -0.000026106 -0.000199137 0.000027498 47 1 0.000110269 0.000208951 0.000044761 48 1 -0.000093945 -0.000015882 -0.000009804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056181 RMS 0.000659891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628793 RMS 0.000412061 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=-2.44926450D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03267668 RMS(Int)= 0.00023145 Iteration 2 RMS(Cart)= 0.00039873 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00026 0.00000 -0.00087 -0.00087 3.31231 R2 3.26319 -0.00046 0.00000 -0.00147 -0.00147 3.26173 R3 2.58693 -0.00037 0.00000 -0.00072 -0.00072 2.58621 R4 2.55770 0.00252 0.00000 0.00464 0.00464 2.56233 R5 2.66805 0.00144 0.00000 0.00329 0.00329 2.67134 R6 1.83800 0.00083 0.00000 0.00156 0.00156 1.83957 R7 2.56879 0.00113 0.00000 0.00195 0.00195 2.57074 R8 2.55691 -0.00191 0.00000 -0.00365 -0.00365 2.55326 R9 2.74305 0.00139 0.00000 0.00365 0.00365 2.74670 R10 2.49699 0.00006 0.00000 0.00014 0.00014 2.49713 R11 2.57352 0.00010 0.00000 0.00040 0.00040 2.57392 R12 2.49332 0.00263 0.00000 0.00431 0.00431 2.49763 R13 2.45905 0.00032 0.00000 0.00050 0.00050 2.45955 R14 2.61489 0.00024 0.00000 0.00054 0.00054 2.61543 R15 2.18417 0.00087 0.00000 0.00067 0.00067 2.18484 R16 2.03936 0.00018 0.00000 0.00049 0.00049 2.03985 R17 2.03896 -0.00013 0.00000 -0.00035 -0.00035 2.03861 R18 2.95366 -0.00000 0.00000 -0.00000 -0.00000 2.95366 R19 2.06009 -0.00044 0.00000 -0.00127 -0.00127 2.05882 R20 2.05776 -0.00021 0.00000 -0.00060 -0.00060 2.05715 R21 2.97926 -0.00042 0.00000 -0.00166 -0.00166 2.97760 R22 2.89648 0.00049 0.00000 0.00168 0.00168 2.89815 R23 2.91430 -0.00002 0.00000 -0.00006 -0.00006 2.91424 R24 2.85422 -0.00011 0.00000 -0.00035 -0.00035 2.85386 R25 2.06305 -0.00035 0.00000 -0.00100 -0.00100 2.06205 R26 2.06083 0.00010 0.00000 0.00028 0.00028 2.06111 R27 2.06388 -0.00020 0.00000 -0.00056 -0.00056 2.06332 R28 2.06202 0.00001 0.00000 0.00002 0.00002 2.06204 R29 2.59034 0.00007 0.00000 0.00013 0.00013 2.59047 R30 2.03705 0.00009 0.00000 0.00025 0.00025 2.03731 R31 2.78457 -0.00007 0.00000 -0.00020 -0.00020 2.78437 R32 2.70245 -0.00057 0.00000 -0.00138 -0.00138 2.70107 R33 2.65241 0.00058 0.00000 0.00130 0.00130 2.65371 R34 2.65080 0.00069 0.00000 0.00152 0.00152 2.65232 R35 2.61941 -0.00015 0.00000 -0.00030 -0.00030 2.61911 R36 2.04715 -0.00016 0.00000 -0.00045 -0.00045 2.04671 R37 2.65128 0.00054 0.00000 0.00120 0.00120 2.65248 R38 2.04636 -0.00004 0.00000 -0.00012 -0.00012 2.04624 R39 2.64891 0.00046 0.00000 0.00100 0.00100 2.64991 R40 2.62189 -0.00019 0.00000 -0.00039 -0.00039 2.62150 R41 2.04645 -0.00001 0.00000 -0.00003 -0.00003 2.04642 R42 2.04434 -0.00004 0.00000 -0.00012 -0.00012 2.04422 R43 2.64279 0.00022 0.00000 0.00049 0.00049 2.64328 R44 2.63764 0.00012 0.00000 0.00029 0.00029 2.63793 R45 2.61740 -0.00018 0.00000 -0.00038 -0.00038 2.61702 R46 2.04179 -0.00011 0.00000 -0.00029 -0.00029 2.04150 R47 2.61778 -0.00023 0.00000 -0.00050 -0.00050 2.61729 R48 2.63077 -0.00020 0.00000 -0.00045 -0.00045 2.63032 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 -0.00005 0.00000 -0.00015 -0.00015 2.04576 A1 1.55778 0.00016 0.00000 0.00044 0.00044 1.55822 A2 1.88317 -0.00067 0.00000 -0.00417 -0.00417 1.87899 A3 1.90605 -0.00032 0.00000 -0.00179 -0.00179 1.90426 A4 2.10491 0.00112 0.00000 0.00471 0.00471 2.10962 A5 2.27221 -0.00079 0.00000 -0.00292 -0.00291 2.26929 A6 1.79120 0.00141 0.00000 0.00537 0.00537 1.79657 A7 1.79157 0.00067 0.00000 0.00372 0.00372 1.79529 A8 1.96913 -0.00051 0.00000 -0.00183 -0.00182 1.96731 A9 2.00717 -0.00153 0.00000 -0.00632 -0.00632 2.00085 A10 2.12380 0.00078 0.00000 0.00325 0.00325 2.12705 A11 2.15220 0.00075 0.00000 0.00307 0.00307 2.15527 A12 1.92879 -0.00022 0.00000 -0.00098 -0.00098 1.92781 A13 2.14953 -0.00009 0.00000 -0.00079 -0.00079 2.14873 A14 2.20485 0.00032 0.00000 0.00176 0.00176 2.20662 A15 1.98656 -0.00036 0.00000 -0.00133 -0.00134 1.98522 A16 1.90137 -0.00016 0.00000 -0.00307 -0.00307 1.89830 A17 1.84711 0.00039 0.00000 0.00440 0.00440 1.85151 A18 1.92397 0.00030 0.00000 0.00070 0.00069 1.92467 A19 1.90779 0.00003 0.00000 0.00138 0.00138 1.90917 A20 1.89370 -0.00020 0.00000 -0.00202 -0.00202 1.89168 A21 1.92020 0.00004 0.00000 -0.00124 -0.00125 1.91895 A22 1.92520 -0.00046 0.00000 -0.00472 -0.00473 1.92047 A23 1.86113 0.00037 0.00000 0.00483 0.00483 1.86596 A24 1.90342 -0.00001 0.00000 -0.00191 -0.00192 1.90150 A25 1.92298 -0.00022 0.00000 0.00011 0.00011 1.92309 A26 1.93079 0.00029 0.00000 0.00301 0.00301 1.93381 A27 1.95630 0.00023 0.00000 0.00050 0.00050 1.95680 A28 1.93655 -0.00065 0.00000 -0.00504 -0.00504 1.93152 A29 1.87902 0.00020 0.00000 0.00247 0.00247 1.88149 A30 1.91433 0.00028 0.00000 0.00047 0.00047 1.91480 A31 1.89446 -0.00020 0.00000 0.00034 0.00034 1.89480 A32 1.88083 0.00014 0.00000 0.00145 0.00145 1.88229 A33 1.93127 0.00022 0.00000 0.00180 0.00180 1.93307 A34 1.92321 -0.00028 0.00000 -0.00236 -0.00236 1.92085 A35 1.93229 0.00005 0.00000 0.00053 0.00053 1.93282 A36 1.89418 -0.00002 0.00000 -0.00054 -0.00054 1.89364 A37 1.89400 -0.00001 0.00000 0.00110 0.00110 1.89511 A38 1.88778 0.00003 0.00000 -0.00056 -0.00056 1.88722 A39 1.97859 0.00018 0.00000 0.00080 0.00080 1.97939 A40 2.12904 0.00055 0.00000 0.00218 0.00218 2.13122 A41 2.17538 -0.00073 0.00000 -0.00290 -0.00290 2.17247 A42 1.93100 -0.00011 0.00000 -0.00060 -0.00060 1.93040 A43 2.10483 -0.00012 0.00000 -0.00080 -0.00080 2.10403 A44 2.24704 0.00024 0.00000 0.00145 0.00145 2.24848 A45 1.98819 0.00028 0.00000 0.00119 0.00119 1.98938 A46 2.08930 -0.00008 0.00000 -0.00034 -0.00034 2.08896 A47 2.20555 -0.00020 0.00000 -0.00083 -0.00083 2.20472 A48 2.11680 -0.00025 0.00000 -0.00102 -0.00102 2.11578 A49 2.09713 -0.00005 0.00000 -0.00024 -0.00024 2.09689 A50 2.06924 0.00030 0.00000 0.00127 0.00127 2.07051 A51 2.11145 -0.00016 0.00000 -0.00063 -0.00063 2.11081 A52 2.09681 0.00024 0.00000 0.00135 0.00135 2.09816 A53 2.07475 -0.00008 0.00000 -0.00068 -0.00068 2.07407 A54 2.09447 -0.00035 0.00000 -0.00148 -0.00148 2.09299 A55 2.10013 -0.00016 0.00000 -0.00132 -0.00132 2.09880 A56 2.08854 0.00051 0.00000 0.00281 0.00281 2.09135 A57 2.09729 -0.00027 0.00000 -0.00113 -0.00113 2.09616 A58 2.10046 -0.00044 0.00000 -0.00180 -0.00180 2.09866 A59 2.08543 0.00071 0.00000 0.00293 0.00293 2.08836 A60 2.09596 -0.00048 0.00000 -0.00209 -0.00209 2.09387 A61 2.08851 0.00051 0.00000 0.00272 0.00272 2.09123 A62 2.09872 -0.00003 0.00000 -0.00063 -0.00063 2.09808 A63 2.10975 -0.00002 0.00000 0.00002 0.00001 2.10976 A64 2.08190 0.00027 0.00000 0.00165 0.00165 2.08355 A65 2.09151 -0.00026 0.00000 -0.00166 -0.00166 2.08985 A66 2.09854 0.00042 0.00000 0.00162 0.00162 2.10016 A67 2.14909 0.00001 0.00000 -0.00002 -0.00002 2.14906 A68 2.03548 -0.00043 0.00000 -0.00158 -0.00158 2.03390 A69 2.09446 -0.00002 0.00000 -0.00003 -0.00003 2.09443 A70 2.08738 0.00021 0.00000 0.00126 0.00126 2.08864 A71 2.10134 -0.00019 0.00000 -0.00122 -0.00123 2.10011 A72 2.06921 -0.00036 0.00000 -0.00143 -0.00143 2.06778 A73 2.07194 -0.00003 0.00000 -0.00011 -0.00011 2.07183 A74 2.14203 0.00040 0.00000 0.00154 0.00154 2.14358 A75 2.05912 -0.00026 0.00000 -0.00127 -0.00127 2.05785 A76 2.10117 0.00040 0.00000 0.00231 0.00231 2.10348 A77 2.12289 -0.00014 0.00000 -0.00103 -0.00103 2.12185 A78 2.08004 0.00002 0.00000 0.00012 0.00012 2.08016 A79 2.12038 -0.00024 0.00000 -0.00150 -0.00150 2.11887 A80 2.08277 0.00022 0.00000 0.00138 0.00138 2.08415 A81 2.08436 -0.00016 0.00000 -0.00068 -0.00068 2.08367 A82 2.04360 -0.00012 0.00000 -0.00053 -0.00053 2.04307 A83 2.15523 0.00028 0.00000 0.00121 0.00121 2.15644 A84 3.13982 0.00003 0.00000 0.00201 0.00201 3.14183 A85 3.14455 -0.00005 0.00000 -0.00285 -0.00285 3.14171 D1 -0.00165 -0.00001 0.00000 -0.00127 -0.00127 -0.00292 D2 3.12088 0.00004 0.00000 0.00349 0.00350 3.12437 D3 0.00790 0.00001 0.00000 0.00060 0.00060 0.00850 D4 -3.10882 -0.00004 0.00000 -0.00138 -0.00138 -3.11020 D5 1.22354 0.00041 0.00000 0.02917 0.02917 1.25272 D6 -0.87706 0.00070 0.00000 0.03535 0.03534 -0.84172 D7 -2.97443 0.00038 0.00000 0.03146 0.03147 -2.94296 D8 -0.00166 0.00000 0.00000 -0.00008 -0.00008 -0.00174 D9 3.13403 0.00001 0.00000 0.00077 0.00077 3.13480 D10 0.00036 0.00002 0.00000 0.00094 0.00094 0.00130 D11 -3.13525 0.00006 0.00000 0.00243 0.00243 -3.13282 D12 -3.13458 -0.00000 0.00000 -0.00005 -0.00005 -3.13463 D13 0.01299 0.00004 0.00000 0.00144 0.00144 0.01443 D14 -1.65593 0.00000 0.00000 0.00097 0.00097 -1.65496 D15 2.47261 -0.00001 0.00000 0.00333 0.00332 2.47593 D16 0.43949 0.00009 0.00000 0.00487 0.00487 0.44436 D17 1.47836 0.00002 0.00000 0.00204 0.00204 1.48040 D18 -0.67628 0.00001 0.00000 0.00439 0.00439 -0.67189 D19 -2.70940 0.00011 0.00000 0.00594 0.00594 -2.70346 D20 0.00249 -0.00002 0.00000 -0.00081 -0.00081 0.00168 D21 3.13688 -0.00000 0.00000 -0.00007 -0.00007 3.13681 D22 -0.00230 0.00004 0.00000 0.00137 0.00136 -0.00094 D23 -3.13656 0.00001 0.00000 0.00061 0.00061 -3.13595 D24 0.00107 -0.00003 0.00000 -0.00133 -0.00133 -0.00026 D25 3.13645 -0.00007 0.00000 -0.00289 -0.00289 3.13356 D26 -0.00511 0.00002 0.00000 0.00158 0.00158 -0.00352 D27 -3.12704 -0.00005 0.00000 -0.00339 -0.00338 -3.13042 D28 0.01154 -0.00001 0.00000 -0.00112 -0.00112 0.01042 D29 3.13625 0.00000 0.00000 0.00000 0.00000 3.13625 D30 0.89708 0.00057 0.00000 0.04391 0.04391 0.94099 D31 3.01078 0.00001 0.00000 0.03611 0.03611 3.04689 D32 -1.15004 0.00023 0.00000 0.03868 0.03868 -1.11135 D33 3.03938 0.00032 0.00000 0.03945 0.03945 3.07884 D34 -1.13009 -0.00023 0.00000 0.03166 0.03166 -1.09844 D35 0.99227 -0.00002 0.00000 0.03423 0.03423 1.02650 D36 -1.16377 0.00028 0.00000 0.03825 0.03825 -1.12553 D37 0.94993 -0.00027 0.00000 0.03045 0.03045 0.98038 D38 3.07230 -0.00006 0.00000 0.03302 0.03302 3.10532 D39 -1.06515 -0.00023 0.00000 -0.01162 -0.01161 -1.07676 D40 1.08164 -0.00018 0.00000 -0.01434 -0.01433 1.06731 D41 3.13583 -0.00025 0.00000 -0.01393 -0.01393 3.12191 D42 3.10738 0.00001 0.00000 -0.00593 -0.00593 3.10145 D43 -1.02902 0.00007 0.00000 -0.00865 -0.00865 -1.03767 D44 1.02518 -0.00001 0.00000 -0.00824 -0.00825 1.01693 D45 0.98976 0.00011 0.00000 -0.00673 -0.00674 0.98303 D46 3.13654 0.00016 0.00000 -0.00945 -0.00945 3.12709 D47 -1.09244 0.00009 0.00000 -0.00904 -0.00905 -1.10149 D48 -0.02107 -0.00005 0.00000 0.01353 0.01353 -0.00754 D49 3.13449 -0.00007 0.00000 0.01202 0.01202 -3.13667 D50 2.06234 0.00010 0.00000 0.01495 0.01495 2.07729 D51 -1.06528 0.00008 0.00000 0.01345 0.01345 -1.05184 D52 -2.11483 0.00012 0.00000 0.01460 0.01460 -2.10024 D53 1.04073 0.00011 0.00000 0.01309 0.01309 1.05382 D54 1.02280 -0.00016 0.00000 0.00364 0.00364 1.02644 D55 3.11773 -0.00021 0.00000 0.00259 0.00259 3.12032 D56 -1.07784 -0.00032 0.00000 0.00071 0.00071 -1.07713 D57 -1.13648 0.00031 0.00000 0.00943 0.00943 -1.12706 D58 0.95844 0.00026 0.00000 0.00838 0.00838 0.96683 D59 3.04606 0.00015 0.00000 0.00650 0.00650 3.05256 D60 3.09591 0.00010 0.00000 0.00722 0.00722 3.10313 D61 -1.09235 0.00005 0.00000 0.00617 0.00617 -1.08617 D62 0.99527 -0.00006 0.00000 0.00429 0.00429 0.99956 D63 2.32084 0.00006 0.00000 0.01659 0.01658 2.33742 D64 -0.84203 0.00012 0.00000 0.02194 0.02194 -0.82009 D65 -1.79154 0.00010 0.00000 0.01406 0.01406 -1.77748 D66 1.32878 0.00017 0.00000 0.01942 0.01942 1.34820 D67 0.26774 0.00010 0.00000 0.01556 0.01556 0.28331 D68 -2.89512 0.00016 0.00000 0.02092 0.02092 -2.87420 D69 -0.01251 -0.00000 0.00000 0.00012 0.00012 -0.01239 D70 -3.13589 -0.00002 0.00000 -0.00109 -0.00109 -3.13698 D71 3.10163 0.00004 0.00000 0.00226 0.00226 3.10389 D72 -0.02175 0.00002 0.00000 0.00105 0.00105 -0.02070 D73 2.84466 0.00004 0.00000 0.00420 0.00420 2.84886 D74 -0.30087 0.00005 0.00000 0.00459 0.00459 -0.29628 D75 -0.31610 0.00006 0.00000 0.00549 0.00549 -0.31061 D76 2.82156 0.00007 0.00000 0.00588 0.00588 2.82743 D77 3.12484 0.00001 0.00000 0.00077 0.00077 3.12560 D78 -0.03777 0.00007 0.00000 0.00328 0.00328 -0.03450 D79 -0.01288 0.00001 0.00000 0.00039 0.00039 -0.01249 D80 3.10769 0.00006 0.00000 0.00290 0.00290 3.11059 D81 -3.12658 -0.00002 0.00000 -0.00116 -0.00116 -3.12773 D82 0.00836 -0.00003 0.00000 -0.00145 -0.00145 0.00690 D83 0.01118 -0.00002 0.00000 -0.00079 -0.00079 0.01040 D84 -3.13706 -0.00002 0.00000 -0.00108 -0.00108 -3.13815 D85 0.00566 0.00001 0.00000 0.00040 0.00040 0.00606 D86 3.13677 0.00003 0.00000 0.00114 0.00114 3.13791 D87 -3.11518 -0.00005 0.00000 -0.00210 -0.00210 -3.11727 D88 0.01594 -0.00003 0.00000 -0.00136 -0.00136 0.01458 D89 -3.14106 -0.00001 0.00000 -0.00039 -0.00039 -3.14145 D90 0.00347 -0.00002 0.00000 -0.00082 -0.00082 0.00265 D91 0.01094 -0.00002 0.00000 -0.00110 -0.00110 0.00984 D92 -3.12771 -0.00003 0.00000 -0.00153 -0.00153 -3.12924 D93 3.13940 -0.00000 0.00000 0.00000 0.00000 3.13940 D94 -0.00110 0.00002 0.00000 0.00099 0.00099 -0.00012 D95 -0.00514 0.00001 0.00000 0.00043 0.00043 -0.00471 D96 3.13755 0.00003 0.00000 0.00141 0.00141 3.13896 D97 -0.00230 0.00001 0.00000 0.00038 0.00038 -0.00192 D98 -3.13720 0.00001 0.00000 0.00067 0.00067 -3.13653 D99 3.13820 -0.00001 0.00000 -0.00061 -0.00061 3.13759 D100 0.00329 -0.00001 0.00000 -0.00032 -0.00032 0.00297 D101 -3.13100 -0.00001 0.00000 -0.00086 -0.00086 -3.13186 D102 0.00630 0.00005 0.00000 0.00196 0.00196 0.00826 D103 -0.00249 0.00001 0.00000 0.00056 0.00056 -0.00193 D104 3.13481 0.00007 0.00000 0.00338 0.00339 3.13819 D105 -0.01061 0.00003 0.00000 0.00167 0.00167 -0.00893 D106 3.13023 0.00002 0.00000 0.00121 0.00121 3.13143 D107 -3.13870 0.00001 0.00000 0.00019 0.00019 -3.13850 D108 0.00214 -0.00000 0.00000 -0.00027 -0.00027 0.00186 D109 -3.14002 -0.00002 0.00000 -0.00087 -0.00087 -3.14089 D110 0.00173 -0.00001 0.00000 -0.00061 -0.00061 0.00112 D111 0.00590 -0.00008 0.00000 -0.00373 -0.00372 0.00218 D112 -3.13554 -0.00008 0.00000 -0.00346 -0.00346 -3.13899 D113 3.14136 0.00002 0.00000 0.00059 0.00059 -3.14124 D114 -0.00147 0.00002 0.00000 0.00092 0.00092 -0.00055 D115 -0.00039 0.00001 0.00000 0.00032 0.00032 -0.00007 D116 3.13997 0.00001 0.00000 0.00066 0.00066 3.14062 D117 -0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00007 D118 -3.14062 -0.00001 0.00000 -0.00031 -0.00031 -3.14094 D119 -3.14039 -0.00001 0.00000 -0.00036 -0.00036 -3.14075 D120 0.00222 -0.00001 0.00000 -0.00065 -0.00065 0.00157 D121 3.13997 -0.00001 0.00000 -0.00045 -0.00045 3.13952 D122 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00262 -0.00000 0.00000 -0.00017 -0.00017 -0.00279 D124 3.13971 0.00000 0.00000 0.00029 0.00029 3.14000 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.140161 0.001800 NO RMS Displacement 0.032695 0.001200 NO Predicted change in Energy=-1.249186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953738 8.010392 6.724446 2 9 0 -1.994352 10.833626 2.750283 3 9 0 2.396058 9.310542 -0.076537 4 8 0 1.099654 8.434201 4.463605 5 7 0 1.100568 11.260749 5.083017 6 7 0 2.080134 11.076876 6.008904 7 7 0 2.661599 12.716214 4.567858 8 7 0 -0.480673 7.366447 6.504389 9 7 0 3.742673 4.109386 11.979509 10 6 0 2.990232 11.968239 5.657690 11 6 0 1.472191 12.245288 4.235595 12 6 0 -0.108039 10.453663 5.105591 13 6 0 -0.048241 9.204461 4.168085 14 6 0 -1.348202 8.340462 4.383417 15 6 0 -1.391691 7.114229 3.449243 16 6 0 -1.456710 7.889866 5.820739 17 6 0 -2.164380 7.299355 8.084786 18 6 0 -0.852295 7.028954 7.794167 19 6 0 2.970306 4.605535 11.276651 20 6 0 0.134446 6.417404 8.701545 21 6 0 -0.078001 6.379487 10.089147 22 6 0 0.845295 5.786020 10.935455 23 6 0 2.015579 5.218723 10.407443 24 6 0 2.243619 5.259757 9.024444 25 6 0 1.311954 5.853995 8.185807 26 6 0 0.075673 9.646469 2.704761 27 6 0 1.191440 9.275806 1.946991 28 6 0 1.301930 9.688375 0.629630 29 6 0 0.343939 10.469455 0.004798 30 6 0 -0.772158 10.848095 0.745314 31 6 0 -0.880770 10.434431 2.062140 32 1 0 3.913126 12.086512 6.204930 33 1 0 0.856205 12.581265 3.416168 34 1 0 0.950190 7.998567 5.321218 35 1 0 -2.209619 8.973868 4.165576 36 1 0 -2.708804 7.106116 8.995033 37 1 0 -0.963915 6.831948 10.517489 38 1 0 0.671847 5.766078 12.004110 39 1 0 3.146771 4.825069 8.614473 40 1 0 1.489422 5.879400 7.119013 41 1 0 1.964523 8.668706 2.395150 42 1 0 0.468590 10.771586 -1.026944 43 1 0 -1.555573 11.457582 0.313169 44 1 0 -0.955750 11.084532 4.840335 45 1 0 -0.232886 10.126315 6.136272 46 1 0 -0.523124 6.474524 3.610407 47 1 0 -2.293293 6.529052 3.641196 48 1 0 -1.405106 7.425386 2.403451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.968405 0.000000 3 F 8.750090 5.439338 0.000000 4 O 4.660580 4.273826 4.802241 0.000000 5 N 5.449450 3.899053 5.665915 2.893621 0.000000 6 N 5.937608 5.222952 6.344473 3.214502 1.360377 7 N 7.637253 5.340936 5.765372 4.559185 2.195583 8 N 2.564983 5.329716 7.440677 2.793266 4.436914 9 N 9.363517 12.779182 13.199001 9.065230 10.280287 10 C 7.220339 5.881024 6.348052 4.182050 2.098004 11 C 6.611926 4.026892 5.297240 3.836034 1.351128 12 C 4.085127 3.041386 5.867851 2.439036 1.453489 13 C 4.050024 2.907180 4.899251 1.413611 2.526892 14 C 2.857815 3.049673 5.903535 2.450963 3.874789 15 C 3.737654 3.832188 5.621561 2.996341 5.106290 16 C 1.752799 4.287480 7.186097 2.945015 4.294969 17 C 1.726031 6.401320 9.562931 5.005471 5.946691 18 C 2.554131 6.420327 8.815068 4.108220 5.391854 19 C 8.210354 11.667730 12.302915 8.035896 9.281643 20 C 3.997925 7.710533 9.515243 4.791580 6.122509 21 C 4.717089 8.796061 10.865228 6.103724 7.090633 22 C 6.092050 10.026912 11.665809 6.997315 8.018033 23 C 6.786161 10.307220 11.260621 6.819636 8.105111 24 C 6.314151 9.401783 9.962929 5.673359 7.270028 25 C 4.998174 8.079190 9.021603 4.534018 6.237385 26 C 5.292631 2.386717 3.637671 2.368895 3.051625 27 C 6.450414 3.636117 2.355202 2.655196 3.712534 28 C 7.620572 4.083411 1.355929 4.038964 4.727109 29 C 7.878790 3.624625 2.358154 4.959266 5.194896 30 C 6.968634 2.348162 3.616228 4.812094 4.742684 31 C 5.648917 1.368563 4.071199 3.700004 3.705969 32 H 8.002404 6.957198 7.033088 4.928206 3.138639 33 H 6.808321 3.409299 5.026705 4.284218 2.140529 34 H 4.148474 4.828830 5.739998 0.973457 3.274322 35 H 2.833693 2.346933 6.270656 3.366207 4.126604 36 H 2.456272 7.307646 10.640136 6.066466 6.861207 37 H 4.442443 8.797996 11.387108 6.593561 7.308204 38 H 6.786506 10.882186 12.707405 8.010063 8.847414 39 H 7.136854 9.844929 9.809011 5.869091 7.620767 40 H 4.943528 7.467720 8.023132 3.705417 5.766749 41 H 6.585247 4.526113 2.589867 2.254217 3.832719 42 H 8.911821 4.509697 2.598664 6.000645 6.162005 43 H 7.412317 2.553697 4.514093 5.780759 5.463083 44 H 4.122155 2.347332 6.209452 3.375036 2.078074 45 H 3.496586 3.881749 6.795280 2.727037 2.043131 46 H 4.238397 4.680395 5.491646 2.683596 5.264304 47 H 3.483818 4.405956 6.599108 3.977190 5.998841 48 H 4.627256 3.476149 4.914570 3.396434 5.307399 6 7 8 9 10 6 N 0.000000 7 N 2.258793 0.000000 8 N 4.535474 6.499541 0.000000 9 N 9.325131 11.409592 7.643431 0.000000 10 C 1.321422 1.362058 5.825854 10.114006 0.000000 11 C 2.208938 1.321689 5.724002 11.459328 2.098466 12 C 2.447953 3.616517 3.409750 10.115759 3.492569 13 C 3.380021 4.453702 3.003932 10.067232 4.369178 14 C 4.677998 5.937990 2.489947 10.075695 5.797115 15 C 5.857304 7.004477 3.198045 10.399818 6.902166 16 C 4.764631 6.467133 1.301535 8.902588 6.036141 17 C 6.049368 8.062333 2.310199 7.761317 7.366090 18 C 5.307728 7.423035 1.384027 6.866927 6.612570 19 C 8.391652 10.530258 6.504335 1.156167 9.261886 20 C 5.722473 7.946627 2.471143 5.393635 6.944950 21 C 6.585697 8.839918 3.739883 4.829532 7.764407 22 C 7.334091 9.585032 4.887769 3.506559 8.406866 23 C 7.325932 9.525255 5.106645 2.585513 8.310600 24 C 6.554318 8.696817 4.267386 3.507553 7.542956 25 C 5.710297 7.874080 2.885859 4.831587 6.825831 26 C 4.120837 4.425097 4.466005 11.407328 4.754478 27 C 4.531310 4.568010 5.216463 11.569447 4.924849 28 C 5.609825 5.150354 6.563674 12.880298 5.773174 29 C 6.279540 5.589363 7.249367 13.978397 6.419066 30 C 5.991102 5.467394 6.736007 13.856444 6.288222 31 C 4.975605 4.902401 5.413519 12.638695 5.501382 32 H 2.101820 2.154727 6.455553 9.849333 1.079441 33 H 3.237819 2.145705 6.206342 12.386898 3.155043 34 H 3.350474 5.074709 1.961336 8.201007 4.475856 35 H 5.120789 6.155952 3.323117 10.961319 6.183131 36 H 6.900568 8.939481 3.351962 7.714210 8.201043 37 H 6.900217 9.119597 4.077276 5.630436 8.101507 38 H 8.132056 10.371179 5.842637 3.489299 9.171627 39 H 6.856515 8.881478 4.906058 3.491528 7.732525 40 H 5.347433 7.390833 2.543687 5.642209 6.439088 41 H 4.344177 4.646385 4.955876 10.761466 4.752175 42 H 7.224503 6.316064 8.319679 14.975725 7.243962 43 H 6.767917 6.121362 7.498266 14.770608 7.034843 44 H 3.253031 3.977669 4.101089 11.031575 4.125504 45 H 2.503968 4.188740 2.795314 9.281806 3.743022 46 H 5.806151 7.072331 3.028607 9.686732 6.834906 47 H 6.739110 7.980640 3.490658 10.574267 7.846441 48 H 6.203191 7.015384 4.204253 11.366458 7.109612 11 12 13 14 15 11 C 0.000000 12 C 2.542428 0.000000 13 C 3.400427 1.563010 0.000000 14 C 4.819142 2.554439 1.575678 0.000000 15 C 5.928569 3.942470 2.586631 1.542148 0.000000 16 C 5.482777 2.983857 2.538347 1.510200 2.495963 17 C 7.245907 4.801436 4.842315 3.930672 4.703145 18 C 6.728804 4.417124 4.304393 3.687709 4.379108 19 C 10.496983 9.042057 8.988518 8.950747 9.305315 20 C 7.463143 5.411198 5.324783 4.954052 5.513741 21 C 8.430587 6.437052 6.560514 6.165565 6.808374 22 C 9.327554 7.528815 7.634228 7.366533 7.925379 23 C 9.368009 7.747515 7.686029 7.572923 7.976151 24 C 8.504459 6.918407 6.663147 6.628051 6.909227 25 C 7.515216 5.714985 5.405353 5.264705 5.597582 26 C 3.323790 2.539547 1.533637 2.559484 3.019875 27 C 3.759568 3.612858 2.544633 3.641541 3.688053 28 C 4.423774 4.754777 3.818088 4.788631 4.672476 29 C 4.725058 5.120803 4.368864 5.154440 5.112157 30 C 4.378506 4.428165 3.865353 4.455989 4.651538 31 C 3.679611 3.140076 2.577001 3.160937 3.634396 32 H 3.140327 4.477110 5.305411 6.710617 7.775506 33 H 1.078786 2.882812 3.575781 4.876411 5.911227 34 H 4.414262 2.682134 1.944418 2.505787 3.125820 35 H 4.925729 2.736797 2.173645 1.091191 2.154158 36 H 8.157454 5.753069 5.897548 4.964056 5.700057 37 H 8.642977 6.567951 6.839752 6.328518 7.086803 38 H 10.147440 8.376827 8.587449 8.293552 8.902890 39 H 8.777155 7.388309 7.011244 7.103844 7.246896 40 H 6.988485 5.246868 4.704084 4.646764 4.826264 41 H 4.052354 3.850725 2.735243 3.877512 3.845996 42 H 5.556377 6.167784 5.450809 6.203475 6.072326 43 H 5.017296 5.105929 4.712640 5.130921 5.359713 44 H 2.758254 1.089481 2.193208 2.809397 4.229478 45 H 3.318118 1.088598 2.181209 2.739654 4.199478 46 H 6.137903 4.270997 2.826494 2.181747 1.090690 47 H 6.870773 4.724654 3.532092 2.173774 1.091862 48 H 5.904832 4.260799 2.849583 2.181941 1.091182 16 17 18 19 20 16 C 0.000000 17 C 2.444465 0.000000 18 C 2.236271 1.370818 0.000000 19 C 7.755791 6.618888 5.710773 0.000000 20 C 3.605408 2.538272 1.473426 4.237470 0.000000 21 C 4.733011 3.035885 2.507643 3.721458 1.404283 22 C 5.990469 4.413008 3.780792 2.454717 2.427819 23 C 6.342685 5.214961 4.281453 1.429345 2.808129 24 C 5.556405 4.947057 3.772045 2.455304 2.427555 25 C 4.171788 3.766187 2.493568 3.723185 1.403546 26 C 3.891422 6.282630 5.797807 10.356989 6.811148 27 C 4.892795 7.269140 6.588980 10.583872 7.410243 28 C 6.147547 8.561662 7.940012 11.915444 8.787382 29 C 6.612245 9.034788 8.598970 12.974515 9.596687 30 C 5.914361 8.270410 8.017393 12.801744 9.151752 31 C 4.575323 6.910037 6.667400 11.563478 7.826166 32 H 6.826023 7.961583 7.128380 9.087150 7.256053 33 H 5.756801 7.669321 7.274201 11.396003 8.151645 34 H 2.460590 4.222173 3.210074 7.145678 3.819964 35 H 2.116954 4.262188 4.334939 9.822492 5.710093 36 H 3.501164 1.078096 2.212388 6.611428 2.940158 37 H 4.839577 2.752750 2.732719 4.583812 2.162381 38 H 6.875704 5.075059 4.652040 2.675625 3.408806 39 H 6.195964 5.883109 4.639239 2.677037 3.408404 40 H 3.795679 4.037233 2.694614 4.593660 2.151701 41 H 4.903681 7.162047 6.306555 9.818453 6.941769 42 H 7.674754 10.100125 9.672850 13.987753 10.663679 43 H 6.562902 8.835129 8.721965 13.697885 9.930982 44 H 3.379059 5.129796 5.018320 9.940698 6.154636 45 H 2.568854 3.939426 3.567342 8.195301 4.524553 46 H 2.785739 4.836748 4.233154 8.629512 5.133746 47 H 2.702238 4.511704 4.424200 9.471302 5.613689 48 H 3.449096 5.733232 5.433469 10.287345 6.561420 21 22 23 24 25 21 C 0.000000 22 C 1.385971 0.000000 23 C 2.414904 1.403634 0.000000 24 C 2.788783 2.425743 1.402274 0.000000 25 C 2.414709 2.789796 2.415435 1.387239 0.000000 26 C 8.076258 9.123580 9.093925 7.992598 6.778872 27 C 8.734692 9.648363 9.419043 8.205246 7.116610 28 C 10.116097 11.029366 10.774632 9.537942 8.473392 29 C 10.890361 11.902318 11.771983 10.587906 9.442903 30 C 10.380632 11.492595 11.524671 10.434003 9.200298 31 C 9.028835 10.164780 10.258486 9.220235 7.955358 32 H 7.974107 8.454919 8.272142 7.572417 7.038056 33 H 9.157698 10.134848 10.219056 9.326422 8.259135 34 H 5.139235 6.035397 5.893409 4.784132 3.596655 35 H 6.809060 8.082459 8.421064 7.565352 6.188484 36 H 2.940442 4.259050 5.279862 5.285490 4.288257 37 H 1.083070 2.131173 3.389983 3.871594 3.401869 38 H 2.146072 1.082822 2.157442 3.406646 3.872583 39 H 3.871696 3.406931 2.156223 1.082918 2.146858 40 H 3.395379 3.871544 3.395160 2.140897 1.081753 41 H 8.283117 9.082916 8.723636 7.459649 6.471487 42 H 11.964814 12.965214 12.805181 11.600060 10.477058 43 H 11.114855 12.278588 12.392370 11.346065 10.079748 44 H 7.103374 8.274568 8.615637 7.853071 6.610081 45 H 5.448663 6.559938 6.883528 6.177217 4.983958 46 H 6.494709 7.483511 7.363542 6.200187 4.968586 47 H 6.819528 7.975528 8.128064 7.153603 5.840119 48 H 7.869246 8.974794 8.979662 7.863885 6.579310 26 27 28 29 30 26 C 0.000000 27 C 1.398764 0.000000 28 C 2.410732 1.384869 0.000000 29 C 2.835326 2.432112 1.385009 0.000000 30 C 2.449930 2.787801 2.379113 1.391907 0.000000 31 C 1.395933 2.376914 2.715301 2.394533 1.384537 32 H 5.738558 5.782533 6.607070 7.334549 7.300204 33 H 3.119031 3.632756 4.041321 4.044700 3.576157 34 H 3.213442 3.615930 4.999017 5.893823 5.659081 35 H 2.794446 4.071914 5.034323 5.105831 4.156586 36 H 7.333092 8.342323 9.629850 10.072518 9.263416 37 H 8.369050 9.169047 10.538642 11.200831 10.567006 38 H 10.094095 10.664605 12.048245 12.892353 12.436741 39 H 8.222058 8.251527 9.529580 10.669652 10.656384 40 H 5.972864 6.194689 7.526986 8.543581 8.392062 41 H 2.149334 1.080313 2.143785 3.403348 3.867961 42 H 3.917383 3.406488 2.147566 1.082272 2.164765 43 H 3.414792 3.869832 3.375732 2.163246 1.082572 44 H 2.773542 4.031544 4.977591 5.044792 4.105948 45 H 3.478611 4.505790 5.733285 6.168099 5.465730 46 H 3.352608 3.681557 4.748125 5.450843 5.234395 47 H 4.025816 4.749563 5.654774 5.975379 5.417944 48 H 2.686392 3.220941 3.949127 4.251947 3.855513 31 32 33 34 35 31 C 0.000000 32 H 6.547787 0.000000 33 H 3.075609 4.167342 0.000000 34 H 4.461776 5.125547 4.963786 0.000000 35 H 2.885052 7.164881 4.793140 3.503015 0.000000 36 H 7.904708 8.742939 8.591291 5.261333 5.202052 37 H 9.191177 8.366250 9.316450 5.659154 6.818094 38 H 11.092651 9.169747 10.965104 7.051419 8.946249 39 H 9.519406 7.689067 9.613929 5.073616 8.105315 40 H 7.206807 6.725930 7.682903 2.830848 5.655212 41 H 3.365171 5.476575 4.192728 3.168570 4.544337 42 H 3.387755 8.117503 4.813151 6.944116 6.112843 43 H 2.135672 8.063192 4.087534 6.582111 4.630080 44 H 2.854229 5.154808 2.748025 3.658830 2.546053 45 H 4.136816 4.586557 3.822547 2.567352 3.019809 46 H 4.266837 7.609617 6.263589 2.724011 3.065811 47 H 4.443042 8.716520 6.826364 3.937274 2.501820 48 H 3.073398 8.028757 5.720333 3.793326 2.479945 36 37 38 39 40 36 H 0.000000 37 H 2.331883 0.000000 38 H 4.720068 2.453943 0.000000 39 H 6.295693 4.954469 4.301207 0.000000 40 H 4.759137 4.298354 4.954336 2.468769 0.000000 41 H 8.236512 8.827334 10.120690 7.406162 5.506435 42 H 11.134250 12.281968 13.960830 11.640045 9.556787 43 H 9.779568 11.219389 13.192145 11.619548 9.311692 44 H 6.013527 7.093279 9.069437 8.381865 6.185841 45 H 4.839865 5.530129 7.366256 6.757719 4.687047 46 H 5.845537 6.930356 8.507884 6.421021 4.088377 47 H 5.400854 7.010164 8.905757 7.565139 5.179400 48 H 6.726851 8.147664 9.961911 8.127609 5.744987 41 42 43 44 45 41 H 0.000000 42 H 4.286100 0.000000 43 H 4.950107 2.522643 0.000000 44 H 4.510338 6.045796 4.581941 0.000000 45 H 4.577033 7.226348 6.118031 1.766398 0.000000 46 H 3.532658 6.399473 6.063711 4.790830 4.449698 47 H 4.925418 6.886118 5.992528 4.896871 4.838489 48 H 3.591700 5.145425 4.544285 4.419239 4.754269 46 47 48 46 H 0.000000 47 H 1.771276 0.000000 48 H 1.771658 1.767570 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): 0.2265473 0.0709527 0.0649911 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 3103.2033211426 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= 0.017839 -0.008840 0.011409 Rot= 1.000000 0.000356 0.000219 -0.000300 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3152 2927. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3152 2927. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81538621 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.000448731 -0.000203839 -0.000231788 2 9 -0.000102335 -0.000228779 0.000034412 3 9 0.000759922 -0.000277977 -0.000439374 4 8 0.001418490 0.001129718 -0.001479365 5 7 0.001617720 0.000571633 0.000496179 6 7 -0.000178386 -0.000751649 0.000872315 7 7 0.000547937 0.000900694 -0.000414122 8 7 -0.000384785 -0.000496572 0.000489610 9 7 -0.000000727 -0.000095742 0.000105161 10 6 -0.001493231 -0.000216932 -0.000987407 11 6 -0.000189515 -0.000390447 0.000412944 12 6 -0.000237279 -0.000227105 -0.000325418 13 6 -0.000352586 0.000242633 0.000053001 14 6 0.000321944 0.000041229 -0.000273519 15 6 -0.000160506 -0.000030289 -0.000052817 16 6 -0.001264676 0.000625950 0.000090355 17 6 0.000199924 0.000014382 -0.000119267 18 6 0.000114547 -0.000141766 0.000430814 19 6 0.000114653 0.000130414 -0.000128615 20 6 0.000076854 -0.000049801 -0.000029473 21 6 -0.000063161 0.000015033 -0.000119112 22 6 0.000177086 -0.000097063 0.000058220 23 6 -0.000202765 0.000016652 0.000020999 24 6 0.000164127 -0.000113875 0.000117338 25 6 -0.000211498 0.000165240 0.000037981 26 6 -0.000105009 -0.000239033 0.000163595 27 6 0.000048314 -0.000108768 0.000025550 28 6 -0.001118455 0.000412037 0.000742106 29 6 0.000385608 -0.000139283 -0.000246402 30 6 -0.000125839 -0.000010278 0.000155819 31 6 -0.000092411 -0.000122079 -0.000021953 32 1 -0.000125231 -0.000042403 -0.000056005 33 1 0.000240195 0.000177801 0.000055881 34 1 -0.000362616 -0.000599497 0.000761945 35 1 -0.000079591 0.000082829 -0.000104070 36 1 -0.000007208 0.000038863 -0.000058300 37 1 0.000017724 -0.000031611 -0.000012631 38 1 0.000005634 0.000000727 -0.000047558 39 1 -0.000049313 0.000025456 0.000022379 40 1 0.000049146 -0.000060908 0.000040669 41 1 0.000064715 -0.000017339 0.000041121 42 1 -0.000070502 0.000028311 0.000037317 43 1 0.000026946 -0.000001563 -0.000029943 44 1 0.000125430 0.000141420 0.000002875 45 1 0.000128570 -0.000020873 -0.000118016 46 1 -0.000023738 -0.000016982 -0.000019652 47 1 -0.000041259 -0.000047414 0.000000693 48 1 -0.000011594 0.000018844 0.000045528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617720 RMS 0.000405199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240956 RMS 0.000295299 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= -6.94D-05 DEPred=-1.25D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2727D-01 Trust test= 5.55D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00230 0.00249 0.00390 0.00648 Eigenvalues --- 0.00990 0.01103 0.01181 0.01279 0.01403 Eigenvalues --- 0.01594 0.01633 0.01691 0.01701 0.01761 Eigenvalues --- 0.01948 0.02048 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 0.03963 0.04223 Eigenvalues --- 0.04631 0.05039 0.05349 0.05464 0.05567 Eigenvalues --- 0.05854 0.06359 0.07154 0.09681 0.12869 Eigenvalues --- 0.15411 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 0.16491 Eigenvalues --- 0.17295 0.17766 0.18255 0.21984 0.22073 Eigenvalues --- 0.22367 0.22849 0.23375 0.23550 0.23683 Eigenvalues --- 0.23846 0.24480 0.24651 0.24758 0.24997 Eigenvalues --- 0.24998 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25392 0.26573 0.28293 0.28444 Eigenvalues --- 0.29500 0.30525 0.32063 0.33029 0.34571 Eigenvalues --- 0.34672 0.34706 0.34754 0.34778 0.34937 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 0.37319 0.40957 0.41454 0.42161 Eigenvalues --- 0.42726 0.42921 0.43243 0.45169 0.45172 Eigenvalues --- 0.46229 0.46381 0.46433 0.46722 0.46948 Eigenvalues --- 0.47903 0.47941 0.48239 0.48769 0.50629 Eigenvalues --- 0.51111 0.51765 0.53124 0.53539 0.58335 Eigenvalues --- 0.61618 0.64247 1.30435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.57418090D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81462 0.18538 Iteration 1 RMS(Cart)= 0.03565699 RMS(Int)= 0.00030117 Iteration 2 RMS(Cart)= 0.00051635 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31231 -0.00050 0.00016 -0.00169 -0.00152 3.31079 R2 3.26173 0.00008 0.00027 -0.00092 -0.00064 3.26108 R3 2.58621 0.00003 0.00013 -0.00045 -0.00032 2.58589 R4 2.56233 0.00092 -0.00086 0.00434 0.00348 2.56582 R5 2.67134 0.00042 -0.00061 0.00291 0.00230 2.67364 R6 1.83957 0.00100 -0.00029 0.00236 0.00207 1.84164 R7 2.57074 -0.00060 -0.00036 0.00057 0.00021 2.57095 R8 2.55326 0.00004 0.00068 -0.00244 -0.00176 2.55150 R9 2.74670 0.00049 -0.00068 0.00338 0.00270 2.74940 R10 2.49713 -0.00003 -0.00003 0.00005 0.00002 2.49715 R11 2.57392 -0.00001 -0.00007 0.00025 0.00018 2.57409 R12 2.49763 -0.00035 -0.00080 0.00258 0.00179 2.49942 R13 2.45955 0.00063 -0.00009 0.00103 0.00093 2.46048 R14 2.61543 0.00017 -0.00010 0.00063 0.00053 2.61596 R15 2.18484 0.00010 -0.00012 0.00051 0.00039 2.18523 R16 2.03985 -0.00014 -0.00009 0.00007 -0.00002 2.03983 R17 2.03861 -0.00012 0.00006 -0.00048 -0.00041 2.03820 R18 2.95366 0.00005 0.00000 0.00013 0.00013 2.95379 R19 2.05882 -0.00002 0.00023 -0.00090 -0.00067 2.05815 R20 2.05715 -0.00012 0.00011 -0.00065 -0.00054 2.05661 R21 2.97760 0.00082 0.00031 0.00105 0.00136 2.97896 R22 2.89815 -0.00067 -0.00031 -0.00041 -0.00073 2.89743 R23 2.91424 0.00008 0.00001 0.00015 0.00016 2.91440 R24 2.85386 0.00077 0.00007 0.00144 0.00151 2.85537 R25 2.06205 0.00013 0.00018 -0.00042 -0.00024 2.06181 R26 2.06111 -0.00001 -0.00005 0.00016 0.00011 2.06122 R27 2.06332 0.00006 0.00010 -0.00027 -0.00016 2.06316 R28 2.06204 -0.00004 -0.00000 -0.00006 -0.00007 2.06197 R29 2.59047 -0.00020 -0.00002 -0.00022 -0.00024 2.59023 R30 2.03731 -0.00005 -0.00005 0.00007 0.00003 2.03733 R31 2.78437 0.00013 0.00004 0.00011 0.00015 2.78452 R32 2.70107 0.00005 0.00026 -0.00087 -0.00061 2.70046 R33 2.65371 -0.00003 -0.00024 0.00084 0.00060 2.65431 R34 2.65232 -0.00008 -0.00028 0.00093 0.00065 2.65296 R35 2.61911 0.00013 0.00006 -0.00003 0.00003 2.61913 R36 2.04671 -0.00003 0.00008 -0.00037 -0.00029 2.04642 R37 2.65248 -0.00014 -0.00022 0.00061 0.00038 2.65287 R38 2.04624 -0.00005 0.00002 -0.00017 -0.00015 2.04608 R39 2.64991 -0.00009 -0.00019 0.00055 0.00036 2.65028 R40 2.62150 0.00016 0.00007 -0.00004 0.00003 2.62153 R41 2.04642 -0.00006 0.00001 -0.00014 -0.00013 2.04629 R42 2.04422 -0.00003 0.00002 -0.00015 -0.00012 2.04409 R43 2.64328 -0.00019 -0.00009 0.00003 -0.00006 2.64322 R44 2.63793 -0.00014 -0.00005 -0.00001 -0.00006 2.63787 R45 2.61702 -0.00020 0.00007 -0.00055 -0.00048 2.61654 R46 2.04150 0.00007 0.00005 -0.00006 -0.00001 2.04149 R47 2.61729 -0.00012 0.00009 -0.00050 -0.00041 2.61688 R48 2.63032 0.00019 0.00008 -0.00001 0.00007 2.63039 R49 2.04520 -0.00004 -0.00001 -0.00003 -0.00004 2.04516 R50 2.61640 -0.00002 -0.00001 0.00004 0.00002 2.61642 R51 2.04576 -0.00001 0.00003 -0.00012 -0.00009 2.04567 A1 1.55822 0.00031 -0.00008 0.00104 0.00096 1.55918 A2 1.87899 -0.00021 0.00077 -0.00378 -0.00300 1.87599 A3 1.90426 0.00058 0.00033 0.00029 0.00063 1.90488 A4 2.10962 -0.00033 -0.00087 0.00238 0.00151 2.11113 A5 2.26929 -0.00025 0.00054 -0.00266 -0.00212 2.26717 A6 1.79657 -0.00108 -0.00100 0.00055 -0.00044 1.79613 A7 1.79529 -0.00097 -0.00069 -0.00021 -0.00090 1.79439 A8 1.96731 0.00044 0.00034 0.00013 0.00047 1.96778 A9 2.00085 0.00124 0.00117 -0.00065 0.00052 2.00137 A10 2.12705 -0.00065 -0.00060 0.00026 -0.00035 2.12670 A11 2.15527 -0.00059 -0.00057 0.00039 -0.00018 2.15509 A12 1.92781 0.00023 0.00018 0.00001 0.00020 1.92801 A13 2.14873 0.00016 0.00015 0.00029 0.00044 2.14917 A14 2.20662 -0.00040 -0.00033 -0.00033 -0.00065 2.20596 A15 1.98522 0.00065 0.00025 0.00112 0.00137 1.98659 A16 1.89830 -0.00025 0.00057 -0.00183 -0.00126 1.89704 A17 1.85151 -0.00030 -0.00082 0.00058 -0.00023 1.85128 A18 1.92467 0.00004 -0.00013 0.00220 0.00207 1.92674 A19 1.90917 -0.00029 -0.00026 -0.00115 -0.00141 1.90776 A20 1.89168 0.00013 0.00037 -0.00111 -0.00073 1.89095 A21 1.91895 -0.00046 0.00023 -0.00166 -0.00142 1.91753 A22 1.92047 0.00108 0.00088 0.00314 0.00402 1.92449 A23 1.86596 -0.00043 -0.00090 0.00015 -0.00074 1.86522 A24 1.90150 -0.00017 0.00036 -0.00106 -0.00070 1.90080 A25 1.92309 0.00080 -0.00002 0.00186 0.00184 1.92493 A26 1.93381 -0.00082 -0.00056 -0.00241 -0.00297 1.93084 A27 1.95680 -0.00016 -0.00009 0.00170 0.00160 1.95840 A28 1.93152 0.00114 0.00093 0.00381 0.00474 1.93626 A29 1.88149 -0.00041 -0.00046 -0.00211 -0.00256 1.87893 A30 1.91480 -0.00048 -0.00009 0.00077 0.00067 1.91547 A31 1.89480 0.00019 -0.00006 -0.00213 -0.00219 1.89261 A32 1.88229 -0.00030 -0.00027 -0.00239 -0.00265 1.87963 A33 1.93307 0.00005 -0.00033 0.00151 0.00117 1.93424 A34 1.92085 0.00002 0.00044 -0.00154 -0.00110 1.91975 A35 1.93282 -0.00006 -0.00010 0.00009 -0.00001 1.93281 A36 1.89364 -0.00003 0.00010 -0.00045 -0.00035 1.89329 A37 1.89511 0.00001 -0.00020 0.00080 0.00060 1.89570 A38 1.88722 0.00001 0.00010 -0.00044 -0.00034 1.88688 A39 1.97939 -0.00049 -0.00015 -0.00069 -0.00085 1.97854 A40 2.13122 -0.00020 -0.00040 0.00083 0.00041 2.13163 A41 2.17247 0.00069 0.00054 -0.00023 0.00029 2.17277 A42 1.93040 0.00013 0.00011 -0.00020 -0.00009 1.93031 A43 2.10403 -0.00011 0.00015 -0.00086 -0.00071 2.10332 A44 2.24848 -0.00002 -0.00027 0.00107 0.00080 2.24928 A45 1.98938 -0.00038 -0.00022 -0.00027 -0.00050 1.98889 A46 2.08896 0.00030 0.00006 0.00061 0.00067 2.08963 A47 2.20472 0.00008 0.00015 -0.00033 -0.00017 2.20455 A48 2.11578 -0.00006 0.00019 -0.00088 -0.00069 2.11509 A49 2.09689 0.00017 0.00004 0.00030 0.00035 2.09724 A50 2.07051 -0.00011 -0.00023 0.00058 0.00034 2.07085 A51 2.11081 0.00006 0.00012 -0.00026 -0.00014 2.11067 A52 2.09816 -0.00003 -0.00025 0.00085 0.00060 2.09876 A53 2.07407 -0.00003 0.00013 -0.00057 -0.00044 2.07363 A54 2.09299 0.00002 0.00027 -0.00099 -0.00071 2.09228 A55 2.09880 -0.00001 0.00025 -0.00093 -0.00069 2.09812 A56 2.09135 -0.00001 -0.00052 0.00192 0.00140 2.09275 A57 2.09616 0.00005 0.00021 -0.00064 -0.00043 2.09574 A58 2.09866 -0.00002 0.00033 -0.00129 -0.00096 2.09770 A59 2.08836 -0.00003 -0.00054 0.00193 0.00138 2.08974 A60 2.09387 0.00001 0.00039 -0.00142 -0.00104 2.09283 A61 2.09123 -0.00000 -0.00050 0.00187 0.00136 2.09259 A62 2.09808 -0.00000 0.00012 -0.00044 -0.00033 2.09776 A63 2.10976 0.00005 -0.00000 0.00018 0.00017 2.10994 A64 2.08355 0.00005 -0.00031 0.00138 0.00108 2.08463 A65 2.08985 -0.00010 0.00031 -0.00156 -0.00125 2.08860 A66 2.10016 -0.00017 -0.00030 0.00067 0.00037 2.10052 A67 2.14906 -0.00003 0.00000 -0.00005 -0.00006 2.14901 A68 2.03390 0.00020 0.00029 -0.00055 -0.00026 2.03364 A69 2.09443 -0.00015 0.00000 -0.00052 -0.00052 2.09391 A70 2.08864 0.00007 -0.00023 0.00110 0.00087 2.08951 A71 2.10011 0.00008 0.00023 -0.00058 -0.00035 2.09976 A72 2.06778 -0.00015 0.00027 -0.00140 -0.00113 2.06665 A73 2.07183 -0.00003 0.00002 -0.00015 -0.00013 2.07169 A74 2.14358 0.00018 -0.00029 0.00156 0.00127 2.14484 A75 2.05785 -0.00010 0.00024 -0.00112 -0.00089 2.05696 A76 2.10348 0.00013 -0.00043 0.00204 0.00162 2.10510 A77 2.12185 -0.00003 0.00019 -0.00092 -0.00073 2.12113 A78 2.08016 -0.00004 -0.00002 0.00004 0.00002 2.08018 A79 2.11887 -0.00002 0.00028 -0.00118 -0.00091 2.11797 A80 2.08415 0.00006 -0.00026 0.00114 0.00089 2.08504 A81 2.08367 -0.00009 0.00013 -0.00073 -0.00060 2.08307 A82 2.04307 0.00018 0.00010 0.00012 0.00022 2.04329 A83 2.15644 -0.00009 -0.00023 0.00061 0.00038 2.15683 A84 3.14183 -0.00014 -0.00037 -0.00404 -0.00441 3.13742 A85 3.14171 0.00013 0.00053 0.00327 0.00380 3.14551 D1 -0.00292 0.00009 0.00024 0.00383 0.00406 0.00114 D2 3.12437 -0.00009 -0.00065 -0.00366 -0.00430 3.12007 D3 0.00850 -0.00006 -0.00011 -0.00266 -0.00277 0.00573 D4 -3.11020 -0.00003 0.00026 -0.00278 -0.00252 -3.11272 D5 1.25272 0.00006 -0.00541 0.02803 0.02262 1.27534 D6 -0.84172 -0.00012 -0.00655 0.02841 0.02186 -0.81986 D7 -2.94296 0.00051 -0.00583 0.02944 0.02361 -2.91936 D8 -0.00174 -0.00004 0.00002 -0.00159 -0.00158 -0.00332 D9 3.13480 0.00003 -0.00014 0.00190 0.00177 3.13656 D10 0.00130 0.00000 -0.00017 0.00116 0.00098 0.00229 D11 -3.13282 0.00007 -0.00045 0.00387 0.00342 -3.12940 D12 -3.13463 -0.00007 0.00001 -0.00279 -0.00277 -3.13740 D13 0.01443 -0.00001 -0.00027 -0.00007 -0.00034 0.01410 D14 -1.65496 0.00019 -0.00018 0.00573 0.00555 -1.64941 D15 2.47593 -0.00012 -0.00062 0.00347 0.00286 2.47879 D16 0.44436 0.00001 -0.00090 0.00535 0.00445 0.44881 D17 1.48040 0.00028 -0.00038 0.01006 0.00968 1.49009 D18 -0.67189 -0.00003 -0.00081 0.00780 0.00699 -0.66490 D19 -2.70346 0.00009 -0.00110 0.00969 0.00858 -2.69488 D20 0.00168 0.00007 0.00015 0.00157 0.00172 0.00340 D21 3.13681 0.00001 0.00001 0.00035 0.00036 3.13717 D22 -0.00094 -0.00006 -0.00025 -0.00091 -0.00116 -0.00210 D23 -3.13595 -0.00001 -0.00011 0.00034 0.00022 -3.13572 D24 -0.00026 0.00003 0.00025 -0.00019 0.00006 -0.00020 D25 3.13356 -0.00003 0.00054 -0.00301 -0.00247 3.13109 D26 -0.00352 -0.00009 -0.00029 -0.00390 -0.00420 -0.00772 D27 -3.13042 0.00011 0.00063 0.00378 0.00440 -3.12602 D28 0.01042 0.00004 0.00021 0.00181 0.00201 0.01244 D29 3.13625 0.00004 -0.00000 0.00216 0.00216 3.13841 D30 0.94099 -0.00061 -0.00814 0.00250 -0.00564 0.93534 D31 3.04689 0.00033 -0.00669 0.00468 -0.00201 3.04488 D32 -1.11135 -0.00029 -0.00717 0.00219 -0.00498 -1.11633 D33 3.07884 -0.00044 -0.00731 0.00258 -0.00473 3.07411 D34 -1.09844 0.00050 -0.00587 0.00476 -0.00111 -1.09954 D35 1.02650 -0.00012 -0.00635 0.00227 -0.00407 1.02243 D36 -1.12553 -0.00044 -0.00709 0.00185 -0.00524 -1.13077 D37 0.98038 0.00050 -0.00564 0.00403 -0.00162 0.97877 D38 3.10532 -0.00012 -0.00612 0.00154 -0.00458 3.10074 D39 -1.07676 0.00013 0.00215 0.01448 0.01663 -1.06013 D40 1.06731 0.00022 0.00266 0.01946 0.02212 1.08943 D41 3.12191 0.00026 0.00258 0.01746 0.02004 -3.14124 D42 3.10145 0.00014 0.00110 0.01525 0.01635 3.11779 D43 -1.03767 0.00023 0.00160 0.02023 0.02183 -1.01584 D44 1.01693 0.00027 0.00153 0.01823 0.01976 1.03669 D45 0.98303 -0.00023 0.00125 0.01515 0.01639 0.99942 D46 3.12709 -0.00014 0.00175 0.02013 0.02188 -3.13421 D47 -1.10149 -0.00010 0.00168 0.01813 0.01980 -1.08169 D48 -0.00754 0.00014 -0.00251 -0.03284 -0.03535 -0.04289 D49 -3.13667 0.00002 -0.00223 -0.03967 -0.04190 3.10462 D50 2.07729 -0.00023 -0.00277 -0.03370 -0.03647 2.04082 D51 -1.05184 -0.00035 -0.00249 -0.04053 -0.04302 -1.09486 D52 -2.10024 -0.00045 -0.00271 -0.03537 -0.03807 -2.13831 D53 1.05382 -0.00057 -0.00243 -0.04220 -0.04462 1.00920 D54 1.02644 0.00049 -0.00067 0.00709 0.00642 1.03286 D55 3.12032 0.00050 -0.00048 0.00650 0.00602 3.12634 D56 -1.07713 0.00049 -0.00013 0.00502 0.00489 -1.07224 D57 -1.12706 -0.00051 -0.00175 0.00045 -0.00129 -1.12835 D58 0.96683 -0.00050 -0.00155 -0.00013 -0.00169 0.96514 D59 3.05256 -0.00052 -0.00121 -0.00161 -0.00282 3.04974 D60 3.10313 0.00001 -0.00134 0.00413 0.00279 3.10592 D61 -1.08617 0.00002 -0.00114 0.00354 0.00240 -1.08378 D62 0.99956 0.00001 -0.00080 0.00206 0.00127 1.00083 D63 2.33742 -0.00006 -0.00307 0.00656 0.00349 2.34091 D64 -0.82009 -0.00027 -0.00407 -0.00177 -0.00584 -0.82593 D65 -1.77748 0.00019 -0.00261 0.01190 0.00929 -1.76819 D66 1.34820 -0.00002 -0.00360 0.00356 -0.00004 1.34816 D67 0.28331 -0.00003 -0.00289 0.00839 0.00551 0.28882 D68 -2.87420 -0.00024 -0.00388 0.00006 -0.00382 -2.87802 D69 -0.01239 0.00002 -0.00002 0.00113 0.00111 -0.01128 D70 -3.13698 0.00003 0.00020 0.00074 0.00094 -3.13604 D71 3.10389 -0.00000 -0.00042 0.00122 0.00080 3.10470 D72 -0.02070 0.00000 -0.00019 0.00083 0.00064 -0.02006 D73 2.84886 0.00003 -0.00078 0.00480 0.00402 2.85288 D74 -0.29628 0.00003 -0.00085 0.00500 0.00415 -0.29213 D75 -0.31061 0.00002 -0.00102 0.00520 0.00418 -0.30643 D76 2.82743 0.00002 -0.00109 0.00540 0.00431 2.83175 D77 3.12560 0.00001 -0.00014 0.00091 0.00077 3.12637 D78 -0.03450 0.00001 -0.00061 0.00259 0.00198 -0.03251 D79 -0.01249 0.00001 -0.00007 0.00071 0.00064 -0.01185 D80 3.11059 0.00001 -0.00054 0.00239 0.00185 3.11245 D81 -3.12773 -0.00001 0.00021 -0.00106 -0.00085 -3.12858 D82 0.00690 -0.00002 0.00027 -0.00148 -0.00121 0.00569 D83 0.01040 -0.00001 0.00015 -0.00087 -0.00072 0.00968 D84 -3.13815 -0.00002 0.00020 -0.00129 -0.00109 -3.13923 D85 0.00606 -0.00001 -0.00007 0.00009 0.00002 0.00608 D86 3.13791 -0.00001 -0.00021 0.00055 0.00033 3.13825 D87 -3.11727 -0.00000 0.00039 -0.00158 -0.00119 -3.11846 D88 0.01458 -0.00001 0.00025 -0.00112 -0.00087 0.01370 D89 -3.14145 -0.00001 0.00007 -0.00067 -0.00059 3.14114 D90 0.00265 -0.00001 0.00015 -0.00076 -0.00061 0.00205 D91 0.00984 -0.00001 0.00020 -0.00110 -0.00090 0.00895 D92 -3.12924 -0.00000 0.00028 -0.00119 -0.00091 -3.13015 D93 3.13940 0.00002 -0.00000 0.00051 0.00051 3.13991 D94 -0.00012 0.00001 -0.00018 0.00102 0.00083 0.00072 D95 -0.00471 0.00001 -0.00008 0.00061 0.00053 -0.00418 D96 3.13896 0.00000 -0.00026 0.00111 0.00085 3.13981 D97 -0.00192 -0.00000 -0.00007 0.00021 0.00014 -0.00177 D98 -3.13653 0.00000 -0.00012 0.00062 0.00050 -3.13603 D99 3.13759 0.00000 0.00011 -0.00029 -0.00018 3.13741 D100 0.00297 0.00001 0.00006 0.00012 0.00018 0.00315 D101 -3.13186 -0.00003 0.00016 -0.00245 -0.00229 -3.13415 D102 0.00826 -0.00007 -0.00036 -0.00213 -0.00250 0.00577 D103 -0.00193 0.00008 -0.00010 0.00394 0.00384 0.00191 D104 3.13819 0.00004 -0.00063 0.00426 0.00364 -3.14136 D105 -0.00893 -0.00008 -0.00031 -0.00010 -0.00041 -0.00934 D106 3.13143 0.00005 -0.00022 0.00349 0.00326 3.13469 D107 -3.13850 -0.00019 -0.00004 -0.00670 -0.00673 3.13795 D108 0.00186 -0.00006 0.00005 -0.00311 -0.00306 -0.00120 D109 -3.14089 -0.00004 0.00016 -0.00196 -0.00180 3.14049 D110 0.00112 -0.00005 0.00011 -0.00230 -0.00219 -0.00106 D111 0.00218 0.00001 0.00069 -0.00229 -0.00160 0.00058 D112 -3.13899 -0.00000 0.00064 -0.00262 -0.00198 -3.14097 D113 -3.14124 -0.00003 -0.00011 -0.00082 -0.00093 3.14101 D114 -0.00055 0.00001 -0.00017 0.00079 0.00062 0.00007 D115 -0.00007 -0.00002 -0.00006 -0.00049 -0.00055 -0.00062 D116 3.14062 0.00002 -0.00012 0.00113 0.00101 -3.14156 D117 -0.00007 0.00004 0.00000 0.00141 0.00142 0.00134 D118 -3.14094 0.00006 0.00006 0.00201 0.00207 -3.13887 D119 -3.14075 0.00000 0.00007 -0.00022 -0.00016 -3.14091 D120 0.00157 0.00002 0.00012 0.00037 0.00049 0.00206 D121 3.13952 0.00013 0.00008 0.00394 0.00402 -3.13964 D122 -0.00087 0.00000 -0.00000 0.00043 0.00043 -0.00044 D123 -0.00279 0.00011 0.00003 0.00335 0.00338 0.00060 D124 3.14000 -0.00002 -0.00005 -0.00015 -0.00021 3.13979 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.197318 0.001800 NO RMS Displacement 0.035622 0.001200 NO Predicted change in Energy=-7.998156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947096 8.012394 6.712426 2 9 0 -2.043202 10.754150 2.750034 3 9 0 2.395770 9.414958 -0.095074 4 8 0 1.122896 8.426822 4.428924 5 7 0 1.133331 11.243928 5.083514 6 7 0 2.124576 11.044838 5.993856 7 7 0 2.686749 12.709640 4.573773 8 7 0 -0.474563 7.365770 6.506609 9 7 0 3.710719 4.116210 12.016782 10 6 0 3.029898 11.942214 5.645575 11 6 0 1.492457 12.243006 4.249307 12 6 0 -0.077864 10.438189 5.107596 13 6 0 -0.030811 9.198997 4.156067 14 6 0 -1.330826 8.335297 4.377447 15 6 0 -1.378886 7.105493 3.448061 16 6 0 -1.445839 7.891892 5.817334 17 6 0 -2.165915 7.304540 8.078701 18 6 0 -0.852935 7.031276 7.795507 19 6 0 2.946979 4.612928 11.304622 20 6 0 0.127913 6.419992 8.709557 21 6 0 -0.095207 6.381584 10.095791 22 6 0 0.822560 5.789355 10.948977 23 6 0 1.997569 5.224132 10.428752 24 6 0 2.236531 5.264691 9.047388 25 6 0 1.309994 5.857701 8.202198 26 6 0 0.073354 9.653774 2.695521 27 6 0 1.198805 9.326840 1.932027 28 6 0 1.288690 9.749117 0.616443 29 6 0 0.300408 10.495690 -0.002895 30 6 0 -0.827204 10.827779 0.742570 31 6 0 -0.915198 10.405549 2.058229 32 1 0 3.959798 12.051369 6.182738 33 1 0 0.864707 12.594561 3.445784 34 1 0 0.974066 7.966937 5.275155 35 1 0 -2.190863 8.969080 4.155915 36 1 0 -2.715952 7.115064 8.986379 37 1 0 -0.985309 6.831437 10.517766 38 1 0 0.640274 5.769041 12.016070 39 1 0 3.142784 4.830986 8.643449 40 1 0 1.495839 5.882208 7.136877 41 1 0 1.995497 8.746207 2.373856 42 1 0 0.408950 10.806333 -1.033907 43 1 0 -1.635033 11.407189 0.314140 44 1 0 -0.925808 11.075133 4.859621 45 1 0 -0.193460 10.098676 6.135115 46 1 0 -0.514187 6.461263 3.612375 47 1 0 -2.283781 6.526223 3.641927 48 1 0 -1.390535 7.412557 2.401077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902530 0.000000 3 F 8.766725 5.439903 0.000000 4 O 4.685186 4.273090 4.802414 0.000000 5 N 5.453994 3.971822 5.635305 2.892176 0.000000 6 N 5.952640 5.289353 6.309130 3.210356 1.360488 7 N 7.640561 5.433453 5.721690 4.561705 2.195736 8 N 2.563962 5.296565 7.484665 2.827452 4.432904 9 N 9.361781 12.768809 13.285439 9.102407 10.272172 10 C 7.232296 5.960872 6.304299 4.180296 2.097732 11 C 6.608681 4.118907 5.261889 3.838242 1.350196 12 C 4.085640 3.085528 5.850953 2.438855 1.454919 13 C 4.055579 2.906053 4.899708 1.414830 2.529254 14 C 2.858098 3.001133 5.920864 2.455968 3.876950 15 C 3.733340 3.773758 5.668815 2.994481 5.110047 16 C 1.751994 4.237652 7.213478 2.968541 4.292640 17 C 1.725690 6.348981 9.595490 5.039511 5.947685 18 C 2.553657 6.382266 8.859871 4.145521 5.389490 19 C 8.208822 11.653218 12.382100 8.071449 9.271552 20 C 3.997494 7.682095 9.572593 4.831271 6.117959 21 C 4.715927 8.767791 10.920626 6.146557 7.090460 22 C 6.091024 10.004221 11.729921 7.039711 8.015772 23 C 6.784924 10.289395 11.334572 6.857129 8.096693 24 C 6.314421 9.386530 10.041648 5.706967 7.258143 25 C 4.998494 8.058860 9.092729 4.568697 6.226463 26 C 5.287038 2.386127 3.638416 2.368889 3.058537 27 C 6.462854 3.635513 2.355765 2.655238 3.689361 28 C 7.623588 4.082132 1.357773 4.038683 4.713101 29 C 7.861843 3.624627 2.359454 4.959608 5.208183 30 C 6.932497 2.348187 3.617357 4.812139 4.781283 31 C 5.614032 1.368396 4.071916 3.699916 3.748560 32 H 8.018670 7.035783 6.986255 4.925567 3.138338 33 H 6.796840 3.510999 4.999170 4.289903 2.139749 34 H 4.176521 4.821690 5.740851 0.974552 3.286451 35 H 2.832470 2.277011 6.269523 3.368913 4.133478 36 H 2.455502 7.251727 10.672020 6.101464 6.862715 37 H 4.441158 8.766099 11.434101 6.638056 7.313673 38 H 6.784578 10.858719 12.769272 8.053665 8.847477 39 H 7.137005 9.834158 9.896091 5.896797 7.605056 40 H 4.945455 7.450169 8.098847 3.734590 5.752891 41 H 6.617469 4.525972 2.589028 2.255380 3.784730 42 H 8.892403 4.509322 2.600920 6.001193 6.175683 43 H 7.360992 2.554728 4.514844 5.781021 5.517012 44 H 4.110823 2.408726 6.191774 3.375831 2.078142 45 H 3.502623 3.912795 6.781360 2.727449 2.043978 46 H 4.235017 4.637930 5.562135 2.685185 5.268060 47 H 3.475148 4.327669 6.648923 3.979584 6.000964 48 H 4.622815 3.422570 4.957468 3.385001 5.314581 6 7 8 9 10 6 N 0.000000 7 N 2.259256 0.000000 8 N 4.533650 6.502822 0.000000 9 N 9.316512 11.414638 7.644491 0.000000 10 C 1.321435 1.362151 5.828075 10.114452 0.000000 11 C 2.208763 1.322634 5.722938 11.458586 2.098515 12 C 2.450351 3.617671 3.399171 10.102358 3.494237 13 C 3.380871 4.459174 3.013750 10.080904 4.371706 14 C 4.679124 5.942587 2.491285 10.078558 5.799475 15 C 5.854379 7.014491 3.200040 10.404945 6.903644 16 C 4.766560 6.468032 1.302030 8.903877 6.038777 17 C 6.061743 8.065233 2.309955 7.759431 7.377303 18 C 5.312269 7.426490 1.384309 6.866128 6.619359 19 C 8.381531 10.532274 6.504308 1.156374 9.260136 20 C 5.722840 7.950599 2.471933 5.392741 6.950139 21 C 6.595396 8.847388 3.740957 4.827753 7.777616 22 C 7.339521 9.592120 4.888992 3.504438 8.417605 23 C 7.318816 9.528305 5.106981 2.585385 8.311264 24 C 6.538096 8.697310 4.268504 3.508495 7.535985 25 C 5.696202 7.874643 2.886856 4.831907 6.820241 26 C 4.125722 4.438016 4.478791 11.435950 4.762450 27 C 4.506332 4.542702 5.250977 11.625949 4.897297 28 C 5.594119 5.136120 6.594199 12.944636 5.756183 29 C 6.292072 5.616235 7.264339 14.028565 6.437993 30 C 6.027945 5.528778 6.733054 13.883291 6.337086 31 C 5.013789 4.960930 5.405784 12.654157 5.549250 32 H 2.101623 2.154702 6.459356 9.852151 1.079432 33 H 3.237527 2.146030 6.205042 12.387261 3.154789 34 H 3.363581 5.091017 1.994093 8.232066 4.490710 35 H 5.129309 6.160965 3.322958 10.962311 6.189907 36 H 6.915854 8.942011 3.352005 7.712236 8.214447 37 H 6.920253 9.130627 4.078695 5.627804 8.122818 38 H 8.142743 10.380163 5.843506 3.487045 9.187033 39 H 6.831475 8.879382 4.906772 3.494686 7.718131 40 H 5.324900 7.389290 2.545718 5.642510 6.426584 41 H 4.290077 4.585441 5.008637 10.833508 4.689199 42 H 7.238074 6.344843 8.335314 15.032629 7.264646 43 H 6.820933 6.206340 7.485080 14.788079 7.104367 44 H 3.254573 3.975411 4.083573 11.006769 4.125186 45 H 2.507682 4.189336 2.772328 9.253461 3.745440 46 H 5.800318 7.086078 3.032539 9.694492 6.836319 47 H 6.736696 7.988064 3.490632 10.577353 7.847467 48 H 6.201414 7.028794 4.206732 11.373236 7.112298 11 12 13 14 15 11 C 0.000000 12 C 2.541640 0.000000 13 C 3.405148 1.563080 0.000000 14 C 4.822607 2.554445 1.576397 0.000000 15 C 5.939751 3.943802 2.588694 1.542233 0.000000 16 C 5.479461 2.976359 2.543745 1.510997 2.497270 17 C 7.241298 4.796580 4.851257 3.931808 4.701261 18 C 6.725960 4.408248 4.315140 3.689443 4.379774 19 C 10.493389 9.026986 9.000061 8.952174 9.308681 20 C 7.460785 5.400220 5.336884 4.956157 5.515767 21 C 8.429610 6.429497 6.574366 6.167918 6.809125 22 C 9.326519 7.519584 7.648368 7.369118 7.927315 23 C 9.365110 7.733596 7.698082 7.574686 7.979349 24 C 8.501301 6.902425 6.674176 6.630461 6.914641 25 C 7.512041 5.699437 5.416013 5.266986 5.602578 26 C 3.336499 2.540921 1.533254 2.557142 3.028044 27 C 3.736314 3.598502 2.544534 3.655444 3.725216 28 C 4.411202 4.744760 3.817414 4.796446 4.703484 29 C 4.749244 5.124794 4.368991 5.149331 5.120797 30 C 4.436316 4.445981 3.865117 4.436038 4.634593 31 C 3.738165 3.162410 2.576593 3.136473 3.610680 32 H 3.140486 4.478950 5.307389 6.712598 7.774425 33 H 1.078569 2.880972 3.582779 4.881566 5.929888 34 H 4.427851 2.691044 1.944250 2.500819 3.101087 35 H 4.928910 2.743855 2.172254 1.091064 2.152515 36 H 8.151463 5.748706 5.906325 4.964857 5.697438 37 H 8.643957 6.565216 6.854752 6.331233 7.085954 38 H 10.146973 8.369210 8.602012 8.295751 8.903588 39 H 8.773261 7.369908 7.020529 7.105784 7.253340 40 H 6.985544 5.229864 4.713489 4.649961 4.834029 41 H 3.999746 3.825566 2.736278 3.904823 3.902860 42 H 5.581252 6.171757 5.450940 6.198031 6.081169 43 H 5.095618 5.132344 4.712753 5.102893 5.328382 44 H 2.753982 1.089127 2.194515 2.811269 4.237431 45 H 3.316134 1.088314 2.180025 2.737244 4.193404 46 H 6.153118 4.271066 2.832744 2.182713 1.090750 47 H 6.878263 4.724165 3.533261 2.172984 1.091775 48 H 5.921219 4.266474 2.849598 2.181983 1.091147 16 17 18 19 20 16 C 0.000000 17 C 2.444846 0.000000 18 C 2.237267 1.370689 0.000000 19 C 7.756209 6.617631 5.709785 0.000000 20 C 3.606680 2.538120 1.473506 4.236387 0.000000 21 C 4.733965 3.034524 2.507500 3.720795 1.404601 22 C 5.991665 4.411945 3.780744 2.454307 2.428012 23 C 6.343436 5.213966 4.280786 1.429020 2.807370 24 C 5.558353 4.947815 3.772643 2.454513 2.427987 25 C 4.173743 3.767034 2.494182 3.722125 1.403887 26 C 3.893314 6.285845 5.809076 10.381930 6.828540 27 C 4.914146 7.293329 6.622662 10.635912 7.451945 28 C 6.162483 8.578784 7.969453 11.973618 8.827738 29 C 6.610916 9.032075 8.610891 13.018109 9.620181 30 C 5.895369 8.247677 8.009870 12.822861 9.154983 31 C 4.553123 6.886700 6.656272 11.574397 7.823868 32 H 6.830496 7.978185 7.138961 9.087899 7.265024 33 H 5.751345 7.657213 7.267773 11.393141 8.147114 34 H 2.481034 4.261235 3.250472 7.176088 3.860587 35 H 2.115587 4.261404 4.334947 9.822296 5.710536 36 H 3.501356 1.078110 2.212697 6.610880 2.940634 37 H 4.840528 2.750764 2.732792 4.582992 2.162908 38 H 6.876241 5.073001 4.651458 2.676499 3.408707 39 H 6.197704 5.883851 4.639618 2.677261 3.408630 40 H 3.799144 4.039617 2.696460 4.592056 2.152616 41 H 4.942691 7.207011 6.359941 9.886753 7.002874 42 H 7.672921 10.096143 9.685142 14.037064 10.688969 43 H 6.532859 8.797838 8.702364 13.709395 9.922859 44 H 3.364621 5.110549 4.997751 9.914465 6.132102 45 H 2.557212 3.933866 3.549754 8.165758 4.501527 46 H 2.788641 4.836051 4.235358 8.635200 5.137632 47 H 2.701776 4.506066 4.422061 9.473038 5.613236 48 H 3.450165 5.731343 5.434544 10.291991 6.564129 21 22 23 24 25 21 C 0.000000 22 C 1.385986 0.000000 23 C 2.414595 1.403836 0.000000 24 C 2.789911 2.427061 1.402467 0.000000 25 C 2.415520 2.790530 2.414894 1.387256 0.000000 26 C 8.093185 9.144101 9.117412 8.018080 6.801687 27 C 8.774739 9.693335 9.469139 8.258711 7.166752 28 C 10.154481 11.075118 10.828638 9.596318 8.525682 29 C 10.911729 11.931711 11.810544 10.631065 9.479122 30 C 10.382062 11.501225 11.541331 10.454876 9.214952 31 C 9.025912 10.167323 10.266302 9.230936 7.961329 32 H 7.993843 8.471842 8.275877 7.565373 7.032866 33 H 9.151236 10.129684 10.216088 9.326675 8.258755 34 H 5.186060 6.079233 5.927065 4.808919 3.623439 35 H 6.809481 8.083134 8.421169 7.566428 6.189433 36 H 2.938893 4.257977 5.279522 5.287220 4.290006 37 H 1.082918 2.130790 3.389530 3.872590 3.402710 38 H 2.145603 1.082742 2.158415 3.408149 3.873243 39 H 3.872756 3.408426 2.157171 1.082849 2.146617 40 H 3.396465 3.872213 3.394295 2.140095 1.081687 41 H 8.342108 9.146117 8.791267 7.530942 6.540868 42 H 11.987609 12.997333 12.848239 11.648278 10.516962 43 H 11.104434 12.275975 12.398845 11.357329 10.084218 44 H 7.080733 8.250848 8.590435 7.829369 6.587354 45 H 5.432622 6.540322 6.855444 6.144396 4.951674 46 H 6.497428 7.487595 7.369017 6.207866 4.975782 47 H 6.816387 7.974040 8.129354 7.158470 5.844503 48 H 7.870795 8.977704 8.983987 7.870349 6.585093 26 27 28 29 30 26 C 0.000000 27 C 1.398731 0.000000 28 C 2.410124 1.384614 0.000000 29 C 2.835811 2.432539 1.384793 0.000000 30 C 2.450165 2.787891 2.378324 1.391944 0.000000 31 C 1.395902 2.376667 2.714180 2.394588 1.384550 32 H 5.745745 5.754536 6.589296 7.353456 7.349012 33 H 3.136456 3.616777 4.035032 4.076405 3.645743 34 H 3.211108 3.616124 4.997874 5.891198 5.654495 35 H 2.779970 4.069830 5.024301 5.082585 4.118890 36 H 7.334860 8.365475 9.645269 10.066484 9.236450 37 H 8.382952 9.203929 10.569774 11.214461 10.561733 38 H 10.113614 10.707840 12.091855 12.919452 12.443317 39 H 8.249760 8.308727 9.594712 10.720412 10.683924 40 H 5.997818 6.248535 7.583664 8.584266 8.410848 41 H 2.149833 1.080308 2.143340 3.403375 3.868032 42 H 3.917863 3.407277 2.148326 1.082251 2.164350 43 H 3.415263 3.869889 3.374721 2.162700 1.082523 44 H 2.775232 4.017625 4.966576 5.048110 4.125653 45 H 3.478496 4.494450 5.724919 6.170631 5.478391 46 H 3.373122 3.737572 4.799579 5.478169 5.234522 47 H 4.029063 4.784937 5.683585 5.976573 5.388068 48 H 2.693088 3.254101 3.977772 4.259586 3.838193 31 32 33 34 35 31 C 0.000000 32 H 6.594383 0.000000 33 H 3.144065 4.167201 0.000000 34 H 4.456990 5.140125 4.977294 0.000000 35 H 2.844477 7.172108 4.794257 3.503393 0.000000 36 H 7.878406 8.763170 8.575791 5.302368 5.200623 37 H 9.183843 8.396085 9.308549 5.710822 6.818800 38 H 11.093931 9.193186 10.958463 7.098035 8.946375 39 H 9.534574 7.671801 9.616572 5.087527 8.106144 40 H 7.215704 6.711186 7.686233 2.843300 5.657445 41 H 3.365291 5.412037 4.151811 3.173030 4.555328 42 H 3.387522 8.138710 4.844905 6.941599 6.088414 43 H 2.136186 8.133728 4.179203 6.576807 4.583945 44 H 2.880322 5.154883 2.741083 3.666479 2.555587 45 H 4.151636 4.589644 3.818594 2.578170 3.030319 46 H 4.258353 7.607404 6.288596 2.691986 3.065261 47 H 4.407980 8.715804 6.839311 3.918757 2.498073 48 H 3.049834 8.027802 5.747233 3.762845 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.328244 0.000000 38 H 4.717527 2.452778 0.000000 39 H 6.297572 4.955403 4.303148 0.000000 40 H 4.762329 4.299714 4.954929 2.467236 0.000000 41 H 8.281536 8.881150 10.181967 7.480175 5.580190 42 H 11.126393 12.295728 13.990345 11.697429 9.601565 43 H 9.736449 11.201501 13.187149 11.638358 9.320811 44 H 5.993071 7.072984 9.045551 8.358239 6.165772 45 H 4.836798 5.523541 7.350271 6.720924 4.651437 46 H 5.844241 6.931336 8.510819 6.429848 4.098491 47 H 5.394133 7.004024 8.902230 7.572098 5.187963 48 H 6.723945 8.147549 9.963605 8.135276 5.753341 41 42 43 44 45 41 H 0.000000 42 H 4.286502 0.000000 43 H 4.950151 2.521136 0.000000 44 H 4.487420 6.048761 4.612446 0.000000 45 H 4.557167 7.229008 6.137922 1.765414 0.000000 46 H 3.612951 6.428044 6.049531 4.797171 4.438227 47 H 4.984832 6.887203 5.942968 4.900965 4.831961 48 H 3.639310 5.153152 4.513553 4.435637 4.753027 46 47 48 46 H 0.000000 47 H 1.771032 0.000000 48 H 1.772058 1.767254 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): 0.2275403 0.0708609 0.0646208 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 3101.4007027143 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-84536.chk" B after Tr= 0.018428 0.004088 -0.005895 Rot= 1.000000 -0.000121 0.000370 -0.000364 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2857 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1708. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2370 1328. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81533826 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 0.000016209 0.000320234 -0.000137091 2 9 0.000177472 0.000709468 0.000071154 3 9 -0.000213517 0.000044066 0.000100623 4 8 -0.000228616 -0.000279231 0.000506167 5 7 0.000625541 -0.000106748 0.000594248 6 7 -0.000224352 -0.000967588 0.000670927 7 7 -0.000132272 0.000414736 -0.000499562 8 7 0.000006779 -0.000106242 -0.000349264 9 7 -0.000115584 0.000174462 -0.000291557 10 6 -0.001532885 0.000019606 -0.000922975 11 6 0.000761358 0.000341629 0.000311219 12 6 0.000694016 -0.000004399 -0.000285205 13 6 -0.000692385 -0.000165201 -0.000035263 14 6 0.000019426 0.000170066 0.000375490 15 6 0.000061917 0.000000410 0.000118164 16 6 -0.000167270 -0.000436936 -0.000005702 17 6 -0.000019356 -0.000051093 -0.000138767 18 6 0.000375802 -0.000113175 -0.000027906 19 6 0.000209472 -0.000334894 0.000608822 20 6 0.000156519 -0.000038660 -0.000027948 21 6 0.000158023 -0.000154252 -0.000362008 22 6 0.000218036 -0.000057828 -0.000340525 23 6 0.000095847 0.000020631 -0.000068921 24 6 -0.000349873 0.000117335 0.000315702 25 6 -0.000339004 0.000184256 0.000124483 26 6 -0.000246693 -0.000526667 -0.000121972 27 6 0.000149449 0.000122140 0.000185439 28 6 0.000113375 0.000052769 -0.000052870 29 6 0.000253113 -0.000128067 -0.000129405 30 6 -0.000060802 0.000028195 0.000150878 31 6 -0.000013922 0.000098177 0.000013818 32 1 -0.000105885 -0.000041843 -0.000052416 33 1 0.000081688 0.000089621 -0.000170788 34 1 0.000238262 0.000584701 0.000058558 35 1 0.000170994 -0.000212194 0.000160041 36 1 0.000031096 0.000005460 -0.000058244 37 1 -0.000049741 0.000067963 -0.000037846 38 1 0.000144173 -0.000062394 0.000010157 39 1 0.000012315 0.000005799 0.000128682 40 1 -0.000082000 0.000064650 -0.000008108 41 1 0.000021025 -0.000079396 0.000038989 42 1 0.000044578 -0.000026450 0.000047175 43 1 -0.000053378 -0.000006519 0.000044786 44 1 -0.000337202 0.000321266 -0.000412071 45 1 0.000144454 0.000018765 0.000013729 46 1 -0.000034380 0.000003732 -0.000091315 47 1 -0.000077368 -0.000087802 -0.000013294 48 1 0.000095547 0.000007440 -0.000008228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532885 RMS 0.000296130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234714 RMS 0.000288127 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= 4.80D-05 DEPred=-8.00D-05 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.26D-01 DXMaxT set to 2.14D-01 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00231 0.00264 0.00585 0.00711 Eigenvalues --- 0.00980 0.01086 0.01174 0.01314 0.01522 Eigenvalues --- 0.01600 0.01640 0.01692 0.01747 0.01761 Eigenvalues --- 0.01951 0.02045 0.02057 0.02117 0.02122 Eigenvalues --- 0.02144 0.02153 0.02157 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02200 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02284 0.02319 0.02417 Eigenvalues --- 0.02474 0.02512 0.02579 0.03981 0.04358 Eigenvalues --- 0.04724 0.05253 0.05354 0.05443 0.05572 Eigenvalues --- 0.05860 0.06329 0.07221 0.09678 0.12695 Eigenvalues --- 0.14770 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 --- 0.17328 0.17832 0.19152 0.21772 0.22024 Eigenvalues --- 0.22288 0.22567 0.23190 0.23539 0.23709 Eigenvalues --- 0.23731 0.24341 0.24673 0.24867 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25374 0.26420 0.27168 0.28295 0.28505 Eigenvalues --- 0.29387 0.31014 0.32106 0.33053 0.34565 Eigenvalues --- 0.34588 0.34685 0.34750 0.34906 0.35003 Eigenvalues --- 0.35366 0.35576 0.35645 0.35646 0.35675 Eigenvalues --- 0.35728 0.35772 0.35953 0.36105 0.36161 Eigenvalues --- 0.36266 0.36868 0.40906 0.41423 0.42073 Eigenvalues --- 0.42168 0.42730 0.43268 0.45166 0.45332 Eigenvalues --- 0.46122 0.46385 0.46439 0.46736 0.46957 Eigenvalues --- 0.47900 0.47994 0.48221 0.48814 0.50011 Eigenvalues --- 0.50998 0.51351 0.53138 0.53460 0.58598 Eigenvalues --- 0.61782 0.64284 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.13138299D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36063 0.35197 0.28740 Iteration 1 RMS(Cart)= 0.05655390 RMS(Int)= 0.00031258 Iteration 2 RMS(Cart)= 0.00089362 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31079 -0.00027 0.00122 -0.00268 -0.00146 3.30933 R2 3.26108 0.00021 0.00083 -0.00116 -0.00033 3.26075 R3 2.58589 0.00007 0.00041 -0.00064 -0.00023 2.58566 R4 2.56582 -0.00024 -0.00356 0.00623 0.00267 2.56849 R5 2.67364 -0.00005 -0.00242 0.00426 0.00184 2.67548 R6 1.84164 -0.00026 -0.00177 0.00319 0.00141 1.84305 R7 2.57095 -0.00077 -0.00069 0.00050 -0.00019 2.57076 R8 2.55150 0.00051 0.00217 -0.00336 -0.00118 2.55032 R9 2.74940 -0.00057 -0.00278 0.00445 0.00167 2.75107 R10 2.49715 0.00002 -0.00005 0.00009 0.00004 2.49719 R11 2.57409 -0.00003 -0.00023 0.00034 0.00011 2.57420 R12 2.49942 -0.00109 -0.00238 0.00336 0.00098 2.50039 R13 2.46048 -0.00010 -0.00074 0.00138 0.00064 2.46112 R14 2.61596 -0.00025 -0.00050 0.00073 0.00024 2.61620 R15 2.18523 -0.00033 -0.00044 0.00068 0.00024 2.18547 R16 2.03983 -0.00012 -0.00013 0.00004 -0.00009 2.03974 R17 2.03820 0.00011 0.00036 -0.00058 -0.00021 2.03799 R18 2.95379 -0.00040 -0.00008 -0.00034 -0.00042 2.95337 R19 2.05815 0.00054 0.00079 -0.00082 -0.00003 2.05812 R20 2.05661 -0.00001 0.00052 -0.00095 -0.00044 2.05618 R21 2.97896 -0.00018 -0.00039 0.00098 0.00059 2.97955 R22 2.89743 -0.00024 -0.00002 -0.00065 -0.00067 2.89676 R23 2.91440 0.00005 -0.00009 0.00026 0.00018 2.91457 R24 2.85537 -0.00054 -0.00086 0.00130 0.00044 2.85581 R25 2.06181 -0.00029 0.00044 -0.00098 -0.00054 2.06128 R26 2.06122 -0.00004 -0.00015 0.00021 0.00006 2.06128 R27 2.06316 0.00011 0.00027 -0.00032 -0.00005 2.06311 R28 2.06197 0.00001 0.00004 -0.00008 -0.00004 2.06193 R29 2.59023 0.00021 0.00012 -0.00014 -0.00002 2.59021 R30 2.03733 -0.00007 -0.00009 0.00007 -0.00002 2.03731 R31 2.78452 0.00008 -0.00004 0.00020 0.00017 2.78469 R32 2.70046 0.00033 0.00079 -0.00105 -0.00026 2.70019 R33 2.65431 -0.00030 -0.00076 0.00105 0.00029 2.65460 R34 2.65296 -0.00047 -0.00085 0.00106 0.00021 2.65317 R35 2.61913 0.00019 0.00007 0.00007 0.00013 2.61927 R36 2.04642 0.00005 0.00031 -0.00050 -0.00018 2.04623 R37 2.65287 -0.00039 -0.00059 0.00065 0.00006 2.65293 R38 2.04608 -0.00001 0.00013 -0.00026 -0.00013 2.04596 R39 2.65028 -0.00028 -0.00052 0.00064 0.00012 2.65040 R40 2.62153 0.00023 0.00009 0.00007 0.00016 2.62169 R41 2.04629 -0.00004 0.00009 -0.00023 -0.00013 2.04615 R42 2.04409 -0.00000 0.00011 -0.00022 -0.00010 2.04399 R43 2.64322 -0.00005 -0.00010 0.00006 -0.00004 2.64318 R44 2.63787 0.00020 -0.00005 0.00018 0.00014 2.63801 R45 2.61654 -0.00011 0.00042 -0.00088 -0.00046 2.61608 R46 2.04149 0.00007 0.00009 -0.00005 0.00004 2.04153 R47 2.61688 -0.00017 0.00040 -0.00086 -0.00046 2.61642 R48 2.63039 0.00024 0.00008 0.00011 0.00020 2.63059 R49 2.04516 -0.00005 0.00001 -0.00008 -0.00007 2.04509 R50 2.61642 -0.00004 -0.00004 0.00004 -0.00000 2.61642 R51 2.04567 0.00002 0.00010 -0.00016 -0.00006 2.04561 A1 1.55918 -0.00033 -0.00074 0.00101 0.00027 1.55945 A2 1.87599 -0.00007 0.00312 -0.00571 -0.00259 1.87340 A3 1.90488 0.00060 0.00011 0.00105 0.00116 1.90604 A4 2.11113 -0.00028 -0.00232 0.00334 0.00102 2.11216 A5 2.26717 -0.00032 0.00220 -0.00438 -0.00218 2.26498 A6 1.79613 -0.00121 -0.00126 -0.00034 -0.00160 1.79453 A7 1.79439 -0.00077 -0.00049 -0.00108 -0.00157 1.79281 A8 1.96778 -0.00000 0.00022 -0.00007 0.00015 1.96793 A9 2.00137 0.00123 0.00148 0.00025 0.00174 2.00311 A10 2.12670 -0.00064 -0.00071 -0.00027 -0.00098 2.12572 A11 2.15509 -0.00059 -0.00077 0.00001 -0.00076 2.15433 A12 1.92801 0.00015 0.00016 0.00011 0.00027 1.92828 A13 2.14917 0.00009 -0.00005 0.00055 0.00050 2.14967 A14 2.20596 -0.00024 -0.00009 -0.00070 -0.00079 2.20517 A15 1.98659 0.00020 -0.00049 0.00154 0.00105 1.98764 A16 1.89704 -0.00010 0.00169 -0.00341 -0.00172 1.89532 A17 1.85128 -0.00009 -0.00111 0.00136 0.00024 1.85152 A18 1.92674 -0.00019 -0.00152 0.00233 0.00081 1.92755 A19 1.90776 0.00003 0.00050 -0.00097 -0.00047 1.90729 A20 1.89095 0.00015 0.00105 -0.00103 0.00002 1.89097 A21 1.91753 0.00007 0.00127 -0.00292 -0.00165 1.91588 A22 1.92449 -0.00049 -0.00121 0.00278 0.00157 1.92606 A23 1.86522 0.00013 -0.00092 0.00049 -0.00043 1.86479 A24 1.90080 0.00048 0.00100 -0.00026 0.00074 1.90155 A25 1.92493 -0.00077 -0.00121 0.00092 -0.00029 1.92464 A26 1.93084 0.00055 0.00103 -0.00101 0.00002 1.93086 A27 1.95840 0.00017 -0.00117 0.00173 0.00057 1.95897 A28 1.93626 -0.00016 -0.00158 0.00351 0.00193 1.93819 A29 1.87893 0.00003 0.00093 -0.00160 -0.00067 1.87825 A30 1.91547 -0.00035 -0.00056 -0.00052 -0.00108 1.91439 A31 1.89261 -0.00005 0.00130 -0.00264 -0.00134 1.89127 A32 1.87963 0.00038 0.00128 -0.00077 0.00051 1.88014 A33 1.93424 0.00009 -0.00127 0.00239 0.00112 1.93536 A34 1.91975 0.00007 0.00138 -0.00210 -0.00071 1.91903 A35 1.93281 -0.00005 -0.00015 0.00002 -0.00013 1.93268 A36 1.89329 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-0.00037 2.09191 A55 2.09812 0.00007 0.00082 -0.00118 -0.00036 2.09775 A56 2.09275 -0.00025 -0.00170 0.00244 0.00073 2.09349 A57 2.09574 0.00011 0.00060 -0.00082 -0.00023 2.09551 A58 2.09770 0.00027 0.00113 -0.00156 -0.00043 2.09727 A59 2.08974 -0.00038 -0.00173 0.00238 0.00065 2.09040 A60 2.09283 0.00026 0.00126 -0.00177 -0.00051 2.09233 A61 2.09259 -0.00025 -0.00165 0.00237 0.00071 2.09330 A62 2.09776 -0.00000 0.00039 -0.00059 -0.00020 2.09755 A63 2.10994 0.00005 -0.00012 0.00029 0.00018 2.11012 A64 2.08463 -0.00013 -0.00116 0.00179 0.00063 2.08526 A65 2.08860 0.00008 0.00128 -0.00209 -0.00081 2.08779 A66 2.10052 -0.00082 -0.00070 -0.00009 -0.00078 2.09974 A67 2.14901 0.00073 0.00004 0.00090 0.00095 2.14995 A68 2.03364 0.00009 0.00062 -0.00080 -0.00018 2.03346 A69 2.09391 0.00003 0.00034 -0.00068 -0.00034 2.09357 A70 2.08951 -0.00004 -0.00092 0.00156 0.00064 2.09015 A71 2.09976 0.00001 0.00058 -0.00088 -0.00030 2.09946 A72 2.06665 0.00002 0.00114 -0.00201 -0.00087 2.06577 A73 2.07169 -0.00003 0.00012 -0.00025 -0.00014 2.07156 A74 2.14484 0.00002 -0.00125 0.00226 0.00101 2.14585 A75 2.05696 -0.00000 0.00093 -0.00167 -0.00074 2.05623 A76 2.10510 -0.00005 -0.00170 0.00291 0.00122 2.10631 A77 2.12113 0.00005 0.00076 -0.00124 -0.00048 2.12065 A78 2.08018 0.00006 -0.00005 0.00018 0.00014 2.08032 A79 2.11797 0.00004 0.00101 -0.00168 -0.00067 2.11730 A80 2.08504 -0.00010 -0.00097 0.00149 0.00053 2.08557 A81 2.08307 0.00038 0.00058 -0.00054 0.00004 2.08311 A82 2.04329 -0.00018 0.00001 -0.00016 -0.00015 2.04314 A83 2.15683 -0.00020 -0.00059 0.00071 0.00011 2.15694 A84 3.13742 0.00027 0.00224 0.00023 0.00248 3.13989 A85 3.14551 -0.00012 -0.00161 0.00167 0.00006 3.14556 D1 0.00114 -0.00007 -0.00223 0.00382 0.00159 0.00273 D2 3.12007 -0.00012 0.00175 -0.00682 -0.00508 3.11499 D3 0.00573 0.00006 0.00160 -0.00229 -0.00069 0.00503 D4 -3.11272 0.00002 0.00201 -0.00346 -0.00145 -3.11417 D5 1.27534 0.00004 -0.02285 0.03425 0.01140 1.28674 D6 -0.81986 -0.00029 -0.02413 0.03467 0.01054 -0.80933 D7 -2.91936 -0.00076 -0.02414 0.03401 0.00988 -2.90948 D8 -0.00332 0.00005 0.00103 -0.00138 -0.00035 -0.00367 D9 3.13656 0.00006 -0.00135 0.00368 0.00232 3.13889 D10 0.00229 -0.00004 -0.00090 0.00105 0.00015 0.00244 D11 -3.12940 -0.00005 -0.00289 0.00474 0.00186 -3.12754 D12 -3.13740 -0.00005 0.00179 -0.00462 -0.00283 -3.14023 D13 0.01410 -0.00006 -0.00020 -0.00092 -0.00113 0.01297 D14 -1.64941 -0.00008 -0.00383 0.00749 0.00366 -1.64575 D15 2.47879 0.00010 -0.00278 0.00596 0.00318 2.48197 D16 0.44881 0.00002 -0.00425 0.00811 0.00387 0.45268 D17 1.49009 -0.00007 -0.00678 0.01373 0.00695 1.49704 D18 -0.66490 0.00011 -0.00573 0.01220 0.00647 -0.65844 D19 -2.69488 0.00003 -0.00720 0.01435 0.00716 -2.68772 D20 0.00340 -0.00005 -0.00087 0.00131 0.00045 0.00385 D21 3.13717 0.00000 -0.00021 0.00051 0.00030 3.13747 D22 -0.00210 0.00002 0.00035 -0.00072 -0.00036 -0.00246 D23 -3.13572 -0.00003 -0.00032 0.00010 -0.00022 -3.13594 D24 -0.00020 0.00001 0.00034 -0.00023 0.00011 -0.00008 D25 3.13109 0.00003 0.00241 -0.00406 -0.00165 3.12944 D26 -0.00772 0.00005 0.00223 -0.00426 -0.00204 -0.00975 D27 -3.12602 0.00009 -0.00184 0.00661 0.00476 -3.12126 D28 0.01244 -0.00001 -0.00097 0.00247 0.00150 0.01394 D29 3.13841 -0.00002 -0.00138 0.00264 0.00126 3.13967 D30 0.93534 0.00008 -0.00901 0.01120 0.00219 0.93754 D31 3.04488 -0.00018 -0.00909 0.01266 0.00357 3.04845 D32 -1.11633 0.00034 -0.00793 0.01183 0.00389 -1.11244 D33 3.07411 -0.00005 -0.00831 0.00963 0.00131 3.07542 D34 -1.09954 -0.00030 -0.00839 0.01108 0.00269 -1.09685 D35 1.02243 0.00021 -0.00723 0.01025 0.00301 1.02544 D36 -1.13077 0.00004 -0.00764 0.00918 0.00154 -1.12923 D37 0.97877 -0.00022 -0.00772 0.01064 0.00292 0.98168 D38 3.10074 0.00030 -0.00656 0.00980 0.00324 3.10398 D39 -1.06013 -0.00024 -0.00730 -0.03414 -0.04143 -1.10156 D40 1.08943 -0.00069 -0.01002 -0.03096 -0.04099 1.04844 D41 -3.14124 -0.00030 -0.00881 -0.03088 -0.03969 3.10226 D42 3.11779 -0.00034 -0.00875 -0.03209 -0.04084 3.07696 D43 -1.01584 -0.00079 -0.01148 -0.02892 -0.04040 -1.05623 D44 1.03669 -0.00039 -0.01026 -0.02884 -0.03910 0.99759 D45 0.99942 -0.00005 -0.00855 -0.03243 -0.04097 0.95845 D46 -3.13421 -0.00050 -0.01127 -0.02925 -0.04053 3.10845 D47 -1.08169 -0.00010 -0.01006 -0.02917 -0.03923 -1.12092 D48 -0.04289 0.00037 0.01871 0.00503 0.02374 -0.01915 D49 3.10462 0.00067 0.02333 0.00302 0.02636 3.13097 D50 2.04082 0.00011 0.01902 0.00232 0.02134 2.06216 D51 -1.09486 0.00041 0.02364 0.00031 0.02395 -1.07090 D52 -2.13831 0.00057 0.02015 0.00194 0.02209 -2.11622 D53 1.00920 0.00087 0.02477 -0.00007 0.02470 1.03390 D54 1.03286 -0.00017 -0.00515 0.00961 0.00446 1.03731 D55 3.12634 -0.00013 -0.00460 0.00895 0.00435 3.13069 D56 -1.07224 -0.00011 -0.00333 0.00690 0.00356 -1.06868 D57 -1.12835 0.00017 -0.00188 0.00423 0.00235 -1.12600 D58 0.96514 0.00021 -0.00133 0.00357 0.00224 0.96738 D59 3.04974 0.00023 -0.00007 0.00152 0.00145 3.05119 D60 3.10592 -0.00007 -0.00386 0.00696 0.00310 3.10903 D61 -1.08378 -0.00003 -0.00331 0.00630 0.00300 -1.08078 D62 1.00083 -0.00000 -0.00204 0.00425 0.00221 1.00304 D63 2.34091 -0.00002 -0.00700 0.00465 -0.00234 2.33856 D64 -0.82593 -0.00006 -0.00257 -0.00718 -0.00974 -0.83567 D65 -1.76819 -0.00016 -0.00998 0.00896 -0.00103 -1.76921 D66 1.34816 -0.00021 -0.00556 -0.00287 -0.00843 1.33973 D67 0.28882 -0.00020 -0.00800 0.00507 -0.00292 0.28589 D68 -2.87802 -0.00024 -0.00357 -0.00675 -0.01032 -2.88835 D69 -0.01128 -0.00004 -0.00074 0.00048 -0.00026 -0.01155 D70 -3.13604 -0.00003 -0.00029 0.00028 -0.00001 -3.13605 D71 3.10470 0.00000 -0.00116 0.00172 0.00055 3.10525 D72 -0.02006 0.00001 -0.00071 0.00152 0.00081 -0.01926 D73 2.85288 0.00004 -0.00378 0.00811 0.00433 2.85721 D74 -0.29213 0.00004 -0.00397 0.00842 0.00445 -0.28768 D75 -0.30643 0.00003 -0.00425 0.00831 0.00405 -0.30237 D76 2.83175 0.00003 -0.00445 0.00862 0.00417 2.83592 D77 3.12637 0.00000 -0.00071 0.00136 0.00065 3.12702 D78 -0.03251 -0.00002 -0.00221 0.00353 0.00132 -0.03119 D79 -0.01185 0.00000 -0.00052 0.00105 0.00053 -0.01132 D80 3.11245 -0.00002 -0.00202 0.00323 0.00121 3.11366 D81 -3.12858 0.00000 0.00087 -0.00149 -0.00061 -3.12919 D82 0.00569 0.00001 0.00119 -0.00196 -0.00077 0.00492 D83 0.00968 0.00000 0.00069 -0.00119 -0.00050 0.00918 D84 -3.13923 0.00001 0.00101 -0.00166 -0.00066 -3.13989 D85 0.00608 -0.00001 -0.00013 -0.00001 -0.00014 0.00595 D86 3.13825 -0.00001 -0.00054 0.00065 0.00011 3.13835 D87 -3.11846 0.00001 0.00136 -0.00217 -0.00081 -3.11927 D88 0.01370 0.00001 0.00095 -0.00152 -0.00057 0.01314 D89 3.14114 0.00001 0.00049 -0.00083 -0.00034 3.14080 D90 0.00205 0.00001 0.00062 -0.00092 -0.00030 0.00175 D91 0.00895 0.00001 0.00089 -0.00146 -0.00057 0.00837 D92 -3.13015 0.00001 0.00102 -0.00156 -0.00054 -3.13068 D93 3.13991 0.00000 -0.00033 0.00070 0.00037 3.14028 D94 0.00072 -0.00001 -0.00082 0.00128 0.00046 0.00118 D95 -0.00418 -0.00000 -0.00046 0.00079 0.00033 -0.00385 D96 3.13981 -0.00002 -0.00095 0.00137 0.00042 3.14023 D97 -0.00177 -0.00000 -0.00020 0.00027 0.00007 -0.00170 D98 -3.13603 -0.00001 -0.00051 0.00074 0.00022 -3.13581 D99 3.13741 0.00001 0.00029 -0.00030 -0.00001 3.13740 D100 0.00315 0.00000 -0.00002 0.00016 0.00014 0.00329 D101 -3.13415 0.00007 0.00171 -0.00097 0.00075 -3.13341 D102 0.00577 0.00017 0.00103 0.00156 0.00259 0.00836 D103 0.00191 -0.00020 -0.00262 0.00092 -0.00169 0.00021 D104 -3.14136 -0.00010 -0.00330 0.00345 0.00015 -3.14121 D105 -0.00934 0.00028 -0.00022 0.00292 0.00271 -0.00664 D106 3.13469 -0.00011 -0.00243 0.00168 -0.00075 3.13394 D107 3.13795 0.00057 0.00425 0.00098 0.00523 -3.14000 D108 -0.00120 0.00017 0.00204 -0.00026 0.00177 0.00058 D109 3.14049 0.00010 0.00140 -0.00089 0.00051 3.14100 D110 -0.00106 0.00009 0.00157 -0.00123 0.00034 -0.00072 D111 0.00058 -0.00001 0.00209 -0.00344 -0.00134 -0.00076 D112 -3.14097 -0.00001 0.00226 -0.00377 -0.00151 3.14070 D113 3.14101 0.00007 0.00043 0.00045 0.00088 -3.14130 D114 0.00007 -0.00004 -0.00066 0.00056 -0.00011 -0.00003 D115 -0.00062 0.00007 0.00026 0.00079 0.00105 0.00043 D116 -3.14156 -0.00004 -0.00083 0.00090 0.00006 -3.14149 D117 0.00134 -0.00011 -0.00090 -0.00010 -0.00100 0.00035 D118 -3.13887 -0.00018 -0.00123 -0.00063 -0.00187 -3.14073 D119 -3.14091 0.00000 0.00020 -0.00020 -0.00000 -3.14091 D120 0.00206 -0.00007 -0.00013 -0.00074 -0.00087 0.00119 D121 -3.13964 -0.00041 -0.00244 -0.00137 -0.00381 3.13973 D122 -0.00044 -0.00002 -0.00028 -0.00015 -0.00043 -0.00087 D123 0.00060 -0.00033 -0.00212 -0.00084 -0.00296 -0.00236 D124 3.13979 0.00005 0.00005 0.00038 0.00043 3.14022 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.229990 0.001800 NO RMS Displacement 0.056686 0.001200 NO Predicted change in Energy=-1.051697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942434 8.033495 6.749909 2 9 0 -2.009494 10.790522 2.716844 3 9 0 2.428794 9.293253 -0.050507 4 8 0 1.113772 8.472576 4.491931 5 7 0 1.100738 11.308610 5.064624 6 7 0 2.084330 11.139460 5.989063 7 7 0 2.645185 12.776895 4.534940 8 7 0 -0.476573 7.371875 6.519208 9 7 0 3.726006 4.033924 11.963265 10 6 0 2.984153 12.037088 5.627369 11 6 0 1.457971 12.290863 4.210865 12 6 0 -0.106189 10.495159 5.095986 13 6 0 -0.040796 9.230407 4.180211 14 6 0 -1.340803 8.367188 4.405707 15 6 0 -1.398353 7.142973 3.469354 16 6 0 -1.448896 7.914059 5.843346 17 6 0 -2.156804 7.304823 8.102397 18 6 0 -0.847756 7.025518 7.807197 19 6 0 2.958963 4.543801 11.263864 20 6 0 0.134941 6.397029 8.707633 21 6 0 -0.081793 6.340515 10.094418 22 6 0 0.837625 5.733013 10.935113 23 6 0 2.007696 5.170295 10.401139 24 6 0 2.240441 5.228139 9.019263 25 6 0 1.312124 5.836453 8.186859 26 6 0 0.083763 9.645206 2.709764 27 6 0 1.210488 9.279225 1.966168 28 6 0 1.319917 9.666042 0.641449 29 6 0 0.351771 10.413698 -0.007153 30 6 0 -0.776132 10.785829 0.718898 31 6 0 -0.884186 10.399228 2.043980 32 1 0 3.907859 12.167167 6.170429 33 1 0 0.834190 12.618808 3.394521 34 1 0 0.948609 8.028634 5.344484 35 1 0 -2.200697 9.003546 4.192556 36 1 0 -2.702289 7.109835 9.011639 37 1 0 -0.968214 6.787387 10.526928 38 1 0 0.659892 5.698938 12.002554 39 1 0 3.142597 4.796115 8.604684 40 1 0 1.493308 5.873937 7.121167 41 1 0 1.992138 8.694921 2.429554 42 1 0 0.475047 10.695992 -1.044602 43 1 0 -1.568174 11.369763 0.267810 44 1 0 -0.953953 11.120871 4.820400 45 1 0 -0.232756 10.183338 6.130719 46 1 0 -0.536414 6.493004 3.625568 47 1 0 -2.305286 6.567263 3.664147 48 1 0 -1.413685 7.456329 2.424304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.973650 0.000000 3 F 8.756868 5.440445 0.000000 4 O 4.663053 4.275347 4.799639 0.000000 5 N 5.469352 3.931162 5.655967 2.893309 0.000000 6 N 5.957706 5.252482 6.324835 3.208685 1.360387 7 N 7.656854 5.377471 5.762717 4.568833 2.195846 8 N 2.563481 5.338068 7.435993 2.801891 4.483482 9 N 9.361824 12.807962 13.178544 9.074483 10.363607 10 C 7.239702 5.912834 6.330508 4.182498 2.096333 11 C 6.628385 4.062811 5.299759 3.844058 1.349570 12 C 4.103601 3.061066 5.861493 2.438038 1.455802 13 C 4.056532 2.907090 4.899163 1.415805 2.530655 14 C 2.858646 3.028523 5.909763 2.458349 3.879080 15 C 3.733531 3.774172 5.626737 3.020641 5.113010 16 C 1.751222 4.285245 7.188613 2.950513 4.316251 17 C 1.725515 6.416852 9.563023 5.009569 5.989154 18 C 2.553733 6.437126 8.810330 4.114919 5.446395 19 C 8.208546 11.694385 12.282237 8.043574 9.361956 20 C 3.997617 7.732460 9.505518 4.799807 6.190954 21 C 4.715420 8.828771 10.860074 6.112522 7.167928 22 C 6.090730 10.061035 11.657228 7.006858 8.100565 23 C 6.784775 10.333110 11.243353 6.828096 8.184124 24 C 6.315234 9.419264 9.940893 5.682648 7.342358 25 C 4.999308 8.093022 9.002811 4.543235 6.303772 26 C 5.298892 2.386111 3.638975 2.368986 3.057207 27 C 6.456221 3.635357 2.356150 2.653208 3.705520 28 C 7.625362 4.081262 1.359184 4.036467 4.723404 29 C 7.885116 3.624600 2.360361 4.958866 5.204300 30 C 6.974332 2.347976 3.618193 4.812344 4.762486 31 C 5.654985 1.368274 4.072578 3.700849 3.727088 32 H 8.021818 6.988382 7.010496 4.926894 3.136854 33 H 6.822508 3.447959 5.046810 4.298106 2.139371 34 H 4.137083 4.825235 5.735515 0.975300 3.295408 35 H 2.833943 2.325418 6.286469 3.370053 4.119866 36 H 2.454840 7.324744 10.640386 6.070185 6.904467 37 H 4.440293 8.837803 11.388641 6.602705 7.386392 38 H 6.783597 10.921276 12.701354 8.019261 8.932953 39 H 7.137816 9.856146 9.779881 5.877689 7.688550 40 H 4.947457 7.472649 7.999985 3.716161 5.824015 41 H 6.591886 4.526272 2.588314 2.252635 3.817009 42 H 8.917538 4.508920 2.602505 6.000395 6.171664 43 H 7.418685 2.555005 4.515415 5.781844 5.489650 44 H 4.148368 2.376605 6.205554 3.375921 2.077654 45 H 3.513912 3.896155 6.788494 2.724972 2.044750 46 H 4.233622 4.632969 5.490662 2.718897 5.285944 47 H 3.475301 4.338294 6.606148 4.000675 6.003559 48 H 4.623965 3.399619 4.925812 3.419924 5.304120 6 7 8 9 10 6 N 0.000000 7 N 2.260580 0.000000 8 N 4.586281 6.549575 0.000000 9 N 9.427345 11.523356 7.644694 0.000000 10 C 1.321454 1.362210 5.876752 10.234479 0.000000 11 C 2.209082 1.323151 5.767785 11.550789 2.097646 12 C 2.451751 3.618169 3.452195 10.178055 3.494300 13 C 3.381211 4.462947 3.019097 10.088021 4.372875 14 C 4.682312 5.945613 2.490869 10.078017 5.802230 15 C 5.869405 7.016177 3.194320 10.395757 6.914893 16 C 4.786243 6.490038 1.302369 8.904407 6.057882 17 C 6.095723 8.107368 2.309580 7.759674 7.412796 18 C 5.369102 7.482421 1.384434 6.865991 6.674654 19 C 8.490655 10.637702 6.504819 1.156500 9.376569 20 C 5.803567 8.025919 2.472545 5.392509 7.029672 21 C 6.676519 8.931472 3.741882 4.828280 7.861647 22 C 7.432856 9.687402 4.890113 3.505245 8.515931 23 C 7.423154 9.626995 5.107635 2.585376 8.419928 24 C 6.644561 8.789578 4.269431 3.507164 7.643287 25 C 5.792106 7.955079 2.887562 4.830858 6.913359 26 C 4.121755 4.438426 4.471451 11.418393 4.758758 27 C 4.517494 4.570628 5.216735 11.566459 4.914885 28 C 5.599309 5.156841 6.560383 12.872200 5.766363 29 C 6.283558 5.610264 7.247912 13.977765 6.427494 30 C 6.006824 5.498357 6.737092 13.866985 6.308605 31 C 4.992365 4.930988 5.418365 12.655560 5.521532 32 H 2.101032 2.154284 6.506898 9.986975 1.079383 33 H 3.237741 2.145984 6.245965 12.469411 3.153784 34 H 3.373808 5.106830 1.960217 8.214616 4.504572 35 H 5.113807 6.151257 3.323893 10.963890 6.176062 36 H 6.948781 8.986205 3.351819 7.713384 8.250256 37 H 6.989333 9.210579 4.079848 5.628527 8.196721 38 H 8.233492 10.478746 5.844430 3.489251 9.285328 39 H 6.942580 8.972350 4.907356 3.493046 7.830784 40 H 5.418182 7.460979 2.546881 5.640612 6.514482 41 H 4.319071 4.639141 4.956839 10.752806 4.730771 42 H 7.229032 6.338056 8.316643 14.971857 7.253231 43 H 6.791654 6.159611 7.500312 14.786026 7.063560 44 H 3.255347 3.972115 4.143526 11.097178 4.123025 45 H 2.510602 4.189939 2.848630 9.354447 3.746765 46 H 5.834719 7.101887 3.024755 9.681554 6.865745 47 H 6.751218 7.989053 3.484675 10.567386 7.858206 48 H 6.205568 7.016953 4.201613 11.363145 7.112240 11 12 13 14 15 11 C 0.000000 12 C 2.540588 0.000000 13 C 3.407878 1.562855 0.000000 14 C 4.823518 2.555194 1.576710 0.000000 15 C 5.933733 3.943699 2.589528 1.542326 0.000000 16 C 5.501934 3.003911 2.545886 1.511230 2.496590 17 C 7.285000 4.839605 4.854782 3.931920 4.697502 18 C 6.780401 4.465310 4.320619 3.689622 4.374223 19 C 10.583702 9.102557 9.007828 8.952128 9.300337 20 C 7.530512 5.467798 5.343825 4.956402 5.508810 21 C 8.508450 6.499692 6.582629 6.168788 6.802112 22 C 9.413062 7.593696 7.657159 7.370046 7.919920 23 C 9.451147 7.808158 7.705892 7.574812 7.971340 24 C 8.579919 6.974258 6.681214 6.630524 6.907162 25 C 7.582163 5.767898 5.422411 5.266854 5.595402 26 C 3.337851 2.540188 1.532901 2.557135 3.005797 27 C 3.764290 3.606646 2.543635 3.645853 3.691773 28 C 4.432772 4.750170 3.816301 4.789164 4.663895 29 C 4.747536 5.124294 4.369017 5.150373 5.083963 30 C 4.410236 4.437591 3.865326 4.445361 4.606796 31 C 3.709362 3.151067 2.577001 3.148879 3.591553 32 H 3.139609 4.479132 5.308239 6.715843 7.790649 33 H 1.078456 2.879094 3.586666 4.881533 5.913934 34 H 4.439723 2.694085 1.943891 2.497465 3.131889 35 H 4.918601 2.725446 2.171817 1.090780 2.151396 36 H 8.197454 5.790725 5.909574 4.964796 5.693704 37 H 8.721655 6.632179 6.863619 6.332768 7.079605 38 H 10.237228 8.443418 8.611114 8.296652 8.895904 39 H 8.849568 7.439400 7.026585 7.105269 7.245659 40 H 7.046137 5.292961 4.718960 4.649969 4.827824 41 H 4.048358 3.841054 2.735757 3.888585 3.871067 42 H 5.579398 6.171304 5.450936 6.198912 6.042298 43 H 5.055063 5.119923 4.713450 5.117552 5.305137 44 H 2.749144 1.089113 2.194892 2.811475 4.224510 45 H 3.314522 1.088083 2.179314 2.738949 4.205389 46 H 6.159164 4.285378 2.836660 2.183626 1.090780 47 H 6.871725 4.723829 3.533635 2.172526 1.091749 48 H 5.900079 4.252284 2.848752 2.181956 1.091127 16 17 18 19 20 16 C 0.000000 17 C 2.444507 0.000000 18 C 2.237764 1.370679 0.000000 19 C 7.756924 6.617340 5.709516 0.000000 20 C 3.607501 2.538208 1.473593 4.236020 0.000000 21 C 4.734620 3.033761 2.507450 3.720481 1.404756 22 C 5.992598 4.411516 3.780864 2.454053 2.428240 23 C 6.344268 5.213778 4.280653 1.428880 2.807142 24 C 5.559840 4.948638 3.773146 2.454144 2.428280 25 C 4.175132 3.767851 2.494614 3.721692 1.403998 26 C 3.894258 6.291107 5.806403 10.366471 6.821122 27 C 4.895764 7.272567 6.590385 10.579629 7.410209 28 C 6.147805 8.563218 7.938458 11.906281 8.783732 29 C 6.612030 9.040070 8.601320 12.972624 9.598341 30 C 5.912668 8.278872 8.024279 12.810549 9.160323 31 C 4.574947 6.920934 6.678167 11.578518 7.839674 32 H 6.847681 8.009684 7.192457 9.217331 7.346211 33 H 5.774416 7.703803 7.320215 11.473751 8.211495 34 H 2.451534 4.215872 3.209069 7.157140 3.825567 35 H 2.115962 4.263150 4.336897 9.824195 5.712710 36 H 3.500836 1.078098 2.212935 6.611113 2.941154 37 H 4.841114 2.749334 2.732792 4.582517 2.163138 38 H 6.876743 5.071870 4.651219 2.676888 3.408725 39 H 6.199062 5.884689 4.639950 2.677429 3.408741 40 H 3.801511 4.041480 2.697657 4.591224 2.153058 41 H 4.909627 7.164304 6.306421 9.808750 6.938571 42 H 7.673626 10.104171 9.673497 13.982762 10.663154 43 H 6.560695 8.845959 8.731198 13.711379 9.942801 44 H 3.402209 5.174996 5.069926 10.004348 6.213771 45 H 2.590600 3.984385 3.627758 8.266838 4.594760 46 H 2.787572 4.829773 4.226881 8.623260 5.127115 47 H 2.701143 4.501567 4.415796 9.463742 5.605394 48 H 3.449725 5.728518 5.429679 10.283029 6.557483 21 22 23 24 25 21 C 0.000000 22 C 1.386058 0.000000 23 C 2.414427 1.403868 0.000000 24 C 2.790360 2.427606 1.402532 0.000000 25 C 2.415753 2.790833 2.414668 1.387341 0.000000 26 C 8.092064 9.139471 9.104042 7.998219 6.783364 27 C 8.739248 9.651767 9.416346 8.198673 7.110555 28 C 10.118426 11.029997 10.767373 9.525236 8.461621 29 C 10.900484 11.911258 11.771487 10.579853 9.434791 30 C 10.399197 11.511134 11.533851 10.434735 9.199325 31 C 9.051328 10.187759 10.273598 9.228111 7.961008 32 H 8.078670 8.574782 8.394388 7.684156 7.133146 33 H 9.227384 10.211499 10.293209 9.393468 8.318369 34 H 5.145226 6.044611 5.904365 4.797458 3.607894 35 H 6.812743 8.086400 8.423235 7.567992 6.190706 36 H 2.937901 4.257508 5.279818 5.288801 4.291535 37 H 1.082821 2.130580 3.389225 3.872954 3.402960 38 H 2.145391 1.082673 2.158835 3.408785 3.873480 39 H 3.873135 3.409043 2.157606 1.082777 2.146512 40 H 3.396889 3.872462 3.393806 2.139633 1.081634 41 H 8.282184 9.080217 8.716042 7.450134 6.463731 42 H 11.973221 12.972131 12.801848 11.588590 10.465930 43 H 11.138442 12.302527 12.405829 11.349582 10.080921 44 H 7.171313 8.344368 8.679018 7.909418 6.662824 45 H 5.522770 6.635759 6.956055 6.246149 5.050720 46 H 6.486598 7.476297 7.357337 6.196995 4.965231 47 H 6.807622 7.964974 8.120369 7.150815 5.837350 48 H 7.864453 8.970623 8.975616 7.861994 6.577315 26 27 28 29 30 26 C 0.000000 27 C 1.398709 0.000000 28 C 2.409656 1.384371 0.000000 29 C 2.836203 2.432781 1.384551 0.000000 30 C 2.450304 2.787867 2.377677 1.392048 0.000000 31 C 1.395974 2.376578 2.713435 2.394775 1.384550 32 H 5.741098 5.769908 6.597173 7.340500 7.318953 33 H 3.142346 3.651658 4.066222 4.082478 3.621037 34 H 3.209830 3.611866 4.993747 5.889377 5.654459 35 H 2.798063 4.082766 5.044203 5.112844 4.155985 36 H 7.341922 8.345941 9.631844 10.078760 9.273218 37 H 8.389388 9.178377 10.547269 11.218706 10.593483 38 H 10.112413 10.670082 12.051899 12.905696 12.460318 39 H 8.223152 8.240219 9.510597 10.654092 10.649823 40 H 5.972417 6.184657 7.509785 8.527924 8.382487 41 H 2.150222 1.080331 2.142960 3.403314 3.868018 42 H 3.918229 3.407762 2.148807 1.082214 2.164129 43 H 3.415572 3.869849 3.373921 2.162372 1.082492 44 H 2.776550 4.027792 4.975003 5.050771 4.119004 45 H 3.477457 4.499318 5.728043 6.169945 5.472300 46 H 3.340612 3.683517 4.734881 5.418245 5.189850 47 H 4.011501 4.753792 5.646348 5.944196 5.367412 48 H 2.667400 3.227866 3.941318 4.216023 3.794793 31 32 33 34 35 31 C 0.000000 32 H 6.566345 0.000000 33 H 3.115014 4.166184 0.000000 34 H 4.457822 5.154300 4.988501 0.000000 35 H 2.880539 7.157859 4.787225 3.492208 0.000000 36 H 7.916684 8.794495 8.625977 5.255595 5.202048 37 H 9.220242 8.467420 9.387511 5.663270 6.823097 38 H 11.119807 9.295212 11.045959 7.059798 8.949831 39 H 9.521171 7.800233 9.678278 5.088385 8.106796 40 H 7.204760 6.807254 7.734055 2.845350 5.658346 41 H 3.365497 5.451663 4.203438 3.166972 4.558870 42 H 3.387466 8.124361 4.850982 6.939703 6.119788 43 H 2.136482 8.090964 4.136156 6.577990 4.626305 44 H 2.869520 5.153109 2.733936 3.668288 2.536065 45 H 4.143961 4.591497 3.815320 2.580027 3.003528 46 H 4.228587 7.643560 6.281513 2.741919 3.064985 47 H 4.396411 8.731756 6.822772 3.942964 2.495121 48 H 3.014245 8.033946 5.713620 3.799397 2.477899 36 37 38 39 40 36 H 0.000000 37 H 2.325315 0.000000 38 H 4.715979 2.452126 0.000000 39 H 6.299334 4.955699 4.304003 0.000000 40 H 4.764909 4.300312 4.955113 2.466308 0.000000 41 H 8.238567 8.830053 10.118949 7.393001 5.497092 42 H 11.139299 12.298801 13.972580 11.620374 9.537759 43 H 9.792229 11.252005 13.222207 11.614976 9.302971 44 H 6.059007 7.165455 9.142493 8.432382 6.230002 45 H 4.883105 5.603573 7.442117 6.821706 4.746706 46 H 5.837915 6.921118 8.499152 6.419201 4.089282 47 H 5.389589 6.995282 8.892429 7.564740 5.182760 48 H 6.721127 8.142386 9.956456 8.126102 5.745876 41 42 43 44 45 41 H 0.000000 42 H 4.286678 0.000000 43 H 4.950125 2.520148 0.000000 44 H 4.503425 6.051514 4.600576 0.000000 45 H 4.567731 7.228350 6.129001 1.765228 0.000000 46 H 3.559840 6.363855 6.010145 4.797824 4.470632 47 H 4.951667 6.851932 5.928107 4.888596 4.843074 48 H 3.624055 5.108428 4.470940 4.402443 4.750652 46 47 48 46 H 0.000000 47 H 1.770851 0.000000 48 H 1.772184 1.767089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2251921 0.0705315 0.0647950 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 3099.4266770463 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-84536.chk" B after Tr= -0.026311 -0.002019 0.002373 Rot= 1.000000 -0.000025 -0.000392 0.000690 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3573. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 44. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3606 1048. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81539591 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000143797 0.000447601 -0.000124281 2 9 -0.000154672 0.000069786 0.000200831 3 9 -0.000920850 0.000305290 0.000476148 4 8 -0.001086740 0.000280881 0.000195361 5 7 -0.000358840 -0.000904658 0.000696614 6 7 -0.000206072 -0.000577798 0.000251799 7 7 -0.000622649 -0.000199673 -0.000312252 8 7 -0.000142138 0.000392603 0.000380747 9 7 -0.000366237 0.000332300 -0.000386663 10 6 -0.000809233 0.000166895 -0.000580643 11 6 0.001177600 0.000898378 0.000192892 12 6 0.000761535 0.000096865 -0.000151593 13 6 0.000388114 -0.000119149 0.000091614 14 6 0.000386125 0.000074530 0.000123744 15 6 -0.000064201 -0.000131853 0.000161799 16 6 0.000041727 -0.000411926 -0.000285101 17 6 -0.000038559 -0.000077451 -0.000072241 18 6 0.000252873 -0.000075230 -0.000085591 19 6 0.000601185 -0.000588882 0.000711088 20 6 0.000181901 -0.000021876 0.000004186 21 6 0.000257000 -0.000222719 -0.000440661 22 6 0.000144378 0.000009896 -0.000619524 23 6 0.000123975 0.000008173 0.000042450 24 6 -0.000620090 0.000245808 0.000396883 25 6 -0.000332125 0.000178064 0.000150566 26 6 -0.000021465 -0.000030956 -0.000239257 27 6 0.000000130 -0.000017274 0.000098415 28 6 0.000988214 -0.000290791 -0.000657275 29 6 0.000077375 -0.000048686 -0.000035179 30 6 -0.000011192 -0.000009625 0.000071059 31 6 0.000130443 0.000194388 0.000025459 32 1 -0.000039664 -0.000017634 -0.000024201 33 1 0.000055291 0.000049667 -0.000238658 34 1 0.000600074 -0.000184586 -0.000457007 35 1 -0.000160852 0.000258367 -0.000107188 36 1 0.000044854 -0.000022432 -0.000045480 37 1 -0.000081581 0.000118909 -0.000038253 38 1 0.000198930 -0.000091674 0.000048790 39 1 0.000058030 -0.000021696 0.000172819 40 1 -0.000150357 0.000124254 -0.000089818 41 1 0.000000997 0.000066129 0.000107668 42 1 0.000120986 -0.000060034 0.000044314 43 1 -0.000104347 0.000006873 0.000095342 44 1 -0.000223724 0.000185173 -0.000304934 45 1 0.000027392 -0.000204553 0.000437293 46 1 0.000087732 0.000091144 0.000009115 47 1 -0.000064345 -0.000185205 0.000012073 48 1 0.000016869 -0.000085612 0.000096729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177600 RMS 0.000336703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202814 RMS 0.000241525 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= -5.77D-05 DEPred=-1.05D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.5929D-01 4.1732D-01 Trust test= 5.48D-01 RLast= 1.39D-01 DXMaxT set to 3.59D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00392 0.00576 0.00712 Eigenvalues --- 0.01001 0.01075 0.01189 0.01414 0.01529 Eigenvalues --- 0.01613 0.01647 0.01709 0.01746 0.01761 Eigenvalues --- 0.01956 0.02051 0.02058 0.02117 0.02123 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 0.02578 0.03992 0.04384 Eigenvalues --- 0.04785 0.05266 0.05357 0.05448 0.05584 Eigenvalues --- 0.05936 0.06354 0.07188 0.09709 0.12736 Eigenvalues --- 0.15399 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16060 0.16324 0.16767 Eigenvalues --- 0.17709 0.18562 0.19666 0.21823 0.22013 Eigenvalues --- 0.22297 0.22586 0.23128 0.23552 0.23711 Eigenvalues --- 0.23804 0.24294 0.24666 0.24951 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25167 Eigenvalues --- 0.25766 0.26454 0.27170 0.28287 0.28467 Eigenvalues --- 0.29369 0.30579 0.32265 0.32918 0.34575 Eigenvalues --- 0.34660 0.34749 0.34780 0.34951 0.35150 Eigenvalues --- 0.35365 0.35600 0.35638 0.35646 0.35677 Eigenvalues --- 0.35724 0.35780 0.35951 0.36132 0.36166 Eigenvalues --- 0.36254 0.38075 0.41132 0.41457 0.41935 Eigenvalues --- 0.42168 0.42742 0.43266 0.45167 0.45849 Eigenvalues --- 0.46022 0.46405 0.46472 0.46834 0.46965 Eigenvalues --- 0.47895 0.47997 0.48192 0.48924 0.50558 Eigenvalues --- 0.50922 0.51266 0.53159 0.53526 0.58958 Eigenvalues --- 0.62191 0.64223 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.39790439D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36149 0.24325 0.44468 -0.04941 Iteration 1 RMS(Cart)= 0.03154203 RMS(Int)= 0.00009684 Iteration 2 RMS(Cart)= 0.00028027 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30933 -0.00001 0.00149 -0.00090 0.00059 3.30992 R2 3.26075 0.00019 0.00039 0.00015 0.00055 3.26130 R3 2.58566 0.00025 0.00024 0.00007 0.00031 2.58597 R4 2.56849 -0.00108 -0.00285 0.00066 -0.00219 2.56630 R5 2.67548 -0.00051 -0.00192 0.00047 -0.00145 2.67403 R6 1.84305 -0.00042 -0.00164 0.00062 -0.00102 1.84203 R7 2.57076 -0.00054 0.00014 -0.00069 -0.00055 2.57021 R8 2.55032 0.00080 0.00127 0.00015 0.00142 2.55174 R9 2.75107 -0.00099 -0.00195 0.00003 -0.00192 2.74915 R10 2.49719 0.00005 -0.00003 0.00001 -0.00001 2.49717 R11 2.57420 -0.00015 -0.00012 -0.00008 -0.00020 2.57401 R12 2.50039 -0.00120 -0.00112 -0.00050 -0.00161 2.49878 R13 2.46112 -0.00017 -0.00075 0.00034 -0.00041 2.46071 R14 2.61620 -0.00034 -0.00033 -0.00006 -0.00039 2.61581 R15 2.18547 -0.00062 -0.00027 -0.00005 -0.00032 2.18515 R16 2.03974 -0.00005 0.00009 -0.00019 -0.00010 2.03964 R17 2.03799 0.00016 0.00028 -0.00001 0.00027 2.03826 R18 2.95337 -0.00043 0.00022 -0.00059 -0.00037 2.95300 R19 2.05812 0.00036 0.00022 0.00038 0.00060 2.05872 R20 2.05618 0.00047 0.00046 0.00009 0.00056 2.05674 R21 2.97955 -0.00038 -0.00100 0.00054 -0.00045 2.97910 R22 2.89676 -0.00012 0.00079 -0.00093 -0.00013 2.89663 R23 2.91457 0.00008 -0.00018 0.00020 0.00002 2.91459 R24 2.85581 -0.00036 -0.00089 0.00028 -0.00061 2.85520 R25 2.06128 0.00030 0.00039 0.00005 0.00044 2.06171 R26 2.06128 0.00002 -0.00007 0.00000 -0.00006 2.06121 R27 2.06311 0.00015 0.00007 0.00016 0.00023 2.06334 R28 2.06193 -0.00012 0.00005 -0.00011 -0.00006 2.06187 R29 2.59021 0.00011 0.00011 -0.00002 0.00010 2.59031 R30 2.03731 -0.00006 0.00002 -0.00010 -0.00008 2.03723 R31 2.78469 -0.00005 -0.00018 0.00013 -0.00005 2.78464 R32 2.70019 0.00046 0.00034 0.00029 0.00064 2.70083 R33 2.65460 -0.00044 -0.00036 -0.00023 -0.00059 2.65401 R34 2.65317 -0.00062 -0.00031 -0.00040 -0.00072 2.65245 R35 2.61927 0.00014 -0.00011 0.00021 0.00010 2.61937 R36 2.04623 0.00010 0.00021 0.00001 0.00022 2.04645 R37 2.65293 -0.00044 -0.00013 -0.00038 -0.00051 2.65242 R38 2.04596 0.00002 0.00014 -0.00006 0.00008 2.04603 R39 2.65040 -0.00035 -0.00017 -0.00025 -0.00043 2.64997 R40 2.62169 0.00022 -0.00013 0.00028 0.00015 2.62184 R41 2.04615 -0.00001 0.00014 -0.00010 0.00004 2.04619 R42 2.04399 0.00007 0.00011 -0.00001 0.00010 2.04409 R43 2.64318 -0.00006 0.00008 -0.00017 -0.00009 2.64309 R44 2.63801 -0.00012 -0.00005 -0.00005 -0.00010 2.63791 R45 2.61608 0.00007 0.00046 -0.00023 0.00024 2.61632 R46 2.04153 0.00001 -0.00004 0.00009 0.00005 2.04158 R47 2.61642 -0.00003 0.00043 -0.00023 0.00019 2.61662 R48 2.63059 0.00027 -0.00018 0.00035 0.00017 2.63076 R49 2.04509 -0.00004 0.00006 -0.00009 -0.00002 2.04506 R50 2.61642 -0.00008 -0.00001 -0.00005 -0.00006 2.61636 R51 2.04561 0.00004 0.00007 0.00001 0.00008 2.04569 A1 1.55945 -0.00021 -0.00053 0.00003 -0.00050 1.55895 A2 1.87340 0.00118 0.00263 0.00056 0.00320 1.87660 A3 1.90604 0.00018 -0.00108 0.00134 0.00027 1.90631 A4 2.11216 -0.00029 -0.00102 -0.00043 -0.00144 2.11071 A5 2.26498 0.00011 0.00209 -0.00092 0.00118 2.26616 A6 1.79453 -0.00066 0.00146 -0.00265 -0.00119 1.79335 A7 1.79281 -0.00024 0.00154 -0.00213 -0.00059 1.79223 A8 1.96793 0.00012 -0.00037 0.00059 0.00021 1.96814 A9 2.00311 0.00066 -0.00163 0.00299 0.00136 2.00447 A10 2.12572 -0.00034 0.00093 -0.00160 -0.00068 2.12504 A11 2.15433 -0.00032 0.00071 -0.00139 -0.00068 2.15365 A12 1.92828 0.00007 -0.00030 0.00044 0.00015 1.92842 A13 2.14967 0.00010 -0.00053 0.00068 0.00015 2.14982 A14 2.20517 -0.00017 0.00085 -0.00113 -0.00028 2.20489 A15 1.98764 0.00010 -0.00128 0.00112 -0.00016 1.98748 A16 1.89532 0.00004 0.00144 -0.00044 0.00100 1.89632 A17 1.85152 -0.00008 0.00015 -0.00097 -0.00082 1.85070 A18 1.92755 -0.00013 -0.00130 0.00044 -0.00086 1.92669 A19 1.90729 -0.00004 0.00092 -0.00086 0.00006 1.90735 A20 1.89097 0.00012 0.00018 0.00066 0.00084 1.89181 A21 1.91588 0.00033 0.00155 -0.00057 0.00099 1.91687 A22 1.92606 0.00007 -0.00283 0.00257 -0.00025 1.92580 A23 1.86479 -0.00031 0.00081 -0.00161 -0.00081 1.86399 A24 1.90155 -0.00058 -0.00029 -0.00011 -0.00040 1.90114 A25 1.92464 0.00002 -0.00053 0.00001 -0.00052 1.92412 A26 1.93086 0.00049 0.00131 -0.00030 0.00101 1.93187 A27 1.95897 0.00031 -0.00097 0.00092 -0.00005 1.95893 A28 1.93819 -0.00039 -0.00336 0.00206 -0.00130 1.93689 A29 1.87825 -0.00001 0.00156 -0.00121 0.00035 1.87860 A30 1.91439 0.00005 0.00045 -0.00064 -0.00019 1.91420 A31 1.89127 0.00006 0.00174 -0.00043 0.00131 1.89258 A32 1.88014 -0.00002 0.00079 -0.00084 -0.00005 1.88010 A33 1.93536 -0.00019 -0.00109 0.00011 -0.00098 1.93438 A34 1.91903 0.00017 0.00077 0.00021 0.00098 1.92001 A35 1.93268 0.00008 0.00011 -0.00006 0.00005 1.93273 A36 1.89300 0.00000 0.00030 -0.00013 0.00017 1.89317 A37 1.89589 -0.00000 -0.00030 -0.00016 -0.00046 1.89543 A38 1.88668 -0.00006 0.00023 0.00002 0.00025 1.88693 A39 1.97847 0.00013 0.00042 -0.00021 0.00022 1.97869 A40 2.13296 -0.00019 -0.00090 0.00025 -0.00063 2.13233 A41 2.17135 0.00007 0.00064 -0.00010 0.00056 2.17191 A42 1.93058 0.00009 -0.00017 0.00038 0.00022 1.93080 A43 2.10257 -0.00002 0.00072 -0.00039 0.00033 2.10290 A44 2.24978 -0.00007 -0.00056 0.00003 -0.00054 2.24924 A45 1.98826 -0.00012 0.00066 -0.00080 -0.00014 1.98812 A46 2.09023 -0.00014 -0.00066 0.00039 -0.00027 2.08995 A47 2.20458 0.00026 0.00001 0.00040 0.00041 2.20499 A48 2.11472 0.00026 0.00046 0.00013 0.00059 2.11531 A49 2.09760 -0.00005 -0.00038 0.00027 -0.00011 2.09750 A50 2.07085 -0.00021 -0.00008 -0.00041 -0.00048 2.07037 A51 2.11072 0.00012 -0.00000 0.00024 0.00024 2.11095 A52 2.09904 -0.00016 -0.00035 -0.00022 -0.00056 2.09848 A53 2.07331 0.00003 0.00034 -0.00003 0.00031 2.07362 A54 2.09191 0.00026 0.00044 0.00023 0.00067 2.09258 A55 2.09775 0.00010 0.00044 0.00015 0.00059 2.09835 A56 2.09349 -0.00036 -0.00089 -0.00038 -0.00127 2.09222 A57 2.09551 0.00020 0.00026 0.00023 0.00048 2.09599 A58 2.09727 0.00034 0.00056 0.00029 0.00085 2.09812 A59 2.09040 -0.00054 -0.00082 -0.00052 -0.00134 2.08906 A60 2.09233 0.00036 0.00063 0.00034 0.00097 2.09330 A61 2.09330 -0.00037 -0.00086 -0.00038 -0.00124 2.09206 A62 2.09755 0.00000 0.00023 0.00004 0.00027 2.09783 A63 2.11012 0.00000 -0.00018 0.00011 -0.00007 2.11005 A64 2.08526 -0.00021 -0.00075 -0.00010 -0.00084 2.08442 A65 2.08779 0.00021 0.00093 -0.00002 0.00091 2.08870 A66 2.09974 -0.00003 0.00043 -0.00076 -0.00032 2.09942 A67 2.14995 -0.00020 -0.00058 0.00037 -0.00021 2.14974 A68 2.03346 0.00023 0.00014 0.00037 0.00051 2.03397 A69 2.09357 -0.00006 0.00042 -0.00033 0.00009 2.09367 A70 2.09015 -0.00007 -0.00069 0.00014 -0.00055 2.08961 A71 2.09946 0.00012 0.00027 0.00019 0.00045 2.09991 A72 2.06577 0.00015 0.00094 -0.00025 0.00069 2.06646 A73 2.07156 -0.00005 0.00013 -0.00012 0.00001 2.07157 A74 2.14585 -0.00010 -0.00107 0.00037 -0.00070 2.14516 A75 2.05623 0.00007 0.00076 -0.00021 0.00055 2.05677 A76 2.10631 -0.00017 -0.00130 0.00024 -0.00106 2.10525 A77 2.12065 0.00010 0.00054 -0.00002 0.00052 2.12117 A78 2.08032 -0.00002 -0.00009 0.00004 -0.00005 2.08027 A79 2.11730 0.00015 0.00071 -0.00001 0.00070 2.11800 A80 2.08557 -0.00013 -0.00062 -0.00003 -0.00065 2.08492 A81 2.08311 -0.00005 0.00018 0.00004 0.00022 2.08333 A82 2.04314 0.00017 -0.00002 0.00020 0.00019 2.04332 A83 2.15694 -0.00012 -0.00016 -0.00024 -0.00041 2.15653 A84 3.13989 0.00005 0.00026 0.00107 0.00133 3.14123 A85 3.14556 -0.00013 -0.00168 -0.00050 -0.00218 3.14338 D1 0.00273 -0.00018 -0.00269 -0.00100 -0.00368 -0.00095 D2 3.11499 0.00004 0.00512 -0.00289 0.00223 3.11722 D3 0.00503 0.00014 0.00157 0.00118 0.00275 0.00778 D4 -3.11417 0.00006 0.00185 0.00011 0.00197 -3.11220 D5 1.28674 -0.00008 -0.01478 0.00515 -0.00962 1.27712 D6 -0.80933 0.00038 -0.01362 0.00403 -0.00959 -0.81892 D7 -2.90948 -0.00006 -0.01408 0.00391 -0.01018 -2.91965 D8 -0.00367 0.00005 0.00084 0.00005 0.00090 -0.00278 D9 3.13889 0.00005 -0.00214 0.00198 -0.00018 3.13871 D10 0.00244 -0.00002 -0.00044 -0.00014 -0.00058 0.00186 D11 -3.12754 -0.00009 -0.00242 0.00030 -0.00212 -3.12966 D12 -3.14023 -0.00002 0.00290 -0.00228 0.00062 -3.13961 D13 0.01297 -0.00009 0.00092 -0.00185 -0.00093 0.01205 D14 -1.64575 -0.00001 -0.00448 0.00288 -0.00160 -1.64735 D15 2.48197 0.00006 -0.00299 0.00187 -0.00113 2.48084 D16 0.45268 -0.00005 -0.00399 0.00181 -0.00217 0.45051 D17 1.49704 -0.00001 -0.00816 0.00524 -0.00292 1.49412 D18 -0.65844 0.00006 -0.00668 0.00423 -0.00245 -0.66088 D19 -2.68772 -0.00005 -0.00767 0.00418 -0.00349 -2.69121 D20 0.00385 -0.00006 -0.00101 0.00005 -0.00096 0.00289 D21 3.13747 0.00000 -0.00034 0.00028 -0.00006 3.13742 D22 -0.00246 0.00005 0.00076 -0.00013 0.00063 -0.00184 D23 -3.13594 -0.00002 0.00008 -0.00037 -0.00029 -3.13623 D24 -0.00008 -0.00002 -0.00016 0.00016 -0.00000 -0.00009 D25 3.12944 0.00005 0.00189 -0.00028 0.00161 3.13104 D26 -0.00975 0.00016 0.00304 0.00052 0.00356 -0.00620 D27 -3.12126 -0.00006 -0.00495 0.00246 -0.00248 -3.12374 D28 0.01394 -0.00006 -0.00181 0.00041 -0.00139 0.01254 D29 3.13967 -0.00006 -0.00166 -0.00005 -0.00171 3.13796 D30 0.93754 -0.00012 0.00300 -0.01255 -0.00955 0.92799 D31 3.04845 -0.00019 0.00030 -0.00981 -0.00951 3.03895 D32 -1.11244 0.00005 0.00139 -0.01024 -0.00884 -1.12129 D33 3.07542 -0.00009 0.00298 -0.01198 -0.00900 3.06642 D34 -1.09685 -0.00016 0.00028 -0.00924 -0.00896 -1.10581 D35 1.02544 0.00008 0.00138 -0.00968 -0.00830 1.01714 D36 -1.12923 -0.00005 0.00298 -0.01143 -0.00846 -1.13769 D37 0.98168 -0.00012 0.00028 -0.00869 -0.00841 0.97327 D38 3.10398 0.00012 0.00137 -0.00913 -0.00775 3.09622 D39 -1.10156 0.00038 0.01931 0.00449 0.02380 -1.07776 D40 1.04844 0.00038 0.01672 0.00585 0.02256 1.07100 D41 3.10226 0.00014 0.01673 0.00526 0.02199 3.12425 D42 3.07696 0.00030 0.01932 0.00367 0.02300 3.09995 D43 -1.05623 0.00030 0.01674 0.00503 0.02176 -1.03447 D44 0.99759 0.00006 0.01675 0.00444 0.02119 1.01878 D45 0.95845 0.00035 0.01935 0.00392 0.02327 0.98172 D46 3.10845 0.00035 0.01676 0.00527 0.02203 3.13048 D47 -1.12092 0.00010 0.01677 0.00469 0.02146 -1.09946 D48 -0.01915 0.00000 -0.00052 0.00952 0.00900 -0.01014 D49 3.13097 0.00010 0.00033 0.01194 0.01226 -3.13995 D50 2.06216 0.00022 0.00153 0.00789 0.00942 2.07158 D51 -1.07090 0.00032 0.00237 0.01031 0.01268 -1.05822 D52 -2.11622 -0.00017 0.00166 0.00756 0.00923 -2.10699 D53 1.03390 -0.00008 0.00251 0.00998 0.01249 1.04639 D54 1.03731 -0.00020 -0.00520 -0.00039 -0.00559 1.03172 D55 3.13069 -0.00021 -0.00503 -0.00034 -0.00537 3.12532 D56 -1.06868 -0.00013 -0.00417 -0.00022 -0.00440 -1.07307 D57 -1.12600 0.00004 -0.00052 -0.00323 -0.00375 -1.12975 D58 0.96738 0.00003 -0.00035 -0.00318 -0.00353 0.96385 D59 3.05119 0.00012 0.00051 -0.00306 -0.00255 3.04864 D60 3.10903 0.00000 -0.00273 -0.00161 -0.00434 3.10468 D61 -1.08078 -0.00001 -0.00256 -0.00156 -0.00412 -1.08490 D62 1.00304 0.00008 -0.00170 -0.00144 -0.00314 0.99989 D63 2.33856 -0.00022 0.00094 -0.00516 -0.00423 2.33434 D64 -0.83567 0.00003 0.00962 -0.00728 0.00234 -0.83333 D65 -1.76921 -0.00006 -0.00232 -0.00300 -0.00533 -1.77454 D66 1.33973 0.00019 0.00635 -0.00511 0.00124 1.34097 D67 0.28589 0.00003 0.00046 -0.00435 -0.00389 0.28200 D68 -2.88835 0.00028 0.00914 -0.00646 0.00267 -2.88567 D69 -0.01155 -0.00008 -0.00026 -0.00115 -0.00142 -0.01297 D70 -3.13605 -0.00007 -0.00042 -0.00065 -0.00107 -3.13712 D71 3.10525 0.00001 -0.00056 0.00002 -0.00054 3.10471 D72 -0.01926 0.00001 -0.00072 0.00052 -0.00019 -0.01945 D73 2.85721 0.00003 -0.00415 0.00299 -0.00116 2.85605 D74 -0.28768 0.00003 -0.00425 0.00304 -0.00122 -0.28890 D75 -0.30237 0.00003 -0.00397 0.00245 -0.00152 -0.30390 D76 2.83592 0.00003 -0.00408 0.00250 -0.00158 2.83434 D77 3.12702 0.00000 -0.00068 0.00034 -0.00033 3.12668 D78 -0.03119 -0.00003 -0.00147 0.00007 -0.00139 -0.03258 D79 -0.01132 -0.00000 -0.00057 0.00029 -0.00028 -0.01160 D80 3.11366 -0.00003 -0.00136 0.00002 -0.00134 3.11232 D81 -3.12919 0.00001 0.00067 -0.00018 0.00049 -3.12871 D82 0.00492 0.00002 0.00090 -0.00017 0.00073 0.00565 D83 0.00918 0.00001 0.00057 -0.00013 0.00044 0.00961 D84 -3.13989 0.00002 0.00080 -0.00012 0.00068 -3.13921 D85 0.00595 -0.00001 0.00010 -0.00026 -0.00016 0.00579 D86 3.13835 -0.00002 -0.00014 -0.00028 -0.00043 3.13792 D87 -3.11927 0.00002 0.00088 0.00001 0.00089 -3.11838 D88 0.01314 0.00002 0.00064 -0.00002 0.00062 0.01376 D89 3.14080 0.00001 0.00043 -0.00010 0.00033 3.14113 D90 0.00175 0.00001 0.00039 0.00005 0.00045 0.00219 D91 0.00837 0.00001 0.00067 -0.00008 0.00059 0.00896 D92 -3.13068 0.00002 0.00063 0.00008 0.00071 -3.12998 D93 3.14028 -0.00000 -0.00044 0.00027 -0.00017 3.14011 D94 0.00118 -0.00002 -0.00057 0.00001 -0.00056 0.00061 D95 -0.00385 -0.00001 -0.00040 0.00011 -0.00029 -0.00414 D96 3.14023 -0.00002 -0.00053 -0.00015 -0.00068 3.13955 D97 -0.00170 -0.00001 -0.00008 -0.00007 -0.00015 -0.00185 D98 -3.13581 -0.00001 -0.00031 -0.00008 -0.00039 -3.13620 D99 3.13740 0.00001 0.00005 0.00019 0.00024 3.13763 D100 0.00329 0.00000 -0.00018 0.00018 0.00000 0.00329 D101 -3.13341 0.00002 0.00039 0.00080 0.00119 -3.13222 D102 0.00836 0.00001 -0.00057 0.00120 0.00063 0.00899 D103 0.00021 -0.00006 -0.00041 -0.00146 -0.00187 -0.00165 D104 -3.14121 -0.00008 -0.00137 -0.00106 -0.00243 3.13955 D105 -0.00664 -0.00002 -0.00148 0.00066 -0.00082 -0.00746 D106 3.13394 -0.00003 -0.00075 -0.00079 -0.00154 3.13240 D107 -3.14000 0.00007 -0.00067 0.00300 0.00233 -3.13767 D108 0.00058 0.00006 0.00006 0.00155 0.00161 0.00219 D109 3.14100 0.00003 0.00034 0.00060 0.00094 -3.14124 D110 -0.00072 0.00003 0.00061 0.00039 0.00101 0.00029 D111 -0.00076 0.00004 0.00131 0.00020 0.00150 0.00074 D112 3.14070 0.00004 0.00158 -0.00001 0.00157 -3.14092 D113 -3.14130 0.00001 -0.00016 0.00049 0.00033 -3.14097 D114 -0.00003 -0.00001 -0.00013 -0.00026 -0.00039 -0.00043 D115 0.00043 0.00002 -0.00044 0.00070 0.00026 0.00069 D116 -3.14149 -0.00001 -0.00041 -0.00005 -0.00046 3.14123 D117 0.00035 -0.00002 0.00008 -0.00064 -0.00057 -0.00022 D118 -3.14073 -0.00002 0.00036 -0.00105 -0.00069 -3.14143 D119 -3.14091 0.00001 0.00005 0.00012 0.00016 -3.14075 D120 0.00119 0.00000 0.00033 -0.00030 0.00003 0.00123 D121 3.13973 -0.00003 0.00082 -0.00192 -0.00110 3.13863 D122 -0.00087 -0.00002 0.00010 -0.00050 -0.00040 -0.00127 D123 -0.00236 -0.00003 0.00054 -0.00152 -0.00097 -0.00334 D124 3.14022 -0.00002 -0.00018 -0.00010 -0.00027 3.13995 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.120647 0.001800 NO RMS Displacement 0.031579 0.001200 NO Predicted change in Energy=-4.727279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943908 8.023629 6.729054 2 9 0 -2.005216 10.815610 2.744564 3 9 0 2.392370 9.318580 -0.086650 4 8 0 1.117884 8.452209 4.456765 5 7 0 1.110110 11.273087 5.077816 6 7 0 2.090359 11.086868 6.002095 7 7 0 2.663195 12.739575 4.568682 8 7 0 -0.475025 7.367943 6.510888 9 7 0 3.725764 4.083000 11.988740 10 6 0 2.994870 11.984724 5.652897 11 6 0 1.474980 12.264061 4.236268 12 6 0 -0.099522 10.465121 5.097431 13 6 0 -0.038911 9.212964 4.164517 14 6 0 -1.336153 8.345507 4.387998 15 6 0 -1.383276 7.115690 3.458412 16 6 0 -1.447416 7.899780 5.827368 17 6 0 -2.160167 7.305619 8.088692 18 6 0 -0.848980 7.029386 7.799924 19 6 0 2.957339 4.584139 11.284836 20 6 0 0.133415 6.410978 8.707599 21 6 0 -0.085777 6.364202 10.094044 22 6 0 0.833570 5.765638 10.941286 23 6 0 2.006295 5.201860 10.415010 24 6 0 2.241146 5.250644 9.033371 25 6 0 1.313198 5.850145 8.194061 26 6 0 0.075650 9.648278 2.699269 27 6 0 1.192739 9.284130 1.940480 28 6 0 1.294460 9.690424 0.620855 29 6 0 0.327487 10.457418 -0.006800 30 6 0 -0.790232 10.829280 0.735140 31 6 0 -0.890500 10.422786 2.054838 32 1 0 3.918030 12.103324 6.199402 33 1 0 0.855662 12.604315 3.421375 34 1 0 0.965916 8.002296 5.308024 35 1 0 -2.198117 8.977248 4.168398 36 1 0 -2.707596 7.114389 8.997513 37 1 0 -0.974073 6.812855 10.521113 38 1 0 0.654397 5.739182 12.008743 39 1 0 3.145814 4.818281 8.624605 40 1 0 1.496291 5.880948 7.128429 41 1 0 1.973091 8.686395 2.388742 42 1 0 0.445064 10.754736 -1.040694 43 1 0 -1.580586 11.428298 0.301096 44 1 0 -0.945250 11.097460 4.829574 45 1 0 -0.226990 10.139586 6.128131 46 1 0 -0.516130 6.474017 3.619780 47 1 0 -2.285821 6.533386 3.654675 48 1 0 -1.398812 7.423016 2.411608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955044 0.000000 3 F 8.752518 5.440186 0.000000 4 O 4.673877 4.274465 4.797659 0.000000 5 N 5.451662 3.919005 5.668862 2.888445 0.000000 6 N 5.937655 5.240117 6.347508 3.205492 1.360095 7 N 7.638518 5.368716 5.783483 4.558730 2.195878 8 N 2.563767 5.330393 7.453485 2.816453 4.451572 9 N 9.363620 12.791675 13.228918 9.089646 10.310183 10 C 7.219243 5.901363 6.357179 4.175221 2.095106 11 C 6.612247 4.054004 5.310845 3.834886 1.350320 12 C 4.088228 3.048031 5.865046 2.438102 1.454785 13 C 4.053439 2.907077 4.898438 1.415038 2.529520 14 C 2.858151 3.041370 5.905186 2.457318 3.876954 15 C 3.735910 3.819136 5.628116 3.006459 5.111105 16 C 1.751532 4.279823 7.192534 2.960488 4.299065 17 C 1.725805 6.395604 9.571510 5.025055 5.958262 18 C 2.554213 6.420985 8.828635 4.131548 5.408965 19 C 8.210356 11.678803 12.330645 8.060280 9.310284 20 C 3.998149 7.715719 9.533931 4.817198 6.145678 21 C 4.716541 8.804211 10.886509 6.130863 7.119679 22 C 6.091860 10.037289 11.690535 7.024778 8.049146 23 C 6.786247 10.317080 11.286332 6.845051 8.133178 24 C 6.315387 9.410076 9.987279 5.697110 7.293523 25 C 4.999323 8.084846 9.042391 4.558099 6.257837 26 C 5.291160 2.386360 3.638301 2.367620 3.060653 27 C 6.452220 3.635780 2.355750 2.651299 3.715595 28 C 7.619190 4.082162 1.358027 4.034670 4.733213 29 C 7.873822 3.624887 2.359464 4.956713 5.208755 30 C 6.959670 2.348224 3.617528 4.810600 4.760998 31 C 5.640987 1.368439 4.072158 3.699464 3.723419 32 H 8.000664 6.977031 7.042506 4.920187 3.135549 33 H 6.808829 3.441244 5.046163 4.287280 2.140259 34 H 4.160108 4.828425 5.733226 0.974760 3.282051 35 H 2.832411 2.333257 6.268533 3.369671 4.128230 36 H 2.455294 7.300120 10.648480 6.086251 6.872675 37 H 4.441389 8.806817 11.407727 6.621184 7.339412 38 H 6.785397 10.893516 12.733074 8.037892 8.880852 39 H 7.138073 9.852713 9.833937 5.889722 7.641226 40 H 4.946307 7.471929 8.042241 3.727247 5.781809 41 H 6.591998 4.526267 2.589018 2.250099 3.829730 42 H 8.905788 4.509518 2.600913 5.998031 6.176337 43 H 7.400612 2.554649 4.515045 5.780002 5.484613 44 H 4.129297 2.355893 6.202691 3.375330 2.077732 45 H 3.495715 3.881704 6.794012 2.729357 2.043483 46 H 4.238277 4.672560 5.503502 2.698850 5.272722 47 H 3.479326 4.386853 6.606079 3.988789 6.001869 48 H 4.624759 3.462410 4.920114 3.402303 5.312852 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 4.546478 6.517286 0.000000 9 N 9.357812 11.450878 7.644890 0.000000 10 C 1.321448 1.362105 5.838748 10.154524 0.000000 11 C 2.209665 1.322297 5.740068 11.493329 2.096410 12 C 2.449605 3.617364 3.425109 10.141717 3.491847 13 C 3.379646 4.461135 3.016580 10.085027 4.370556 14 C 4.675613 5.944347 2.490750 10.077859 5.796691 15 C 5.857194 7.016746 3.194709 10.395480 6.905898 16 C 4.764862 6.473409 1.302150 8.904612 6.037475 17 C 6.059596 8.073609 2.309340 7.761432 7.375739 18 C 5.323069 7.441946 1.384225 6.866997 6.628747 19 C 8.422856 10.569030 6.505480 1.156330 9.299936 20 C 5.745723 7.973805 2.472149 5.393546 6.970350 21 C 6.616887 8.873097 3.741392 4.829245 7.797720 22 C 7.368217 9.622547 4.889604 3.506168 8.444839 23 C 7.356236 9.561810 5.107938 2.585546 8.346391 24 C 6.578213 8.729013 4.268895 3.507376 7.572552 25 C 5.729919 7.901273 2.886958 4.831445 6.849715 26 C 4.127620 4.443671 4.475668 11.427595 4.764949 27 C 4.533464 4.583643 5.228942 11.594632 4.931827 28 C 5.616160 5.172630 6.574001 12.906714 5.785901 29 C 6.293706 5.621282 7.257350 14.002659 6.440479 30 C 6.008742 5.501949 6.740881 13.876240 6.312400 31 C 4.990728 4.931093 5.418585 12.656428 5.521031 32 H 2.100594 2.153758 6.466821 9.893381 1.079332 33 H 3.238400 2.145178 6.223777 12.419744 3.152744 34 H 3.355695 5.086177 1.981311 8.222506 4.482781 35 H 5.118982 6.160170 3.323578 10.963749 6.181890 36 H 6.911837 8.950009 3.351413 7.715237 8.211256 37 H 6.933935 9.153533 4.079103 5.629788 8.136354 38 H 8.169428 10.411305 5.844217 3.489503 9.213110 39 H 6.876535 8.912370 4.907041 3.492046 7.759623 40 H 5.359399 7.413147 2.545310 5.641434 6.455929 41 H 4.339625 4.653671 4.972291 10.789952 4.751602 42 H 7.240041 6.350181 8.327264 15.001374 7.267637 43 H 6.789241 6.159660 7.501350 14.788907 7.063015 44 H 3.254204 3.973095 4.117915 11.057788 4.121850 45 H 2.506659 4.188675 2.808919 9.308772 3.743096 46 H 5.809269 7.089834 3.026434 9.682464 6.843141 47 H 6.737620 7.990304 3.483306 10.564099 7.848291 48 H 6.204009 7.029842 4.202441 11.363909 7.114744 11 12 13 14 15 11 C 0.000000 12 C 2.541032 0.000000 13 C 3.406789 1.562658 0.000000 14 C 4.824993 2.554470 1.576471 0.000000 15 C 5.939732 3.943742 2.589297 1.542337 0.000000 16 C 5.488073 2.988411 2.544289 1.510906 2.496170 17 C 7.255454 4.814183 4.851478 3.931348 4.698843 18 C 6.745536 4.435024 4.317454 3.689275 4.375117 19 C 10.529051 9.067212 9.005692 8.952560 9.300678 20 C 7.486734 5.433567 5.340451 4.955904 5.509168 21 C 8.459187 6.464044 6.578520 6.168303 6.802929 22 C 9.359390 7.556881 7.653096 7.369464 7.920256 23 C 9.398608 7.772582 7.703278 7.574916 7.971587 24 C 8.531544 6.939822 6.678651 6.629837 6.906157 25 C 7.538477 5.734362 5.419777 5.266119 5.594547 26 C 3.341079 2.539507 1.532832 2.557773 3.019730 27 C 3.772305 3.609849 2.543298 3.642341 3.693522 28 C 4.441554 4.752165 3.816201 4.787514 4.674533 29 C 4.752296 5.122066 4.368386 5.151904 5.108968 30 C 4.409952 4.431622 3.864918 4.450902 4.643131 31 C 3.707347 3.144012 2.576745 3.155523 3.626256 32 H 3.138189 4.476469 5.305877 6.708861 7.777749 33 H 1.078600 2.880571 3.585218 4.886293 5.927835 34 H 4.423850 2.691656 1.944994 2.502751 3.118628 35 H 4.929441 2.735137 2.172037 1.091011 2.152544 36 H 8.165937 5.765423 5.906246 4.964286 5.695215 37 H 8.672531 6.596985 6.858671 6.332079 7.081024 38 H 10.181296 8.406494 8.606958 8.296444 8.896913 39 H 8.802775 7.406752 7.024820 7.104801 7.244329 40 H 7.007795 5.261770 4.716350 4.648307 4.825508 41 H 4.057236 3.846633 2.734740 3.881279 3.857008 42 H 5.584364 6.169038 5.450277 6.200630 6.068562 43 H 5.051787 5.111368 4.712800 5.125048 5.348473 44 H 2.751451 1.089429 2.194328 2.814434 4.233963 45 H 3.315003 1.088377 2.179400 2.734415 4.196231 46 H 6.153795 4.276205 2.833074 2.182905 1.090746 47 H 6.879136 4.724403 3.533932 2.173342 1.091871 48 H 5.918090 4.261010 2.850602 2.181979 1.091095 16 17 18 19 20 16 C 0.000000 17 C 2.444305 0.000000 18 C 2.237564 1.370731 0.000000 19 C 7.757532 6.618962 5.710684 0.000000 20 C 3.607117 2.538493 1.473568 4.237221 0.000000 21 C 4.734615 3.034929 2.507575 3.721178 1.404444 22 C 5.992464 4.412629 3.781030 2.454457 2.428176 23 C 6.344553 5.215070 4.281485 1.429217 2.808006 24 C 5.558945 4.948424 3.772823 2.454843 2.427969 25 C 4.174114 3.767462 2.494187 3.722749 1.403618 26 C 3.893838 6.287512 5.807772 10.376011 6.825209 27 C 4.898442 7.277155 6.601937 10.607578 7.427723 28 C 6.150777 8.566816 7.950754 11.939842 8.803308 29 C 6.612813 9.036550 8.606998 12.996637 9.609999 30 C 5.911399 8.268472 8.022084 12.819601 9.161584 31 C 4.572493 6.909137 6.672548 11.579660 7.835958 32 H 6.826141 7.970688 7.143592 9.128128 7.281289 33 H 5.764166 7.678232 7.290907 11.426911 8.174548 34 H 2.470708 4.241446 3.232641 7.167416 3.844797 35 H 2.115815 4.261982 4.336165 9.824553 5.711929 36 H 3.500674 1.078056 2.212668 6.612525 2.941119 37 H 4.841147 2.750692 2.732655 4.583279 2.162607 38 H 6.877151 5.073687 4.651766 2.676136 3.408854 39 H 6.198220 5.884513 4.639770 2.677159 3.408537 40 H 3.799192 4.039985 2.696315 4.592612 2.152241 41 H 4.913530 7.174942 6.323817 9.845697 6.963468 42 H 7.674798 10.100957 9.680357 14.010942 10.676825 43 H 6.558037 8.830574 8.724568 13.714147 9.938842 44 H 3.387170 5.145477 5.038003 9.966141 6.177840 45 H 2.568390 3.951245 3.585402 8.221590 4.548194 46 H 2.788107 4.833797 4.229992 8.624947 5.129502 47 H 2.700102 4.502514 4.415158 9.460954 5.603546 48 H 3.449214 5.729111 5.430581 10.284428 6.558311 21 22 23 24 25 21 C 0.000000 22 C 1.386109 0.000000 23 C 2.414710 1.403600 0.000000 24 C 2.789196 2.426238 1.402306 0.000000 25 C 2.414813 2.790059 2.415216 1.387419 0.000000 26 C 8.092830 9.142220 9.112117 8.009333 6.793385 27 C 8.754495 9.670744 9.441634 8.226619 7.135407 28 C 10.134600 11.051139 10.797194 9.559199 8.491263 29 C 10.906523 11.921808 11.792091 10.606473 9.457944 30 C 10.393376 11.508372 11.540724 10.448497 9.211499 31 C 9.041488 10.179902 10.273362 9.233536 7.965889 32 H 8.008509 8.495035 8.310011 7.602798 7.061591 33 H 9.184216 10.164500 10.248474 9.353638 8.282915 34 H 5.166759 6.062491 5.916598 4.803750 3.616845 35 H 6.811995 8.085641 8.423230 7.567206 6.189837 36 H 2.939233 4.258784 5.280892 5.288183 4.290761 37 H 1.082935 2.130912 3.389566 3.871888 3.401998 38 H 2.145829 1.082713 2.157852 3.407240 3.872742 39 H 3.871990 3.407488 2.156662 1.082798 2.146764 40 H 3.395783 3.871740 3.394536 2.140302 1.081685 41 H 8.306816 9.109080 8.750090 7.485141 6.494729 42 H 11.980859 12.984987 12.825952 11.619283 10.492349 43 H 11.125706 12.292579 12.406671 11.358771 10.089037 44 H 7.131414 8.303346 8.640996 7.874661 6.629832 45 H 5.477401 6.589588 6.909850 6.199506 5.003954 46 H 6.489481 7.478499 7.359087 6.197272 4.965854 47 H 6.806929 7.963337 8.117718 7.146274 5.833163 48 H 7.865428 8.971390 8.976788 7.862331 6.577666 26 27 28 29 30 26 C 0.000000 27 C 1.398661 0.000000 28 C 2.409789 1.384498 0.000000 29 C 2.835655 2.432522 1.384654 0.000000 30 C 2.449963 2.787922 2.378234 1.392139 0.000000 31 C 1.395922 2.376867 2.714168 2.394795 1.384520 32 H 5.748223 5.789083 6.620075 7.356490 7.324554 33 H 3.141338 3.651067 4.065244 4.079279 3.616017 34 H 3.210519 3.610387 4.992722 5.889191 5.655720 35 H 2.789021 4.068869 5.029093 5.099201 4.147219 36 H 7.337229 8.349976 9.634356 10.072995 9.259779 37 H 8.385868 9.188554 10.556598 11.216677 10.579732 38 H 10.113471 10.687674 12.070874 12.912858 12.453521 39 H 8.237985 8.272595 9.551194 10.688498 10.670906 40 H 5.985688 6.211973 7.543300 8.556967 8.401687 41 H 2.149867 1.080359 2.143371 3.403403 3.868115 42 H 3.917658 3.407214 2.148250 1.082202 2.164509 43 H 3.415087 3.869931 3.374661 2.162903 1.082532 44 H 2.771382 4.025670 4.970851 5.041827 4.106135 45 H 3.477078 4.503760 5.731200 6.168131 5.466011 46 H 3.357601 3.692833 4.755740 5.452637 5.231118 47 H 4.023915 4.754517 5.655914 5.969405 5.405106 48 H 2.684880 3.225189 3.949893 4.246928 3.844938 31 32 33 34 35 31 C 0.000000 32 H 6.566855 0.000000 33 H 3.110558 4.164916 0.000000 34 H 4.459627 5.131078 4.974955 0.000000 35 H 2.875166 7.162722 4.799919 3.501484 0.000000 36 H 7.902409 8.753160 8.598221 5.281609 5.200978 37 H 9.204151 8.402316 9.343191 5.688112 6.822014 38 H 11.108694 9.214231 10.996065 7.079433 8.949465 39 H 9.532269 7.716850 9.640577 5.088184 8.106318 40 H 7.215705 6.741356 7.704306 2.845223 5.656635 41 H 3.365516 5.475338 4.202984 3.163005 4.544310 42 H 3.387660 8.142431 4.847638 6.939268 6.105777 43 H 2.136091 8.091999 4.129704 6.579627 4.620066 44 H 2.856106 5.151668 2.738050 3.668993 2.549927 45 H 4.136685 4.587215 3.817532 2.581397 3.012794 46 H 4.264033 7.616123 6.285040 2.717033 3.065328 47 H 4.431007 8.717087 6.839555 3.932563 2.498813 48 H 3.063378 8.032526 5.740047 3.783746 2.478071 36 37 38 39 40 36 H 0.000000 37 H 2.327526 0.000000 38 H 4.718230 2.453107 0.000000 39 H 6.298697 4.954649 4.302047 0.000000 40 H 4.763142 4.299006 4.954427 2.467535 0.000000 41 H 8.249599 8.850502 10.147386 7.431257 5.528337 42 H 11.133598 12.297470 13.981682 11.659913 9.570448 43 H 9.772800 11.230268 13.207202 11.632368 9.319482 44 H 6.028468 7.124064 9.100027 8.400426 6.201440 45 H 4.851657 5.560895 7.397432 6.776760 4.701733 46 H 5.842313 6.924805 8.502048 6.418689 4.088055 47 H 5.390861 6.996196 8.891912 7.559395 5.176584 48 H 6.721779 8.143511 9.957709 8.126475 5.745259 41 42 43 44 45 41 H 0.000000 42 H 4.286483 0.000000 43 H 4.950244 2.521377 0.000000 44 H 4.504177 6.042390 4.584781 0.000000 45 H 4.575495 7.226488 6.119423 1.766259 0.000000 46 H 3.550534 6.400662 6.057362 4.798330 4.451048 47 H 4.937242 6.879246 5.975283 4.899825 4.833368 48 H 3.600886 5.139906 4.530959 4.421969 4.750312 46 47 48 46 H 0.000000 47 H 1.771031 0.000000 48 H 1.771837 1.767326 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): 0.2264455 0.0706631 0.0648008 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 3100.7264669675 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.005593 0.000855 0.001692 Rot= 1.000000 0.000086 -0.000106 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2611 2525. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81543830 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 -0.000037295 0.000070794 -0.000068548 2 9 -0.000147352 -0.000107549 0.000033653 3 9 -0.000296425 0.000104404 0.000153964 4 8 -0.000480458 -0.000224570 0.000464971 5 7 -0.000260346 -0.000459732 0.000125477 6 7 -0.000063671 -0.000028140 -0.000074527 7 7 -0.000208230 -0.000165714 0.000027956 8 7 0.000055158 0.000008557 -0.000178846 9 7 -0.000195323 0.000110707 -0.000130824 10 6 0.000017976 0.000120368 -0.000101312 11 6 0.000233084 0.000273864 0.000094666 12 6 0.000252724 0.000112006 0.000062564 13 6 0.000009870 0.000080488 0.000077628 14 6 0.000263696 0.000070669 0.000030254 15 6 0.000003700 0.000008250 0.000052531 16 6 -0.000002876 -0.000131868 0.000047973 17 6 -0.000021174 0.000062735 0.000030244 18 6 0.000119915 -0.000056739 -0.000119073 19 6 0.000327251 -0.000187798 0.000219650 20 6 0.000067924 -0.000013004 -0.000016248 21 6 0.000100631 -0.000096331 -0.000157540 22 6 0.000031316 0.000015109 -0.000255032 23 6 0.000010329 -0.000014030 0.000045978 24 6 -0.000239403 0.000093380 0.000144524 25 6 -0.000115326 0.000075795 0.000069124 26 6 -0.000001018 -0.000061700 -0.000070828 27 6 0.000006934 -0.000088247 -0.000041681 28 6 0.000269451 -0.000082896 -0.000215934 29 6 0.000073470 -0.000017472 -0.000024519 30 6 -0.000019282 -0.000016967 0.000037846 31 6 0.000031629 0.000069857 -0.000027796 32 1 0.000013718 0.000003072 0.000009067 33 1 0.000022986 0.000010786 -0.000104307 34 1 0.000171832 0.000207674 -0.000198204 35 1 -0.000086117 0.000190878 -0.000116932 36 1 0.000006266 0.000012105 -0.000011900 37 1 -0.000034032 0.000042350 -0.000008257 38 1 0.000070518 -0.000035534 0.000023540 39 1 0.000026962 -0.000009109 0.000060241 40 1 -0.000049344 0.000042937 -0.000021303 41 1 -0.000002225 0.000061453 0.000037081 42 1 0.000039982 -0.000022625 0.000019507 43 1 -0.000039427 0.000002983 0.000034742 44 1 -0.000006479 0.000020395 -0.000068942 45 1 0.000044803 -0.000029771 0.000114661 46 1 0.000010839 0.000024892 -0.000007740 47 1 -0.000018376 -0.000056137 0.000003674 48 1 0.000041214 0.000009427 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480458 RMS 0.000127842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468847 RMS 0.000097313 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= -4.24D-05 DEPred=-4.73D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 6.0426D-01 2.4487D-01 Trust test= 8.97D-01 RLast= 8.16D-02 DXMaxT set to 3.59D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00591 0.00713 0.00819 Eigenvalues --- 0.01000 0.01089 0.01228 0.01489 0.01569 Eigenvalues --- 0.01638 0.01687 0.01752 0.01761 0.01904 Eigenvalues --- 0.02023 0.02054 0.02063 0.02117 0.02123 Eigenvalues --- 0.02144 0.02155 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 0.02427 Eigenvalues --- 0.02478 0.02514 0.02839 0.04003 0.04380 Eigenvalues --- 0.04924 0.05304 0.05343 0.05459 0.05576 Eigenvalues --- 0.05925 0.06427 0.07478 0.09707 0.12826 Eigenvalues --- 0.15624 0.15925 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16173 0.16987 Eigenvalues --- 0.17445 0.18793 0.20506 0.21941 0.22000 Eigenvalues --- 0.22369 0.22636 0.22944 0.23525 0.23667 Eigenvalues --- 0.23890 0.23916 0.24584 0.24753 0.24983 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25214 Eigenvalues --- 0.25395 0.26207 0.26732 0.28317 0.28828 Eigenvalues --- 0.29402 0.30519 0.32177 0.34482 0.34615 Eigenvalues --- 0.34668 0.34720 0.34754 0.35006 0.35182 Eigenvalues --- 0.35536 0.35599 0.35645 0.35672 0.35678 Eigenvalues --- 0.35723 0.35781 0.35973 0.36112 0.36233 Eigenvalues --- 0.36526 0.37766 0.40948 0.41465 0.42163 Eigenvalues --- 0.42558 0.42755 0.43276 0.45041 0.45171 Eigenvalues --- 0.46150 0.46384 0.46428 0.46740 0.46959 Eigenvalues --- 0.47813 0.47913 0.48204 0.48911 0.50706 Eigenvalues --- 0.51138 0.51434 0.53179 0.53590 0.58453 Eigenvalues --- 0.61956 0.64314 1.30489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.87097418D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66643 0.26089 0.03353 -0.14997 0.18913 Iteration 1 RMS(Cart)= 0.01039008 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30992 -0.00006 0.00014 -0.00040 -0.00026 3.30966 R2 3.26130 0.00007 0.00014 0.00011 0.00025 3.26155 R3 2.58597 0.00011 0.00006 0.00013 0.00019 2.58617 R4 2.56630 -0.00035 -0.00048 -0.00010 -0.00058 2.56572 R5 2.67403 -0.00019 -0.00036 0.00001 -0.00035 2.67368 R6 1.84203 -0.00030 -0.00014 -0.00025 -0.00039 1.84164 R7 2.57021 -0.00008 -0.00018 -0.00012 -0.00030 2.56991 R8 2.55174 0.00020 0.00037 0.00009 0.00046 2.55219 R9 2.74915 -0.00033 -0.00028 -0.00063 -0.00090 2.74824 R10 2.49717 0.00006 -0.00003 0.00010 0.00007 2.49724 R11 2.57401 -0.00011 -0.00002 -0.00018 -0.00020 2.57381 R12 2.49878 -0.00024 -0.00042 -0.00017 -0.00058 2.49820 R13 2.46071 -0.00015 -0.00004 -0.00011 -0.00015 2.46055 R14 2.61581 -0.00016 -0.00001 -0.00031 -0.00032 2.61549 R15 2.18515 -0.00026 -0.00005 -0.00014 -0.00019 2.18496 R16 2.03964 0.00002 -0.00005 0.00004 -0.00002 2.03963 R17 2.03826 0.00007 0.00001 0.00018 0.00018 2.03844 R18 2.95300 -0.00007 0.00015 -0.00065 -0.00050 2.95249 R19 2.05872 0.00003 0.00007 0.00021 0.00028 2.05900 R20 2.05674 0.00011 -0.00002 0.00040 0.00039 2.05712 R21 2.97910 -0.00046 0.00037 -0.00161 -0.00125 2.97785 R22 2.89663 0.00001 -0.00020 0.00006 -0.00013 2.89650 R23 2.91459 -0.00002 -0.00001 0.00003 0.00002 2.91461 R24 2.85520 -0.00031 0.00018 -0.00096 -0.00078 2.85441 R25 2.06171 0.00020 0.00009 0.00034 0.00043 2.06214 R26 2.06121 -0.00001 -0.00004 0.00003 -0.00001 2.06120 R27 2.06334 0.00005 0.00004 0.00012 0.00016 2.06350 R28 2.06187 0.00000 0.00002 -0.00008 -0.00005 2.06182 R29 2.59031 0.00012 -0.00005 0.00024 0.00019 2.59050 R30 2.03723 -0.00001 -0.00002 -0.00004 -0.00006 2.03717 R31 2.78464 -0.00003 0.00004 -0.00008 -0.00005 2.78459 R32 2.70083 0.00017 0.00009 0.00036 0.00045 2.70128 R33 2.65401 -0.00016 -0.00009 -0.00029 -0.00039 2.65363 R34 2.65245 -0.00023 -0.00009 -0.00047 -0.00056 2.65189 R35 2.61937 0.00003 0.00001 0.00010 0.00011 2.61948 R36 2.04645 0.00004 0.00004 0.00008 0.00011 2.04656 R37 2.65242 -0.00015 -0.00008 -0.00032 -0.00039 2.65203 R38 2.04603 0.00001 0.00001 0.00001 0.00002 2.04605 R39 2.64997 -0.00014 -0.00007 -0.00025 -0.00032 2.64965 R40 2.62184 0.00007 0.00001 0.00017 0.00019 2.62203 R41 2.04619 0.00000 0.00001 -0.00002 -0.00001 2.04618 R42 2.04409 0.00001 0.00000 0.00004 0.00005 2.04414 R43 2.64309 0.00002 -0.00006 0.00005 -0.00001 2.64308 R44 2.63791 -0.00000 -0.00003 -0.00000 -0.00003 2.63788 R45 2.61632 0.00003 0.00004 -0.00002 0.00002 2.61635 R46 2.04158 -0.00002 0.00004 -0.00005 -0.00002 2.04157 R47 2.61662 -0.00004 0.00008 -0.00017 -0.00009 2.61653 R48 2.63076 0.00010 0.00001 0.00025 0.00026 2.63102 R49 2.04506 -0.00002 0.00000 -0.00007 -0.00006 2.04500 R50 2.61636 -0.00004 0.00000 -0.00008 -0.00008 2.61628 R51 2.04569 0.00002 0.00001 0.00003 0.00004 2.04573 A1 1.55895 -0.00016 0.00003 -0.00052 -0.00049 1.55846 A2 1.87660 0.00015 0.00003 0.00159 0.00162 1.87822 A3 1.90631 -0.00007 0.00014 0.00007 0.00021 1.90653 A4 2.11071 0.00002 -0.00054 0.00035 -0.00019 2.11052 A5 2.26616 0.00005 0.00040 -0.00042 -0.00002 2.26614 A6 1.79335 -0.00000 -0.00049 -0.00018 -0.00067 1.79268 A7 1.79223 0.00007 -0.00036 -0.00004 -0.00040 1.79183 A8 1.96814 -0.00007 0.00025 -0.00040 -0.00015 1.96799 A9 2.00447 -0.00000 0.00059 0.00016 0.00075 2.00522 A10 2.12504 0.00000 -0.00030 -0.00009 -0.00039 2.12465 A11 2.15365 0.00000 -0.00029 -0.00006 -0.00035 2.15330 A12 1.92842 0.00001 0.00011 -0.00001 0.00010 1.92852 A13 2.14982 0.00005 0.00005 0.00032 0.00037 2.15019 A14 2.20489 -0.00005 -0.00016 -0.00030 -0.00046 2.20444 A15 1.98748 -0.00008 0.00017 -0.00034 -0.00017 1.98731 A16 1.89632 0.00003 0.00042 -0.00039 0.00003 1.89635 A17 1.85070 -0.00001 -0.00057 0.00019 -0.00038 1.85032 A18 1.92669 0.00001 0.00002 -0.00013 -0.00011 1.92658 A19 1.90735 0.00003 -0.00019 0.00016 -0.00003 1.90732 A20 1.89181 0.00002 0.00013 0.00058 0.00071 1.89251 A21 1.91687 -0.00016 0.00008 -0.00053 -0.00045 1.91642 A22 1.92580 -0.00004 0.00071 -0.00113 -0.00042 1.92539 A23 1.86399 0.00017 -0.00058 0.00117 0.00059 1.86457 A24 1.90114 0.00012 0.00047 -0.00073 -0.00026 1.90088 A25 1.92412 0.00014 0.00010 0.00060 0.00070 1.92482 A26 1.93187 -0.00023 -0.00079 0.00064 -0.00016 1.93171 A27 1.95893 0.00012 -0.00018 0.00030 0.00011 1.95904 A28 1.93689 -0.00023 0.00106 -0.00288 -0.00182 1.93507 A29 1.87860 -0.00002 -0.00043 0.00052 0.00009 1.87869 A30 1.91420 -0.00002 0.00003 -0.00075 -0.00073 1.91347 A31 1.89258 -0.00002 -0.00032 0.00134 0.00103 1.89360 A32 1.88010 0.00018 -0.00019 0.00167 0.00148 1.88158 A33 1.93438 -0.00003 -0.00014 -0.00024 -0.00038 1.93400 A34 1.92001 0.00006 0.00021 0.00029 0.00051 1.92052 A35 1.93273 -0.00002 -0.00011 0.00009 -0.00002 1.93272 A36 1.89317 -0.00001 0.00008 -0.00011 -0.00003 1.89314 A37 1.89543 -0.00000 -0.00009 -0.00021 -0.00030 1.89513 A38 1.88693 0.00001 0.00005 0.00018 0.00023 1.88716 A39 1.97869 0.00021 -0.00019 0.00075 0.00057 1.97926 A40 2.13233 0.00026 -0.00031 0.00098 0.00067 2.13299 A41 2.17191 -0.00047 0.00045 -0.00160 -0.00115 2.17076 A42 1.93080 0.00003 0.00002 0.00026 0.00028 1.93108 A43 2.10290 -0.00002 0.00012 -0.00028 -0.00016 2.10275 A44 2.24924 -0.00001 -0.00016 0.00005 -0.00011 2.24913 A45 1.98812 -0.00002 -0.00011 -0.00009 -0.00021 1.98791 A46 2.08995 -0.00004 0.00009 -0.00023 -0.00014 2.08981 A47 2.20499 0.00006 0.00003 0.00033 0.00035 2.20534 A48 2.11531 0.00008 0.00005 0.00031 0.00036 2.11567 A49 2.09750 0.00001 0.00004 -0.00001 0.00003 2.09753 A50 2.07037 -0.00008 -0.00009 -0.00030 -0.00039 2.06998 A51 2.11095 0.00005 0.00004 0.00016 0.00020 2.11116 A52 2.09848 -0.00005 -0.00011 -0.00020 -0.00031 2.09816 A53 2.07362 0.00001 0.00006 0.00004 0.00010 2.07372 A54 2.09258 0.00010 0.00011 0.00033 0.00044 2.09302 A55 2.09835 0.00003 0.00011 0.00022 0.00033 2.09868 A56 2.09222 -0.00013 -0.00022 -0.00055 -0.00077 2.09145 A57 2.09599 0.00010 0.00008 0.00029 0.00038 2.09637 A58 2.09812 0.00011 0.00013 0.00038 0.00051 2.09863 A59 2.08906 -0.00020 -0.00021 -0.00067 -0.00088 2.08818 A60 2.09330 0.00013 0.00015 0.00047 0.00062 2.09391 A61 2.09206 -0.00013 -0.00021 -0.00054 -0.00075 2.09131 A62 2.09783 -0.00000 0.00006 0.00008 0.00013 2.09796 A63 2.11005 0.00001 0.00000 0.00001 0.00001 2.11006 A64 2.08442 -0.00007 -0.00012 -0.00033 -0.00045 2.08397 A65 2.08870 0.00006 0.00012 0.00032 0.00044 2.08914 A66 2.09942 0.00010 -0.00016 0.00020 0.00005 2.09946 A67 2.14974 -0.00014 0.00001 -0.00033 -0.00032 2.14942 A68 2.03397 0.00005 0.00015 0.00012 0.00027 2.03424 A69 2.09367 -0.00003 0.00002 -0.00015 -0.00013 2.09353 A70 2.08961 -0.00002 -0.00014 0.00000 -0.00013 2.08947 A71 2.09991 0.00005 0.00012 0.00015 0.00027 2.10018 A72 2.06646 0.00005 0.00015 0.00001 0.00016 2.06662 A73 2.07157 -0.00004 0.00003 -0.00016 -0.00013 2.07144 A74 2.14516 -0.00001 -0.00018 0.00016 -0.00003 2.14513 A75 2.05677 0.00002 0.00015 -0.00007 0.00007 2.05684 A76 2.10525 -0.00005 -0.00023 -0.00008 -0.00031 2.10494 A77 2.12117 0.00004 0.00009 0.00015 0.00024 2.12141 A78 2.08027 -0.00001 -0.00002 0.00001 -0.00001 2.08026 A79 2.11800 0.00005 0.00014 0.00018 0.00032 2.11832 A80 2.08492 -0.00005 -0.00012 -0.00019 -0.00031 2.08461 A81 2.08333 -0.00002 0.00008 -0.00011 -0.00003 2.08330 A82 2.04332 0.00005 0.00004 0.00017 0.00021 2.04353 A83 2.15653 -0.00003 -0.00012 -0.00006 -0.00018 2.15636 A84 3.14123 -0.00007 -0.00083 -0.00064 -0.00148 3.13975 A85 3.14338 0.00002 0.00111 -0.00192 -0.00080 3.14258 D1 -0.00095 0.00001 0.00119 -0.00314 -0.00195 -0.00290 D2 3.11722 0.00003 -0.00087 0.00291 0.00205 3.11927 D3 0.00778 -0.00002 -0.00087 0.00205 0.00118 0.00896 D4 -3.11220 -0.00001 -0.00019 0.00075 0.00056 -3.11165 D5 1.27712 -0.00013 -0.00402 0.00125 -0.00277 1.27434 D6 -0.81892 -0.00015 -0.00511 0.00320 -0.00191 -0.82082 D7 -2.91965 0.00005 -0.00420 0.00236 -0.00184 -2.92149 D8 -0.00278 0.00000 -0.00020 0.00065 0.00045 -0.00233 D9 3.13871 0.00001 -0.00033 0.00132 0.00099 3.13970 D10 0.00186 0.00000 -0.00004 -0.00006 -0.00009 0.00177 D11 -3.12966 -0.00004 -0.00002 -0.00133 -0.00135 -3.13101 D12 -3.13961 -0.00001 0.00012 -0.00081 -0.00070 -3.14031 D13 0.01205 -0.00004 0.00013 -0.00209 -0.00196 0.01009 D14 -1.64735 0.00001 -0.00013 0.00095 0.00082 -1.64653 D15 2.48084 0.00003 -0.00059 0.00165 0.00106 2.48189 D16 0.45051 -0.00001 -0.00065 0.00108 0.00042 0.45093 D17 1.49412 0.00002 -0.00030 0.00178 0.00148 1.49560 D18 -0.66088 0.00004 -0.00076 0.00248 0.00172 -0.65916 D19 -2.69121 -0.00000 -0.00081 0.00191 0.00109 -2.69012 D20 0.00289 -0.00001 0.00037 -0.00105 -0.00067 0.00222 D21 3.13742 0.00000 -0.00000 0.00010 0.00010 3.13752 D22 -0.00184 0.00001 -0.00039 0.00102 0.00062 -0.00121 D23 -3.13623 -0.00000 -0.00001 -0.00015 -0.00017 -3.13639 D24 -0.00009 -0.00001 0.00024 -0.00054 -0.00029 -0.00038 D25 3.13104 0.00003 0.00023 0.00079 0.00102 3.13206 D26 -0.00620 0.00000 -0.00117 0.00334 0.00217 -0.00403 D27 -3.12374 -0.00003 0.00095 -0.00291 -0.00196 -3.12570 D28 0.01254 -0.00002 0.00049 -0.00174 -0.00125 0.01129 D29 3.13796 -0.00000 0.00039 -0.00134 -0.00094 3.13702 D30 0.92799 0.00007 -0.00506 0.00112 -0.00394 0.92405 D31 3.03895 0.00000 -0.00384 -0.00105 -0.00489 3.03406 D32 -1.12129 -0.00012 -0.00445 -0.00035 -0.00480 -1.12609 D33 3.06642 0.00006 -0.00437 0.00026 -0.00411 3.06231 D34 -1.10581 -0.00001 -0.00315 -0.00191 -0.00506 -1.11087 D35 1.01714 -0.00013 -0.00376 -0.00121 -0.00498 1.01216 D36 -1.13769 0.00011 -0.00432 0.00099 -0.00333 -1.14101 D37 0.97327 0.00005 -0.00310 -0.00117 -0.00428 0.96899 D38 3.09622 -0.00008 -0.00372 -0.00048 -0.00420 3.09203 D39 -1.07776 -0.00007 -0.00338 0.00012 -0.00326 -1.08102 D40 1.07100 -0.00018 -0.00270 -0.00277 -0.00547 1.06553 D41 3.12425 -0.00011 -0.00260 -0.00205 -0.00465 3.11960 D42 3.09995 0.00007 -0.00422 0.00193 -0.00229 3.09766 D43 -1.03447 -0.00004 -0.00354 -0.00096 -0.00450 -1.03897 D44 1.01878 0.00003 -0.00344 -0.00024 -0.00368 1.01510 D45 0.98172 -0.00004 -0.00415 0.00126 -0.00289 0.97883 D46 3.13048 -0.00015 -0.00347 -0.00163 -0.00510 3.12538 D47 -1.09946 -0.00007 -0.00337 -0.00091 -0.00428 -1.10373 D48 -0.01014 -0.00009 -0.00590 -0.00187 -0.00777 -0.01792 D49 -3.13995 -0.00013 -0.00664 -0.00093 -0.00757 3.13566 D50 2.07158 -0.00011 -0.00609 -0.00148 -0.00757 2.06401 D51 -1.05822 -0.00015 -0.00683 -0.00054 -0.00737 -1.06560 D52 -2.10699 -0.00002 -0.00595 -0.00158 -0.00754 -2.11453 D53 1.04639 -0.00006 -0.00669 -0.00065 -0.00734 1.03905 D54 1.03172 -0.00010 0.00060 -0.00421 -0.00361 1.02811 D55 3.12532 -0.00010 0.00075 -0.00432 -0.00357 3.12175 D56 -1.07307 -0.00006 0.00088 -0.00385 -0.00297 -1.07604 D57 -1.12975 0.00012 -0.00065 -0.00016 -0.00081 -1.13056 D58 0.96385 0.00013 -0.00050 -0.00026 -0.00077 0.96308 D59 3.04864 0.00016 -0.00037 0.00020 -0.00017 3.04847 D60 3.10468 -0.00007 -0.00025 -0.00252 -0.00277 3.10191 D61 -1.08490 -0.00006 -0.00011 -0.00262 -0.00273 -1.08763 D62 0.99989 -0.00003 0.00003 -0.00216 -0.00213 0.99776 D63 2.33434 -0.00006 -0.00169 -0.00339 -0.00509 2.32925 D64 -0.83333 -0.00003 -0.00399 0.00338 -0.00061 -0.83394 D65 -1.77454 -0.00008 -0.00117 -0.00556 -0.00673 -1.78127 D66 1.34097 -0.00005 -0.00347 0.00122 -0.00226 1.33872 D67 0.28200 -0.00002 -0.00165 -0.00341 -0.00506 0.27694 D68 -2.88567 0.00002 -0.00395 0.00337 -0.00058 -2.88625 D69 -0.01297 0.00002 0.00043 -0.00068 -0.00025 -0.01322 D70 -3.13712 0.00001 0.00053 -0.00111 -0.00058 -3.13771 D71 3.10471 0.00001 -0.00032 0.00075 0.00043 3.10514 D72 -0.01945 -0.00000 -0.00022 0.00032 0.00010 -0.01935 D73 2.85605 0.00002 -0.00088 0.00285 0.00197 2.85803 D74 -0.28890 0.00002 -0.00095 0.00302 0.00207 -0.28683 D75 -0.30390 0.00003 -0.00099 0.00331 0.00232 -0.30158 D76 2.83434 0.00003 -0.00106 0.00347 0.00242 2.83675 D77 3.12668 0.00000 -0.00011 0.00017 0.00006 3.12675 D78 -0.03258 -0.00001 -0.00033 -0.00016 -0.00049 -0.03307 D79 -0.01160 -0.00000 -0.00004 0.00001 -0.00004 -0.01163 D80 3.11232 -0.00001 -0.00026 -0.00032 -0.00059 3.11173 D81 -3.12871 0.00000 0.00013 -0.00006 0.00008 -3.12863 D82 0.00565 0.00001 0.00013 0.00013 0.00027 0.00592 D83 0.00961 0.00000 0.00007 0.00011 0.00018 0.00979 D84 -3.13921 0.00001 0.00007 0.00029 0.00036 -3.13885 D85 0.00579 -0.00000 -0.00001 -0.00015 -0.00016 0.00563 D86 3.13792 -0.00001 -0.00009 -0.00019 -0.00028 3.13765 D87 -3.11838 0.00001 0.00020 0.00018 0.00038 -3.11799 D88 0.01376 0.00001 0.00012 0.00014 0.00027 0.01403 D89 3.14113 0.00000 0.00001 0.00010 0.00011 3.14124 D90 0.00219 0.00000 0.00005 0.00018 0.00023 0.00242 D91 0.00896 0.00000 0.00009 0.00013 0.00022 0.00918 D92 -3.12998 0.00001 0.00013 0.00021 0.00034 -3.12964 D93 3.14011 0.00000 0.00001 0.00002 0.00003 3.14014 D94 0.00061 -0.00001 -0.00007 -0.00022 -0.00029 0.00033 D95 -0.00414 -0.00000 -0.00003 -0.00006 -0.00009 -0.00424 D96 3.13955 -0.00001 -0.00010 -0.00030 -0.00041 3.13914 D97 -0.00185 -0.00000 -0.00003 -0.00008 -0.00011 -0.00197 D98 -3.13620 -0.00001 -0.00003 -0.00026 -0.00030 -3.13649 D99 3.13763 0.00000 0.00004 0.00016 0.00020 3.13784 D100 0.00329 0.00000 0.00004 -0.00002 0.00002 0.00331 D101 -3.13222 -0.00001 -0.00020 0.00027 0.00008 -3.13214 D102 0.00899 -0.00005 -0.00067 -0.00010 -0.00077 0.00821 D103 -0.00165 0.00003 0.00049 -0.00061 -0.00012 -0.00177 D104 3.13955 -0.00001 0.00002 -0.00098 -0.00096 3.13859 D105 -0.00746 -0.00007 -0.00022 -0.00130 -0.00152 -0.00898 D106 3.13240 0.00002 0.00021 -0.00010 0.00011 3.13251 D107 -3.13767 -0.00011 -0.00093 -0.00040 -0.00133 -3.13900 D108 0.00219 -0.00002 -0.00049 0.00080 0.00031 0.00249 D109 -3.14124 -0.00001 -0.00012 0.00019 0.00007 -3.14117 D110 0.00029 -0.00001 -0.00016 0.00016 -0.00000 0.00028 D111 0.00074 0.00003 0.00036 0.00056 0.00092 0.00167 D112 -3.14092 0.00002 0.00032 0.00053 0.00085 -3.14007 D113 -3.14097 -0.00001 -0.00025 0.00012 -0.00013 -3.14109 D114 -0.00043 0.00001 -0.00006 0.00006 -0.00000 -0.00043 D115 0.00069 -0.00001 -0.00020 0.00015 -0.00005 0.00064 D116 3.14123 0.00001 -0.00002 0.00009 0.00007 3.14130 D117 -0.00022 0.00002 0.00021 0.00002 0.00023 0.00001 D118 -3.14143 0.00004 0.00034 0.00015 0.00049 -3.14094 D119 -3.14075 0.00000 0.00002 0.00008 0.00010 -3.14065 D120 0.00123 0.00002 0.00016 0.00021 0.00037 0.00160 D121 3.13863 0.00008 0.00057 0.00066 0.00123 3.13986 D122 -0.00127 -0.00001 0.00015 -0.00051 -0.00037 -0.00163 D123 -0.00334 0.00007 0.00044 0.00053 0.00097 -0.00237 D124 3.13995 -0.00002 0.00001 -0.00064 -0.00063 3.13932 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.042851 0.001800 NO RMS Displacement 0.010395 0.001200 NO Predicted change in Energy=-9.305081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943971 8.035948 6.734748 2 9 0 -2.014487 10.798319 2.731135 3 9 0 2.406984 9.321437 -0.073286 4 8 0 1.111048 8.454772 4.465045 5 7 0 1.105807 11.273237 5.082168 6 7 0 2.079466 11.084992 6.012752 7 7 0 2.666405 12.734308 4.580375 8 7 0 -0.477984 7.371063 6.508550 9 7 0 3.732526 4.077935 11.974856 10 6 0 2.988395 11.980077 5.667803 11 6 0 1.479088 12.262058 4.241387 12 6 0 -0.106399 10.469881 5.095788 13 6 0 -0.043898 9.215515 4.166417 14 6 0 -1.341787 8.349932 4.388752 15 6 0 -1.389073 7.119365 3.460150 16 6 0 -1.451463 7.904320 5.827844 17 6 0 -2.157775 7.315796 8.092004 18 6 0 -0.848446 7.034748 7.799001 19 6 0 2.963735 4.579899 11.272107 20 6 0 0.135300 6.414008 8.703574 21 6 0 -0.079636 6.366646 10.090458 22 6 0 0.841146 5.765885 10.934677 23 6 0 2.011216 5.200067 10.405247 24 6 0 2.241579 5.249641 9.023053 25 6 0 1.312410 5.851461 8.186596 26 6 0 0.075027 9.645958 2.700153 27 6 0 1.198213 9.286360 1.948234 28 6 0 1.303600 9.688468 0.627601 29 6 0 0.334616 10.446680 -0.007473 30 6 0 -0.789269 10.813847 0.727713 31 6 0 -0.893143 10.411769 2.048440 32 1 0 3.908520 12.096588 6.219832 33 1 0 0.866646 12.602624 3.421317 34 1 0 0.958020 8.008784 5.317944 35 1 0 -2.203087 8.982863 4.168836 36 1 0 -2.702576 7.127458 9.002969 37 1 0 -0.965700 6.817139 10.520368 38 1 0 0.665482 5.739152 12.002721 39 1 0 3.144466 4.816017 8.611709 40 1 0 1.492353 5.883027 7.120425 41 1 0 1.980554 8.696139 2.402922 42 1 0 0.455441 10.740756 -1.041886 43 1 0 -1.581849 11.405623 0.287775 44 1 0 -0.948191 11.104565 4.820574 45 1 0 -0.241244 10.147128 6.126640 46 1 0 -0.520847 6.479007 3.620906 47 1 0 -2.290624 6.535857 3.657876 48 1 0 -1.405952 7.425889 2.413162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.952126 0.000000 3 F 8.754115 5.440162 0.000000 4 O 4.665849 4.274065 4.798646 0.000000 5 N 5.441669 3.935624 5.664034 2.885240 0.000000 6 N 5.920546 5.254678 6.344860 3.201763 1.359939 7 N 7.628383 5.392448 5.776811 4.554873 2.195903 8 N 2.564045 5.326893 7.446312 2.806307 4.446338 9 N 9.364839 12.792111 13.206404 9.078883 10.304425 10 C 7.203298 5.920254 6.353464 4.171191 2.094452 11 C 6.606081 4.077801 5.303267 3.831567 1.350562 12 C 4.081915 3.056183 5.861343 2.437350 1.454307 13 C 4.049460 2.906635 4.898277 1.414852 2.528762 14 C 2.858195 3.032296 5.908205 2.456260 3.875210 15 C 3.739094 3.802277 5.634211 3.007280 5.109797 16 C 1.751395 4.275726 7.191603 2.954095 4.294794 17 C 1.725939 6.394327 9.567214 5.013712 5.947388 18 C 2.554655 6.419299 8.820412 4.119630 5.400470 19 C 8.211753 11.679026 12.308944 8.048800 9.304193 20 C 3.998609 7.714519 9.520870 4.804366 6.137473 21 C 4.717178 8.805851 10.872707 6.117456 7.110758 22 C 6.092594 10.038831 11.673433 7.011355 8.040698 23 C 6.787390 10.316914 11.266853 6.832964 8.126397 24 C 6.315835 9.406921 9.967461 5.685632 7.287267 25 C 4.999663 8.080948 9.025768 4.546176 6.251065 26 C 5.290032 2.386413 3.638035 2.367933 3.063419 27 C 6.452281 3.635987 2.355610 2.652069 3.711840 28 C 7.620363 4.082441 1.357722 4.035475 4.732206 29 C 7.875170 3.625178 2.359070 4.957213 5.213672 30 C 6.960167 2.348425 3.617309 4.810830 4.771124 31 C 5.640204 1.368542 4.072024 3.699540 3.733823 32 H 7.981890 6.995608 7.039844 4.916091 3.134866 33 H 6.808388 3.468831 5.034985 4.284130 2.140770 34 H 4.151338 4.827928 5.734798 0.974556 3.276291 35 H 2.833631 2.323453 6.273992 3.368993 4.126593 36 H 2.455291 7.299630 10.644226 6.074393 6.860317 37 H 4.441843 8.810330 11.396140 6.607697 7.329527 38 H 6.786380 10.896775 12.715956 8.024318 8.872093 39 H 7.138627 9.848040 9.811820 5.879638 7.636064 40 H 4.946189 7.464844 8.025502 3.716222 5.775662 41 H 6.591776 4.526283 2.589294 2.250922 3.819028 42 H 8.907751 4.509938 2.600225 5.998486 6.181468 43 H 7.400916 2.554604 4.514973 5.780034 5.497929 44 H 4.130812 2.365699 6.195693 3.374651 2.077448 45 H 3.483046 3.885601 6.792198 2.730139 2.042937 46 H 4.241652 4.656083 5.504422 2.698018 5.269339 47 H 3.484865 4.370777 6.614268 3.988124 6.000594 48 H 4.627503 3.441614 4.930923 3.406481 5.313625 6 7 8 9 10 6 N 0.000000 7 N 2.261956 0.000000 8 N 4.536478 6.509181 0.000000 9 N 9.347628 11.434499 7.645495 0.000000 10 C 1.321484 1.361999 5.828006 10.137875 0.000000 11 C 2.209903 1.321989 5.735154 11.483223 2.095754 12 C 2.448916 3.616866 3.425878 10.144747 3.490795 13 C 3.378249 4.460830 3.012643 10.081063 4.369413 14 C 4.671499 5.943490 2.489555 10.077083 5.793479 15 C 5.854292 7.016366 3.191579 10.391405 6.903802 16 C 4.755872 6.468523 1.302069 8.905096 6.029075 17 C 6.040227 8.060058 2.309130 7.762470 7.356314 18 C 5.307337 7.429584 1.384058 6.867737 6.612083 19 C 8.411836 10.552823 6.505959 1.156229 9.282859 20 C 5.730480 7.959489 2.471883 5.394308 6.952496 21 C 6.599409 8.857137 3.741337 4.829258 7.777102 22 C 7.351985 9.605605 4.889509 3.505885 8.424181 23 C 7.343774 9.545847 5.108188 2.585684 8.328673 24 C 6.568068 8.714248 4.268394 3.508413 7.557395 25 C 5.718726 7.887441 2.886268 4.832522 6.834705 26 C 4.130606 4.448414 4.470442 11.419295 4.768939 27 C 4.531224 4.579531 5.222497 11.579446 4.929103 28 C 5.617125 5.172891 6.567340 12.889451 5.787369 29 C 6.300401 5.631948 7.251089 13.988671 6.450009 30 C 6.019534 5.520222 6.735557 13.867854 6.327347 31 C 5.000540 4.947248 5.413947 12.651008 5.534051 32 H 2.100393 2.153453 6.454097 9.871680 1.079324 33 H 3.238777 2.144735 6.221597 12.411552 3.152156 34 H 3.347157 5.078698 1.971380 8.213643 4.473924 35 H 5.114610 6.160735 3.323874 10.964661 6.179133 36 H 6.889949 8.934319 3.351161 7.716362 8.188920 37 H 6.914203 9.137210 4.079141 5.629574 8.114074 38 H 8.152122 10.393610 5.844362 3.488149 9.191097 39 H 6.869415 8.898288 4.906494 3.493042 7.746916 40 H 5.350895 7.400696 2.543791 5.642893 6.443778 41 H 4.329812 4.638804 4.965523 10.771219 4.739139 42 H 7.247335 6.361794 8.320768 14.985595 7.278165 43 H 6.803190 6.183808 7.496281 14.782607 7.082502 44 H 3.253978 3.972286 4.124244 11.066453 4.120804 45 H 2.505644 4.187942 2.812194 9.318132 3.741765 46 H 5.804968 7.085757 3.022596 9.677026 6.838593 47 H 6.733332 7.990240 3.479881 10.558972 7.845215 48 H 6.204371 7.032796 4.199563 11.359523 7.116432 11 12 13 14 15 11 C 0.000000 12 C 2.540801 0.000000 13 C 3.406836 1.562393 0.000000 14 C 4.825327 2.553481 1.575812 0.000000 15 C 5.940031 3.942908 2.588852 1.542347 0.000000 16 C 5.485877 2.987842 2.541812 1.510491 2.495200 17 C 7.247036 4.809751 4.846405 3.930566 4.699315 18 C 6.737864 4.433750 4.312622 3.688211 4.373222 19 C 10.519067 9.069979 9.001423 8.951606 9.296370 20 C 7.477739 5.433659 5.335386 4.954522 5.505883 21 C 8.449683 6.464053 6.573552 6.167326 6.800162 22 C 9.349191 7.557648 7.648044 7.368286 7.916713 23 C 9.388719 7.774676 7.698721 7.573803 7.967436 24 C 8.521721 6.941709 6.673715 6.627901 6.900971 25 C 7.529158 5.735496 5.414635 5.264100 5.589713 26 C 3.345261 2.539849 1.532760 2.557031 3.017425 27 C 3.767257 3.606914 2.543264 3.644808 3.698081 28 C 4.440001 4.750094 3.816105 4.789155 4.676977 29 C 4.760066 5.122334 4.368112 5.151065 5.105540 30 C 4.425908 4.434490 3.864574 4.447399 4.634131 31 C 3.722911 3.147805 2.576445 3.151112 3.616461 32 H 3.137478 4.475402 5.304593 6.704924 7.775159 33 H 1.078696 2.880844 3.585634 4.888608 5.929241 34 H 4.418239 2.690602 1.945778 2.503776 3.122709 35 H 4.931206 2.732501 2.171689 1.091239 2.153481 36 H 8.156169 5.760034 5.900914 4.963587 5.696332 37 H 8.663125 6.595983 6.853803 6.331478 7.079355 38 H 10.170967 8.407218 8.602091 8.295651 8.893914 39 H 8.792993 7.409183 7.020104 7.102703 7.238573 40 H 6.998648 5.262546 4.710807 4.645429 4.819623 41 H 4.043167 3.840971 2.734606 3.886043 3.867601 42 H 5.592422 6.169285 5.449965 6.199830 6.065066 43 H 5.072856 5.115619 4.712296 5.119852 5.336022 44 H 2.750805 1.089578 2.194124 2.815917 4.234023 45 H 3.314612 1.088581 2.179294 2.731549 4.194643 46 H 6.150481 4.274824 2.830819 2.182634 1.090742 47 H 6.880450 4.723873 3.533690 2.173785 1.091958 48 H 5.920675 4.260423 2.851641 2.181955 1.091066 16 17 18 19 20 16 C 0.000000 17 C 2.443698 0.000000 18 C 2.237241 1.370833 0.000000 19 C 7.757947 6.620276 5.711520 0.000000 20 C 3.606754 2.538786 1.473542 4.238084 0.000000 21 C 4.734578 3.035353 2.507629 3.721675 1.404239 22 C 5.992387 4.413223 3.781163 2.454751 2.428189 23 C 6.344742 5.216118 4.282083 1.429457 2.808630 24 C 5.558349 4.948754 3.772686 2.455261 2.427803 25 C 4.173361 3.767680 2.493932 3.723455 1.403322 26 C 3.891775 6.283877 5.802540 10.367641 6.818372 27 C 4.897160 7.272667 6.594698 10.592565 7.417197 28 C 6.149477 8.563177 7.943709 11.923046 8.792517 29 C 6.610945 9.034156 8.601277 12.983078 9.601277 30 C 5.908906 8.266919 8.017993 12.811377 9.155751 31 C 4.569782 6.907171 6.668975 11.574206 7.831386 32 H 6.816024 7.947386 7.123533 9.105971 7.259331 33 H 5.765332 7.675480 7.287448 11.419142 8.169215 34 H 2.465059 4.228927 3.219893 7.157667 3.831798 35 H 2.116719 4.262912 4.336855 9.825406 5.712349 36 H 3.500032 1.078024 2.212676 6.614085 2.941460 37 H 4.841252 2.750755 2.732570 4.583755 2.162281 38 H 6.877392 5.074474 4.652075 2.675749 3.408943 39 H 6.197587 5.884959 4.639677 2.676964 3.408386 40 H 3.797689 4.039830 2.695601 4.593427 2.151719 41 H 4.912820 7.169154 6.315151 9.827132 6.950634 42 H 7.672993 10.098871 9.674498 13.995789 10.667579 43 H 6.555035 8.829743 8.721293 13.707968 9.934309 44 H 3.392556 5.149769 5.044243 9.974803 6.184898 45 H 2.565949 3.943626 3.585024 8.230538 4.551764 46 H 2.787138 4.834301 4.227606 8.619153 5.125258 47 H 2.699194 4.504159 4.413354 9.455717 5.599913 48 H 3.448336 5.729451 5.428727 10.279822 6.555048 21 22 23 24 25 21 C 0.000000 22 C 1.386167 0.000000 23 C 2.414883 1.403392 0.000000 24 C 2.788385 2.425288 1.402135 0.000000 25 C 2.414104 2.789509 2.415585 1.387517 0.000000 26 C 8.086681 9.135058 9.104023 8.000038 6.784569 27 C 8.743765 9.658022 9.427609 8.211990 7.122410 28 C 10.123907 11.037949 10.781874 9.542882 8.477093 29 C 10.898922 11.912055 11.779757 10.592268 9.445364 30 C 10.389522 11.503142 11.533078 10.438348 9.202025 31 C 9.038743 10.176306 10.268074 9.226011 7.958507 32 H 7.982442 8.468550 8.287307 7.584024 7.043405 33 H 9.179342 10.158358 10.241248 9.345387 8.275554 34 H 5.152692 6.049127 5.905824 4.794604 3.606771 35 H 6.813167 8.086588 8.423937 7.566732 6.189249 36 H 2.939605 4.259500 5.282145 5.288787 4.291241 37 H 1.082994 2.131075 3.389720 3.871129 3.401296 38 H 2.146089 1.082724 2.157206 3.406189 3.872201 39 H 3.871173 3.406422 2.156045 1.082792 2.146926 40 H 3.395016 3.871215 3.394953 2.140680 1.081710 41 H 8.292716 9.092606 8.732735 7.468107 6.479931 42 H 11.972812 12.974443 12.812358 11.603691 10.478764 43 H 11.123872 12.289592 12.400898 11.349881 10.080517 44 H 7.139604 8.311767 8.649263 7.881345 6.635927 45 H 5.479965 6.594245 6.917619 6.207978 5.010989 46 H 6.485553 7.473608 7.353524 6.190762 4.959857 47 H 6.804059 7.959439 8.112779 7.140053 5.827484 48 H 7.862696 8.967791 8.972443 7.856921 6.572736 26 27 28 29 30 26 C 0.000000 27 C 1.398657 0.000000 28 C 2.409704 1.384511 0.000000 29 C 2.835451 2.432475 1.384606 0.000000 30 C 2.449794 2.788006 2.378362 1.392275 0.000000 31 C 1.395904 2.377048 2.714337 2.394868 1.384477 32 H 5.752339 5.787028 6.622514 7.367111 7.340165 33 H 3.144616 3.643833 4.060552 4.085065 3.632805 34 H 3.211362 3.611763 4.994004 5.889995 5.656114 35 H 2.790435 4.073331 5.033396 5.101397 4.146409 36 H 7.333717 8.345436 9.630940 10.071238 9.259053 37 H 8.380996 9.179382 10.548037 11.211594 10.578322 38 H 10.106905 10.675167 12.058094 12.904071 12.449684 39 H 8.227774 8.256740 9.532866 10.671922 10.658594 40 H 5.975555 6.198447 7.528198 8.542495 8.389610 41 H 2.149775 1.080350 2.143536 3.403455 3.868195 42 H 3.917417 3.407022 2.147992 1.082168 2.164746 43 H 3.414854 3.870032 3.374895 2.163234 1.082555 44 H 2.769602 4.020355 4.965573 5.038695 4.106249 45 H 3.477357 4.502447 5.730300 6.168362 5.467473 46 H 3.351482 3.692456 4.752801 5.444206 5.218568 47 H 4.023216 4.760265 5.660386 5.968350 5.398252 48 H 2.684095 3.234066 3.955902 4.244317 3.833966 31 32 33 34 35 31 C 0.000000 32 H 6.579901 0.000000 33 H 3.127538 4.164224 0.000000 34 H 4.459910 5.121425 4.970806 0.000000 35 H 2.872943 7.159163 4.804655 3.501697 0.000000 36 H 7.901026 8.726093 8.594860 5.268407 5.202006 37 H 9.203271 8.374080 9.339478 5.673265 6.823742 38 H 11.106321 9.185646 10.990369 7.065625 8.950983 39 H 9.523194 7.701401 9.631193 5.081652 8.105433 40 H 7.205909 6.727352 7.695966 2.837832 5.654833 41 H 3.365587 5.463416 4.187904 3.164710 4.550111 42 H 3.387776 8.154421 4.853433 6.940007 6.108157 43 H 2.135885 8.112391 4.152953 6.579670 4.617178 44 H 2.857923 5.150696 2.737834 3.669452 2.549735 45 H 4.138445 4.585807 3.817808 2.581616 3.006217 46 H 4.251808 7.611237 6.282010 2.721618 3.065853 47 H 4.423339 8.712907 6.843243 3.934340 2.501316 48 H 3.051470 8.034288 5.742792 3.790236 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.327130 0.000000 38 H 4.719080 2.453605 0.000000 39 H 6.299503 4.953881 4.300756 0.000000 40 H 4.763403 4.298163 4.953910 2.468180 0.000000 41 H 8.243366 8.837646 10.130614 7.413439 5.514234 42 H 11.132300 12.292279 13.972184 11.641532 9.554896 43 H 9.773092 11.231197 13.206035 11.621051 9.307786 44 H 6.032219 7.132319 9.109052 8.406448 6.205644 45 H 4.842502 5.560441 7.401400 6.786703 4.709089 46 H 5.843546 6.922052 8.497622 6.411565 4.081030 47 H 5.393489 6.994880 8.888742 7.552384 5.169754 48 H 6.722786 8.141940 9.954675 8.120327 5.739244 41 42 43 44 45 41 H 0.000000 42 H 4.286388 0.000000 43 H 4.950339 2.522022 0.000000 44 H 4.497010 6.039120 4.586767 0.000000 45 H 4.572508 7.226723 6.121551 1.766994 0.000000 46 H 3.557551 6.391969 6.042105 4.797668 4.451066 47 H 4.948201 6.878213 5.964442 4.901744 4.830739 48 H 3.616913 5.137167 4.515140 4.420162 4.748853 46 47 48 46 H 0.000000 47 H 1.771075 0.000000 48 H 1.771621 1.767517 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): 0.2261186 0.0707933 0.0649121 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 3101.6098517804 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= 0.001647 0.001347 -0.001857 Rot= 1.000000 -0.000074 0.000019 -0.000028 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2298 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2220 1170. Error on total polarization charges = 0.01250 SCF Done: E(RB3LYP) = -1795.81544303 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000071689 -0.000173686 -0.000044537 2 9 -0.000001325 0.000025422 0.000013779 3 9 -0.000109693 0.000043607 0.000060086 4 8 -0.000037779 0.000105158 -0.000205206 5 7 -0.000280291 -0.000230629 -0.000123235 6 7 -0.000017453 0.000283047 -0.000198333 7 7 -0.000115704 -0.000172376 0.000188551 8 7 -0.000100831 -0.000218659 0.000051070 9 7 -0.000036490 -0.000018358 -0.000051410 10 6 0.000466248 0.000031000 0.000154768 11 6 -0.000098462 0.000067700 -0.000058173 12 6 0.000037209 0.000148251 0.000030955 13 6 0.000162246 -0.000137951 0.000096582 14 6 0.000064136 -0.000077560 0.000027814 15 6 -0.000028914 0.000018466 -0.000016795 16 6 -0.000094151 0.000229934 0.000024627 17 6 0.000031857 0.000075727 0.000133214 18 6 -0.000058735 -0.000003118 0.000021672 19 6 0.000022987 0.000061690 0.000064797 20 6 -0.000022531 0.000007816 -0.000005811 21 6 0.000018738 -0.000030603 0.000056565 22 6 -0.000088755 0.000046235 -0.000020414 23 6 0.000047039 -0.000052850 -0.000041748 24 6 -0.000040408 0.000027498 -0.000034407 25 6 0.000075890 -0.000017654 -0.000004049 26 6 0.000095526 0.000027773 0.000021872 27 6 -0.000006045 -0.000006191 0.000020295 28 6 0.000137177 -0.000052923 -0.000125152 29 6 -0.000033154 0.000026237 0.000037131 30 6 0.000004827 0.000005777 -0.000001338 31 6 0.000015753 0.000011996 -0.000045095 32 1 0.000029842 0.000010740 0.000023705 33 1 -0.000038077 -0.000048420 -0.000022106 34 1 -0.000054281 0.000021748 -0.000044053 35 1 0.000001502 -0.000050980 -0.000005968 36 1 -0.000005415 0.000005464 0.000010890 37 1 -0.000000234 -0.000010059 0.000017954 38 1 -0.000012430 0.000000072 0.000014949 39 1 0.000016508 -0.000007305 -0.000016295 40 1 0.000010870 -0.000012349 0.000004334 41 1 -0.000017264 0.000003511 0.000018803 42 1 0.000011748 -0.000005432 -0.000003655 43 1 -0.000008101 -0.000000600 0.000004845 44 1 -0.000007298 -0.000013939 -0.000002811 45 1 -0.000032049 0.000034942 -0.000007224 46 1 0.000008650 0.000020861 0.000013290 47 1 0.000011557 0.000005756 -0.000006112 48 1 0.000003869 -0.000004786 -0.000028621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466248 RMS 0.000086515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337278 RMS 0.000066178 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= -4.73D-06 DEPred=-9.31D-06 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 6.0426D-01 9.2217D-02 Trust test= 5.08D-01 RLast= 3.07D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00266 0.00530 0.00706 0.00840 Eigenvalues --- 0.00992 0.01076 0.01260 0.01485 0.01561 Eigenvalues --- 0.01660 0.01707 0.01758 0.01761 0.01908 Eigenvalues --- 0.02035 0.02056 0.02080 0.02117 0.02123 Eigenvalues --- 0.02143 0.02156 0.02158 0.02159 0.02188 Eigenvalues --- 0.02195 0.02200 0.02228 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02329 0.02428 Eigenvalues --- 0.02465 0.02516 0.02865 0.04177 0.04384 Eigenvalues --- 0.04910 0.05309 0.05353 0.05449 0.05570 Eigenvalues --- 0.05918 0.06808 0.07617 0.09704 0.12834 Eigenvalues --- 0.15446 0.15831 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16046 0.16155 0.17204 Eigenvalues --- 0.18393 0.18958 0.20497 0.21977 0.22029 Eigenvalues --- 0.22358 0.22777 0.22951 0.23561 0.23583 Eigenvalues --- 0.23768 0.24020 0.24569 0.24934 0.24989 Eigenvalues --- 0.24998 0.25000 0.25000 0.25170 0.25364 Eigenvalues --- 0.25993 0.26702 0.28313 0.28681 0.29240 Eigenvalues --- 0.29428 0.32042 0.32969 0.34364 0.34579 Eigenvalues --- 0.34706 0.34748 0.34848 0.35002 0.35306 Eigenvalues --- 0.35567 0.35645 0.35667 0.35673 0.35718 Eigenvalues --- 0.35733 0.35828 0.35983 0.36123 0.36239 Eigenvalues --- 0.36438 0.37406 0.40862 0.41458 0.42158 Eigenvalues --- 0.42591 0.42749 0.43246 0.45153 0.45205 Eigenvalues --- 0.46151 0.46371 0.46423 0.46806 0.46966 Eigenvalues --- 0.47791 0.48041 0.48203 0.49224 0.50792 Eigenvalues --- 0.51124 0.51432 0.53126 0.53595 0.58640 Eigenvalues --- 0.62818 0.64272 1.30241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.93367382D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64017 0.35129 0.00747 -0.00491 -0.02953 RFO-DIIS coefs: 0.03550 Iteration 1 RMS(Cart)= 0.00607839 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30966 -0.00001 0.00013 -0.00022 -0.00009 3.30957 R2 3.26155 0.00001 -0.00004 0.00010 0.00006 3.26161 R3 2.58617 0.00002 -0.00005 0.00010 0.00006 2.58623 R4 2.56572 -0.00013 0.00004 -0.00029 -0.00025 2.56548 R5 2.67368 -0.00020 0.00001 -0.00032 -0.00031 2.67337 R6 1.84164 -0.00004 0.00008 -0.00021 -0.00013 1.84152 R7 2.56991 0.00014 0.00004 0.00004 0.00008 2.56999 R8 2.55219 -0.00006 -0.00004 0.00007 0.00003 2.55222 R9 2.74824 -0.00007 0.00019 -0.00049 -0.00029 2.74795 R10 2.49724 0.00004 -0.00003 0.00009 0.00006 2.49730 R11 2.57381 -0.00004 0.00006 -0.00014 -0.00008 2.57372 R12 2.49820 0.00016 0.00006 -0.00004 0.00002 2.49822 R13 2.46055 0.00008 0.00003 -0.00000 0.00003 2.46059 R14 2.61549 0.00007 0.00009 -0.00008 0.00001 2.61550 R15 2.18496 -0.00005 0.00005 -0.00011 -0.00006 2.18489 R16 2.03963 0.00004 -0.00001 0.00007 0.00006 2.03968 R17 2.03844 0.00002 -0.00005 0.00013 0.00007 2.03851 R18 2.95249 0.00007 0.00018 -0.00014 0.00005 2.95254 R19 2.05900 -0.00000 -0.00006 0.00011 0.00005 2.05905 R20 2.05712 -0.00001 -0.00012 0.00018 0.00006 2.05718 R21 2.97785 0.00021 0.00050 -0.00037 0.00013 2.97798 R22 2.89650 0.00003 -0.00000 0.00003 0.00002 2.89652 R23 2.91461 -0.00001 -0.00001 -0.00002 -0.00002 2.91459 R24 2.85441 0.00022 0.00029 -0.00011 0.00018 2.85460 R25 2.06214 -0.00003 -0.00012 0.00018 0.00006 2.06220 R26 2.06120 -0.00000 -0.00001 -0.00000 -0.00001 2.06119 R27 2.06350 -0.00001 -0.00004 0.00005 0.00001 2.06352 R28 2.06182 0.00003 0.00002 0.00001 0.00003 2.06185 R29 2.59050 -0.00005 -0.00007 0.00006 -0.00001 2.59049 R30 2.03717 0.00001 0.00001 -0.00001 0.00000 2.03718 R31 2.78459 -0.00001 0.00002 -0.00006 -0.00003 2.78456 R32 2.70128 -0.00002 -0.00012 0.00019 0.00007 2.70135 R33 2.65363 0.00003 0.00009 -0.00014 -0.00004 2.65358 R34 2.65189 0.00005 0.00015 -0.00021 -0.00006 2.65184 R35 2.61948 -0.00008 -0.00003 -0.00004 -0.00007 2.61941 R36 2.04656 0.00000 -0.00002 0.00005 0.00003 2.04659 R37 2.65203 0.00006 0.00010 -0.00011 -0.00001 2.65201 R38 2.04605 0.00002 -0.00000 0.00003 0.00003 2.04608 R39 2.64965 0.00002 0.00008 -0.00013 -0.00005 2.64960 R40 2.62203 -0.00006 -0.00005 0.00003 -0.00003 2.62200 R41 2.04618 0.00002 0.00001 0.00003 0.00003 2.04621 R42 2.04414 -0.00000 -0.00001 0.00002 0.00000 2.04414 R43 2.64308 -0.00001 -0.00001 0.00001 -0.00000 2.64307 R44 2.63788 0.00002 0.00000 0.00002 0.00002 2.63790 R45 2.61635 0.00005 0.00001 0.00006 0.00006 2.61641 R46 2.04157 -0.00001 0.00002 -0.00003 -0.00001 2.04155 R47 2.61653 0.00002 0.00005 -0.00005 -0.00000 2.61652 R48 2.63102 -0.00001 -0.00008 0.00012 0.00004 2.63106 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 2.04573 0.00000 -0.00001 0.00003 0.00002 2.04575 A1 1.55846 0.00014 0.00016 0.00004 0.00020 1.55866 A2 1.87822 -0.00010 -0.00044 0.00039 -0.00005 1.87817 A3 1.90653 -0.00016 -0.00002 -0.00029 -0.00031 1.90622 A4 2.11052 0.00018 -0.00010 0.00046 0.00037 2.11089 A5 2.26614 -0.00002 0.00012 -0.00017 -0.00006 2.26608 A6 1.79268 0.00030 0.00006 0.00050 0.00056 1.79324 A7 1.79183 0.00024 0.00002 0.00046 0.00049 1.79231 A8 1.96799 0.00008 0.00012 0.00003 0.00015 1.96814 A9 2.00522 -0.00034 -0.00006 -0.00058 -0.00064 2.00458 A10 2.12465 0.00017 0.00003 0.00029 0.00032 2.12497 A11 2.15330 0.00017 0.00003 0.00029 0.00032 2.15361 A12 1.92852 -0.00005 -0.00000 -0.00009 -0.00009 1.92843 A13 2.15019 -0.00003 -0.00011 0.00007 -0.00004 2.15015 A14 2.20444 0.00008 0.00011 0.00003 0.00014 2.20458 A15 1.98731 -0.00010 0.00010 -0.00038 -0.00029 1.98703 A16 1.89635 0.00002 0.00010 -0.00033 -0.00023 1.89612 A17 1.85032 0.00005 -0.00001 0.00034 0.00033 1.85065 A18 1.92658 -0.00000 0.00001 -0.00027 -0.00026 1.92631 A19 1.90732 0.00006 -0.00003 0.00043 0.00040 1.90773 A20 1.89251 -0.00003 -0.00018 0.00027 0.00008 1.89260 A21 1.91642 0.00009 0.00021 0.00017 0.00038 1.91680 A22 1.92539 0.00001 0.00029 -0.00005 0.00025 1.92563 A23 1.86457 -0.00007 -0.00037 0.00001 -0.00036 1.86421 A24 1.90088 0.00003 0.00017 0.00013 0.00029 1.90118 A25 1.92482 -0.00011 -0.00026 -0.00017 -0.00044 1.92438 A26 1.93171 0.00005 -0.00004 -0.00008 -0.00013 1.93159 A27 1.95904 -0.00014 -0.00007 -0.00007 -0.00014 1.95890 A28 1.93507 0.00027 0.00081 0.00004 0.00086 1.93593 A29 1.87869 -0.00004 -0.00011 -0.00028 -0.00039 1.87830 A30 1.91347 -0.00006 0.00024 -0.00028 -0.00003 1.91344 A31 1.89360 0.00005 -0.00038 0.00021 -0.00017 1.89343 A32 1.88158 -0.00009 -0.00057 0.00041 -0.00016 1.88141 A33 1.93400 -0.00004 0.00007 -0.00031 -0.00024 1.93376 A34 1.92052 0.00001 -0.00010 0.00025 0.00015 1.92067 A35 1.93272 0.00002 -0.00001 0.00009 0.00007 1.93279 A36 1.89314 0.00001 0.00003 -0.00001 0.00002 1.89316 A37 1.89513 0.00000 0.00007 -0.00014 -0.00007 1.89506 A38 1.88716 -0.00001 -0.00006 0.00013 0.00007 1.88723 A39 1.97926 -0.00016 -0.00023 0.00002 -0.00021 1.97905 A40 2.13299 -0.00005 -0.00032 0.00036 0.00005 2.13304 A41 2.17076 0.00021 0.00051 -0.00040 0.00012 2.17087 A42 1.93108 -0.00009 -0.00008 -0.00007 -0.00016 1.93093 A43 2.10275 0.00004 0.00009 -0.00004 0.00005 2.10279 A44 2.24913 0.00004 -0.00001 0.00009 0.00008 2.24920 A45 1.98791 0.00003 0.00004 -0.00000 0.00003 1.98794 A46 2.08981 -0.00001 0.00006 -0.00011 -0.00005 2.08976 A47 2.20534 -0.00002 -0.00010 0.00013 0.00003 2.20537 A48 2.11567 -0.00001 -0.00009 0.00014 0.00004 2.11571 A49 2.09753 -0.00000 -0.00000 0.00001 0.00000 2.09753 A50 2.06998 0.00002 0.00010 -0.00014 -0.00005 2.06994 A51 2.11116 -0.00001 -0.00005 0.00008 0.00002 2.11118 A52 2.09816 0.00002 0.00007 -0.00006 0.00001 2.09817 A53 2.07372 -0.00002 -0.00001 -0.00002 -0.00003 2.07369 A54 2.09302 -0.00001 -0.00011 0.00019 0.00008 2.09310 A55 2.09868 -0.00001 -0.00007 0.00012 0.00005 2.09872 A56 2.09145 0.00001 0.00018 -0.00030 -0.00013 2.09133 A57 2.09637 -0.00002 -0.00010 0.00014 0.00004 2.09641 A58 2.09863 0.00000 -0.00012 0.00023 0.00011 2.09874 A59 2.08818 0.00002 0.00022 -0.00037 -0.00015 2.08803 A60 2.09391 -0.00001 -0.00015 0.00027 0.00012 2.09403 A61 2.09131 0.00001 0.00018 -0.00030 -0.00012 2.09119 A62 2.09796 -0.00000 -0.00002 0.00003 0.00001 2.09797 A63 2.11006 -0.00001 -0.00000 -0.00001 -0.00002 2.11004 A64 2.08397 0.00002 0.00010 -0.00014 -0.00003 2.08393 A65 2.08914 -0.00001 -0.00010 0.00015 0.00005 2.08919 A66 2.09946 0.00001 -0.00007 0.00012 0.00005 2.09951 A67 2.14942 -0.00000 0.00012 -0.00020 -0.00009 2.14933 A68 2.03424 -0.00001 -0.00004 0.00008 0.00004 2.03428 A69 2.09353 0.00000 0.00005 -0.00007 -0.00002 2.09351 A70 2.08947 -0.00003 0.00000 -0.00012 -0.00012 2.08936 A71 2.10018 0.00003 -0.00005 0.00019 0.00014 2.10032 A72 2.06662 0.00002 -0.00000 0.00009 0.00008 2.06670 A73 2.07144 -0.00000 0.00005 -0.00009 -0.00004 2.07140 A74 2.14513 -0.00002 -0.00005 0.00001 -0.00004 2.14509 A75 2.05684 0.00002 0.00002 0.00003 0.00005 2.05690 A76 2.10494 -0.00002 0.00003 -0.00016 -0.00013 2.10481 A77 2.12141 0.00000 -0.00005 0.00012 0.00008 2.12148 A78 2.08026 -0.00001 -0.00000 -0.00003 -0.00003 2.08023 A79 2.11832 0.00001 -0.00006 0.00017 0.00011 2.11842 A80 2.08461 -0.00001 0.00006 -0.00014 -0.00008 2.08453 A81 2.08330 -0.00001 0.00004 -0.00006 -0.00002 2.08327 A82 2.04353 -0.00001 -0.00006 0.00008 0.00003 2.04356 A83 2.15636 0.00002 0.00002 -0.00003 -0.00000 2.15635 A84 3.13975 0.00005 0.00047 0.00064 0.00112 3.14087 A85 3.14258 0.00007 0.00039 0.00173 0.00212 3.14470 D1 -0.00290 0.00009 0.00075 0.00208 0.00283 -0.00007 D2 3.11927 0.00003 -0.00085 0.00140 0.00055 3.11982 D3 0.00896 -0.00008 -0.00045 -0.00204 -0.00249 0.00647 D4 -3.11165 -0.00003 -0.00015 -0.00087 -0.00102 -3.11267 D5 1.27434 0.00009 -0.00010 0.00040 0.00030 1.27464 D6 -0.82082 -0.00001 -0.00063 0.00017 -0.00046 -0.82128 D7 -2.92149 -0.00003 -0.00052 0.00029 -0.00023 -2.92172 D8 -0.00233 -0.00003 -0.00016 -0.00049 -0.00065 -0.00297 D9 3.13970 -0.00002 -0.00040 0.00020 -0.00019 3.13951 D10 0.00177 0.00001 -0.00000 0.00032 0.00032 0.00209 D11 -3.13101 -0.00001 0.00040 -0.00074 -0.00034 -3.13136 D12 -3.14031 0.00000 0.00027 -0.00045 -0.00018 -3.14050 D13 0.01009 -0.00002 0.00066 -0.00152 -0.00085 0.00924 D14 -1.64653 -0.00005 -0.00035 -0.00026 -0.00062 -1.64714 D15 2.48189 0.00001 -0.00051 0.00061 0.00010 2.48199 D16 0.45093 0.00001 -0.00034 0.00028 -0.00006 0.45087 D17 1.49560 -0.00003 -0.00065 0.00059 -0.00006 1.49555 D18 -0.65916 0.00002 -0.00080 0.00146 0.00066 -0.65850 D19 -2.69012 0.00002 -0.00063 0.00113 0.00050 -2.68962 D20 0.00222 0.00004 0.00027 0.00052 0.00078 0.00300 D21 3.13752 -0.00000 -0.00004 0.00004 0.00001 3.13752 D22 -0.00121 -0.00003 -0.00027 -0.00033 -0.00060 -0.00182 D23 -3.13639 0.00001 0.00004 0.00015 0.00019 -3.13620 D24 -0.00038 0.00001 0.00015 -0.00001 0.00014 -0.00024 D25 3.13206 0.00003 -0.00026 0.00110 0.00084 3.13290 D26 -0.00403 -0.00008 -0.00084 -0.00152 -0.00236 -0.00639 D27 -3.12570 -0.00001 0.00082 -0.00084 -0.00003 -3.12573 D28 0.01129 0.00002 0.00049 -0.00010 0.00039 0.01168 D29 3.13702 0.00002 0.00034 0.00039 0.00072 3.13774 D30 0.92405 -0.00001 -0.00003 0.00351 0.00349 0.92754 D31 3.03406 0.00007 0.00057 0.00364 0.00420 3.03827 D32 -1.12609 0.00009 0.00046 0.00351 0.00396 -1.12213 D33 3.06231 -0.00006 0.00018 0.00260 0.00278 3.06509 D34 -1.11087 0.00002 0.00078 0.00272 0.00350 -1.10737 D35 1.01216 0.00004 0.00067 0.00259 0.00325 1.01542 D36 -1.14101 -0.00006 -0.00006 0.00303 0.00297 -1.13804 D37 0.96899 0.00003 0.00054 0.00315 0.00369 0.97268 D38 3.09203 0.00004 0.00043 0.00302 0.00345 3.09548 D39 -1.08102 0.00006 0.00133 0.00077 0.00209 -1.07893 D40 1.06553 0.00009 0.00220 0.00039 0.00259 1.06812 D41 3.11960 0.00010 0.00190 0.00074 0.00264 3.12224 D42 3.09766 -0.00008 0.00078 0.00051 0.00129 3.09895 D43 -1.03897 -0.00005 0.00165 0.00013 0.00178 -1.03719 D44 1.01510 -0.00003 0.00136 0.00048 0.00183 1.01694 D45 0.97883 0.00001 0.00103 0.00069 0.00172 0.98055 D46 3.12538 0.00004 0.00189 0.00032 0.00221 3.12759 D47 -1.10373 0.00005 0.00160 0.00066 0.00226 -1.10147 D48 -0.01792 0.00002 0.00243 -0.00062 0.00181 -0.01611 D49 3.13566 0.00003 0.00242 -0.00044 0.00198 3.13764 D50 2.06401 0.00003 0.00231 -0.00051 0.00180 2.06581 D51 -1.06560 0.00004 0.00230 -0.00033 0.00197 -1.06363 D52 -2.11453 0.00003 0.00232 -0.00052 0.00180 -2.11273 D53 1.03905 0.00003 0.00231 -0.00034 0.00197 1.04102 D54 1.02811 0.00011 0.00117 -0.00100 0.00017 1.02828 D55 3.12175 0.00010 0.00120 -0.00105 0.00015 3.12190 D56 -1.07604 0.00011 0.00105 -0.00067 0.00037 -1.07567 D57 -1.13056 -0.00011 -0.00001 -0.00081 -0.00082 -1.13138 D58 0.96308 -0.00012 0.00002 -0.00086 -0.00084 0.96224 D59 3.04847 -0.00010 -0.00013 -0.00048 -0.00062 3.04786 D60 3.10191 0.00000 0.00076 -0.00126 -0.00050 3.10141 D61 -1.08763 -0.00000 0.00078 -0.00131 -0.00053 -1.08815 D62 0.99776 0.00001 0.00063 -0.00093 -0.00030 0.99746 D63 2.32925 0.00004 0.00126 -0.00313 -0.00187 2.32738 D64 -0.83394 -0.00004 -0.00053 -0.00387 -0.00441 -0.83835 D65 -1.78127 0.00001 0.00191 -0.00338 -0.00146 -1.78274 D66 1.33872 -0.00006 0.00012 -0.00412 -0.00400 1.33471 D67 0.27694 -0.00001 0.00127 -0.00305 -0.00178 0.27516 D68 -2.88625 -0.00008 -0.00052 -0.00380 -0.00432 -2.89057 D69 -0.01322 0.00005 0.00009 0.00167 0.00176 -0.01146 D70 -3.13771 0.00005 0.00025 0.00115 0.00140 -3.13631 D71 3.10514 -0.00000 -0.00024 0.00037 0.00013 3.10528 D72 -0.01935 -0.00001 -0.00008 -0.00015 -0.00022 -0.01957 D73 2.85803 0.00002 -0.00088 0.00224 0.00136 2.85938 D74 -0.28683 0.00002 -0.00093 0.00224 0.00132 -0.28551 D75 -0.30158 0.00002 -0.00105 0.00278 0.00174 -0.29984 D76 2.83675 0.00002 -0.00109 0.00279 0.00170 2.83845 D77 3.12675 -0.00000 -0.00005 0.00003 -0.00002 3.12672 D78 -0.03307 0.00000 0.00006 -0.00011 -0.00005 -0.03312 D79 -0.01163 0.00000 -0.00000 0.00002 0.00002 -0.01162 D80 3.11173 0.00000 0.00011 -0.00012 -0.00001 3.11172 D81 -3.12863 -0.00000 0.00001 -0.00000 0.00001 -3.12862 D82 0.00592 -0.00000 -0.00004 0.00005 0.00001 0.00593 D83 0.00979 -0.00000 -0.00003 0.00001 -0.00003 0.00976 D84 -3.13885 -0.00000 -0.00009 0.00006 -0.00003 -3.13888 D85 0.00563 0.00000 0.00005 -0.00003 0.00001 0.00564 D86 3.13765 0.00000 0.00006 -0.00006 -0.00000 3.13764 D87 -3.11799 -0.00000 -0.00006 0.00010 0.00004 -3.11796 D88 0.01403 -0.00000 -0.00005 0.00007 0.00003 0.01405 D89 3.14124 -0.00000 -0.00002 0.00003 0.00000 3.14124 D90 0.00242 -0.00000 -0.00005 0.00002 -0.00003 0.00239 D91 0.00918 -0.00000 -0.00004 0.00005 0.00002 0.00919 D92 -3.12964 -0.00000 -0.00007 0.00005 -0.00002 -3.12966 D93 3.14014 -0.00000 -0.00001 -0.00000 -0.00001 3.14012 D94 0.00033 0.00000 0.00007 -0.00011 -0.00004 0.00028 D95 -0.00424 0.00000 0.00002 0.00000 0.00002 -0.00421 D96 3.13914 0.00000 0.00010 -0.00011 -0.00001 3.13913 D97 -0.00197 0.00000 0.00003 -0.00002 0.00001 -0.00196 D98 -3.13649 0.00000 0.00008 -0.00008 0.00001 -3.13648 D99 3.13784 -0.00000 -0.00005 0.00009 0.00004 3.13788 D100 0.00331 0.00000 0.00000 0.00004 0.00004 0.00335 D101 -3.13214 0.00000 0.00001 0.00003 0.00004 -3.13210 D102 0.00821 0.00001 0.00022 -0.00029 -0.00008 0.00814 D103 -0.00177 -0.00001 0.00002 -0.00014 -0.00012 -0.00189 D104 3.13859 -0.00000 0.00023 -0.00046 -0.00024 3.13835 D105 -0.00898 0.00001 0.00049 -0.00068 -0.00018 -0.00916 D106 3.13251 -0.00001 -0.00009 -0.00002 -0.00011 3.13240 D107 -3.13900 0.00002 0.00049 -0.00050 -0.00002 -3.13902 D108 0.00249 0.00000 -0.00010 0.00015 0.00005 0.00254 D109 -3.14117 0.00000 0.00001 0.00005 0.00006 -3.14111 D110 0.00028 0.00001 0.00003 0.00014 0.00017 0.00045 D111 0.00167 -0.00000 -0.00020 0.00037 0.00017 0.00184 D112 -3.14007 0.00000 -0.00018 0.00047 0.00029 -3.13978 D113 -3.14109 0.00000 0.00003 -0.00005 -0.00002 -3.14111 D114 -0.00043 0.00000 -0.00003 0.00009 0.00006 -0.00037 D115 0.00064 -0.00000 0.00001 -0.00014 -0.00014 0.00050 D116 3.14130 -0.00000 -0.00005 -0.00001 -0.00006 3.14125 D117 0.00001 -0.00000 -0.00008 0.00014 0.00006 0.00007 D118 -3.14094 -0.00000 -0.00017 0.00029 0.00012 -3.14082 D119 -3.14065 -0.00000 -0.00003 0.00000 -0.00002 -3.14067 D120 0.00160 -0.00000 -0.00011 0.00015 0.00004 0.00163 D121 3.13986 -0.00001 -0.00044 0.00049 0.00005 3.13991 D122 -0.00163 0.00000 0.00013 -0.00015 -0.00002 -0.00165 D123 -0.00237 -0.00001 -0.00035 0.00034 -0.00001 -0.00238 D124 3.13932 0.00000 0.00022 -0.00029 -0.00008 3.13925 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.030879 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-2.954517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941676 8.037260 6.735039 2 9 0 -2.012247 10.800599 2.735361 3 9 0 2.404180 9.322354 -0.076170 4 8 0 1.115130 8.456046 4.463750 5 7 0 1.105581 11.276967 5.077432 6 7 0 2.083665 11.092900 6.004264 7 7 0 2.659334 12.742908 4.568863 8 7 0 -0.476903 7.368174 6.510256 9 7 0 3.725563 4.067238 11.977880 10 6 0 2.988722 11.990352 5.655182 11 6 0 1.472213 12.266679 4.234749 12 6 0 -0.103893 10.469888 5.096306 13 6 0 -0.040885 9.215548 4.166893 14 6 0 -1.337794 8.348503 4.389740 15 6 0 -1.383128 7.117076 3.462201 16 6 0 -1.448724 7.904029 5.829189 17 6 0 -2.156788 7.318510 8.093834 18 6 0 -0.848238 7.033750 7.800956 19 6 0 2.958191 4.572481 11.275983 20 6 0 0.134019 6.411386 8.706002 21 6 0 -0.081739 6.364134 10.092739 22 6 0 0.837613 5.761833 10.937363 23 6 0 2.007134 5.194265 10.408612 24 6 0 2.238246 5.243718 9.026568 25 6 0 1.310521 5.847077 8.189640 26 6 0 0.076400 9.646727 2.700699 27 6 0 1.198322 9.286812 1.947051 28 6 0 1.302182 9.689672 0.626491 29 6 0 0.332913 10.449102 -0.006685 30 6 0 -0.789720 10.816632 0.730270 31 6 0 -0.892087 10.413734 2.050841 32 1 0 3.910667 12.110266 6.203492 33 1 0 0.855563 12.604460 3.416632 34 1 0 0.963617 8.009596 5.316600 35 1 0 -2.199584 8.980318 4.168391 36 1 0 -2.702079 7.132392 9.004965 37 1 0 -0.967333 6.815955 10.522262 38 1 0 0.661349 5.735187 12.005327 39 1 0 3.140729 4.808751 8.615711 40 1 0 1.491093 5.878507 7.123569 41 1 0 1.980847 8.695870 2.400463 42 1 0 0.452631 10.743726 -1.041066 43 1 0 -1.582531 11.409259 0.291878 44 1 0 -0.948579 11.101880 4.823674 45 1 0 -0.234061 10.147302 6.127844 46 1 0 -0.514093 6.478110 3.624086 47 1 0 -2.283987 6.532491 3.659941 48 1 0 -1.399717 7.422586 2.414895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949475 0.000000 3 F 8.753411 5.440106 0.000000 4 O 4.668170 4.273728 4.798230 0.000000 5 N 5.442761 3.928495 5.662728 2.886918 0.000000 6 N 5.926637 5.248587 6.341075 3.203786 1.359981 7 N 7.629335 5.381261 5.774220 4.557719 2.195854 8 N 2.563847 5.328101 7.449863 2.811800 4.453752 9 N 9.364857 12.793936 13.215991 9.085051 10.317979 10 C 7.208512 5.911899 6.348881 4.173868 2.094978 11 C 6.604684 4.066819 5.302983 3.834172 1.350579 12 C 4.081193 3.053727 5.861892 2.437561 1.454153 13 C 4.049484 2.906534 4.898299 1.414687 2.528422 14 C 2.858276 3.033913 5.907207 2.456395 3.875423 15 C 3.739957 3.806893 5.632674 3.006199 5.109534 16 C 1.751349 4.275447 7.192341 2.956770 4.297246 17 C 1.725972 6.392110 9.569054 5.017663 5.950724 18 C 2.554544 6.419059 8.824117 4.124885 5.407391 19 C 8.211779 11.680622 12.318263 8.055152 9.316885 20 C 3.998508 7.714934 9.526484 4.810396 6.146896 21 C 4.717282 8.805685 10.878307 6.123243 7.120320 22 C 6.092629 10.039109 11.680297 7.017368 8.051540 23 C 6.787377 10.318197 11.275168 6.839318 8.138400 24 C 6.315583 9.408767 9.976103 5.692077 7.299226 25 C 4.999395 8.082533 9.033120 4.552709 6.261913 26 C 5.289146 2.386435 3.637964 2.367494 3.060352 27 C 6.451805 3.636034 2.355585 2.651578 3.710607 28 C 7.619394 4.082516 1.357591 4.035019 4.729591 29 C 7.873421 3.625210 2.358927 4.956706 5.208707 30 C 6.957950 2.348450 3.617211 4.810374 4.764650 31 C 5.638275 1.368573 4.071936 3.699134 3.727747 32 H 7.989151 6.987422 7.033925 4.918846 3.135428 33 H 6.803688 3.455775 5.036874 4.286394 2.140795 34 H 4.155003 4.827863 5.734154 0.974488 3.279187 35 H 2.833327 2.324240 6.271198 3.368891 4.126144 36 H 2.455353 7.296543 10.645977 6.078304 6.863038 37 H 4.442148 8.809373 11.400697 6.613026 7.337832 38 H 6.786550 10.896732 12.722727 8.030216 8.882814 39 H 7.138337 9.850580 9.821604 5.885966 7.648468 40 H 4.945767 7.467044 8.033060 3.722861 5.786076 41 H 6.591931 4.526240 2.589479 2.250364 3.820251 42 H 8.905845 4.510018 2.599974 5.997948 6.176302 43 H 7.398106 2.554551 4.514920 5.779564 5.490443 44 H 4.125245 2.362882 6.198078 3.374741 2.077166 45 H 3.485993 3.885574 6.791954 2.729445 2.043073 46 H 4.242893 4.660281 5.504356 2.696597 5.269211 47 H 3.486132 4.375550 6.612168 3.987502 6.000709 48 H 4.628077 3.448024 4.927896 3.404454 5.312427 6 7 8 9 10 6 N 0.000000 7 N 2.261481 0.000000 8 N 4.548200 6.518647 0.000000 9 N 9.366956 11.458518 7.645379 0.000000 10 C 1.321516 1.361956 5.840054 10.163424 0.000000 11 C 2.209709 1.321999 5.742155 11.500631 2.096135 12 C 2.449070 3.616662 3.429143 10.149617 3.491192 13 C 3.378476 4.460385 3.015668 10.084778 4.369561 14 C 4.673840 5.943055 2.489733 10.077038 5.795096 15 C 5.855588 7.015425 3.189817 10.388312 6.904423 16 C 4.762071 6.471422 1.302086 8.905089 6.034835 17 C 6.049279 8.065020 2.309156 7.762643 7.365419 18 C 5.319855 7.439353 1.384064 6.867791 6.625293 19 C 8.430403 10.575001 6.505991 1.156196 9.306941 20 C 5.746049 7.973788 2.471835 5.394387 6.970056 21 C 6.615575 8.872172 3.741448 4.829600 7.795766 22 C 7.369423 9.623506 4.889535 3.506363 8.445304 23 C 7.361932 9.566088 5.108180 2.585689 8.351372 24 C 6.585677 8.734202 4.268158 3.508057 7.579348 25 C 5.735180 7.904544 2.885992 4.832289 6.854172 26 C 4.127235 4.443863 4.473329 11.424236 4.764783 27 C 4.528439 4.577450 5.225934 11.586563 4.925941 28 C 5.612504 5.167824 6.570631 12.897232 5.781460 29 C 6.293736 5.622225 7.253858 13.995288 6.440924 30 C 6.012294 5.508294 6.737801 13.872665 6.317357 31 C 4.994589 4.937416 5.416105 12.654912 5.526090 32 H 2.100633 2.153621 6.467790 9.902935 1.079355 33 H 3.238655 2.144853 6.226128 12.426425 3.152555 34 H 3.351739 5.083189 1.977709 8.218466 4.479074 35 H 5.116606 6.158453 3.324300 10.965119 6.179754 36 H 6.898782 8.938772 3.351205 7.716734 8.197929 37 H 6.929153 9.150106 4.079419 5.630057 8.131004 38 H 8.169506 10.411584 5.844490 3.488870 9.212388 39 H 6.886768 8.919617 4.906205 3.492285 7.769378 40 H 5.365993 7.416961 2.543279 5.642508 6.461710 41 H 4.329400 4.641208 4.969277 10.779388 4.739474 42 H 7.240087 6.351186 8.323512 14.992683 7.268120 43 H 6.795029 6.169654 7.498067 14.786608 7.071000 44 H 3.253979 3.971767 4.124027 11.068715 4.121058 45 H 2.506249 4.187998 2.815806 9.320340 3.742535 46 H 5.806021 7.085967 3.020526 9.673307 6.839581 47 H 6.735694 7.989483 3.476812 10.553686 7.846700 48 H 6.203929 7.030029 4.198396 11.356828 7.114938 11 12 13 14 15 11 C 0.000000 12 C 2.540640 0.000000 13 C 3.406387 1.562417 0.000000 14 C 4.824133 2.553824 1.575880 0.000000 15 C 5.938705 3.943106 2.588781 1.542335 0.000000 16 C 5.486969 2.988196 2.542699 1.510588 2.495241 17 C 7.248901 4.809442 4.847336 3.930898 4.700122 18 C 6.744321 4.435788 4.314913 3.688446 4.372395 19 C 10.535074 9.074369 9.005093 8.951770 9.293933 20 C 7.487811 5.436721 5.338298 4.954672 5.504287 21 C 8.459956 6.466997 6.576312 6.167625 6.798865 22 C 9.361665 7.561095 7.651089 7.368489 7.914948 23 C 9.403285 7.778768 7.702218 7.573942 7.965156 24 C 8.536411 6.945892 6.677298 6.627815 6.898260 25 C 7.541790 5.739309 5.418062 5.264024 5.587246 26 C 3.341519 2.539494 1.532774 2.556988 3.018152 27 C 3.766720 3.607387 2.543307 3.644041 3.696934 28 C 4.437274 4.750267 3.816159 4.788554 4.676580 29 C 4.753036 5.121695 4.368082 5.150954 5.106895 30 C 4.415920 4.433155 3.864531 4.447894 4.637057 31 C 3.713862 3.146309 2.576406 3.151869 3.619532 32 H 3.137908 4.475868 5.304893 6.707227 7.776303 33 H 1.078735 2.880670 3.584863 4.885788 5.926652 34 H 4.421745 2.690937 1.945552 2.504081 3.121314 35 H 4.928150 2.733452 2.171477 1.091269 2.153364 36 H 8.157241 5.759085 5.901562 4.963920 5.697552 37 H 8.671482 6.598314 6.856170 6.331964 7.078701 38 H 10.183308 8.410562 8.605061 8.295972 8.892384 39 H 8.808942 7.413653 7.023853 7.102524 7.235489 40 H 7.011018 5.266360 4.714311 4.645137 4.816722 41 H 4.046478 3.841986 2.734546 3.884748 3.864739 42 H 5.585083 6.168634 5.449928 6.199706 6.066467 43 H 5.060915 5.113836 4.712195 5.120605 5.339808 44 H 2.750241 1.089604 2.193973 2.814404 4.233333 45 H 3.314655 1.088611 2.179636 2.734028 4.196222 46 H 6.150273 4.274341 2.830571 2.182448 1.090736 47 H 6.878980 4.724304 3.533737 2.173888 1.091965 48 H 5.918200 4.260889 2.851426 2.182010 1.091083 16 17 18 19 20 16 C 0.000000 17 C 2.443933 0.000000 18 C 2.237372 1.370827 0.000000 19 C 7.758072 6.620404 5.711617 0.000000 20 C 3.606814 2.538783 1.473525 4.238198 0.000000 21 C 4.734742 3.035174 2.507624 3.721728 1.404216 22 C 5.992477 4.413086 3.781126 2.454806 2.428155 23 C 6.344832 5.216211 4.282141 1.429495 2.808705 24 C 5.558258 4.948846 3.772628 2.455351 2.427752 25 C 4.173274 3.767827 2.493895 3.723563 1.403293 26 C 3.892357 6.284396 5.804758 10.372472 6.821613 27 C 4.897952 7.274195 6.597946 10.599577 7.421875 28 C 6.150128 8.564351 7.946771 11.930620 8.797173 29 C 6.611283 9.034248 8.603430 12.989433 9.604875 30 C 5.909020 8.266064 8.019240 12.815940 9.158154 31 C 4.569942 6.906348 6.670084 11.577915 7.833444 32 H 6.823166 7.959166 7.139333 9.135403 7.280306 33 H 5.764046 7.674096 7.290956 11.432547 8.176321 34 H 2.468457 4.234095 3.226006 7.162844 3.838040 35 H 2.116705 4.262927 4.337140 9.825962 5.712707 36 H 3.500268 1.078027 2.212712 6.614328 2.941545 37 H 4.841547 2.750386 2.732604 4.583777 2.162280 38 H 6.877569 5.074305 4.652080 2.675689 3.408939 39 H 6.197461 5.885145 4.639645 2.676974 3.408357 40 H 3.797457 4.040056 2.695535 4.593542 2.151674 41 H 4.913770 7.171585 6.319153 9.835263 6.956254 42 H 7.673293 10.098890 9.676648 14.002564 10.671270 43 H 6.554872 8.828053 8.721841 13.711683 9.935933 44 H 3.389315 5.144668 5.042217 9.976382 6.184272 45 H 2.568438 3.945132 3.587579 8.232402 4.554059 46 H 2.787339 4.835635 4.226894 8.616246 5.123511 47 H 2.698967 4.504822 4.411422 9.451253 5.596799 48 H 3.448419 5.730125 5.428164 10.277808 6.553846 21 22 23 24 25 21 C 0.000000 22 C 1.386133 0.000000 23 C 2.414903 1.403385 0.000000 24 C 2.788258 2.425150 1.402108 0.000000 25 C 2.414025 2.789424 2.415631 1.387503 0.000000 26 C 8.089664 9.138625 9.108462 8.004791 6.788878 27 C 8.748304 9.663400 9.434041 8.218735 7.128414 28 C 10.128390 11.043452 10.788677 9.550079 8.483327 29 C 10.902168 11.916266 11.785362 10.598395 9.450614 30 C 10.391429 11.505822 11.537058 10.442917 9.205960 31 C 9.040356 10.178522 10.271352 9.229778 7.961827 32 H 8.005222 8.494457 8.314899 7.610271 7.066335 33 H 9.186436 10.167756 10.253044 9.357549 8.285580 34 H 5.158664 6.054856 5.911312 4.799856 3.612643 35 H 6.813779 8.087162 8.424431 7.566928 6.189385 36 H 2.939330 4.259345 5.282353 5.289081 4.291591 37 H 1.083010 2.131036 3.389727 3.871017 3.401245 38 H 2.146100 1.082740 2.157135 3.406046 3.872132 39 H 3.871062 3.406284 2.155957 1.082809 2.146932 40 H 3.394938 3.871133 3.394996 2.140701 1.081713 41 H 8.298335 9.099133 8.740274 7.475887 6.486875 42 H 11.976142 12.978837 12.818273 11.610157 10.484230 43 H 11.124861 12.291333 12.404038 11.353723 10.083763 44 H 7.138676 8.311665 8.650300 7.882780 6.636732 45 H 5.482331 6.596385 6.919575 6.209673 5.012851 46 H 6.484087 7.471558 7.350826 6.187560 4.956985 47 H 6.801407 7.956078 8.108585 7.135280 5.823097 48 H 7.861722 8.966393 8.970594 7.854709 6.570791 26 27 28 29 30 26 C 0.000000 27 C 1.398654 0.000000 28 C 2.409715 1.384544 0.000000 29 C 2.835408 2.432476 1.384604 0.000000 30 C 2.449782 2.788049 2.378417 1.392296 0.000000 31 C 1.395916 2.377085 2.714380 2.394847 1.384455 32 H 5.748059 5.783251 6.615618 7.357043 7.329617 33 H 3.141312 3.644714 4.059599 4.078950 3.622130 34 H 3.210964 3.611126 4.993437 5.889512 5.655799 35 H 2.788964 4.071124 5.030965 5.099228 4.144929 36 H 7.333866 8.346784 9.631854 10.070829 9.257500 37 H 8.383286 9.183106 10.551551 11.213792 10.579228 38 H 10.110311 10.680416 12.063437 12.908032 12.452051 39 H 8.233073 8.264200 9.541032 10.679097 10.664110 40 H 5.980185 6.204724 7.534765 8.548231 8.394132 41 H 2.149695 1.080343 2.143643 3.403509 3.868232 42 H 3.917367 3.406977 2.147909 1.082164 2.164806 43 H 3.414819 3.870080 3.374984 2.163324 1.082563 44 H 2.770392 4.022265 4.967555 5.039912 4.106405 45 H 3.477395 4.502354 5.730127 6.168062 5.467226 46 H 3.352829 3.692373 4.753795 5.446898 5.222348 47 H 4.023685 4.758860 5.659525 5.969268 5.400895 48 H 2.684662 3.231722 3.954533 4.245688 3.837917 31 32 33 34 35 31 C 0.000000 32 H 6.571847 0.000000 33 H 3.117522 4.164670 0.000000 34 H 4.459674 5.127102 4.973362 0.000000 35 H 2.871976 7.160543 4.799320 3.502360 0.000000 36 H 7.899564 8.738186 8.592428 5.273599 5.201901 37 H 9.204055 8.395022 9.344502 5.679107 6.824557 38 H 11.108273 9.212002 10.999559 7.071305 8.951724 39 H 9.527694 7.728112 9.644972 5.086193 8.105527 40 H 7.209743 6.748015 7.706084 2.843397 5.654680 41 H 3.365567 5.463088 4.192367 3.163793 4.547800 42 H 3.387780 8.143037 4.847242 6.939488 6.105923 43 H 2.135822 8.100235 4.139673 6.579393 4.616044 44 H 2.857506 5.151020 2.737233 3.669017 2.548614 45 H 4.138349 4.586689 3.817797 2.581150 3.010745 46 H 4.255246 7.612688 6.281016 2.719132 3.065648 47 H 4.426131 8.715215 6.839941 3.933611 2.501500 48 H 3.055682 8.032932 5.739476 3.788116 2.478117 36 37 38 39 40 36 H 0.000000 37 H 2.326299 0.000000 38 H 4.718792 2.453598 0.000000 39 H 6.299939 4.953784 4.300593 0.000000 40 H 4.763882 4.298114 4.953844 2.468232 0.000000 41 H 8.245830 8.842481 10.137067 7.421882 5.521334 42 H 11.131786 12.294480 13.976315 11.649169 9.560859 43 H 9.770510 11.231102 13.207383 11.625923 9.311733 44 H 6.026175 7.130456 9.108753 8.408653 6.206862 45 H 4.843411 5.562955 7.403602 6.788138 4.710651 46 H 5.845445 6.921300 8.495810 6.407870 4.077582 47 H 5.394809 6.993238 8.885728 7.547085 5.164847 48 H 6.723792 8.141520 9.953476 8.117752 5.736948 41 42 43 44 45 41 H 0.000000 42 H 4.286406 0.000000 43 H 4.950381 2.522213 0.000000 44 H 4.499152 6.040434 4.586235 0.000000 45 H 4.572291 7.226377 6.121225 1.767092 0.000000 46 H 3.555340 6.394816 6.046603 4.796566 4.450864 47 H 4.945231 6.879174 5.968145 4.900705 4.833178 48 H 3.612434 5.138563 4.520419 4.420741 4.750665 46 47 48 46 H 0.000000 47 H 1.771093 0.000000 48 H 1.771584 1.767580 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): 0.2263204 0.0706872 0.0648583 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 3101.2474281566 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.005102 0.001117 -0.001225 Rot= 1.000000 -0.000029 -0.000037 0.000122 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3158 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2986 2764. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544560 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000057107 0.000062304 0.000055439 2 9 -0.000003643 0.000016012 -0.000011642 3 9 -0.000042573 0.000017186 0.000028338 4 8 -0.000038447 -0.000023977 0.000065423 5 7 -0.000023379 -0.000053131 -0.000002363 6 7 0.000011153 0.000051184 -0.000085181 7 7 -0.000030006 -0.000063878 0.000029475 8 7 0.000072615 0.000006111 -0.000019324 9 7 0.000023210 0.000026482 0.000037472 10 6 0.000115584 0.000040616 0.000084848 11 6 -0.000019728 0.000063026 -0.000041156 12 6 -0.000010519 0.000083368 0.000028851 13 6 0.000044979 -0.000053591 0.000047986 14 6 -0.000038264 -0.000051189 -0.000003135 15 6 0.000016179 0.000011395 -0.000023439 16 6 -0.000059255 -0.000027660 -0.000014363 17 6 -0.000030340 -0.000059568 0.000017669 18 6 -0.000026903 0.000058766 -0.000016034 19 6 -0.000061124 -0.000040441 -0.000094585 20 6 -0.000028112 0.000024274 -0.000004627 21 6 -0.000011292 -0.000015026 0.000073270 22 6 -0.000070680 0.000043519 0.000031389 23 6 0.000036400 0.000014962 0.000013032 24 6 0.000028611 -0.000001093 -0.000046562 25 6 0.000080326 -0.000029538 -0.000017137 26 6 0.000042777 0.000021443 -0.000011564 27 6 -0.000023751 0.000003711 0.000009733 28 6 0.000079207 -0.000027287 -0.000061462 29 6 -0.000053270 0.000024804 0.000041425 30 6 0.000008412 0.000007948 -0.000017790 31 6 -0.000005438 -0.000039744 -0.000044833 32 1 0.000000002 -0.000000350 0.000006830 33 1 -0.000003290 -0.000016977 0.000017776 34 1 -0.000025690 0.000022298 -0.000069722 35 1 0.000010791 -0.000050399 0.000013466 36 1 -0.000015009 -0.000006156 -0.000001382 37 1 0.000006720 -0.000021979 0.000014773 38 1 -0.000021725 0.000007444 0.000005574 39 1 0.000007904 -0.000000964 -0.000021939 40 1 0.000010949 -0.000010943 0.000007508 41 1 -0.000006947 0.000001043 0.000000468 42 1 0.000003297 0.000001889 -0.000006977 43 1 0.000003479 -0.000000371 -0.000002650 44 1 0.000002145 -0.000042378 0.000027130 45 1 -0.000027452 0.000006327 -0.000025670 46 1 -0.000002492 -0.000001039 0.000005600 47 1 0.000016305 0.000019993 -0.000001737 48 1 0.000001178 0.000001577 -0.000018201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115584 RMS 0.000036455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093247 RMS 0.000025442 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= -2.57D-06 DEPred=-2.95D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.0426D-01 5.0905D-02 Trust test= 8.70D-01 RLast= 1.70D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00231 0.00263 0.00434 0.00687 0.00838 Eigenvalues --- 0.00989 0.01050 0.01261 0.01503 0.01558 Eigenvalues --- 0.01666 0.01729 0.01761 0.01832 0.01905 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 0.02408 0.02421 Eigenvalues --- 0.02488 0.02798 0.02913 0.04299 0.04420 Eigenvalues --- 0.04997 0.05343 0.05409 0.05492 0.05570 Eigenvalues --- 0.05928 0.06778 0.07902 0.09709 0.12821 Eigenvalues --- 0.15630 0.15873 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16076 0.16291 0.17841 Eigenvalues --- 0.18383 0.19155 0.20558 0.21993 0.22104 Eigenvalues --- 0.22317 0.22748 0.23094 0.23562 0.23671 Eigenvalues --- 0.23994 0.24097 0.24615 0.24898 0.24989 Eigenvalues --- 0.24999 0.25000 0.25032 0.25169 0.25376 Eigenvalues --- 0.26046 0.26896 0.28307 0.28592 0.29271 Eigenvalues --- 0.29336 0.31254 0.32378 0.34567 0.34666 Eigenvalues --- 0.34748 0.34776 0.34964 0.35081 0.35294 Eigenvalues --- 0.35583 0.35629 0.35646 0.35676 0.35720 Eigenvalues --- 0.35777 0.35860 0.36078 0.36137 0.36233 Eigenvalues --- 0.36598 0.37513 0.41041 0.41461 0.42086 Eigenvalues --- 0.42160 0.42796 0.43226 0.45166 0.45835 Eigenvalues --- 0.46182 0.46402 0.46505 0.46835 0.46962 Eigenvalues --- 0.47838 0.48190 0.48239 0.49137 0.50843 Eigenvalues --- 0.51016 0.51371 0.53104 0.53709 0.58737 Eigenvalues --- 0.62595 0.64275 1.30418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.34129787D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31093 -0.18142 -0.02730 -0.02362 -0.01803 RFO-DIIS coefs: -0.04956 -0.01099 Iteration 1 RMS(Cart)= 0.00248274 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30957 0.00001 -0.00022 0.00010 -0.00012 3.30945 R2 3.26161 -0.00002 0.00003 -0.00004 -0.00001 3.26160 R3 2.58623 0.00000 0.00003 0.00001 0.00004 2.58627 R4 2.56548 -0.00005 0.00010 -0.00025 -0.00015 2.56532 R5 2.67337 -0.00005 0.00003 -0.00023 -0.00020 2.67317 R6 1.84152 -0.00007 0.00006 -0.00019 -0.00013 1.84138 R7 2.56999 0.00003 -0.00005 0.00008 0.00002 2.57002 R8 2.55222 0.00002 -0.00003 0.00009 0.00006 2.55228 R9 2.74795 0.00006 -0.00007 0.00004 -0.00003 2.74792 R10 2.49730 0.00001 0.00003 0.00001 0.00004 2.49735 R11 2.57372 -0.00000 -0.00005 -0.00001 -0.00005 2.57367 R12 2.49822 0.00004 -0.00000 0.00001 0.00001 2.49822 R13 2.46059 0.00002 0.00006 -0.00000 0.00006 2.46064 R14 2.61550 0.00002 -0.00002 0.00005 0.00003 2.61553 R15 2.18489 0.00003 -0.00003 0.00000 -0.00002 2.18487 R16 2.03968 0.00000 0.00000 0.00002 0.00002 2.03971 R17 2.03851 -0.00002 0.00003 -0.00003 0.00000 2.03851 R18 2.95254 0.00007 -0.00011 0.00028 0.00016 2.95270 R19 2.05905 -0.00003 0.00006 -0.00008 -0.00002 2.05903 R20 2.05718 -0.00002 0.00005 -0.00006 -0.00000 2.05717 R21 2.97798 0.00002 -0.00006 0.00011 0.00006 2.97804 R22 2.89652 0.00008 -0.00010 0.00028 0.00018 2.89670 R23 2.91459 -0.00001 0.00002 -0.00003 -0.00001 2.91458 R24 2.85460 0.00001 0.00001 0.00007 0.00008 2.85468 R25 2.06220 -0.00004 0.00005 -0.00010 -0.00005 2.06215 R26 2.06119 -0.00000 0.00000 -0.00001 -0.00001 2.06119 R27 2.06352 -0.00002 0.00003 -0.00006 -0.00003 2.06348 R28 2.06185 0.00002 -0.00001 0.00006 0.00004 2.06189 R29 2.59049 0.00001 0.00002 0.00000 0.00002 2.59051 R30 2.03718 0.00001 -0.00001 0.00002 0.00001 2.03719 R31 2.78456 -0.00000 -0.00000 -0.00001 -0.00001 2.78455 R32 2.70135 -0.00005 0.00007 -0.00011 -0.00004 2.70132 R33 2.65358 0.00006 -0.00005 0.00011 0.00006 2.65365 R34 2.65184 0.00008 -0.00009 0.00017 0.00007 2.65191 R35 2.61941 -0.00006 0.00001 -0.00012 -0.00011 2.61930 R36 2.04659 -0.00001 0.00001 -0.00001 -0.00000 2.04659 R37 2.65201 0.00008 -0.00007 0.00016 0.00010 2.65211 R38 2.04608 0.00001 -0.00000 0.00003 0.00003 2.04611 R39 2.64960 0.00004 -0.00006 0.00007 0.00001 2.64961 R40 2.62200 -0.00005 0.00004 -0.00011 -0.00006 2.62194 R41 2.04621 0.00001 -0.00001 0.00005 0.00004 2.04625 R42 2.04414 -0.00001 0.00000 -0.00001 -0.00001 2.04413 R43 2.64307 -0.00000 -0.00001 -0.00000 -0.00002 2.64306 R44 2.63790 0.00004 0.00000 0.00008 0.00008 2.63798 R45 2.61641 0.00003 -0.00002 0.00008 0.00006 2.61647 R46 2.04155 -0.00001 -0.00000 -0.00001 -0.00001 2.04154 R47 2.61652 0.00002 -0.00006 0.00006 0.00000 2.61653 R48 2.63106 -0.00004 0.00008 -0.00010 -0.00002 2.63104 R49 2.04499 0.00001 -0.00002 0.00002 0.00000 2.04500 R50 2.61624 -0.00000 -0.00003 -0.00001 -0.00004 2.61620 R51 2.04575 -0.00000 0.00001 -0.00000 0.00001 2.04575 A1 1.55866 0.00003 0.00003 0.00011 0.00014 1.55879 A2 1.87817 -0.00005 0.00009 -0.00028 -0.00019 1.87798 A3 1.90622 -0.00005 0.00007 -0.00026 -0.00019 1.90602 A4 2.11089 0.00003 0.00016 0.00008 0.00024 2.11113 A5 2.26608 0.00002 -0.00023 0.00018 -0.00005 2.26603 A6 1.79324 0.00009 -0.00013 0.00047 0.00034 1.79358 A7 1.79231 0.00007 -0.00010 0.00038 0.00028 1.79260 A8 1.96814 -0.00003 0.00007 -0.00008 -0.00001 1.96813 A9 2.00458 -0.00009 0.00013 -0.00051 -0.00037 2.00420 A10 2.12497 0.00004 -0.00008 0.00024 0.00016 2.12513 A11 2.15361 0.00005 -0.00005 0.00027 0.00022 2.15383 A12 1.92843 -0.00002 0.00002 -0.00007 -0.00005 1.92838 A13 2.15015 -0.00001 0.00011 -0.00012 -0.00001 2.15014 A14 2.20458 0.00003 -0.00013 0.00019 0.00007 2.20464 A15 1.98703 0.00002 0.00002 0.00007 0.00009 1.98712 A16 1.89612 0.00001 -0.00021 0.00030 0.00009 1.89620 A17 1.85065 0.00001 0.00002 0.00010 0.00012 1.85077 A18 1.92631 -0.00001 0.00001 -0.00011 -0.00010 1.92622 A19 1.90773 -0.00002 0.00002 -0.00009 -0.00007 1.90766 A20 1.89260 -0.00001 0.00014 -0.00028 -0.00014 1.89246 A21 1.91680 0.00000 -0.00007 0.00013 0.00006 1.91686 A22 1.92563 -0.00004 0.00031 -0.00050 -0.00019 1.92545 A23 1.86421 0.00002 -0.00014 0.00003 -0.00012 1.86410 A24 1.90118 0.00002 0.00001 0.00023 0.00024 1.90141 A25 1.92438 0.00000 -0.00001 0.00008 0.00007 1.92446 A26 1.93159 -0.00000 -0.00010 0.00002 -0.00008 1.93151 A27 1.95890 -0.00004 0.00011 -0.00031 -0.00019 1.95871 A28 1.93593 -0.00004 0.00028 -0.00012 0.00016 1.93609 A29 1.87830 0.00004 -0.00025 0.00026 0.00001 1.87831 A30 1.91344 0.00007 -0.00016 0.00033 0.00017 1.91361 A31 1.89343 -0.00001 -0.00002 -0.00008 -0.00010 1.89333 A32 1.88141 -0.00001 0.00003 -0.00007 -0.00004 1.88137 A33 1.93376 -0.00000 -0.00004 -0.00006 -0.00011 1.93365 A34 1.92067 -0.00001 0.00006 -0.00006 0.00000 1.92068 A35 1.93279 0.00001 0.00002 0.00006 0.00008 1.93287 A36 1.89316 0.00001 -0.00003 0.00003 -0.00000 1.89316 A37 1.89506 0.00000 -0.00005 0.00003 -0.00002 1.89504 A38 1.88723 0.00000 0.00003 0.00001 0.00004 1.88727 A39 1.97905 -0.00001 -0.00002 -0.00005 -0.00007 1.97897 A40 2.13304 0.00004 0.00019 0.00006 0.00025 2.13329 A41 2.17087 -0.00003 -0.00018 0.00002 -0.00017 2.17071 A42 1.93093 -0.00003 0.00002 -0.00017 -0.00015 1.93078 A43 2.10279 0.00001 -0.00008 0.00008 -0.00001 2.10279 A44 2.24920 0.00003 0.00006 0.00012 0.00017 2.24938 A45 1.98794 0.00004 -0.00010 0.00018 0.00008 1.98802 A46 2.08976 -0.00002 0.00002 -0.00011 -0.00009 2.08967 A47 2.20537 -0.00002 0.00008 -0.00008 -0.00000 2.20536 A48 2.11571 -0.00001 0.00004 -0.00001 0.00002 2.11574 A49 2.09753 -0.00002 0.00004 -0.00008 -0.00003 2.09750 A50 2.06994 0.00002 -0.00008 0.00009 0.00001 2.06995 A51 2.11118 -0.00002 0.00005 -0.00006 -0.00001 2.11117 A52 2.09817 0.00003 -0.00002 0.00014 0.00012 2.09830 A53 2.07369 -0.00001 -0.00002 -0.00008 -0.00011 2.07358 A54 2.09310 -0.00002 0.00006 -0.00006 0.00000 2.09310 A55 2.09872 -0.00001 0.00003 -0.00007 -0.00003 2.09869 A56 2.09133 0.00003 -0.00009 0.00013 0.00004 2.09136 A57 2.09641 -0.00001 0.00005 -0.00005 0.00001 2.09642 A58 2.09874 -0.00004 0.00008 -0.00010 -0.00003 2.09872 A59 2.08803 0.00005 -0.00013 0.00015 0.00002 2.08805 A60 2.09403 -0.00003 0.00009 -0.00010 -0.00001 2.09402 A61 2.09119 0.00003 -0.00009 0.00013 0.00004 2.09123 A62 2.09797 -0.00000 0.00000 -0.00003 -0.00002 2.09794 A63 2.11004 -0.00000 0.00001 -0.00001 -0.00000 2.11004 A64 2.08393 0.00002 -0.00002 0.00006 0.00004 2.08398 A65 2.08919 -0.00001 0.00001 -0.00005 -0.00004 2.08915 A66 2.09951 0.00001 -0.00003 0.00002 -0.00001 2.09950 A67 2.14933 0.00003 -0.00002 0.00008 0.00006 2.14939 A68 2.03428 -0.00003 0.00005 -0.00010 -0.00004 2.03424 A69 2.09351 0.00001 -0.00007 0.00009 0.00002 2.09353 A70 2.08936 -0.00001 0.00001 -0.00010 -0.00009 2.08926 A71 2.10032 -0.00000 0.00007 0.00001 0.00008 2.10039 A72 2.06670 0.00001 -0.00004 0.00008 0.00004 2.06674 A73 2.07140 0.00001 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-0.82032 D7 -2.92172 0.00003 0.00120 0.00002 0.00123 -2.92049 D8 -0.00297 0.00001 -0.00017 0.00012 -0.00006 -0.00303 D9 3.13951 0.00001 0.00035 0.00032 0.00067 3.14018 D10 0.00209 0.00000 0.00011 0.00005 0.00016 0.00225 D11 -3.13136 -0.00000 -0.00012 -0.00006 -0.00018 -3.13154 D12 -3.14050 -0.00001 -0.00048 -0.00018 -0.00065 -3.14115 D13 0.00924 -0.00001 -0.00071 -0.00028 -0.00099 0.00825 D14 -1.64714 0.00001 0.00039 0.00014 0.00052 -1.64662 D15 2.48199 -0.00000 0.00051 0.00000 0.00052 2.48251 D16 0.45087 0.00000 0.00044 0.00013 0.00057 0.45144 D17 1.49555 0.00002 0.00103 0.00038 0.00142 1.49696 D18 -0.65850 0.00001 0.00116 0.00025 0.00141 -0.65709 D19 -2.68962 0.00001 0.00109 0.00038 0.00146 -2.68816 D20 0.00300 -0.00001 0.00019 -0.00025 -0.00006 0.00294 D21 3.13752 -0.00000 0.00005 -0.00006 -0.00000 3.13752 D22 -0.00182 0.00001 -0.00013 0.00028 0.00016 -0.00166 D23 -3.13620 0.00000 0.00001 0.00008 0.00010 -3.13611 D24 -0.00024 -0.00001 0.00000 -0.00019 -0.00018 -0.00042 D25 3.13290 -0.00001 0.00024 -0.00008 0.00017 3.13306 D26 -0.00639 0.00003 -0.00049 0.00147 0.00098 -0.00541 D27 -3.12573 0.00001 0.00009 0.00022 0.00031 -3.12542 D28 0.01168 0.00000 0.00004 0.00016 0.00020 0.01188 D29 3.13774 -0.00001 0.00016 -0.00056 -0.00040 3.13734 D30 0.92754 0.00001 -0.00009 0.00064 0.00056 0.92810 D31 3.03827 -0.00002 0.00026 0.00025 0.00051 3.03878 D32 -1.12213 -0.00001 0.00014 0.00048 0.00062 -1.12151 D33 3.06509 0.00004 -0.00034 0.00100 0.00066 3.06575 D34 -1.10737 0.00000 0.00001 0.00061 0.00062 -1.10675 D35 1.01542 0.00001 -0.00011 0.00084 0.00073 1.01614 D36 -1.13804 0.00001 -0.00015 0.00054 0.00039 -1.13765 D37 0.97268 -0.00003 0.00020 0.00015 0.00035 0.97303 D38 3.09548 -0.00002 0.00008 0.00038 0.00045 3.09593 D39 -1.07893 -0.00002 0.00028 0.00006 0.00034 -1.07859 D40 1.06812 0.00001 0.00036 0.00017 0.00054 1.06865 D41 3.12224 -0.00000 0.00041 0.00017 0.00058 3.12282 D42 3.09895 -0.00001 0.00017 0.00006 0.00023 3.09919 D43 -1.03719 0.00002 0.00025 0.00018 0.00043 -1.03676 D44 1.01694 0.00001 0.00029 0.00018 0.00047 1.01741 D45 0.98055 -0.00002 0.00024 -0.00020 0.00004 0.98058 D46 3.12759 0.00001 0.00032 -0.00008 0.00023 3.12783 D47 -1.10147 -0.00001 0.00036 -0.00009 0.00027 -1.10119 D48 -0.01611 -0.00002 0.00035 -0.00014 0.00021 -0.01590 D49 3.13764 -0.00003 0.00055 -0.00077 -0.00022 3.13742 D50 2.06581 -0.00000 0.00018 0.00008 0.00025 2.06606 D51 -1.06363 -0.00001 0.00038 -0.00055 -0.00017 -1.06380 D52 -2.11273 0.00003 0.00012 0.00043 0.00055 -2.11218 D53 1.04102 0.00002 0.00032 -0.00020 0.00012 1.04114 D54 1.02828 -0.00001 -0.00021 0.00087 0.00066 1.02894 D55 3.12190 -0.00001 -0.00023 0.00082 0.00059 3.12249 D56 -1.07567 -0.00001 -0.00013 0.00084 0.00070 -1.07497 D57 -1.13138 0.00002 -0.00053 0.00100 0.00047 -1.13091 D58 0.96224 0.00001 -0.00056 0.00096 0.00040 0.96264 D59 3.04786 0.00001 -0.00046 0.00097 0.00051 3.04837 D60 3.10141 0.00001 -0.00047 0.00095 0.00048 3.10189 D61 -1.08815 0.00000 -0.00049 0.00091 0.00042 -1.08774 D62 0.99746 0.00000 -0.00039 0.00092 0.00053 0.99799 D63 2.32738 0.00000 -0.00146 -0.00130 -0.00276 2.32463 D64 -0.83835 0.00002 -0.00209 0.00006 -0.00203 -0.84038 D65 -1.78274 -0.00003 -0.00124 -0.00154 -0.00277 -1.78551 D66 1.33471 -0.00001 -0.00186 -0.00019 -0.00205 1.33267 D67 0.27516 -0.00002 -0.00133 -0.00150 -0.00283 0.27233 D68 -2.89057 0.00001 -0.00196 -0.00014 -0.00210 -2.89268 D69 -0.01146 -0.00004 0.00042 -0.00170 -0.00128 -0.01274 D70 -3.13631 -0.00002 0.00029 -0.00093 -0.00064 -3.13694 D71 3.10528 -0.00001 0.00016 -0.00043 -0.00027 3.10500 D72 -0.01957 0.00001 0.00004 0.00033 0.00037 -0.01920 D73 2.85938 0.00003 0.00119 0.00188 0.00307 2.86246 D74 -0.28551 0.00003 0.00120 0.00173 0.00294 -0.28257 D75 -0.29984 0.00002 0.00132 0.00108 0.00239 -0.29745 D76 2.83845 0.00001 0.00133 0.00093 0.00226 2.84071 D77 3.12672 -0.00000 0.00007 -0.00008 -0.00001 3.12672 D78 -0.03312 0.00000 0.00004 0.00013 0.00017 -0.03295 D79 -0.01162 0.00000 0.00006 0.00007 0.00013 -0.01149 D80 3.11172 0.00001 0.00002 0.00027 0.00030 3.11202 D81 -3.12862 0.00000 -0.00005 0.00005 -0.00000 -3.12862 D82 0.00593 -0.00000 -0.00004 0.00002 -0.00002 0.00591 D83 0.00976 -0.00000 -0.00003 -0.00010 -0.00013 0.00963 D84 -3.13888 -0.00000 -0.00002 -0.00013 -0.00015 -3.13903 D85 0.00564 -0.00000 -0.00004 -0.00004 -0.00008 0.00555 D86 3.13764 0.00000 -0.00004 0.00013 0.00009 3.13774 D87 -3.11796 -0.00001 -0.00001 -0.00025 -0.00025 -3.11821 D88 0.01405 -0.00000 -0.00001 -0.00007 -0.00008 0.01397 D89 3.14124 0.00001 -0.00002 0.00024 0.00022 3.14146 D90 0.00239 0.00000 -0.00000 0.00004 0.00004 0.00243 D91 0.00919 0.00000 -0.00002 0.00006 0.00004 0.00924 D92 -3.12966 -0.00000 -0.00000 -0.00013 -0.00013 -3.12979 D93 3.14012 -0.00001 0.00004 -0.00027 -0.00022 3.13990 D94 0.00028 -0.00000 -0.00001 -0.00012 -0.00013 0.00015 D95 -0.00421 -0.00000 0.00003 -0.00007 -0.00005 -0.00426 D96 3.13913 0.00000 -0.00003 0.00007 0.00004 3.13917 D97 -0.00196 0.00000 -0.00001 0.00010 0.00009 -0.00187 D98 -3.13648 0.00000 -0.00002 0.00013 0.00011 -3.13637 D99 3.13788 -0.00000 0.00004 -0.00004 0.00000 3.13788 D100 0.00335 -0.00000 0.00003 -0.00001 0.00002 0.00337 D101 -3.13210 -0.00000 0.00005 -0.00023 -0.00018 -3.13228 D102 0.00814 -0.00000 0.00001 -0.00027 -0.00026 0.00788 D103 -0.00189 0.00001 -0.00014 0.00036 0.00022 -0.00167 D104 3.13835 0.00001 -0.00018 0.00032 0.00014 3.13849 D105 -0.00916 0.00001 -0.00013 0.00056 0.00043 -0.00873 D106 3.13240 0.00000 -0.00003 0.00010 0.00007 3.13247 D107 -3.13902 0.00000 0.00007 -0.00005 0.00002 -3.13900 D108 0.00254 -0.00001 0.00017 -0.00052 -0.00034 0.00220 D109 -3.14111 -0.00000 0.00004 -0.00008 -0.00004 -3.14115 D110 0.00045 -0.00000 0.00004 -0.00000 0.00004 0.00049 D111 0.00184 -0.00000 0.00008 -0.00004 0.00004 0.00188 D112 -3.13978 -0.00000 0.00008 0.00003 0.00012 -3.13966 D113 -3.14111 -0.00000 0.00003 -0.00015 -0.00012 -3.14123 D114 -0.00037 0.00000 0.00002 -0.00001 0.00001 -0.00036 D115 0.00050 -0.00000 0.00003 -0.00023 -0.00020 0.00031 D116 3.14125 -0.00000 0.00002 -0.00009 -0.00007 3.14118 D117 0.00007 0.00000 -0.00000 0.00009 0.00008 0.00015 D118 -3.14082 0.00000 0.00000 0.00011 0.00011 -3.14071 D119 -3.14067 -0.00000 0.00001 -0.00006 -0.00005 -3.14071 D120 0.00163 -0.00000 0.00002 -0.00003 -0.00001 0.00162 D121 3.13991 -0.00000 0.00000 -0.00016 -0.00016 3.13975 D122 -0.00165 0.00001 -0.00010 0.00030 0.00019 -0.00146 D123 -0.00238 -0.00000 -0.00001 -0.00019 -0.00019 -0.00257 D124 3.13925 0.00001 -0.00011 0.00027 0.00016 3.13941 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012769 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-6.698761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939842 8.042001 6.737245 2 9 0 -2.012147 10.800371 2.734782 3 9 0 2.403774 9.320504 -0.076562 4 8 0 1.115856 8.457279 4.464162 5 7 0 1.105523 11.279060 5.076036 6 7 0 2.084721 11.095917 6.001893 7 7 0 2.657276 12.746852 4.566746 8 7 0 -0.476523 7.368352 6.511197 9 7 0 3.723123 4.063498 11.978712 10 6 0 2.988620 11.994469 5.652555 11 6 0 1.470341 12.269574 4.233457 12 6 0 -0.103412 10.471232 5.096032 13 6 0 -0.040285 9.216352 4.167211 14 6 0 -1.336821 8.348824 4.390558 15 6 0 -1.381299 7.116900 3.463648 16 6 0 -1.447930 7.905273 5.830323 17 6 0 -2.155984 7.320958 8.095414 18 6 0 -0.847835 7.034731 7.802127 19 6 0 2.956459 4.567484 11.275160 20 6 0 0.133890 6.410902 8.706735 21 6 0 -0.082905 6.360913 10.093248 22 6 0 0.835947 5.757252 10.937349 23 6 0 2.006011 5.190920 10.408338 24 6 0 2.238135 5.243057 9.026558 25 6 0 1.310890 5.847761 8.190127 26 6 0 0.076716 9.646710 2.700656 27 6 0 1.198457 9.286300 1.946993 28 6 0 1.301994 9.688208 0.626083 29 6 0 0.332545 10.447180 -0.007373 30 6 0 -0.790016 10.815049 0.729502 31 6 0 -0.892090 10.412995 2.050334 32 1 0 3.910892 12.115211 6.200156 33 1 0 0.852699 12.606877 3.415890 34 1 0 0.964039 8.010473 5.316691 35 1 0 -2.198877 8.980013 4.168576 36 1 0 -2.701351 7.135551 9.006651 37 1 0 -0.968985 6.811487 10.523078 38 1 0 0.658822 5.728430 12.005131 39 1 0 3.140998 4.809025 8.615491 40 1 0 1.492218 5.881155 7.124250 41 1 0 1.981097 8.695783 2.400740 42 1 0 0.452083 10.741081 -1.041982 43 1 0 -1.583012 11.407259 0.290874 44 1 0 -0.948710 11.102469 4.823591 45 1 0 -0.232906 10.149069 6.127784 46 1 0 -0.512205 6.478273 3.626525 47 1 0 -2.282122 6.532208 3.661149 48 1 0 -1.397224 7.421770 2.416121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948630 0.000000 3 F 8.753101 5.440038 0.000000 4 O 4.667767 4.273784 4.798132 0.000000 5 N 5.440877 3.928165 5.663096 2.887376 0.000000 6 N 5.925654 5.248399 6.340466 3.204017 1.359994 7 N 7.627216 5.380371 5.776195 4.559269 2.195843 8 N 2.563756 5.328997 7.450207 2.812789 4.456029 9 N 9.364644 12.795664 13.217656 9.086892 10.322941 10 C 7.207303 5.911594 6.349403 4.175073 2.095290 11 C 6.602351 4.065994 5.305146 3.835684 1.350611 12 C 4.079225 3.054030 5.862243 2.437597 1.454136 13 C 4.048654 2.906752 4.898356 1.414579 2.528558 14 C 2.858454 3.034426 5.906892 2.456177 3.875720 15 C 3.741832 3.807515 5.631673 3.005566 5.109565 16 C 1.751286 4.275781 7.192343 2.957043 4.297850 17 C 1.725966 6.392447 9.569263 5.018182 5.951525 18 C 2.554419 6.419786 8.824481 4.125740 5.409391 19 C 8.211656 11.682207 12.319020 8.056550 9.322035 20 C 3.998399 7.716030 9.527038 4.811583 6.150204 21 C 4.717086 8.807825 10.879696 6.125225 7.125514 22 C 6.092416 10.041255 11.681656 7.019305 8.057173 23 C 6.787271 10.319641 11.275851 6.840665 8.143081 24 C 6.315575 9.409308 9.975962 5.692644 7.302244 25 C 4.999427 8.082803 9.032856 4.553069 6.264084 26 C 5.288550 2.386513 3.637933 2.367385 3.060300 27 C 6.451381 3.636069 2.355575 2.651460 3.710881 28 C 7.619020 4.082529 1.357511 4.034933 4.729851 29 C 7.872946 3.625154 2.358850 4.956603 5.208701 30 C 6.957336 2.348396 3.617140 4.810313 4.764528 31 C 5.637556 1.368596 4.071848 3.699086 3.727653 32 H 7.988245 6.987132 7.034130 4.919996 3.135744 33 H 6.800946 3.454666 5.040168 4.288040 2.140818 34 H 4.154426 4.827781 5.733777 0.974417 3.280487 35 H 2.833189 2.324722 6.270688 3.368690 4.126519 36 H 2.455348 7.296729 10.646177 6.078835 6.863723 37 H 4.441956 8.812317 11.402764 6.615561 7.343913 38 H 6.786281 10.899450 12.724589 8.032540 8.889397 39 H 7.138385 9.850576 9.820831 5.885956 7.650637 40 H 4.945925 7.466370 8.031921 3.722113 5.786371 41 H 6.591537 4.526243 2.589586 2.250164 3.820623 42 H 8.905423 4.509977 2.599841 5.997830 6.176289 43 H 7.397409 2.554439 4.514866 5.779498 5.490212 44 H 4.122274 2.363321 6.198875 3.374707 2.077206 45 H 3.484061 3.886175 6.792092 2.729276 2.043147 46 H 4.244437 4.661068 5.504005 2.696050 5.269315 47 H 3.489189 4.375871 6.610802 3.987102 6.000887 48 H 4.629954 3.448857 4.926078 3.403281 5.312022 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.551275 6.521491 0.000000 9 N 9.373454 11.466207 7.645444 0.000000 10 C 1.321539 1.361929 5.843410 10.171531 0.000000 11 C 2.209593 1.322003 5.744594 11.506680 2.096353 12 C 2.449234 3.616627 3.430709 10.152473 3.491509 13 C 3.378532 4.461042 3.016567 10.086362 4.370177 14 C 4.674385 5.943611 2.489689 10.077061 5.795930 15 C 5.855643 7.015930 3.188950 10.386757 6.904939 16 C 4.763326 6.472266 1.302116 8.905151 6.036232 17 C 6.051176 8.065935 2.309239 7.762407 7.367240 18 C 5.322965 7.441896 1.384079 6.867733 6.628578 19 C 8.437280 10.582739 6.505810 1.156185 9.315300 20 C 5.750763 7.978173 2.471781 5.394325 6.975221 21 C 6.622541 8.878684 3.741785 4.828969 7.803267 22 C 7.376958 9.631009 4.889688 3.505571 8.453752 23 C 7.368306 9.572902 5.108022 2.585659 8.358904 24 C 6.590000 8.739139 4.267703 3.508812 7.584767 25 C 5.738495 7.908167 2.885454 4.832789 6.858285 26 C 4.126797 4.444375 4.474059 11.425886 4.764962 27 C 4.527957 4.578939 5.226475 11.588227 4.926465 28 C 5.611920 5.169228 6.571105 12.898892 5.781779 29 C 6.293033 5.622761 7.254346 13.996916 6.440779 30 C 6.011748 5.508188 6.738397 13.874314 6.317086 31 C 4.994258 4.937329 5.416811 12.656579 5.526026 32 H 2.100754 2.153729 6.471385 9.912469 1.079366 33 H 3.238563 2.144892 6.228154 12.431837 3.152756 34 H 3.353415 5.085544 1.978480 8.220321 4.481513 35 H 5.117354 6.158720 3.324429 10.965420 6.180555 36 H 6.900692 8.939482 3.351321 7.716509 8.199684 37 H 6.937043 9.157303 4.080172 5.629049 8.139283 38 H 8.178139 10.420251 5.844798 3.487498 9.222061 39 H 6.889965 8.923867 4.905574 3.493700 7.773854 40 H 5.366981 7.418623 2.542346 5.643281 6.463568 41 H 4.328936 4.643270 4.969691 10.781014 4.740331 42 H 7.239309 6.351679 8.323949 14.994275 7.267863 43 H 6.794479 6.169087 7.498634 14.788220 7.070520 44 H 3.254250 3.971536 4.124876 11.071083 4.121336 45 H 2.506744 4.187896 2.817577 9.322966 3.742937 46 H 5.805948 7.086939 3.019080 9.670997 6.840248 47 H 6.736159 7.989966 3.475931 10.551747 7.847465 48 H 6.203310 7.029983 4.197641 11.355136 7.114753 11 12 13 14 15 11 C 0.000000 12 C 2.540624 0.000000 13 C 3.407132 1.562503 0.000000 14 C 4.824637 2.554135 1.575910 0.000000 15 C 5.939234 3.943249 2.588632 1.542328 0.000000 16 C 5.487569 2.988487 2.542898 1.510631 2.495420 17 C 7.249397 4.809737 4.847626 3.931094 4.700536 18 C 6.746327 4.436964 4.315578 3.688462 4.371925 19 C 10.541172 9.077371 9.006407 8.951454 9.291683 20 C 7.491352 5.438728 5.339303 4.954585 5.503107 21 C 8.465341 6.470495 6.578241 6.168044 6.797715 22 C 9.367762 7.564720 7.652968 7.368694 7.913345 23 C 9.408690 7.781514 7.703447 7.573676 7.963164 24 C 8.540215 6.947352 6.677689 6.627111 6.896199 25 C 7.544557 5.740223 5.418203 5.263308 5.585534 26 C 3.342317 2.539706 1.532867 2.557022 3.017930 27 C 3.768523 3.607683 2.543373 3.643831 3.696171 28 C 4.439024 4.750656 3.816274 4.788378 4.675838 29 C 4.753982 5.122049 4.368192 5.150891 5.106468 30 C 4.416170 4.433533 3.864683 4.447987 4.636968 31 C 3.714026 3.146693 2.576567 3.152021 3.619534 32 H 3.138156 4.476203 5.305474 6.708115 7.776816 33 H 1.078735 2.880626 3.585745 4.886204 5.927299 34 H 4.423763 2.691371 1.945280 2.503231 3.119752 35 H 4.928344 2.734022 2.171491 1.091245 2.153264 36 H 8.157487 5.759253 5.901795 4.964101 5.698049 37 H 8.677577 6.602709 6.858782 6.332970 7.078052 38 H 10.190389 8.414916 8.607400 8.296432 8.890830 39 H 8.812100 7.414402 7.023694 7.101485 7.233183 40 H 7.012065 5.265786 4.713404 4.643913 4.814994 41 H 4.048667 3.842135 2.734484 3.884371 3.863723 42 H 5.586000 6.169004 5.450039 6.199642 6.066027 43 H 5.060683 5.114187 4.712332 5.120746 5.339884 44 H 2.749945 1.089592 2.193971 2.814375 4.233360 45 H 3.314524 1.088609 2.179658 2.734496 4.196483 46 H 6.151262 4.274375 2.830569 2.182360 1.090733 47 H 6.879380 4.724571 3.533632 2.173873 1.091949 48 H 5.918348 4.260879 2.850986 2.182081 1.091106 16 17 18 19 20 16 C 0.000000 17 C 2.444055 0.000000 18 C 2.237402 1.370838 0.000000 19 C 7.757946 6.620383 5.711560 0.000000 20 C 3.606805 2.538787 1.473520 4.238147 0.000000 21 C 4.735068 3.034911 2.507665 3.721697 1.404250 22 C 5.992646 4.412870 3.781097 2.454839 2.428124 23 C 6.344734 5.216213 4.282104 1.429476 2.808674 24 C 5.557913 4.949039 3.772604 2.455320 2.427756 25 C 4.172903 3.768089 2.493900 3.723497 1.403332 26 C 3.892552 6.284703 5.805362 10.373696 6.822514 27 C 4.898046 7.274471 6.598444 10.600589 7.422622 28 C 6.150207 8.564601 7.947220 11.931551 8.797848 29 C 6.611360 9.034446 8.603859 12.990431 9.605555 30 C 5.909147 8.266269 8.019736 12.817138 9.158949 31 C 4.570114 6.906600 6.670663 11.579237 7.834351 32 H 6.824758 7.961398 7.143043 9.145205 7.286139 33 H 5.764326 7.674051 7.292441 11.437908 8.179231 34 H 2.468295 4.234535 3.226818 7.164304 3.839293 35 H 2.116693 4.263140 4.337295 9.826058 5.712881 36 H 3.500371 1.078032 2.212818 6.614522 2.941709 37 H 4.842283 2.749923 2.732781 4.583697 2.162384 38 H 6.877885 5.073969 4.652062 2.675778 3.408921 39 H 6.196948 5.885431 4.639624 2.676983 3.408377 40 H 3.796810 4.040492 2.695571 4.593450 2.151731 41 H 4.913774 7.171813 6.319567 9.836133 6.956898 42 H 7.673358 10.099073 9.677038 14.003470 10.671887 43 H 6.554971 8.828194 8.722293 13.712908 9.936702 44 H 3.388922 5.144139 5.042652 9.978933 6.185598 45 H 2.568927 3.945632 3.588964 8.235387 4.556250 46 H 2.787227 4.835607 4.225866 8.613034 5.121572 47 H 2.699351 4.505635 4.411055 9.448599 5.595513 48 H 3.448641 5.730642 5.427770 10.275411 6.552708 21 22 23 24 25 21 C 0.000000 22 C 1.386074 0.000000 23 C 2.414898 1.403436 0.000000 24 C 2.788306 2.425211 1.402111 0.000000 25 C 2.414095 2.789443 2.415594 1.387468 0.000000 26 C 8.091499 9.140428 9.109588 8.005057 6.788924 27 C 8.749928 9.664994 9.434969 8.218820 7.128318 28 C 10.129958 11.044991 10.789521 9.550064 8.483152 29 C 10.903794 11.917877 11.786255 10.598400 9.450440 30 C 10.393222 11.507615 11.538130 10.443081 9.205904 31 C 9.042268 10.180427 10.272550 9.230075 7.961880 32 H 8.013646 8.504112 8.323652 7.616638 7.071133 33 H 9.191002 10.173003 10.257723 9.360816 8.287878 34 H 5.160681 6.056832 5.912736 4.800524 3.613068 35 H 6.814599 8.087808 8.424544 7.566499 6.188888 36 H 2.938880 4.259082 5.282572 5.289655 4.292224 37 H 1.083009 2.130918 3.389690 3.871067 3.401361 38 H 2.146040 1.082756 2.157216 3.406129 3.872168 39 H 3.871132 3.406379 2.156001 1.082830 2.146905 40 H 3.395015 3.871146 3.394944 2.140640 1.081706 41 H 8.299783 9.100551 8.741071 7.475885 6.486710 42 H 11.977705 12.980381 12.819080 11.610071 10.483986 43 H 11.126655 12.293143 12.405121 11.353886 10.083694 44 H 7.141516 8.314709 8.652525 7.883757 6.637116 45 H 5.486121 6.600183 6.922365 6.211110 5.013762 46 H 6.482019 7.468971 7.347903 6.184698 4.954561 47 H 6.799838 7.953993 8.106275 7.133180 5.821498 48 H 7.860733 8.964876 8.968514 7.852421 6.568906 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409747 1.384577 0.000000 29 C 2.835423 2.432487 1.384606 0.000000 30 C 2.449834 2.788078 2.378438 1.392285 0.000000 31 C 1.395957 2.377080 2.714371 2.394799 1.384436 32 H 5.748122 5.783549 6.615662 7.356651 7.329189 33 H 3.142658 3.647388 4.062451 4.080880 3.622960 34 H 3.210647 3.610755 4.993077 5.889142 5.655498 35 H 2.788834 4.070764 5.030595 5.098944 4.144812 36 H 7.334108 8.347035 9.632069 10.070951 9.257597 37 H 8.385837 9.185409 10.553832 11.216178 10.581808 38 H 10.112616 10.682499 12.065498 12.910202 12.454421 39 H 8.232756 8.263674 9.540388 10.678482 10.663676 40 H 5.979233 6.203652 7.533658 8.547132 8.393134 41 H 2.149623 1.080335 2.143711 3.403546 3.868254 42 H 3.917383 3.406968 2.147866 1.082165 2.164818 43 H 3.414861 3.870111 3.375019 2.163345 1.082566 44 H 2.770845 4.022886 4.968387 5.040758 4.107232 45 H 3.477562 4.502465 5.730360 6.168368 5.467664 46 H 3.353066 3.692182 4.753699 5.447113 5.222791 47 H 4.023279 4.757917 5.658431 5.968378 5.400338 48 H 2.683992 3.230187 3.953069 4.244824 3.837671 31 32 33 34 35 31 C 0.000000 32 H 6.571697 0.000000 33 H 3.118036 4.164903 0.000000 34 H 4.459419 5.129651 4.975175 0.000000 35 H 2.871946 7.161428 4.799249 3.501745 0.000000 36 H 7.899710 8.740434 8.592048 5.274124 5.202067 37 H 9.206745 8.404185 9.349716 5.681603 6.826041 38 H 11.110736 9.223050 11.005711 7.073620 8.952699 39 H 9.527411 7.733494 9.647727 5.086304 8.104718 40 H 7.208822 6.750362 7.706896 2.842575 5.653592 41 H 3.365532 5.463713 4.195291 3.163357 4.547330 42 H 3.387752 8.142491 4.849156 6.939095 6.105642 43 H 2.135798 8.099616 4.139746 6.579093 4.615992 44 H 2.858240 5.151340 2.736775 3.669086 2.548878 45 H 4.138814 4.587157 3.817555 2.581500 3.011682 46 H 4.255670 7.613306 6.282286 2.717277 3.065515 47 H 4.425767 8.716071 6.840237 3.932385 2.501232 48 H 3.055550 8.032646 5.739950 3.786218 2.478279 36 37 38 39 40 36 H 0.000000 37 H 2.325007 0.000000 38 H 4.718223 2.453415 0.000000 39 H 6.300695 4.953857 4.300717 0.000000 40 H 4.764762 4.298263 4.953875 2.468144 0.000000 41 H 8.246072 8.844542 10.138931 7.421279 5.520206 42 H 11.131892 12.296818 13.978432 11.648447 9.559712 43 H 9.770514 11.233706 13.209796 11.625497 9.310740 44 H 6.025461 7.134219 9.112571 8.409021 6.205906 45 H 4.843799 5.567752 7.408132 6.788812 4.709998 46 H 5.845522 6.919690 8.493209 6.404846 4.075333 47 H 5.395755 6.992024 8.883538 7.544871 5.163582 48 H 6.724415 8.141166 9.952077 8.115052 5.734880 41 42 43 44 45 41 H 0.000000 42 H 4.286428 0.000000 43 H 4.950405 2.522282 0.000000 44 H 4.499568 6.041338 4.587021 0.000000 45 H 4.572167 7.226703 6.121711 1.766993 0.000000 46 H 3.554780 6.395025 6.047156 4.796529 4.450735 47 H 4.944160 6.878221 5.967715 4.900667 4.833762 48 H 3.610595 5.137726 4.520543 4.420930 4.750814 46 47 48 46 H 0.000000 47 H 1.771076 0.000000 48 H 1.771588 1.767614 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): 0.2263298 0.0706497 0.0648490 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 3101.0833263674 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.005680 0.000327 0.000560 Rot= 1.000000 0.000013 -0.000065 0.000134 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3539 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2794 375. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544597 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 -0.000031102 -0.000044072 -0.000001019 2 9 0.000004135 -0.000003648 -0.000001615 3 9 0.000002050 0.000000631 0.000005799 4 8 -0.000000478 -0.000038191 0.000095258 5 7 0.000080023 0.000033110 0.000009525 6 7 -0.000004129 -0.000038057 0.000028751 7 7 -0.000006044 0.000034311 -0.000034525 8 7 0.000047856 -0.000007184 -0.000036535 9 7 0.000046305 -0.000086490 -0.000018481 10 6 -0.000062444 -0.000021945 -0.000003785 11 6 0.000028685 0.000030702 -0.000024769 12 6 -0.000022874 0.000005125 0.000019395 13 6 0.000023572 -0.000001762 -0.000013486 14 6 -0.000075331 0.000003716 -0.000009565 15 6 0.000027832 -0.000001584 -0.000004617 16 6 0.000018943 0.000045305 0.000017176 17 6 0.000008789 0.000058821 0.000004564 18 6 -0.000014885 -0.000025632 -0.000037216 19 6 -0.000087525 0.000167642 0.000050672 20 6 -0.000019956 0.000002848 -0.000014105 21 6 -0.000009395 0.000005193 0.000036032 22 6 -0.000025131 -0.000000655 0.000059380 23 6 0.000034495 -0.000067037 -0.000062967 24 6 0.000027879 -0.000017393 -0.000024356 25 6 0.000048342 -0.000001448 -0.000017157 26 6 -0.000014874 0.000026713 -0.000012780 27 6 -0.000020105 0.000020202 0.000001482 28 6 0.000038260 -0.000008405 -0.000012473 29 6 -0.000049109 0.000009144 0.000025023 30 6 0.000009354 0.000002349 -0.000021055 31 6 0.000010715 -0.000015092 0.000001906 32 1 -0.000012685 -0.000004288 -0.000002650 33 1 -0.000000458 -0.000006057 0.000020391 34 1 0.000010160 -0.000008966 -0.000017073 35 1 -0.000002097 -0.000030107 0.000013793 36 1 -0.000003750 0.000012964 -0.000001343 37 1 0.000009778 -0.000017208 0.000005646 38 1 -0.000012980 0.000002472 -0.000004847 39 1 -0.000003494 0.000001484 -0.000012444 40 1 0.000003449 -0.000003538 0.000008634 41 1 0.000001969 -0.000003457 -0.000008212 42 1 -0.000000178 0.000004884 -0.000006629 43 1 0.000007635 -0.000000089 -0.000003505 44 1 0.000009331 -0.000021627 0.000016664 45 1 -0.000018361 -0.000001795 -0.000017460 46 1 -0.000005768 -0.000009838 -0.000003110 47 1 0.000006955 0.000014509 0.000002019 48 1 -0.000003358 0.000003443 0.000005671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167642 RMS 0.000030563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130933 RMS 0.000020962 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= -3.76D-07 DEPred=-6.70D-07 R= 5.61D-01 Trust test= 5.61D-01 RLast= 1.03D-02 DXMaxT set to 3.59D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00235 0.00282 0.00690 0.00841 Eigenvalues --- 0.00969 0.01026 0.01261 0.01519 0.01553 Eigenvalues --- 0.01676 0.01738 0.01761 0.01908 0.02050 Eigenvalues --- 0.02054 0.02092 0.02117 0.02122 0.02144 Eigenvalues --- 0.02155 0.02158 0.02161 0.02188 0.02192 Eigenvalues --- 0.02195 0.02212 0.02228 0.02235 0.02257 Eigenvalues --- 0.02268 0.02284 0.02328 0.02414 0.02482 Eigenvalues --- 0.02543 0.02882 0.04205 0.04311 0.04753 Eigenvalues --- 0.05057 0.05395 0.05492 0.05568 0.05742 Eigenvalues --- 0.05975 0.06953 0.07868 0.09688 0.12839 Eigenvalues --- 0.15574 0.15858 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16031 0.16114 0.16300 0.17708 Eigenvalues --- 0.18368 0.19327 0.20820 0.21995 0.22118 Eigenvalues --- 0.22334 0.22867 0.23117 0.23573 0.23669 Eigenvalues --- 0.24104 0.24265 0.24671 0.24836 0.24991 Eigenvalues --- 0.24999 0.25009 0.25100 0.25278 0.25507 Eigenvalues --- 0.26049 0.26826 0.28307 0.28653 0.29286 Eigenvalues --- 0.29855 0.32082 0.32394 0.34566 0.34677 Eigenvalues --- 0.34750 0.34782 0.35004 0.35093 0.35426 Eigenvalues --- 0.35597 0.35615 0.35646 0.35676 0.35723 Eigenvalues --- 0.35786 0.35933 0.36125 0.36236 0.36396 Eigenvalues --- 0.36984 0.37800 0.41183 0.41536 0.41903 Eigenvalues --- 0.42160 0.42820 0.43387 0.45170 0.45978 Eigenvalues --- 0.46045 0.46401 0.46611 0.46838 0.46923 Eigenvalues --- 0.47832 0.48122 0.48251 0.49307 0.50798 Eigenvalues --- 0.51202 0.51433 0.53169 0.53724 0.58844 Eigenvalues --- 0.63343 0.64331 1.30836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.12561231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16206 0.22519 -0.21894 -0.08552 -0.01715 RFO-DIIS coefs: -0.00754 -0.04163 -0.01648 Iteration 1 RMS(Cart)= 0.00171107 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30945 0.00001 -0.00025 0.00010 -0.00015 3.30930 R2 3.26160 -0.00002 0.00003 -0.00005 -0.00002 3.26158 R3 2.58627 -0.00001 0.00004 -0.00001 0.00004 2.58631 R4 2.56532 -0.00000 0.00006 -0.00012 -0.00007 2.56526 R5 2.67317 0.00005 -0.00002 -0.00004 -0.00006 2.67311 R6 1.84138 -0.00001 0.00002 -0.00010 -0.00008 1.84130 R7 2.57002 -0.00003 -0.00003 -0.00001 -0.00004 2.56998 R8 2.55228 0.00003 -0.00002 0.00008 0.00006 2.55234 R9 2.74792 0.00004 -0.00010 0.00009 -0.00001 2.74791 R10 2.49735 -0.00002 0.00005 -0.00002 0.00003 2.49737 R11 2.57367 0.00003 -0.00007 0.00004 -0.00002 2.57365 R12 2.49822 -0.00003 0.00002 -0.00005 -0.00003 2.49819 R13 2.46064 0.00000 0.00007 -0.00001 0.00006 2.46070 R14 2.61553 -0.00001 -0.00002 0.00002 -0.00000 2.61553 R15 2.18487 0.00006 -0.00004 0.00003 -0.00000 2.18487 R16 2.03971 -0.00001 0.00002 -0.00002 -0.00000 2.03970 R17 2.03851 -0.00002 0.00004 -0.00005 -0.00001 2.03850 R18 2.95270 0.00001 -0.00009 0.00015 0.00005 2.95276 R19 2.05903 -0.00002 0.00005 -0.00007 -0.00002 2.05901 R20 2.05717 -0.00001 0.00006 -0.00006 0.00000 2.05718 R21 2.97804 0.00000 -0.00010 0.00010 -0.00000 2.97804 R22 2.89670 0.00004 -0.00005 0.00019 0.00014 2.89684 R23 2.91458 -0.00001 0.00001 -0.00003 -0.00002 2.91456 R24 2.85468 -0.00005 0.00001 -0.00006 -0.00005 2.85463 R25 2.06215 -0.00002 0.00006 -0.00009 -0.00003 2.06212 R26 2.06119 -0.00000 0.00000 -0.00001 -0.00000 2.06118 R27 2.06348 -0.00001 0.00003 -0.00005 -0.00002 2.06346 R28 2.06189 -0.00000 -0.00000 0.00002 0.00001 2.06191 R29 2.59051 0.00002 0.00003 0.00002 0.00004 2.59055 R30 2.03719 -0.00000 -0.00001 0.00001 -0.00000 2.03718 R31 2.78455 0.00002 -0.00001 0.00003 0.00002 2.78457 R32 2.70132 -0.00004 0.00008 -0.00012 -0.00004 2.70128 R33 2.65365 0.00005 -0.00004 0.00011 0.00007 2.65371 R34 2.65191 0.00005 -0.00009 0.00015 0.00006 2.65197 R35 2.61930 -0.00001 -0.00001 -0.00007 -0.00008 2.61922 R36 2.04659 -0.00001 0.00001 -0.00003 -0.00001 2.04658 R37 2.65211 0.00004 -0.00005 0.00012 0.00007 2.65218 R38 2.04611 -0.00000 0.00001 0.00001 0.00002 2.04613 R39 2.64961 0.00003 -0.00006 0.00007 0.00001 2.64961 R40 2.62194 -0.00001 0.00003 -0.00006 -0.00003 2.62191 R41 2.04625 0.00000 0.00000 0.00002 0.00002 2.04628 R42 2.04413 -0.00001 -0.00000 -0.00002 -0.00002 2.04411 R43 2.64306 0.00000 -0.00001 -0.00000 -0.00001 2.64304 R44 2.63798 -0.00001 0.00002 0.00002 0.00004 2.63802 R45 2.61647 0.00001 -0.00001 0.00004 0.00004 2.61651 R46 2.04154 -0.00000 -0.00001 -0.00000 -0.00001 2.04153 R47 2.61653 0.00002 -0.00006 0.00006 0.00000 2.61653 R48 2.63104 -0.00003 0.00008 -0.00009 -0.00001 2.63102 R49 2.04500 0.00001 -0.00002 0.00003 0.00000 2.04500 R50 2.61620 0.00001 -0.00004 0.00001 -0.00003 2.61618 R51 2.04575 -0.00000 0.00001 -0.00001 -0.00000 2.04575 A1 1.55879 -0.00002 0.00006 -0.00002 0.00004 1.55883 A2 1.87798 0.00003 0.00008 -0.00003 0.00004 1.87803 A3 1.90602 0.00003 -0.00001 -0.00001 -0.00002 1.90600 A4 2.11113 -0.00004 0.00026 -0.00012 0.00014 2.11126 A5 2.26603 0.00000 -0.00025 0.00013 -0.00012 2.26591 A6 1.79358 -0.00005 0.00002 0.00003 0.00005 1.79362 A7 1.79260 -0.00004 0.00002 0.00004 0.00006 1.79265 A8 1.96813 -0.00004 0.00005 -0.00012 -0.00006 1.96807 A9 2.00420 0.00005 -0.00003 -0.00003 -0.00006 2.00414 A10 2.12513 -0.00003 -0.00000 -0.00001 -0.00001 2.12512 A11 2.15383 -0.00002 0.00003 0.00004 0.00007 2.15390 A12 1.92838 -0.00000 -0.00000 -0.00002 -0.00003 1.92835 A13 2.15014 -0.00001 0.00010 -0.00009 0.00001 2.15015 A14 2.20464 0.00001 -0.00010 0.00012 0.00002 2.20466 A15 1.98712 0.00000 -0.00001 0.00009 0.00008 1.98720 A16 1.89620 0.00000 -0.00022 0.00025 0.00003 1.89623 A17 1.85077 0.00001 0.00009 0.00005 0.00014 1.85091 A18 1.92622 0.00000 -0.00002 -0.00002 -0.00004 1.92617 A19 1.90766 -0.00001 0.00006 -0.00016 -0.00010 1.90755 A20 1.89246 -0.00001 0.00012 -0.00022 -0.00010 1.89236 A21 1.91686 -0.00001 -0.00005 -0.00001 -0.00006 1.91679 A22 1.92545 -0.00003 0.00023 -0.00039 -0.00016 1.92529 A23 1.86410 0.00004 -0.00012 0.00025 0.00013 1.86422 A24 1.90141 0.00000 0.00005 0.00001 0.00006 1.90147 A25 1.92446 -0.00001 0.00001 0.00005 0.00006 1.92451 A26 1.93151 0.00000 -0.00012 0.00010 -0.00003 1.93149 A27 1.95871 0.00001 0.00007 -0.00015 -0.00009 1.95862 A28 1.93609 -0.00008 0.00026 -0.00045 -0.00019 1.93590 A29 1.87831 0.00004 -0.00026 0.00042 0.00016 1.87847 A30 1.91361 0.00005 -0.00015 0.00022 0.00007 1.91368 A31 1.89333 -0.00002 -0.00001 0.00001 0.00000 1.89333 A32 1.88137 0.00001 0.00008 -0.00002 0.00005 1.88143 A33 1.93365 0.00002 -0.00008 0.00008 -0.00000 1.93365 A34 1.92068 -0.00002 0.00008 -0.00012 -0.00005 1.92063 A35 1.93287 -0.00001 0.00004 -0.00001 0.00004 1.93291 A36 1.89316 -0.00000 -0.00003 0.00001 -0.00002 1.89315 A37 1.89504 -0.00000 -0.00005 0.00006 0.00000 1.89504 A38 1.88727 0.00001 0.00005 -0.00002 0.00003 1.88730 A39 1.97897 0.00004 -0.00002 0.00006 0.00004 1.97902 A40 2.13329 0.00002 0.00027 -0.00000 0.00027 2.13356 A41 2.17071 -0.00006 -0.00025 -0.00005 -0.00030 2.17041 A42 1.93078 0.00001 -0.00002 -0.00003 -0.00004 1.93073 A43 2.10279 -0.00002 -0.00009 -0.00000 -0.00009 2.10270 A44 2.24938 0.00000 0.00010 0.00004 0.00013 2.24951 A45 1.98802 0.00001 -0.00007 0.00010 0.00003 1.98805 A46 2.08967 0.00000 -0.00001 -0.00004 -0.00005 2.08962 A47 2.20536 -0.00001 0.00008 -0.00006 0.00002 2.20538 A48 2.11574 -0.00001 0.00005 -0.00003 0.00002 2.11576 A49 2.09750 0.00000 0.00003 -0.00003 -0.00000 2.09750 A50 2.06995 0.00000 -0.00008 0.00006 -0.00002 2.06993 A51 2.11117 0.00000 0.00005 -0.00003 0.00002 2.11119 A52 2.09830 0.00001 0.00000 0.00010 0.00010 2.09840 A53 2.07358 -0.00001 -0.00005 -0.00007 -0.00012 2.07346 A54 2.09310 -0.00002 0.00007 -0.00009 -0.00002 2.09308 A55 2.09869 -0.00000 0.00003 -0.00006 -0.00002 2.09866 A56 2.09136 0.00002 -0.00010 0.00014 0.00004 2.09140 A57 2.09642 -0.00004 0.00006 -0.00012 -0.00006 2.09635 A58 2.09872 0.00001 0.00008 -0.00004 0.00004 2.09876 A59 2.08805 0.00003 -0.00014 0.00016 0.00002 2.08807 A60 2.09402 -0.00002 0.00010 -0.00011 -0.00001 2.09401 A61 2.09123 0.00002 -0.00010 0.00014 0.00004 2.09127 A62 2.09794 -0.00000 0.00000 -0.00003 -0.00003 2.09791 A63 2.11004 -0.00000 0.00001 -0.00001 0.00001 2.11004 A64 2.08398 0.00001 -0.00002 0.00005 0.00003 2.08400 A65 2.08915 -0.00001 0.00001 -0.00004 -0.00003 2.08912 A66 2.09950 0.00003 -0.00001 0.00005 0.00004 2.09954 A67 2.14939 -0.00001 -0.00004 0.00003 -0.00000 2.14939 A68 2.03424 -0.00001 0.00004 -0.00008 -0.00003 2.03420 A69 2.09353 0.00001 -0.00007 0.00008 0.00001 2.09354 A70 2.08926 0.00000 -0.00001 -0.00003 -0.00004 2.08922 A71 2.10039 -0.00001 0.00009 -0.00005 0.00003 2.10043 A72 2.06674 0.00000 -0.00002 0.00004 0.00002 2.06676 A73 2.07138 0.00001 -0.00006 0.00006 -0.00000 2.07138 A74 2.14506 -0.00001 0.00008 -0.00010 -0.00001 2.14505 A75 2.05694 0.00001 -0.00004 0.00006 0.00002 2.05696 A76 2.10473 -0.00000 0.00001 -0.00005 -0.00004 2.10469 A77 2.12152 -0.00001 0.00003 -0.00001 0.00002 2.12153 A78 2.08020 -0.00000 -0.00001 -0.00002 -0.00003 2.08017 A79 2.11847 -0.00001 0.00004 -0.00002 0.00002 2.11850 A80 2.08451 0.00001 -0.00003 0.00003 0.00000 2.08452 A81 2.08331 -0.00001 -0.00003 0.00002 -0.00001 2.08330 A82 2.04348 -0.00000 0.00004 -0.00008 -0.00003 2.04344 A83 2.15640 0.00001 -0.00001 0.00005 0.00004 2.15645 A84 3.13884 0.00013 -0.00010 0.00319 0.00309 3.14193 A85 3.14213 0.00010 0.00027 0.00155 0.00182 3.14394 D1 -0.00151 0.00002 0.00055 -0.00045 0.00010 -0.00141 D2 3.11903 0.00002 0.00009 0.00028 0.00037 3.11940 D3 0.00795 -0.00003 -0.00049 0.00030 -0.00020 0.00776 D4 -3.11210 -0.00001 -0.00031 0.00012 -0.00020 -3.11229 D5 1.27581 -0.00000 0.00159 -0.00027 0.00131 1.27713 D6 -0.82032 0.00002 0.00141 -0.00003 0.00138 -0.81894 D7 -2.92049 0.00001 0.00150 -0.00008 0.00142 -2.91907 D8 -0.00303 0.00000 -0.00023 0.00019 -0.00004 -0.00307 D9 3.14018 0.00000 0.00045 0.00021 0.00067 3.14085 D10 0.00225 -0.00000 0.00017 -0.00009 0.00008 0.00232 D11 -3.13154 0.00000 -0.00020 0.00011 -0.00009 -3.13163 D12 -3.14115 -0.00000 -0.00059 -0.00012 -0.00071 3.14132 D13 0.00825 0.00000 -0.00097 0.00009 -0.00088 0.00737 D14 -1.64662 0.00001 0.00043 0.00024 0.00067 -1.64595 D15 2.48251 0.00000 0.00064 0.00002 0.00065 2.48316 D16 0.45144 0.00000 0.00055 0.00013 0.00068 0.45213 D17 1.49696 0.00001 0.00127 0.00027 0.00154 1.49850 D18 -0.65709 0.00000 0.00147 0.00005 0.00152 -0.65557 D19 -2.68816 0.00000 0.00139 0.00016 0.00155 -2.68661 D20 0.00294 -0.00000 0.00022 -0.00023 -0.00001 0.00293 D21 3.13752 0.00000 0.00005 -0.00002 0.00003 3.13755 D22 -0.00166 0.00000 -0.00012 0.00018 0.00006 -0.00160 D23 -3.13611 -0.00000 0.00005 -0.00003 0.00001 -3.13610 D24 -0.00042 0.00000 -0.00003 -0.00004 -0.00008 -0.00050 D25 3.13306 -0.00001 0.00036 -0.00026 0.00010 3.13316 D26 -0.00541 -0.00001 -0.00045 0.00047 0.00002 -0.00538 D27 -3.12542 -0.00001 0.00002 -0.00028 -0.00026 -3.12568 D28 0.01188 -0.00001 0.00005 -0.00023 -0.00018 0.01170 D29 3.13734 0.00000 0.00012 -0.00019 -0.00007 3.13728 D30 0.92810 0.00002 0.00053 -0.00016 0.00036 0.92846 D31 3.03878 -0.00001 0.00081 -0.00065 0.00017 3.03894 D32 -1.12151 -0.00001 0.00070 -0.00049 0.00021 -1.12130 D33 3.06575 0.00003 0.00021 0.00021 0.00042 3.06617 D34 -1.10675 -0.00001 0.00050 -0.00027 0.00022 -1.10653 D35 1.01614 -0.00000 0.00038 -0.00011 0.00027 1.01641 D36 -1.13765 0.00002 0.00038 -0.00017 0.00021 -1.13744 D37 0.97303 -0.00002 0.00067 -0.00065 0.00001 0.97304 D38 3.09593 -0.00002 0.00055 -0.00049 0.00006 3.09599 D39 -1.07859 -0.00002 0.00034 -0.00009 0.00025 -1.07834 D40 1.06865 -0.00001 0.00039 -0.00025 0.00014 1.06880 D41 3.12282 -0.00003 0.00048 -0.00028 0.00020 3.12302 D42 3.09919 0.00000 0.00023 0.00016 0.00039 3.09957 D43 -1.03676 0.00001 0.00028 0.00000 0.00028 -1.03648 D44 1.01741 -0.00000 0.00037 -0.00003 0.00034 1.01774 D45 0.98058 0.00001 0.00026 0.00003 0.00030 0.98088 D46 3.12783 0.00002 0.00032 -0.00013 0.00019 3.12801 D47 -1.10119 0.00001 0.00040 -0.00016 0.00024 -1.10095 D48 -0.01590 -0.00001 -0.00010 -0.00007 -0.00017 -0.01607 D49 3.13742 -0.00001 -0.00004 -0.00037 -0.00041 3.13702 D50 2.06606 -0.00000 -0.00023 0.00009 -0.00014 2.06592 D51 -1.06380 -0.00000 -0.00016 -0.00021 -0.00038 -1.06418 D52 -2.11218 0.00000 -0.00024 0.00020 -0.00004 -2.11222 D53 1.04114 -0.00000 -0.00017 -0.00010 -0.00028 1.04086 D54 1.02894 -0.00003 -0.00017 0.00044 0.00027 1.02921 D55 3.12249 -0.00003 -0.00021 0.00043 0.00022 3.12271 D56 -1.07497 -0.00004 -0.00008 0.00032 0.00025 -1.07472 D57 -1.13091 0.00003 -0.00045 0.00098 0.00052 -1.13039 D58 0.96264 0.00003 -0.00050 0.00097 0.00047 0.96311 D59 3.04837 0.00002 -0.00036 0.00086 0.00050 3.04887 D60 3.10189 0.00001 -0.00046 0.00087 0.00042 3.10231 D61 -1.08774 0.00001 -0.00050 0.00086 0.00036 -1.08737 D62 0.99799 0.00000 -0.00036 0.00076 0.00039 0.99838 D63 2.32463 0.00001 -0.00205 0.00022 -0.00183 2.32279 D64 -0.84038 0.00001 -0.00256 0.00103 -0.00153 -0.84191 D65 -1.78551 -0.00000 -0.00189 -0.00014 -0.00202 -1.78754 D66 1.33267 0.00000 -0.00239 0.00068 -0.00172 1.33095 D67 0.27233 0.00000 -0.00194 -0.00001 -0.00195 0.27038 D68 -2.89268 0.00001 -0.00245 0.00080 -0.00165 -2.89432 D69 -0.01274 0.00003 0.00036 -0.00011 0.00025 -0.01249 D70 -3.13694 0.00001 0.00029 -0.00016 0.00013 -3.13681 D71 3.10500 0.00001 0.00016 0.00009 0.00025 3.10525 D72 -0.01920 -0.00000 0.00008 0.00004 0.00013 -0.01907 D73 2.86246 0.00001 0.00185 0.00102 0.00287 2.86533 D74 -0.28257 0.00001 0.00184 0.00100 0.00284 -0.27973 D75 -0.29745 0.00002 0.00192 0.00107 0.00300 -0.29445 D76 2.84071 0.00002 0.00192 0.00105 0.00297 2.84368 D77 3.12672 0.00000 0.00007 -0.00001 0.00006 3.12678 D78 -0.03295 0.00001 0.00007 0.00018 0.00025 -0.03270 D79 -0.01149 -0.00000 0.00008 0.00001 0.00009 -0.01140 D80 3.11202 0.00000 0.00007 0.00021 0.00028 3.11230 D81 -3.12862 -0.00000 -0.00005 -0.00002 -0.00007 -3.12869 D82 0.00591 -0.00000 -0.00004 -0.00004 -0.00008 0.00583 D83 0.00963 -0.00000 -0.00005 -0.00004 -0.00009 0.00953 D84 -3.13903 -0.00000 -0.00004 -0.00006 -0.00010 -3.13913 D85 0.00555 0.00000 -0.00005 0.00005 -0.00000 0.00555 D86 3.13774 0.00000 -0.00002 0.00009 0.00007 3.13781 D87 -3.11821 -0.00000 -0.00004 -0.00015 -0.00019 -3.11840 D88 0.01397 -0.00000 -0.00002 -0.00010 -0.00012 0.01385 D89 3.14146 -0.00001 0.00002 -0.00006 -0.00004 3.14142 D90 0.00243 -0.00000 0.00000 -0.00008 -0.00008 0.00235 D91 0.00924 -0.00001 -0.00001 -0.00010 -0.00011 0.00912 D92 -3.12979 -0.00000 -0.00003 -0.00012 -0.00015 -3.12994 D93 3.13990 0.00001 0.00000 0.00003 0.00004 3.13993 D94 0.00015 0.00000 -0.00004 0.00006 0.00002 0.00016 D95 -0.00426 0.00000 0.00002 0.00005 0.00007 -0.00419 D96 3.13917 0.00000 -0.00002 0.00007 0.00005 3.13923 D97 -0.00187 -0.00000 0.00001 0.00001 0.00002 -0.00185 D98 -3.13637 -0.00000 -0.00001 0.00003 0.00002 -3.13635 D99 3.13788 0.00000 0.00005 -0.00001 0.00003 3.13791 D100 0.00337 0.00000 0.00004 0.00001 0.00004 0.00342 D101 -3.13228 -0.00000 -0.00000 -0.00013 -0.00013 -3.13241 D102 0.00788 0.00000 -0.00009 -0.00005 -0.00014 0.00773 D103 -0.00167 0.00000 -0.00006 0.00015 0.00009 -0.00158 D104 3.13849 0.00000 -0.00015 0.00023 0.00007 3.13857 D105 -0.00873 0.00000 -0.00014 0.00039 0.00024 -0.00848 D106 3.13247 0.00000 0.00002 0.00007 0.00009 3.13256 D107 -3.13900 -0.00000 -0.00008 0.00010 0.00002 -3.13898 D108 0.00220 -0.00000 0.00008 -0.00022 -0.00013 0.00206 D109 -3.14115 -0.00000 0.00002 -0.00002 -0.00000 -3.14116 D110 0.00049 -0.00000 0.00004 -0.00004 0.00000 0.00049 D111 0.00188 -0.00000 0.00011 -0.00010 0.00001 0.00189 D112 -3.13966 -0.00000 0.00013 -0.00012 0.00002 -3.13964 D113 -3.14123 0.00000 -0.00001 -0.00004 -0.00005 -3.14128 D114 -0.00036 -0.00000 0.00004 -0.00005 -0.00002 -0.00038 D115 0.00031 0.00000 -0.00003 -0.00002 -0.00005 0.00025 D116 3.14118 0.00000 0.00001 -0.00004 -0.00002 3.14115 D117 0.00015 -0.00000 0.00004 -0.00003 0.00001 0.00016 D118 -3.14071 -0.00000 0.00008 -0.00005 0.00003 -3.14068 D119 -3.14071 0.00000 -0.00000 -0.00002 -0.00002 -3.14073 D120 0.00162 0.00000 0.00004 -0.00004 0.00000 0.00162 D121 3.13975 0.00000 0.00008 -0.00015 -0.00006 3.13969 D122 -0.00146 0.00000 -0.00007 0.00016 0.00009 -0.00137 D123 -0.00257 0.00000 0.00005 -0.00013 -0.00008 -0.00265 D124 3.13941 0.00000 -0.00011 0.00018 0.00007 3.13948 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009314 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-5.464193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938983 8.045446 6.738556 2 9 0 -2.012198 10.799500 2.733940 3 9 0 2.404415 9.319509 -0.076181 4 8 0 1.115791 8.457465 4.464911 5 7 0 1.105271 11.279690 5.075686 6 7 0 2.084921 11.096598 6.001046 7 7 0 2.655793 12.748954 4.566929 8 7 0 -0.476743 7.368315 6.511285 9 7 0 3.723579 4.058860 11.974684 10 6 0 2.988082 11.996054 5.652075 11 6 0 1.469073 12.271137 4.233715 12 6 0 -0.103496 10.471625 5.095873 13 6 0 -0.040214 9.216463 4.167393 14 6 0 -1.336703 8.348878 4.390779 15 6 0 -1.380562 7.116461 3.464511 16 6 0 -1.447930 7.906151 5.830763 17 6 0 -2.155209 7.324328 8.096718 18 6 0 -0.847680 7.035963 7.802650 19 6 0 2.955813 4.565663 11.274367 20 6 0 0.133810 6.411266 8.706928 21 6 0 -0.083665 6.359312 10.093298 22 6 0 0.834978 5.754927 10.937042 23 6 0 2.005578 5.189788 10.407845 24 6 0 2.238357 5.243787 9.026242 25 6 0 1.311292 5.849208 8.190154 26 6 0 0.076993 9.646355 2.700640 27 6 0 1.198896 9.285881 1.947262 28 6 0 1.302501 9.687244 0.626170 29 6 0 0.332945 10.445720 -0.007717 30 6 0 -0.789817 10.813605 0.728832 31 6 0 -0.891956 10.412054 2.049798 32 1 0 3.910456 12.117011 6.199453 33 1 0 0.850947 12.608548 3.416566 34 1 0 0.963276 8.009968 5.316905 35 1 0 -2.198866 8.979692 4.168227 36 1 0 -2.700267 7.140479 9.008455 37 1 0 -0.970199 6.808743 10.523370 38 1 0 0.657257 5.724556 12.004690 39 1 0 3.141591 4.810650 8.615015 40 1 0 1.493137 5.884008 7.124420 41 1 0 1.981600 8.695754 2.401393 42 1 0 0.452576 10.739204 -1.042435 43 1 0 -1.582916 11.405418 0.289856 44 1 0 -0.948927 11.102595 4.823280 45 1 0 -0.233071 10.149636 6.127671 46 1 0 -0.511543 6.477961 3.628269 47 1 0 -2.281459 6.531850 3.661842 48 1 0 -1.395879 7.420731 2.416792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947797 0.000000 3 F 8.753044 5.440002 0.000000 4 O 4.666949 4.273840 4.798457 0.000000 5 N 5.438884 3.928483 5.663199 2.887579 0.000000 6 N 5.923939 5.248680 6.339780 3.203739 1.359973 7 N 7.624990 5.380554 5.777780 4.560580 2.195834 8 N 2.563744 5.329071 7.450030 2.812483 4.456744 9 N 9.364809 12.795575 13.215066 9.085427 10.324344 10 C 7.205404 5.911858 6.349605 4.175697 2.095323 11 C 6.600125 4.066238 5.306804 3.836972 1.350642 12 C 4.077345 3.054403 5.862348 2.437542 1.454130 13 C 4.047842 2.906805 4.898443 1.414547 2.528643 14 C 2.858571 3.034297 5.906930 2.456016 3.875822 15 C 3.743135 3.807555 5.631694 3.005141 5.109573 16 C 1.751208 4.275533 7.192366 2.956715 4.297644 17 C 1.725954 6.391922 9.569075 5.017317 5.949979 18 C 2.554388 6.419668 8.824210 4.125092 5.409211 19 C 8.211644 11.682498 12.318199 8.056084 9.323427 20 C 3.998386 7.716122 9.526622 4.811021 6.150708 21 C 4.717010 8.808784 10.879872 6.125331 7.127420 22 C 6.092335 10.042162 11.681629 7.019334 8.059253 23 C 6.787278 10.319894 11.275126 6.840168 8.144284 24 C 6.315667 9.408838 9.974627 5.691539 7.302252 25 C 4.999544 8.082157 9.031622 4.551776 6.263584 26 C 5.288079 2.386540 3.637919 2.367533 3.060390 27 C 6.451141 3.636073 2.355573 2.651743 3.710941 28 C 7.618855 4.082529 1.357475 4.035239 4.730009 29 C 7.872676 3.625126 2.358819 4.956855 5.208933 30 C 6.956896 2.348377 3.617110 4.810512 4.764844 31 C 5.636986 1.368615 4.071793 3.699222 3.727964 32 H 7.986432 6.987378 7.034043 4.920474 3.135764 33 H 6.798610 3.454886 5.042848 4.289599 2.140847 34 H 4.153309 4.827696 5.733861 0.974376 3.281681 35 H 2.833228 2.324591 6.270620 3.368634 4.126839 36 H 2.455278 7.295986 10.645964 6.077873 6.861622 37 H 4.441887 8.814030 11.403616 6.616235 7.346714 38 H 6.786136 10.900820 12.724924 8.032890 8.892206 39 H 7.138514 9.849615 9.818866 5.884428 7.649962 40 H 4.946149 7.464968 8.030053 3.719954 5.784560 41 H 6.591359 4.526230 2.589636 2.250447 3.820540 42 H 8.905214 4.509962 2.599781 5.998088 6.176532 43 H 7.396896 2.554401 4.514843 5.779665 5.490568 44 H 4.120044 2.363844 6.199115 3.374642 2.077211 45 H 3.481775 3.886519 6.792144 2.729037 2.043246 46 H 4.245393 4.661276 5.504558 2.695667 5.269318 47 H 3.491343 4.375653 6.610694 3.986756 6.000907 48 H 4.631316 3.449132 4.925699 3.402660 5.311971 6 7 8 9 10 6 N 0.000000 7 N 2.261165 0.000000 8 N 4.552203 6.522621 0.000000 9 N 9.375463 11.468772 7.644863 0.000000 10 C 1.321553 1.361916 5.844589 10.174251 0.000000 11 C 2.209586 1.321985 5.745536 11.508557 2.096379 12 C 2.449306 3.616585 3.431215 10.153231 3.491575 13 C 3.378370 4.461678 3.016627 10.085673 4.370467 14 C 4.674445 5.944049 2.489495 10.076028 5.796251 15 C 5.855346 7.016585 3.187971 10.383845 6.905137 16 C 4.763295 6.472292 1.302146 8.904714 6.036343 17 C 6.049840 8.064225 2.309281 7.762864 7.365782 18 C 5.323032 7.441940 1.384079 6.867709 6.628766 19 C 8.439163 10.585177 6.505709 1.156183 9.317828 20 C 5.751605 7.979116 2.471753 5.394301 6.976307 21 C 6.625041 8.881042 3.742113 4.829783 7.805956 22 C 7.379692 9.633801 4.889883 3.506759 8.456855 23 C 7.369977 9.574971 5.107942 2.585636 8.361095 24 C 6.590200 8.739980 4.267363 3.507599 7.585525 25 C 5.738100 7.908346 2.885023 4.831888 6.858366 26 C 4.126459 4.445151 4.474048 11.424779 4.765134 27 C 4.527351 4.580183 5.226389 11.586414 4.926649 28 C 5.611395 5.170595 6.570976 12.896864 5.781999 29 C 6.292718 5.623868 7.254199 13.995225 6.441005 30 C 6.011692 5.508974 6.738309 13.873230 6.317359 31 C 4.994273 4.937973 5.416791 12.655814 5.526315 32 H 2.100759 2.153756 6.472625 9.915746 1.079364 33 H 3.238553 2.144882 6.228972 12.433446 3.152776 34 H 3.354611 5.087737 1.977857 8.219279 4.483420 35 H 5.117748 6.159060 3.324480 10.964977 6.180993 36 H 6.898797 8.936975 3.351391 7.717557 8.197512 37 H 6.940524 9.160410 4.080863 5.630251 8.142831 38 H 8.181735 10.423848 5.845117 3.489666 9.226058 39 H 6.889305 8.924106 4.905066 3.491601 7.773842 40 H 5.365004 7.417548 2.541560 5.641906 6.462180 41 H 4.328075 4.644622 4.969583 10.778830 4.740456 42 H 7.238986 6.352813 8.323775 14.992394 7.268077 43 H 6.794563 6.169692 7.498533 14.787360 7.070804 44 H 3.254444 3.971174 4.125187 11.071996 4.121312 45 H 2.507161 4.187829 2.818205 9.324173 3.743164 46 H 5.805472 7.087909 3.017570 9.667003 6.840506 47 H 6.736028 7.990495 3.475054 10.548911 7.847714 48 H 6.202810 7.030583 4.196717 11.351843 7.114756 11 12 13 14 15 11 C 0.000000 12 C 2.540577 0.000000 13 C 3.407840 1.562533 0.000000 14 C 4.825056 2.554214 1.575910 0.000000 15 C 5.939931 3.943268 2.588550 1.542319 0.000000 16 C 5.487492 2.988180 2.542712 1.510607 2.495456 17 C 7.247699 4.808334 4.846956 3.931112 4.701131 18 C 6.746235 4.436690 4.315284 3.688326 4.371486 19 C 10.543031 9.078190 9.006397 8.951100 9.290026 20 C 7.492039 5.438984 5.339176 4.954381 5.502142 21 C 8.467313 6.471922 6.578871 6.168241 6.796767 22 C 9.370041 7.566190 7.653518 7.368741 7.912087 23 C 9.410272 7.782226 7.703416 7.573360 7.961652 24 C 8.540711 6.947111 6.677009 6.626474 6.894660 25 C 7.544500 5.739594 5.417341 5.262650 5.584238 26 C 3.343305 2.539840 1.532941 2.557059 3.018001 27 C 3.769962 3.607764 2.543461 3.643901 3.696219 28 C 4.440566 4.750824 3.816383 4.788414 4.675889 29 C 4.755279 5.122282 4.368279 5.150848 5.106509 30 C 4.417147 4.433851 3.864773 4.447901 4.637003 31 C 3.714854 3.147029 2.576648 3.151934 3.619542 32 H 3.138189 4.476270 5.305679 6.708413 7.776907 33 H 1.078730 2.880534 3.586663 4.886686 5.928318 34 H 4.425685 2.691953 1.945251 2.502493 3.118221 35 H 4.928659 2.734404 2.171599 1.091229 2.153246 36 H 8.155071 5.757434 5.900972 4.964118 5.698905 37 H 8.680297 6.604968 6.860061 6.333642 7.077470 38 H 10.193372 8.416957 8.608316 8.296661 8.889588 39 H 8.812036 7.413608 7.022565 7.100588 7.231482 40 H 7.010861 5.264073 4.711733 4.642884 4.813733 41 H 4.050117 3.842078 2.734525 3.884471 3.863744 42 H 5.587293 6.169250 5.450128 6.199596 6.066072 43 H 5.061435 5.114533 4.712404 5.120608 5.339900 44 H 2.749510 1.089580 2.193956 2.814318 4.233419 45 H 3.314383 1.088611 2.179608 2.734506 4.196345 46 H 6.152259 4.274309 2.830584 2.182348 1.090731 47 H 6.879894 4.724594 3.533541 2.173822 1.091936 48 H 5.919087 4.260948 2.850805 2.182105 1.091114 16 17 18 19 20 16 C 0.000000 17 C 2.444037 0.000000 18 C 2.237379 1.370862 0.000000 19 C 7.757876 6.620440 5.711547 0.000000 20 C 3.606787 2.538828 1.473530 4.238124 0.000000 21 C 4.735308 3.034614 2.507717 3.721630 1.404285 22 C 5.992789 4.412672 3.781112 2.454807 2.428132 23 C 6.344685 5.216293 4.282113 1.429454 2.808673 24 C 5.557695 4.949352 3.772624 2.455334 2.427774 25 C 4.172655 3.768467 2.493935 3.723480 1.403364 26 C 3.892476 6.284281 5.805141 10.373516 6.822355 27 C 4.898053 7.274169 6.598195 10.600099 7.422325 28 C 6.150200 8.564358 7.946976 11.930974 8.797530 29 C 6.611261 9.034150 8.603612 12.989993 9.605286 30 C 5.908985 8.265900 8.019528 12.816974 9.158804 31 C 4.569940 6.906165 6.670477 11.579218 7.834277 32 H 6.824923 7.960008 7.143329 9.148166 7.287388 33 H 5.764176 7.672274 7.292240 11.439558 8.179763 34 H 2.467538 4.233487 3.226015 7.164132 3.838765 35 H 2.116701 4.263236 4.337374 9.826067 5.712968 36 H 3.500332 1.078031 2.212909 6.614777 2.941881 37 H 4.842840 2.749312 2.732940 4.583555 2.162472 38 H 6.878121 5.073607 4.652072 2.675773 3.408930 39 H 6.196603 5.885856 4.639638 2.677066 3.408396 40 H 3.796378 4.041078 2.695630 4.593421 2.151767 41 H 4.913830 7.171522 6.319280 9.835467 6.956507 42 H 7.673263 10.098814 9.676786 14.002943 10.671586 43 H 6.554749 8.827792 8.722086 13.712833 9.936589 44 H 3.388404 5.142550 5.042260 9.979729 6.185759 45 H 2.568513 3.943872 3.588629 8.236396 4.556597 46 H 2.787029 4.835806 4.224904 8.610590 5.119933 47 H 2.699572 4.506893 4.410911 9.446981 5.594726 48 H 3.448701 5.731269 5.427341 10.273523 6.551701 21 22 23 24 25 21 C 0.000000 22 C 1.386034 0.000000 23 C 2.414884 1.403473 0.000000 24 C 2.788331 2.425262 1.402116 0.000000 25 C 2.414139 2.789473 2.415579 1.387453 0.000000 26 C 8.092086 9.140901 9.109414 8.004207 6.787973 27 C 8.750296 9.665207 9.434521 8.217722 7.127206 28 C 10.130306 11.045170 10.789003 9.548892 8.482008 29 C 10.904256 11.918193 11.785858 10.597316 9.449348 30 C 10.393873 11.508160 11.537974 10.442208 9.204957 31 C 9.043006 10.181073 10.272523 9.229334 7.961021 32 H 8.016616 8.507610 8.326196 7.617602 7.071344 33 H 9.192671 10.174967 10.259101 9.361254 8.287807 34 H 5.160880 6.057030 5.912485 4.799663 3.611864 35 H 6.815199 8.088275 8.424581 7.566125 6.188460 36 H 2.938318 4.258775 5.282846 5.290346 4.292972 37 H 1.083002 2.130802 3.389633 3.871086 3.401442 38 H 2.145997 1.082765 2.157281 3.406196 3.872207 39 H 3.871169 3.406454 2.156040 1.082842 2.146882 40 H 3.395063 3.871166 3.394910 2.140599 1.081697 41 H 8.299981 9.100578 8.740460 7.474665 6.485514 42 H 11.978129 12.980645 12.818610 11.608914 10.482851 43 H 11.127372 12.293772 12.405041 11.353072 10.082788 44 H 7.142864 8.316127 8.653193 7.883483 6.636453 45 H 5.487720 6.601837 6.923260 6.211040 5.013240 46 H 6.480259 7.466864 7.345607 6.182495 4.952661 47 H 6.798801 7.952630 8.104836 7.131944 5.820607 48 H 7.859852 8.963610 8.966825 7.850579 6.567357 26 27 28 29 30 26 C 0.000000 27 C 1.398638 0.000000 28 C 2.409766 1.384597 0.000000 29 C 2.835435 2.432496 1.384608 0.000000 30 C 2.449869 2.788098 2.378450 1.392277 0.000000 31 C 1.395978 2.377066 2.714352 2.394761 1.384423 32 H 5.748154 5.783510 6.615640 7.356681 7.329333 33 H 3.144224 3.649663 4.065001 4.083120 3.624616 34 H 3.210623 3.610813 4.993128 5.889126 5.655451 35 H 2.788868 4.070777 5.030544 5.098805 4.144647 36 H 7.333560 8.346656 9.631763 10.070568 9.257096 37 H 8.387118 9.186448 10.554881 11.217378 10.583215 38 H 10.113484 10.683084 12.066067 12.910945 12.455418 39 H 8.231381 8.262003 9.538610 10.676798 10.662238 40 H 5.977503 6.201797 7.531813 8.545328 8.391445 41 H 2.149586 1.080329 2.143746 3.403565 3.868269 42 H 3.917397 3.406968 2.147845 1.082168 2.164824 43 H 3.414891 3.870130 3.375035 2.163352 1.082566 44 H 2.771056 4.023068 4.968691 5.041152 4.107717 45 H 3.477639 4.502491 5.730471 6.168551 5.467932 46 H 3.353444 3.692669 4.754246 5.447629 5.223216 47 H 4.023225 4.757872 5.658320 5.968178 5.400090 48 H 2.683901 3.229876 3.952805 4.244718 3.837723 31 32 33 34 35 31 C 0.000000 32 H 6.571886 0.000000 33 H 3.119352 4.164932 0.000000 34 H 4.459361 5.131526 4.977032 0.000000 35 H 2.871832 7.161876 4.799474 3.501281 0.000000 36 H 7.899120 8.738307 8.589536 5.273053 5.202107 37 H 9.208225 8.408018 9.352058 5.682301 6.827188 38 H 11.111822 9.227544 11.008303 7.074123 8.953408 39 H 9.526139 7.733629 9.647701 5.085098 8.104031 40 H 7.207195 6.749024 7.705844 2.840347 5.652718 41 H 3.365506 5.463584 4.197489 3.163463 4.547375 42 H 3.387727 8.142496 4.851375 6.939075 6.105491 43 H 2.135788 8.099805 4.140957 6.579012 4.615767 44 H 2.858723 5.151359 2.736108 3.669405 2.549149 45 H 4.139087 4.587432 3.817255 2.582008 3.012066 46 H 4.255981 7.613406 6.283733 2.715443 3.065498 47 H 4.425538 8.716267 6.840935 3.930951 2.501035 48 H 3.055591 8.032482 5.741187 3.784636 2.478442 36 37 38 39 40 36 H 0.000000 37 H 2.323392 0.000000 38 H 4.717546 2.453240 0.000000 39 H 6.301603 4.953889 4.300818 0.000000 40 H 4.765810 4.298374 4.953903 2.468071 0.000000 41 H 8.245727 8.845363 10.139291 7.419482 5.518287 42 H 11.131560 12.297995 13.979130 11.646670 9.557888 43 H 9.769961 11.235197 13.210901 11.624122 9.309100 44 H 6.023391 7.136431 9.114592 8.408221 6.204239 45 H 4.841590 5.570197 7.410356 6.788225 4.708384 46 H 5.846011 6.918252 8.491063 6.402574 4.073646 47 H 5.397416 6.991183 8.882055 7.543602 5.163014 48 H 6.725324 8.140783 9.950888 8.112899 5.733210 41 42 43 44 45 41 H 0.000000 42 H 4.286439 0.000000 43 H 4.950418 2.522314 0.000000 44 H 4.499602 6.041762 4.587546 0.000000 45 H 4.572055 7.226903 6.122022 1.766923 0.000000 46 H 3.555220 6.395561 6.047535 4.796520 4.450366 47 H 4.944177 6.878008 5.967404 4.900642 4.833692 48 H 3.610164 5.137636 4.520683 4.421208 4.750754 46 47 48 46 H 0.000000 47 H 1.771055 0.000000 48 H 1.771593 1.767628 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): 0.2263041 0.0706435 0.0648575 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 3101.0873817085 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.003631 0.000456 -0.000220 Rot= 1.000000 -0.000007 -0.000047 0.000084 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 198. 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 4.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3234 438. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544624 A.U. after 10 cycles NFock= 10 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 -0.000045862 -0.000032844 -0.000002433 2 9 0.000010995 -0.000008169 -0.000000569 3 9 0.000022251 -0.000006018 -0.000004704 4 8 0.000032688 -0.000018320 0.000022611 5 7 0.000072833 0.000067531 -0.000005696 6 7 -0.000002528 -0.000041226 0.000053787 7 7 0.000010308 0.000058239 -0.000048342 8 7 0.000002883 -0.000002307 -0.000011964 9 7 0.000010542 -0.000005086 0.000092198 10 6 -0.000091651 -0.000047573 -0.000011514 11 6 0.000032277 0.000001619 -0.000013438 12 6 -0.000030061 -0.000033557 0.000009664 13 6 0.000022079 0.000020653 -0.000033681 14 6 -0.000092106 0.000006615 -0.000015915 15 6 0.000028140 -0.000003803 -0.000001866 16 6 0.000052930 0.000026044 0.000006350 17 6 0.000012899 0.000047485 -0.000021100 18 6 0.000000815 -0.000028665 -0.000010088 19 6 0.000009530 -0.000003686 -0.000169469 20 6 -0.000015975 0.000001317 -0.000005856 21 6 -0.000023126 0.000009204 0.000009504 22 6 0.000005433 -0.000004700 0.000034137 23 6 -0.000040691 0.000019322 0.000065205 24 6 0.000058070 -0.000028209 -0.000007371 25 6 0.000014412 0.000003960 -0.000001113 26 6 -0.000032992 0.000019323 0.000001770 27 6 -0.000018062 0.000026732 0.000001598 28 6 0.000018319 -0.000003042 0.000013367 29 6 -0.000041434 0.000003730 0.000014720 30 6 0.000010677 -0.000001333 -0.000022019 31 6 0.000012524 -0.000001304 0.000034615 32 1 -0.000011567 -0.000002258 -0.000005368 33 1 -0.000006667 -0.000002684 0.000019310 34 1 0.000013632 -0.000017021 0.000028438 35 1 -0.000001220 -0.000018101 0.000012807 36 1 0.000001717 0.000010284 -0.000003457 37 1 0.000006433 -0.000013590 -0.000002527 38 1 -0.000006659 0.000002825 -0.000010092 39 1 -0.000007849 0.000005144 -0.000002885 40 1 0.000001938 -0.000002978 0.000007561 41 1 0.000008002 -0.000008813 -0.000008925 42 1 -0.000002240 0.000005577 -0.000005690 43 1 0.000008577 -0.000000033 -0.000003743 44 1 0.000009791 -0.000005396 0.000008534 45 1 -0.000006152 0.000002344 -0.000014008 46 1 -0.000007603 -0.000009873 -0.000006737 47 1 -0.000000926 0.000008415 0.000001581 48 1 -0.000005325 0.000004225 0.000012814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169469 RMS 0.000029001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143650 RMS 0.000018394 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.67D-07 DEPred=-5.46D-07 R= 4.89D-01 Trust test= 4.89D-01 RLast= 9.31D-03 DXMaxT set to 3.59D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00233 0.00278 0.00678 0.00851 Eigenvalues --- 0.00957 0.01022 0.01262 0.01541 0.01562 Eigenvalues --- 0.01694 0.01760 0.01861 0.01914 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 --- 0.02203 0.02228 0.02235 0.02254 0.02267 Eigenvalues --- 0.02284 0.02324 0.02405 0.02478 0.02513 Eigenvalues --- 0.02763 0.03389 0.04275 0.04471 0.05010 Eigenvalues --- 0.05384 0.05477 0.05540 0.05625 0.05932 Eigenvalues --- 0.06903 0.07437 0.07933 0.09710 0.12849 Eigenvalues --- 0.15589 0.15857 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16017 0.16041 0.16123 0.16313 0.17572 Eigenvalues --- 0.18381 0.19243 0.20806 0.22030 0.22179 Eigenvalues --- 0.22415 0.22933 0.23102 0.23615 0.23758 Eigenvalues --- 0.24136 0.24168 0.24640 0.24947 0.24992 Eigenvalues --- 0.24999 0.25009 0.25260 0.25365 0.25494 Eigenvalues --- 0.26152 0.26951 0.28311 0.28712 0.29327 Eigenvalues --- 0.29725 0.32224 0.33594 0.34571 0.34719 Eigenvalues --- 0.34761 0.34773 0.35008 0.35045 0.35465 Eigenvalues --- 0.35608 0.35644 0.35667 0.35685 0.35734 Eigenvalues --- 0.35806 0.35950 0.36124 0.36235 0.36675 Eigenvalues --- 0.36801 0.37648 0.41110 0.41522 0.42155 Eigenvalues --- 0.42424 0.42816 0.43822 0.45170 0.45624 Eigenvalues --- 0.46113 0.46399 0.46483 0.46816 0.47025 Eigenvalues --- 0.47846 0.48052 0.48262 0.49377 0.50739 Eigenvalues --- 0.51264 0.51448 0.53321 0.53728 0.58920 Eigenvalues --- 0.63985 0.64764 1.31061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.64215343D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91112 0.28537 -0.03652 -0.07828 -0.04652 RFO-DIIS coefs: -0.00972 -0.00216 -0.00573 -0.01755 Iteration 1 RMS(Cart)= 0.00075174 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30930 0.00001 -0.00011 0.00006 -0.00005 3.30925 R2 3.26158 -0.00001 0.00000 -0.00003 -0.00003 3.26155 R3 2.58631 -0.00001 0.00002 -0.00001 0.00000 2.58631 R4 2.56526 0.00002 0.00004 -0.00004 0.00001 2.56526 R5 2.67311 0.00007 -0.00001 0.00005 0.00005 2.67315 R6 1.84130 0.00003 0.00000 -0.00000 0.00000 1.84131 R7 2.56998 -0.00003 0.00001 -0.00005 -0.00004 2.56994 R8 2.55234 0.00001 -0.00004 0.00006 0.00002 2.55237 R9 2.74791 0.00003 -0.00002 0.00006 0.00004 2.74794 R10 2.49737 -0.00002 0.00003 -0.00003 -0.00000 2.49737 R11 2.57365 0.00004 -0.00003 0.00005 0.00002 2.57367 R12 2.49819 -0.00003 0.00005 -0.00007 -0.00002 2.49817 R13 2.46070 0.00000 0.00003 -0.00000 0.00003 2.46073 R14 2.61553 -0.00000 -0.00000 0.00000 -0.00000 2.61553 R15 2.18487 0.00006 -0.00001 0.00003 0.00002 2.18489 R16 2.03970 -0.00001 0.00001 -0.00003 -0.00001 2.03969 R17 2.03850 -0.00001 0.00002 -0.00003 -0.00002 2.03849 R18 2.95276 -0.00002 -0.00003 0.00003 0.00000 2.95276 R19 2.05901 -0.00001 0.00001 -0.00004 -0.00003 2.05898 R20 2.05718 -0.00001 0.00002 -0.00004 -0.00002 2.05716 R21 2.97804 0.00003 -0.00007 0.00014 0.00007 2.97810 R22 2.89684 -0.00001 0.00001 0.00003 0.00004 2.89688 R23 2.91456 -0.00001 0.00000 -0.00002 -0.00001 2.91455 R24 2.85463 -0.00003 0.00000 -0.00005 -0.00005 2.85459 R25 2.06212 -0.00001 0.00002 -0.00005 -0.00003 2.06209 R26 2.06118 -0.00000 0.00000 -0.00001 -0.00000 2.06118 R27 2.06346 -0.00000 0.00000 -0.00002 -0.00001 2.06345 R28 2.06191 -0.00001 0.00000 -0.00001 -0.00001 2.06190 R29 2.59055 0.00001 0.00001 0.00001 0.00002 2.59058 R30 2.03718 -0.00001 -0.00000 -0.00001 -0.00001 2.03718 R31 2.78457 0.00002 -0.00001 0.00004 0.00003 2.78460 R32 2.70128 -0.00003 0.00002 -0.00007 -0.00005 2.70123 R33 2.65371 0.00002 -0.00001 0.00006 0.00005 2.65376 R34 2.65197 0.00003 -0.00002 0.00008 0.00005 2.65203 R35 2.61922 0.00002 -0.00001 -0.00001 -0.00002 2.61921 R36 2.04658 -0.00001 0.00000 -0.00002 -0.00002 2.04656 R37 2.65218 0.00002 -0.00001 0.00005 0.00005 2.65223 R38 2.04613 -0.00001 0.00000 -0.00001 -0.00000 2.04613 R39 2.64961 0.00001 -0.00002 0.00003 0.00001 2.64963 R40 2.62191 0.00001 0.00000 -0.00001 -0.00000 2.62190 R41 2.04628 -0.00001 0.00000 -0.00000 0.00000 2.04628 R42 2.04411 -0.00001 -0.00000 -0.00002 -0.00002 2.04409 R43 2.64304 0.00000 -0.00000 -0.00000 -0.00001 2.64304 R44 2.63802 -0.00003 0.00002 -0.00003 -0.00001 2.63801 R45 2.61651 -0.00001 -0.00000 0.00001 0.00001 2.61652 R46 2.04153 0.00001 -0.00001 0.00001 0.00000 2.04153 R47 2.61653 0.00002 -0.00003 0.00005 0.00002 2.61655 R48 2.63102 -0.00002 0.00003 -0.00005 -0.00002 2.63100 R49 2.04500 0.00001 -0.00001 0.00002 0.00001 2.04501 R50 2.61618 0.00002 -0.00002 0.00002 0.00000 2.61618 R51 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04575 A1 1.55883 -0.00003 0.00003 -0.00005 -0.00002 1.55881 A2 1.87803 0.00003 -0.00001 0.00009 0.00008 1.87810 A3 1.90600 0.00005 -0.00005 0.00011 0.00006 1.90607 A4 2.11126 -0.00005 0.00017 -0.00017 -0.00000 2.11126 A5 2.26591 -0.00000 -0.00012 0.00006 -0.00006 2.26585 A6 1.79362 -0.00007 0.00010 -0.00019 -0.00009 1.79353 A7 1.79265 -0.00006 0.00008 -0.00014 -0.00006 1.79259 A8 1.96807 -0.00001 0.00001 -0.00005 -0.00004 1.96803 A9 2.00414 0.00007 -0.00012 0.00021 0.00009 2.00424 A10 2.12512 -0.00004 0.00005 -0.00012 -0.00007 2.12505 A11 2.15390 -0.00003 0.00007 -0.00009 -0.00003 2.15387 A12 1.92835 0.00000 -0.00002 0.00001 -0.00000 1.92834 A13 2.15015 -0.00001 0.00004 -0.00006 -0.00003 2.15012 A14 2.20466 0.00001 -0.00002 0.00005 0.00003 2.20469 A15 1.98720 -0.00001 -0.00002 0.00004 0.00002 1.98722 A16 1.89623 -0.00000 -0.00011 0.00010 -0.00002 1.89621 A17 1.85091 0.00001 0.00008 0.00002 0.00010 1.85101 A18 1.92617 0.00001 -0.00002 0.00002 0.00000 1.92617 A19 1.90755 -0.00000 0.00004 -0.00008 -0.00004 1.90751 A20 1.89236 -0.00000 0.00003 -0.00009 -0.00006 1.89230 A21 1.91679 -0.00000 -0.00002 -0.00002 -0.00004 1.91675 A22 1.92529 -0.00000 0.00002 -0.00005 -0.00002 1.92527 A23 1.86422 0.00002 -0.00002 0.00015 0.00013 1.86436 A24 1.90147 -0.00000 0.00002 -0.00004 -0.00002 1.90145 A25 1.92451 -0.00002 0.00002 -0.00007 -0.00006 1.92445 A26 1.93149 0.00001 -0.00003 0.00004 0.00001 1.93150 A27 1.95862 0.00002 0.00002 -0.00002 -0.00001 1.95861 A28 1.93590 -0.00004 0.00006 -0.00024 -0.00017 1.93573 A29 1.87847 0.00002 -0.00009 0.00024 0.00015 1.87862 A30 1.91368 0.00002 -0.00005 0.00009 0.00004 1.91373 A31 1.89333 -0.00001 0.00000 -0.00001 -0.00001 1.89332 A32 1.88143 0.00000 0.00006 -0.00006 -0.00000 1.88142 A33 1.93365 0.00003 -0.00004 0.00012 0.00008 1.93373 A34 1.92063 -0.00002 0.00002 -0.00010 -0.00008 1.92055 A35 1.93291 -0.00001 0.00003 -0.00005 -0.00002 1.93289 A36 1.89315 -0.00000 -0.00002 0.00001 -0.00001 1.89314 A37 1.89504 -0.00000 -0.00002 0.00005 0.00003 1.89507 A38 1.88730 0.00001 0.00002 -0.00003 -0.00001 1.88729 A39 1.97902 0.00003 -0.00001 0.00005 0.00005 1.97906 A40 2.13356 -0.00002 0.00015 -0.00007 0.00007 2.13363 A41 2.17041 -0.00000 -0.00014 0.00002 -0.00012 2.17028 A42 1.93073 0.00003 -0.00002 0.00005 0.00003 1.93076 A43 2.10270 -0.00002 -0.00004 -0.00004 -0.00008 2.10262 A44 2.24951 -0.00001 0.00006 -0.00002 0.00005 2.24956 A45 1.98805 -0.00001 -0.00001 -0.00000 -0.00001 1.98804 A46 2.08962 0.00001 -0.00002 0.00002 0.00001 2.08963 A47 2.20538 0.00000 0.00003 -0.00002 0.00001 2.20539 A48 2.11576 -0.00000 0.00002 -0.00001 0.00000 2.11576 A49 2.09750 0.00001 0.00001 0.00001 0.00001 2.09751 A50 2.06993 -0.00001 -0.00002 0.00001 -0.00001 2.06991 A51 2.11119 -0.00000 0.00001 -0.00001 0.00001 2.11119 A52 2.09840 0.00000 0.00002 0.00004 0.00006 2.09846 A53 2.07346 -0.00000 -0.00003 -0.00003 -0.00006 2.07340 A54 2.09308 -0.00001 0.00002 -0.00004 -0.00002 2.09306 A55 2.09866 -0.00001 0.00000 -0.00003 -0.00003 2.09863 A56 2.09140 0.00001 -0.00002 0.00008 0.00005 2.09145 A57 2.09635 0.00002 0.00003 -0.00003 -0.00000 2.09635 A58 2.09876 -0.00004 0.00002 -0.00006 -0.00005 2.09871 A59 2.08807 0.00002 -0.00004 0.00009 0.00005 2.08812 A60 2.09401 -0.00002 0.00003 -0.00007 -0.00004 2.09397 A61 2.09127 0.00002 -0.00002 0.00008 0.00006 2.09132 A62 2.09791 0.00000 -0.00000 -0.00001 -0.00001 2.09790 A63 2.11004 0.00001 0.00000 0.00002 0.00003 2.11007 A64 2.08400 -0.00000 0.00000 0.00001 0.00002 2.08402 A65 2.08912 -0.00001 -0.00001 -0.00003 -0.00004 2.08908 A66 2.09954 0.00001 0.00001 0.00002 0.00003 2.09957 A67 2.14939 -0.00001 -0.00001 -0.00000 -0.00002 2.14937 A68 2.03420 0.00000 0.00000 -0.00002 -0.00002 2.03419 A69 2.09354 0.00001 -0.00003 0.00005 0.00002 2.09355 A70 2.08922 0.00001 -0.00000 0.00001 0.00001 2.08923 A71 2.10043 -0.00002 0.00003 -0.00006 -0.00002 2.10040 A72 2.06676 -0.00000 -0.00002 0.00001 -0.00000 2.06676 A73 2.07138 0.00002 -0.00003 0.00005 0.00002 2.07140 A74 2.14505 -0.00002 0.00004 -0.00007 -0.00002 2.14503 A75 2.05696 0.00000 -0.00002 0.00003 0.00001 2.05697 A76 2.10469 0.00000 0.00001 -0.00002 -0.00000 2.10469 A77 2.12153 -0.00001 0.00001 -0.00002 -0.00001 2.12152 A78 2.08017 0.00000 -0.00000 -0.00000 -0.00001 2.08016 A79 2.11850 -0.00001 0.00001 -0.00003 -0.00002 2.11848 A80 2.08452 0.00001 -0.00001 0.00003 0.00002 2.08454 A81 2.08330 -0.00001 -0.00002 -0.00000 -0.00002 2.08328 A82 2.04344 0.00001 0.00001 -0.00001 0.00000 2.04344 A83 2.15645 0.00000 0.00001 0.00001 0.00002 2.15646 A84 3.14193 -0.00014 -0.00057 -0.00151 -0.00208 3.13985 A85 3.14394 -0.00002 -0.00043 0.00074 0.00031 3.14426 D1 -0.00141 0.00002 -0.00002 0.00054 0.00052 -0.00088 D2 3.11940 0.00002 -0.00002 0.00047 0.00045 3.11985 D3 0.00776 -0.00002 0.00003 -0.00063 -0.00060 0.00716 D4 -3.11229 -0.00001 -0.00004 -0.00032 -0.00036 -3.11265 D5 1.27713 -0.00000 0.00093 -0.00032 0.00061 1.27774 D6 -0.81894 0.00001 0.00090 -0.00022 0.00068 -0.81827 D7 -2.91907 -0.00001 0.00092 -0.00033 0.00059 -2.91848 D8 -0.00307 -0.00000 -0.00009 0.00005 -0.00004 -0.00310 D9 3.14085 -0.00000 0.00023 -0.00001 0.00023 3.14108 D10 0.00232 -0.00000 0.00009 -0.00007 0.00002 0.00234 D11 -3.13163 0.00001 -0.00010 0.00016 0.00007 -3.13156 D12 3.14132 0.00000 -0.00027 -0.00001 -0.00027 3.14105 D13 0.00737 0.00001 -0.00046 0.00023 -0.00022 0.00714 D14 -1.64595 0.00000 0.00019 0.00013 0.00032 -1.64563 D15 2.48316 0.00000 0.00031 0.00001 0.00032 2.48348 D16 0.45213 0.00000 0.00029 0.00006 0.00035 0.45247 D17 1.49850 -0.00000 0.00059 0.00005 0.00064 1.49914 D18 -0.65557 -0.00000 0.00071 -0.00006 0.00064 -0.65493 D19 -2.68661 -0.00000 0.00068 -0.00001 0.00067 -2.68594 D20 0.00293 0.00000 0.00006 -0.00002 0.00004 0.00297 D21 3.13755 0.00000 0.00002 0.00002 0.00004 3.13759 D22 -0.00160 -0.00000 -0.00001 -0.00002 -0.00003 -0.00164 D23 -3.13610 -0.00000 0.00003 -0.00006 -0.00003 -3.13613 D24 -0.00050 0.00000 -0.00005 0.00006 0.00001 -0.00049 D25 3.13316 -0.00001 0.00015 -0.00019 -0.00004 3.13312 D26 -0.00538 -0.00001 -0.00001 -0.00029 -0.00030 -0.00568 D27 -3.12568 -0.00001 -0.00000 -0.00022 -0.00023 -3.12591 D28 0.01170 -0.00001 0.00003 -0.00021 -0.00018 0.01152 D29 3.13728 0.00000 -0.00001 0.00011 0.00009 3.13737 D30 0.92846 0.00001 0.00067 -0.00029 0.00038 0.92884 D31 3.03894 0.00000 0.00070 -0.00039 0.00031 3.03926 D32 -1.12130 0.00000 0.00070 -0.00041 0.00028 -1.12102 D33 3.06617 0.00000 0.00050 -0.00013 0.00037 3.06654 D34 -1.10653 -0.00000 0.00053 -0.00023 0.00030 -1.10622 D35 1.01641 -0.00000 0.00052 -0.00025 0.00027 1.01668 D36 -1.13744 0.00000 0.00055 -0.00028 0.00028 -1.13717 D37 0.97304 -0.00000 0.00058 -0.00038 0.00021 0.97325 D38 3.09599 -0.00000 0.00058 -0.00040 0.00017 3.09616 D39 -1.07834 -0.00001 0.00008 -0.00005 0.00003 -1.07831 D40 1.06880 -0.00001 0.00007 -0.00012 -0.00005 1.06875 D41 3.12302 -0.00002 0.00012 -0.00018 -0.00006 3.12296 D42 3.09957 -0.00001 0.00008 0.00003 0.00011 3.09968 D43 -1.03648 -0.00000 0.00007 -0.00004 0.00003 -1.03644 D44 1.01774 -0.00001 0.00012 -0.00010 0.00002 1.01777 D45 0.98088 0.00001 0.00006 0.00013 0.00019 0.98106 D46 3.12801 0.00002 0.00005 0.00006 0.00011 3.12812 D47 -1.10095 0.00001 0.00010 -0.00001 0.00010 -1.10085 D48 -0.01607 0.00000 0.00005 0.00008 0.00012 -0.01595 D49 3.13702 0.00001 0.00003 0.00011 0.00013 3.13715 D50 2.06592 0.00000 0.00002 0.00010 0.00012 2.06604 D51 -1.06418 0.00000 0.00000 0.00013 0.00013 -1.06405 D52 -2.11222 -0.00001 0.00004 0.00002 0.00006 -2.11216 D53 1.04086 -0.00000 0.00002 0.00005 0.00007 1.04094 D54 1.02921 -0.00002 -0.00003 0.00019 0.00016 1.02937 D55 3.12271 -0.00001 -0.00006 0.00021 0.00015 3.12286 D56 -1.07472 -0.00002 -0.00000 0.00008 0.00008 -1.07464 D57 -1.13039 0.00002 -0.00009 0.00044 0.00036 -1.13003 D58 0.96311 0.00002 -0.00012 0.00047 0.00035 0.96346 D59 3.04887 0.00001 -0.00006 0.00034 0.00028 3.04914 D60 3.10231 0.00001 -0.00013 0.00047 0.00034 3.10265 D61 -1.08737 0.00001 -0.00016 0.00050 0.00033 -1.08704 D62 0.99838 -0.00000 -0.00010 0.00037 0.00026 0.99864 D63 2.32279 0.00001 -0.00093 0.00061 -0.00032 2.32248 D64 -0.84191 0.00000 -0.00093 0.00054 -0.00039 -0.84230 D65 -1.78754 0.00001 -0.00090 0.00049 -0.00041 -1.78795 D66 1.33095 0.00001 -0.00091 0.00041 -0.00049 1.33046 D67 0.27038 0.00001 -0.00089 0.00049 -0.00040 0.26998 D68 -2.89432 0.00000 -0.00090 0.00042 -0.00048 -2.89480 D69 -0.01249 0.00002 -0.00004 0.00061 0.00057 -0.01192 D70 -3.13681 0.00001 0.00000 0.00027 0.00027 -3.13654 D71 3.10525 0.00001 0.00003 0.00027 0.00030 3.10555 D72 -0.01907 -0.00000 0.00008 -0.00008 0.00000 -0.01907 D73 2.86533 0.00001 0.00096 0.00051 0.00147 2.86680 D74 -0.27973 0.00001 0.00095 0.00055 0.00151 -0.27823 D75 -0.29445 0.00002 0.00091 0.00087 0.00179 -0.29266 D76 2.84368 0.00002 0.00090 0.00092 0.00182 2.84550 D77 3.12678 0.00000 0.00003 0.00005 0.00008 3.12686 D78 -0.03270 0.00001 0.00005 0.00016 0.00021 -0.03249 D79 -0.01140 0.00000 0.00004 0.00001 0.00005 -0.01135 D80 3.11230 0.00000 0.00006 0.00012 0.00018 3.11248 D81 -3.12869 -0.00000 -0.00002 -0.00006 -0.00008 -3.12877 D82 0.00583 -0.00000 -0.00002 -0.00006 -0.00008 0.00575 D83 0.00953 -0.00000 -0.00004 -0.00002 -0.00005 0.00948 D84 -3.13913 -0.00000 -0.00003 -0.00002 -0.00005 -3.13918 D85 0.00555 -0.00000 -0.00003 0.00002 -0.00001 0.00554 D86 3.13781 0.00000 0.00000 0.00004 0.00004 3.13785 D87 -3.11840 -0.00000 -0.00005 -0.00009 -0.00014 -3.11854 D88 0.01385 -0.00000 -0.00002 -0.00007 -0.00009 0.01376 D89 3.14142 -0.00000 0.00004 -0.00007 -0.00003 3.14139 D90 0.00235 0.00000 0.00001 -0.00004 -0.00003 0.00232 D91 0.00912 -0.00000 0.00000 -0.00008 -0.00008 0.00905 D92 -3.12994 -0.00000 -0.00003 -0.00006 -0.00008 -3.13002 D93 3.13993 0.00000 -0.00003 0.00006 0.00003 3.13996 D94 0.00016 0.00000 -0.00003 0.00005 0.00002 0.00019 D95 -0.00419 0.00000 -0.00000 0.00003 0.00003 -0.00416 D96 3.13923 0.00000 0.00000 0.00003 0.00003 3.13925 D97 -0.00185 0.00000 0.00002 -0.00000 0.00001 -0.00184 D98 -3.13635 -0.00000 0.00001 -0.00000 0.00001 -3.13634 D99 3.13791 0.00000 0.00001 0.00000 0.00002 3.13793 D100 0.00342 -0.00000 0.00001 0.00001 0.00002 0.00343 D101 -3.13241 0.00000 -0.00002 -0.00001 -0.00003 -3.13244 D102 0.00773 0.00000 -0.00005 0.00010 0.00005 0.00778 D103 -0.00158 -0.00000 -0.00000 -0.00004 -0.00004 -0.00162 D104 3.13857 0.00000 -0.00003 0.00007 0.00004 3.13861 D105 -0.00848 -0.00000 -0.00003 0.00009 0.00006 -0.00842 D106 3.13256 0.00000 0.00002 0.00003 0.00005 3.13261 D107 -3.13898 0.00000 -0.00005 0.00012 0.00007 -3.13891 D108 0.00206 0.00001 0.00000 0.00005 0.00005 0.00212 D109 -3.14116 0.00000 -0.00000 0.00002 0.00001 -3.14114 D110 0.00049 -0.00000 0.00002 -0.00004 -0.00002 0.00047 D111 0.00189 -0.00000 0.00003 -0.00009 -0.00006 0.00183 D112 -3.13964 -0.00001 0.00005 -0.00015 -0.00010 -3.13974 D113 -3.14128 0.00000 -0.00001 0.00004 0.00003 -3.14125 D114 -0.00038 -0.00000 0.00003 -0.00005 -0.00003 -0.00041 D115 0.00025 0.00000 -0.00003 0.00010 0.00007 0.00032 D116 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D117 0.00016 -0.00000 0.00003 -0.00008 -0.00005 0.00011 D118 -3.14068 -0.00000 0.00005 -0.00012 -0.00007 -3.14074 D119 -3.14073 0.00000 -0.00001 0.00001 0.00001 -3.14072 D120 0.00162 -0.00000 0.00001 -0.00002 -0.00001 0.00161 D121 3.13969 0.00000 0.00003 -0.00006 -0.00003 3.13966 D122 -0.00137 -0.00000 -0.00002 0.00001 -0.00001 -0.00138 D123 -0.00265 0.00000 0.00001 -0.00003 -0.00001 -0.00266 D124 3.13948 -0.00000 -0.00004 0.00004 0.00000 3.13948 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-3.031457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938841 8.046197 6.738865 2 9 0 -2.011794 10.799797 2.734098 3 9 0 2.404476 9.319015 -0.076150 4 8 0 1.115662 8.457077 4.465180 5 7 0 1.105267 11.279580 5.075521 6 7 0 2.085226 11.096337 6.000493 7 7 0 2.655180 12.749501 4.566824 8 7 0 -0.476895 7.368070 6.511083 9 7 0 3.722351 4.058842 11.975915 10 6 0 2.987999 11.996184 5.651534 11 6 0 1.468489 12.271492 4.233829 12 6 0 -0.103443 10.471398 5.095908 13 6 0 -0.040220 9.216222 4.167444 14 6 0 -1.336867 8.348787 4.390756 15 6 0 -1.380731 7.116280 3.464619 16 6 0 -1.448055 7.906275 5.830784 17 6 0 -2.154806 7.325629 8.097149 18 6 0 -0.847584 7.036249 7.802655 19 6 0 2.956045 4.565452 11.273844 20 6 0 0.133901 6.411338 8.706817 21 6 0 -0.083993 6.358312 10.093106 22 6 0 0.834681 5.753825 10.936726 23 6 0 2.005750 5.189645 10.407480 24 6 0 2.238958 5.244654 9.025982 25 6 0 1.311838 5.850173 8.190031 26 6 0 0.077114 9.646175 2.700699 27 6 0 1.198944 9.285541 1.947294 28 6 0 1.302629 9.686938 0.626214 29 6 0 0.333179 10.445597 -0.007634 30 6 0 -0.789479 10.813695 0.728944 31 6 0 -0.891667 10.412113 2.049897 32 1 0 3.910527 12.117124 6.198640 33 1 0 0.849943 12.609077 3.417082 34 1 0 0.962798 8.009149 5.316887 35 1 0 -2.199023 8.979562 4.168144 36 1 0 -2.699630 7.142613 9.009190 37 1 0 -0.970930 6.806860 10.523244 38 1 0 0.656584 5.722610 12.004285 39 1 0 3.142523 4.812245 8.614716 40 1 0 1.494007 5.885744 7.124386 41 1 0 1.981521 8.695194 2.401364 42 1 0 0.452845 10.739105 -1.042347 43 1 0 -1.582443 11.405705 0.289996 44 1 0 -0.948951 11.102297 4.823441 45 1 0 -0.232931 10.149385 6.127700 46 1 0 -0.511915 6.477565 3.628614 47 1 0 -2.281811 6.531930 3.661840 48 1 0 -1.395788 7.420456 2.416872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947716 0.000000 3 F 8.753030 5.440004 0.000000 4 O 4.666633 4.273870 4.798714 0.000000 5 N 5.438409 3.927916 5.663168 2.887758 0.000000 6 N 5.923664 5.248128 6.339273 3.203581 1.359953 7 N 7.624428 5.379673 5.778261 4.561288 2.195831 8 N 2.563770 5.329004 7.449841 2.812098 4.456904 9 N 9.364677 12.795784 13.215842 9.085727 10.324903 10 C 7.205006 5.911066 6.349337 4.175926 2.095231 11 C 6.599461 4.065396 5.307458 3.837678 1.350654 12 C 4.076812 3.054144 5.862408 2.437524 1.454150 13 C 4.047612 2.906767 4.898489 1.414571 2.528674 14 C 2.858583 3.034385 5.906965 2.456047 3.875883 15 C 3.743413 3.807913 5.631773 3.005135 5.109624 16 C 1.751180 4.275481 7.192336 2.956502 4.297565 17 C 1.725939 6.391605 9.568880 5.016706 5.949121 18 C 2.554408 6.419498 8.823972 4.124540 5.408950 19 C 8.211656 11.682198 12.317586 8.055411 9.323310 20 C 3.998417 7.715954 9.526311 4.810445 6.150581 21 C 4.716995 8.808984 10.879890 6.125156 7.128070 22 C 6.092329 10.042279 11.681535 7.019076 8.059833 23 C 6.787312 10.319654 11.274624 6.839539 8.144198 24 C 6.315786 9.408311 9.973797 5.690551 7.301489 25 C 4.999668 8.081616 9.030861 4.550708 6.262691 26 C 5.287977 2.386523 3.637930 2.367685 3.060211 27 C 6.451077 3.636052 2.355579 2.651987 3.710899 28 C 7.618832 4.082527 1.357479 4.035489 4.729883 29 C 7.872642 3.625113 2.358847 4.957072 5.208657 30 C 6.956864 2.348380 3.617125 4.810683 4.764435 31 C 5.636923 1.368617 4.071793 3.699342 3.727552 32 H 7.986121 6.986579 7.033533 4.920579 3.135660 33 H 6.797720 3.453911 5.044179 4.290480 2.140834 34 H 4.152853 4.827703 5.734023 0.974377 3.282419 35 H 2.833215 2.324822 6.270683 3.368733 4.126953 36 H 2.455211 7.295539 10.645751 6.077194 6.860429 37 H 4.441864 8.814632 11.404009 6.616436 7.348027 38 H 6.786073 10.901121 12.725021 8.032818 8.893200 39 H 7.138645 9.848829 9.817679 5.883163 7.648708 40 H 4.946345 7.464127 8.028949 3.718370 5.782944 41 H 6.591288 4.526216 2.589617 2.250722 3.820732 42 H 8.905198 4.509951 2.599819 5.998319 6.176251 43 H 7.396893 2.554427 4.514849 5.779822 5.490076 44 H 4.119255 2.363577 6.199319 3.374636 2.077205 45 H 3.481217 3.886377 6.792141 2.728842 2.043329 46 H 4.245496 4.661704 5.504948 2.695796 5.269550 47 H 3.491816 4.375877 6.610726 3.986775 6.000914 48 H 4.631650 3.449644 4.925616 3.402577 5.311923 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.552488 6.523024 0.000000 9 N 9.376150 11.470006 7.645197 0.000000 10 C 1.321550 1.361928 5.844977 10.175386 0.000000 11 C 2.209628 1.321974 5.745777 11.509449 2.096328 12 C 2.449304 3.616584 3.431157 10.153427 3.491518 13 C 3.378228 4.461922 3.016454 10.086016 4.370448 14 C 4.674505 5.944218 2.489406 10.076405 5.796337 15 C 5.855285 7.016880 3.187674 10.384196 6.905205 16 C 4.763336 6.472324 1.302161 8.904969 6.036395 17 C 6.049139 8.063346 2.309284 7.762583 7.365023 18 C 5.322920 7.441855 1.384079 6.867704 6.628723 19 C 8.439135 10.585522 6.505662 1.156193 9.318110 20 C 5.751615 7.979267 2.471771 5.394276 6.976470 21 C 6.626000 8.882013 3.742308 4.829161 7.807067 22 C 7.380562 9.634799 4.890024 3.505927 8.457960 23 C 7.369997 9.575303 5.107932 2.585619 8.361387 24 C 6.589341 8.739569 4.267255 3.508377 7.584927 25 C 5.737110 7.907775 2.884864 4.832428 6.857618 26 C 4.126030 4.445164 4.473893 11.425222 4.764789 27 C 4.526908 4.580566 5.226213 11.587027 4.926428 28 C 5.610859 5.170793 6.570810 12.897528 5.781602 29 C 6.292116 5.623641 7.254038 13.995806 6.440385 30 C 6.011076 5.508389 6.738188 13.873680 6.316605 31 C 4.993722 4.937452 5.416679 12.656186 5.525656 32 H 2.100712 2.153745 6.473068 9.917068 1.079357 33 H 3.238567 2.144879 6.229085 12.434262 3.152727 34 H 3.355278 5.088977 1.977323 8.219654 4.484403 35 H 5.117912 6.159113 3.324454 10.965283 6.181071 36 H 6.897756 8.935647 3.351405 7.717055 8.196348 37 H 6.942260 9.162019 4.081233 5.629276 8.144677 38 H 8.183121 10.425325 5.845304 3.488245 9.227712 39 H 6.887804 8.923170 4.904865 3.493061 7.772599 40 H 5.363110 7.416239 2.541237 5.642731 6.460556 41 H 4.327814 4.645476 4.969393 10.779531 4.740584 42 H 7.238361 6.352540 8.323617 14.993023 7.267412 43 H 6.793915 6.168833 7.498444 14.787763 7.069914 44 H 3.254491 3.971007 4.124976 11.072001 4.121206 45 H 2.507339 4.187854 2.818193 9.324193 3.743232 46 H 5.805515 7.088576 3.017093 9.667299 6.840815 47 H 6.736031 7.990687 3.474916 10.549406 7.847792 48 H 6.202572 7.030744 4.196388 11.352140 7.114626 11 12 13 14 15 11 C 0.000000 12 C 2.540568 0.000000 13 C 3.408121 1.562533 0.000000 14 C 4.825169 2.554222 1.575945 0.000000 15 C 5.940197 3.943271 2.588568 1.542312 0.000000 16 C 5.487405 2.987957 2.542569 1.510583 2.495468 17 C 7.246728 4.807432 4.846483 3.931059 4.701421 18 C 6.745997 4.436268 4.314959 3.688253 4.371408 19 C 10.543134 9.077861 9.006008 8.950956 9.289690 20 C 7.492006 5.438666 5.338875 4.954316 5.501971 21 C 8.468000 6.472236 6.578984 6.168345 6.796535 22 C 9.370727 7.566421 7.653549 7.368797 7.911809 23 C 9.410375 7.781928 7.703074 7.573257 7.961375 24 C 8.540188 6.946307 6.676331 6.626272 6.894483 25 C 7.543832 5.738670 5.416599 5.262432 5.584127 26 C 3.343456 2.539807 1.532961 2.557118 3.018154 27 C 3.770517 3.607802 2.543502 3.643947 3.696307 28 C 4.440981 4.750850 3.816429 4.788461 4.676028 29 C 4.755295 5.122250 4.368303 5.150874 5.106699 30 C 4.416764 4.433755 3.864789 4.447952 4.637281 31 C 3.714456 3.146902 2.576650 3.152005 3.619825 32 H 3.138130 4.476202 5.305600 6.708498 7.776935 33 H 1.078720 2.880463 3.587046 4.886742 5.928658 34 H 4.426771 2.692280 1.945325 2.502305 3.117730 35 H 4.928667 2.734552 2.171736 1.091213 2.153223 36 H 8.153691 5.756281 5.900407 4.964061 5.699338 37 H 8.681573 6.605857 6.860571 6.333944 7.077278 38 H 10.194461 8.417500 8.608538 8.296775 8.889256 39 H 8.811068 7.412443 7.021616 7.100274 7.231314 40 H 7.009547 5.262585 4.710567 4.642538 4.813755 41 H 4.051054 3.842206 2.734584 3.884505 3.863705 42 H 5.587286 6.169221 5.450157 6.199621 6.066267 43 H 5.060789 5.114407 4.712419 5.120673 5.340232 44 H 2.749304 1.089566 2.193946 2.814162 4.233339 45 H 3.314350 1.088602 2.179571 2.734557 4.196328 46 H 6.152875 4.274401 2.830737 2.182401 1.090729 47 H 6.880007 4.724537 3.533523 2.173754 1.091928 48 H 5.919288 4.260943 2.850761 2.182083 1.091110 16 17 18 19 20 16 C 0.000000 17 C 2.443984 0.000000 18 C 2.237362 1.370875 0.000000 19 C 7.757841 6.620481 5.711531 0.000000 20 C 3.606797 2.538858 1.473545 4.238092 0.000000 21 C 4.735424 3.034438 2.507755 3.721602 1.404311 22 C 5.992876 4.412573 3.781141 2.454805 2.428150 23 C 6.344682 5.216348 4.282123 1.429428 2.808667 24 C 5.557660 4.949581 3.772676 2.455282 2.427814 25 C 4.172603 3.768716 2.493981 3.723416 1.403393 26 C 3.892406 6.283954 5.804889 10.373081 6.822085 27 C 4.898007 7.273899 6.597942 10.599583 7.422028 28 C 6.150168 8.564141 7.946752 11.930441 8.797250 29 C 6.611208 9.033924 8.603399 12.989506 9.605030 30 C 5.908941 8.265662 8.019343 12.816567 9.158593 31 C 4.569890 6.905878 6.670279 11.578839 7.834064 32 H 6.825025 7.959336 7.143373 9.148578 7.287651 33 H 5.763948 7.671139 7.291862 11.439592 8.179607 34 H 2.467162 4.232791 3.225378 7.163618 3.838189 35 H 2.116665 4.263160 4.337340 9.825989 5.712955 36 H 3.500269 1.078028 2.212942 6.614913 2.941953 37 H 4.843092 2.748931 2.733027 4.583497 2.162521 38 H 6.878228 5.073391 4.652082 2.675833 3.408936 39 H 6.196508 5.886142 4.639676 2.677058 3.408429 40 H 3.796273 4.041457 2.695693 4.593334 2.151796 41 H 4.913788 7.171254 6.319010 9.834905 6.956179 42 H 7.673218 10.098616 9.676586 14.002448 10.671339 43 H 6.554723 8.827585 8.721938 13.712470 9.936418 44 H 3.387979 5.141447 5.041699 9.979330 6.185327 45 H 2.568312 3.942833 3.588159 8.236059 4.556249 46 H 2.786955 4.835918 4.224621 8.610021 5.119531 47 H 2.699683 4.507555 4.411088 9.446945 5.594818 48 H 3.448702 5.731548 5.427228 10.273044 6.551463 21 22 23 24 25 21 C 0.000000 22 C 1.386024 0.000000 23 C 2.414879 1.403497 0.000000 24 C 2.788385 2.425323 1.402122 0.000000 25 C 2.414177 2.789498 2.415552 1.387450 0.000000 26 C 8.092199 9.140921 9.109049 8.003510 6.787263 27 C 8.750363 9.665174 9.434089 8.216947 7.126447 28 C 10.130376 11.045135 10.788567 9.548125 8.481283 29 C 10.904351 11.918190 11.785462 10.596605 9.448672 30 C 10.394021 11.508214 11.537647 10.441575 9.204341 31 C 9.043165 10.181142 10.272214 9.228716 7.960400 32 H 8.017916 8.508929 8.326612 7.617011 7.070608 33 H 9.193127 10.175449 10.259118 9.360761 8.287168 34 H 5.160747 6.056855 5.911978 4.798792 3.610812 35 H 6.815385 8.088414 8.424541 7.565963 6.188279 36 H 2.937951 4.258577 5.282982 5.290763 4.293402 37 H 1.082991 2.130747 3.389604 3.871132 3.401495 38 H 2.145968 1.082763 2.157334 3.406264 3.872230 39 H 3.871223 3.406529 2.156081 1.082843 2.146872 40 H 3.395100 3.871182 3.394869 2.140564 1.081688 41 H 8.300016 9.100511 8.739985 7.473826 6.484696 42 H 11.978224 12.980639 12.818211 11.608206 10.482190 43 H 11.127555 12.293864 12.404757 11.352493 10.082229 44 H 7.143032 8.316234 8.652814 7.882645 6.635502 45 H 5.488065 6.602081 6.922949 6.210206 5.012259 46 H 6.479737 7.466299 7.345093 6.182148 4.952395 47 H 6.798656 7.952480 8.104848 7.132212 5.820964 48 H 7.859613 8.963289 8.966425 7.850212 6.567068 26 27 28 29 30 26 C 0.000000 27 C 1.398635 0.000000 28 C 2.409779 1.384602 0.000000 29 C 2.835438 2.432494 1.384616 0.000000 30 C 2.449878 2.788092 2.378455 1.392265 0.000000 31 C 1.395973 2.377046 2.714349 2.394745 1.384424 32 H 5.747716 5.783121 6.615049 7.355900 7.328476 33 H 3.144719 3.650749 4.066050 4.083671 3.624526 34 H 3.210721 3.610969 4.993282 5.889246 5.655543 35 H 2.789008 4.070869 5.030627 5.098865 4.144750 36 H 7.333157 8.346340 9.631508 10.070290 9.256781 37 H 8.387629 9.186900 10.555336 11.217865 10.583759 38 H 10.113697 10.683244 12.066224 12.911135 12.455664 39 H 8.230383 8.260895 9.537505 10.675766 10.661305 40 H 5.976407 6.200642 7.530733 8.544326 8.390512 41 H 2.149589 1.080331 2.143737 3.403559 3.868265 42 H 3.917404 3.406973 2.147856 1.082172 2.164810 43 H 3.414902 3.870122 3.375032 2.163329 1.082563 44 H 2.771125 4.023217 4.968859 5.041269 4.107752 45 H 3.477597 4.502475 5.730458 6.168512 5.467871 46 H 3.353814 3.693048 4.754687 5.448097 5.223710 47 H 4.023288 4.757909 5.658384 5.968250 5.400227 48 H 2.683994 3.229811 3.952828 4.244884 3.838071 31 32 33 34 35 31 C 0.000000 32 H 6.571164 0.000000 33 H 3.119143 4.164883 0.000000 34 H 4.459428 5.132451 4.978084 0.000000 35 H 2.871994 7.161969 4.799340 3.501203 0.000000 36 H 7.898741 8.737226 8.587978 5.272321 5.201991 37 H 9.208785 8.410096 9.353012 5.682513 6.827601 38 H 11.112081 9.229489 11.009126 7.074131 8.953621 39 H 9.525232 7.732303 9.646859 5.084002 8.103743 40 H 7.206240 6.747346 7.704682 2.838677 5.652393 41 H 3.365494 5.463514 4.198884 3.163657 4.547453 42 H 3.387715 8.141645 4.851905 6.939205 6.105539 43 H 2.135802 8.098821 4.140444 6.579093 4.615883 44 H 2.858702 5.151268 2.735736 3.669582 2.549136 45 H 4.139013 4.587512 3.817086 2.582207 3.012285 46 H 4.256433 7.613649 6.284492 2.714921 3.065520 47 H 4.425684 8.716352 6.841016 3.930502 2.500820 48 H 3.055948 8.032275 5.741560 3.784121 2.478498 36 37 38 39 40 36 H 0.000000 37 H 2.322389 0.000000 38 H 4.717115 2.453138 0.000000 39 H 6.302140 4.953934 4.300911 0.000000 40 H 4.766424 4.298442 4.953918 2.468012 0.000000 41 H 8.245425 8.845773 10.139418 7.418285 5.517030 42 H 11.131318 12.298478 13.979318 11.645638 9.556917 43 H 9.769667 11.235777 13.211184 11.623251 9.308244 44 H 6.021998 7.137157 9.115004 8.407061 6.202807 45 H 4.840275 5.571169 7.410926 6.787046 4.706839 46 H 5.846279 6.917734 8.490419 6.402298 4.073623 47 H 5.398301 6.990913 8.881754 7.543984 5.163680 48 H 6.725760 8.140655 9.950547 8.112478 5.732970 41 42 43 44 45 41 H 0.000000 42 H 4.286440 0.000000 43 H 4.950412 2.522278 0.000000 44 H 4.499807 6.041887 4.587536 0.000000 45 H 4.572094 7.226868 6.121953 1.766867 0.000000 46 H 3.555453 6.396043 6.048054 4.796535 4.450339 47 H 4.944139 6.878084 5.967590 4.900417 4.833669 48 H 3.609905 5.137808 4.521134 4.421220 4.750740 46 47 48 46 H 0.000000 47 H 1.771042 0.000000 48 H 1.771607 1.767614 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): 0.2263185 0.0706432 0.0648601 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 3101.1183961948 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000701 -0.000092 0.000303 Rot= 1.000000 0.000008 -0.000004 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 3.11D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2226 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2792 375. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544646 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027354 0.000009454 0.000011374 2 9 0.000006928 -0.000009846 -0.000003638 3 9 0.000017168 -0.000003489 -0.000003783 4 8 0.000027925 -0.000003402 -0.000028471 5 7 0.000020415 0.000051397 -0.000010901 6 7 0.000005913 -0.000014776 0.000027492 7 7 0.000012431 0.000036132 -0.000032695 8 7 -0.000022664 0.000010258 0.000006249 9 7 0.000050641 -0.000003580 0.000014178 10 6 -0.000051124 -0.000036505 0.000009173 11 6 0.000020697 -0.000009482 -0.000002798 12 6 -0.000024121 -0.000037564 0.000003446 13 6 0.000017730 0.000028782 -0.000025826 14 6 -0.000067163 -0.000005305 -0.000015500 15 6 0.000020339 -0.000000991 -0.000002253 16 6 0.000055380 -0.000016526 -0.000009845 17 6 0.000002040 0.000003140 -0.000032731 18 6 0.000011931 -0.000008117 0.000014381 19 6 -0.000078814 -0.000003174 -0.000006431 20 6 -0.000004224 0.000001817 -0.000006578 21 6 -0.000010766 -0.000000268 -0.000009481 22 6 0.000019887 -0.000010121 0.000030076 23 6 0.000016779 0.000010246 -0.000012807 24 6 0.000026004 -0.000012607 0.000005156 25 6 -0.000007304 0.000011071 -0.000001254 26 6 -0.000024709 0.000006806 0.000010325 27 6 -0.000013311 0.000018267 0.000000439 28 6 0.000011340 -0.000004224 0.000016361 29 6 -0.000024232 0.000003588 0.000006604 30 6 0.000008854 -0.000002820 -0.000016592 31 6 0.000005095 0.000000683 0.000038606 32 1 -0.000004837 0.000001719 -0.000003520 33 1 -0.000009090 -0.000000288 0.000012726 34 1 0.000005199 -0.000007649 0.000035882 35 1 0.000001499 -0.000002988 0.000004751 36 1 0.000002035 0.000002437 -0.000004384 37 1 0.000003484 -0.000009873 -0.000002586 38 1 0.000000265 0.000000159 -0.000008993 39 1 -0.000007231 0.000005249 0.000001338 40 1 -0.000001227 -0.000000467 0.000003094 41 1 0.000008683 -0.000007288 -0.000005092 42 1 -0.000002071 0.000004003 -0.000003122 43 1 0.000005604 0.000000092 -0.000002602 44 1 0.000006457 0.000001567 0.000003055 45 1 0.000003586 0.000004573 -0.000006526 46 1 -0.000005744 -0.000005213 -0.000005731 47 1 -0.000004712 0.000001347 0.000000098 48 1 -0.000003607 0.000003773 0.000009333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078814 RMS 0.000018265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000010498 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= -2.16D-07 DEPred=-3.03D-07 R= 7.11D-01 Trust test= 7.11D-01 RLast= 4.81D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00233 0.00292 0.00653 0.00860 Eigenvalues --- 0.00934 0.01019 0.01259 0.01548 0.01566 Eigenvalues --- 0.01750 0.01768 0.01909 0.02040 0.02052 Eigenvalues --- 0.02058 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 --- 0.02296 0.02324 0.02432 0.02476 0.02511 Eigenvalues --- 0.02826 0.04226 0.04368 0.04743 0.05068 Eigenvalues --- 0.05420 0.05467 0.05582 0.05707 0.05984 Eigenvalues --- 0.06896 0.07937 0.08445 0.09737 0.12853 Eigenvalues --- 0.15644 0.15844 0.15967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16025 0.16100 0.16329 0.17412 Eigenvalues --- 0.18410 0.19162 0.20645 0.22038 0.22195 Eigenvalues --- 0.22411 0.22897 0.23031 0.23615 0.23801 Eigenvalues --- 0.24119 0.24307 0.24653 0.24969 0.24995 Eigenvalues --- 0.25002 0.25013 0.25210 0.25326 0.25784 Eigenvalues --- 0.26139 0.27065 0.28309 0.28699 0.29409 Eigenvalues --- 0.29971 0.32161 0.33330 0.34579 0.34694 Eigenvalues --- 0.34744 0.34812 0.35006 0.35016 0.35409 Eigenvalues --- 0.35596 0.35645 0.35675 0.35702 0.35729 Eigenvalues --- 0.35774 0.35922 0.36126 0.36230 0.36397 Eigenvalues --- 0.37584 0.37761 0.40981 0.41471 0.42159 Eigenvalues --- 0.42529 0.42889 0.43545 0.45197 0.45565 Eigenvalues --- 0.46238 0.46393 0.46433 0.46809 0.47102 Eigenvalues --- 0.47791 0.48184 0.48526 0.49314 0.50865 Eigenvalues --- 0.51186 0.51309 0.53267 0.54021 0.58882 Eigenvalues --- 0.63588 0.64359 1.30585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.22806689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16890 0.00918 -0.06110 -0.14789 0.03756 RFO-DIIS coefs: -0.03288 0.00512 0.00763 0.02077 -0.00729 Iteration 1 RMS(Cart)= 0.00087154 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30925 0.00002 -0.00002 0.00002 0.00001 3.30926 R2 3.26155 -0.00001 -0.00002 -0.00001 -0.00003 3.26152 R3 2.58631 -0.00001 0.00001 -0.00001 -0.00001 2.58630 R4 2.56526 0.00002 -0.00004 0.00004 0.00000 2.56527 R5 2.67315 0.00003 -0.00003 0.00008 0.00005 2.67320 R6 1.84131 0.00003 -0.00005 0.00007 0.00003 1.84133 R7 2.56994 -0.00001 0.00001 -0.00004 -0.00002 2.56992 R8 2.55237 -0.00000 0.00001 0.00000 0.00001 2.55238 R9 2.74794 0.00002 0.00001 0.00003 0.00004 2.74798 R10 2.49737 -0.00002 0.00001 -0.00003 -0.00002 2.49735 R11 2.57367 0.00003 -0.00000 0.00004 0.00004 2.57371 R12 2.49817 -0.00001 0.00002 -0.00003 -0.00001 2.49815 R13 2.46073 -0.00000 0.00001 0.00001 0.00001 2.46074 R14 2.61553 0.00000 0.00000 0.00000 0.00001 2.61554 R15 2.18489 0.00004 0.00000 0.00002 0.00003 2.18492 R16 2.03969 -0.00001 0.00001 -0.00002 -0.00001 2.03968 R17 2.03849 -0.00000 -0.00001 -0.00001 -0.00002 2.03847 R18 2.95276 -0.00001 0.00004 -0.00005 -0.00001 2.95275 R19 2.05898 -0.00001 -0.00003 0.00000 -0.00003 2.05896 R20 2.05716 -0.00001 -0.00000 -0.00002 -0.00002 2.05714 R21 2.97810 0.00003 -0.00003 0.00015 0.00012 2.97823 R22 2.89688 -0.00003 0.00009 -0.00012 -0.00003 2.89684 R23 2.91455 -0.00000 -0.00001 -0.00000 -0.00002 2.91453 R24 2.85459 -0.00000 -0.00003 0.00001 -0.00002 2.85457 R25 2.06209 -0.00000 -0.00002 -0.00001 -0.00002 2.06207 R26 2.06118 -0.00000 -0.00000 -0.00001 -0.00001 2.06117 R27 2.06345 0.00000 -0.00002 0.00001 -0.00000 2.06344 R28 2.06190 -0.00001 0.00001 -0.00002 -0.00001 2.06189 R29 2.59058 0.00000 0.00002 -0.00001 0.00001 2.59059 R30 2.03718 -0.00000 0.00000 -0.00001 -0.00001 2.03717 R31 2.78460 0.00001 0.00000 0.00003 0.00003 2.78463 R32 2.70123 -0.00001 -0.00003 -0.00001 -0.00005 2.70118 R33 2.65376 0.00001 0.00004 0.00000 0.00004 2.65380 R34 2.65203 -0.00000 0.00004 -0.00001 0.00004 2.65206 R35 2.61921 0.00002 -0.00004 0.00004 0.00000 2.61921 R36 2.04656 -0.00001 -0.00001 -0.00002 -0.00002 2.04653 R37 2.65223 -0.00001 0.00004 -0.00002 0.00002 2.65225 R38 2.04613 -0.00001 0.00001 -0.00002 -0.00001 2.04611 R39 2.64963 0.00000 0.00001 -0.00001 0.00001 2.64964 R40 2.62190 0.00002 -0.00002 0.00004 0.00001 2.62191 R41 2.04628 -0.00001 0.00001 -0.00002 -0.00001 2.04626 R42 2.04409 -0.00000 -0.00001 -0.00001 -0.00002 2.04408 R43 2.64304 0.00000 0.00000 -0.00001 -0.00000 2.64303 R44 2.63801 -0.00003 0.00002 -0.00005 -0.00004 2.63797 R45 2.61652 -0.00001 0.00002 -0.00002 -0.00000 2.61652 R46 2.04153 0.00001 -0.00001 0.00002 0.00001 2.04154 R47 2.61655 0.00001 0.00001 0.00002 0.00003 2.61658 R48 2.63100 -0.00001 -0.00002 -0.00001 -0.00003 2.63097 R49 2.04501 0.00000 0.00001 0.00001 0.00001 2.04502 R50 2.61618 0.00001 -0.00001 0.00002 0.00002 2.61620 R51 2.04575 -0.00000 -0.00000 -0.00001 -0.00001 2.04574 A1 1.55881 -0.00001 0.00001 -0.00004 -0.00003 1.55878 A2 1.87810 0.00001 -0.00001 0.00007 0.00006 1.87817 A3 1.90607 0.00002 -0.00006 0.00011 0.00005 1.90612 A4 2.11126 -0.00003 0.00007 -0.00012 -0.00005 2.11121 A5 2.26585 0.00001 -0.00001 0.00001 -0.00000 2.26585 A6 1.79353 -0.00003 0.00012 -0.00019 -0.00007 1.79346 A7 1.79259 -0.00003 0.00010 -0.00016 -0.00006 1.79253 A8 1.96803 0.00001 -0.00005 0.00005 -0.00000 1.96802 A9 2.00424 0.00003 -0.00014 0.00022 0.00008 2.00431 A10 2.12505 -0.00001 0.00006 -0.00010 -0.00004 2.12501 A11 2.15387 -0.00002 0.00008 -0.00012 -0.00004 2.15384 A12 1.92834 0.00001 -0.00003 0.00003 0.00000 1.92835 A13 2.15012 -0.00001 -0.00003 -0.00004 -0.00006 2.15006 A14 2.20469 0.00001 0.00005 0.00001 0.00006 2.20475 A15 1.98722 -0.00001 -0.00001 -0.00002 -0.00003 1.98719 A16 1.89621 -0.00000 0.00002 -0.00005 -0.00003 1.89619 A17 1.85101 0.00000 0.00009 -0.00003 0.00006 1.85107 A18 1.92617 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3.14116 0.00000 -0.00001 0.00004 0.00003 3.14119 D117 0.00011 -0.00000 0.00002 -0.00006 -0.00004 0.00006 D118 -3.14074 -0.00000 0.00003 -0.00010 -0.00006 -3.14081 D119 -3.14072 0.00000 -0.00001 0.00003 0.00002 -3.14070 D120 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D121 3.13966 0.00000 0.00002 0.00004 0.00006 3.13972 D122 -0.00138 -0.00000 0.00005 -0.00010 -0.00006 -0.00144 D123 -0.00266 0.00000 0.00001 0.00007 0.00008 -0.00258 D124 3.13948 -0.00000 0.00003 -0.00007 -0.00004 3.13944 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005046 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.077497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938833 8.046712 6.739120 2 9 0 -2.011775 10.799418 2.734218 3 9 0 2.404848 9.319255 -0.075844 4 8 0 1.115672 8.456758 4.465356 5 7 0 1.105519 11.279583 5.075082 6 7 0 2.085862 11.096302 5.999622 7 7 0 2.655085 12.749665 4.565786 8 7 0 -0.477032 7.368013 6.511180 9 7 0 3.723060 4.059409 11.975570 10 6 0 2.988401 11.996221 5.650283 11 6 0 1.468278 12.271604 4.233308 12 6 0 -0.103144 10.471311 5.095964 13 6 0 -0.040119 9.216073 4.167578 14 6 0 -1.337000 8.348875 4.390906 15 6 0 -1.381170 7.116416 3.464732 16 6 0 -1.448135 7.906422 5.830946 17 6 0 -2.154801 7.326133 8.097377 18 6 0 -0.847686 7.036325 7.802800 19 6 0 2.955829 4.565203 11.273897 20 6 0 0.133730 6.411247 8.706949 21 6 0 -0.084873 6.356817 10.093093 22 6 0 0.833798 5.752292 10.936694 23 6 0 2.005570 5.189438 10.407563 24 6 0 2.239499 5.245793 9.026237 25 6 0 1.312366 5.851357 8.190321 26 6 0 0.077248 9.646060 2.700863 27 6 0 1.199165 9.285595 1.947510 28 6 0 1.302900 9.687024 0.626446 29 6 0 0.333332 10.445534 -0.007438 30 6 0 -0.789376 10.813509 0.729097 31 6 0 -0.891560 10.411927 2.050060 32 1 0 3.911177 12.117142 6.196963 33 1 0 0.849253 12.609219 3.416948 34 1 0 0.962769 8.008811 5.317061 35 1 0 -2.199079 8.979769 4.168394 36 1 0 -2.699582 7.143476 9.009510 37 1 0 -0.972418 6.804190 10.523171 38 1 0 0.655106 5.719989 12.004114 39 1 0 3.143587 4.814409 8.615057 40 1 0 1.495084 5.887960 7.124814 41 1 0 1.981776 8.695270 2.401567 42 1 0 0.452987 10.739073 -1.042149 43 1 0 -1.582367 11.405439 0.290101 44 1 0 -0.948756 11.102138 4.823711 45 1 0 -0.232328 10.149389 6.127810 46 1 0 -0.512628 6.477334 3.628714 47 1 0 -2.282497 6.532426 3.661882 48 1 0 -1.396103 7.420682 2.417018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947329 0.000000 3 F 8.753172 5.440026 0.000000 4 O 4.666600 4.273853 4.798788 0.000000 5 N 5.438498 3.927814 5.662435 2.887942 0.000000 6 N 5.924054 5.248012 6.338054 3.203502 1.359941 7 N 7.624504 5.379376 5.777115 4.561680 2.195832 8 N 2.563797 5.328736 7.449930 2.812022 4.457267 9 N 9.364818 12.795259 13.215152 9.085068 10.324688 10 C 7.205296 5.910798 6.347850 4.175998 2.095154 11 C 6.599351 4.065141 5.306817 3.838128 1.350660 12 C 4.076735 3.054239 5.862154 2.437540 1.454168 13 C 4.047564 2.906704 4.898483 1.414597 2.528660 14 C 2.858545 3.033991 5.907192 2.456172 3.875957 15 C 3.743445 3.807337 5.632238 3.005326 5.109677 16 C 1.751183 4.275143 7.192478 2.956487 4.297755 17 C 1.725921 6.391217 9.568933 5.016562 5.949263 18 C 2.554446 6.419229 8.824045 4.124432 5.409316 19 C 8.211708 11.681979 12.317516 8.055222 9.323725 20 C 3.998468 7.715748 9.526381 4.810347 6.151060 21 C 4.716988 8.809240 10.880351 6.125560 7.129594 22 C 6.092351 10.042479 11.681926 7.019388 8.061220 23 C 6.787386 10.319455 11.274600 6.839380 8.144649 24 C 6.315947 9.407741 9.973379 5.689896 7.300970 25 C 4.999826 8.080983 9.030466 4.549964 6.262040 26 C 5.287927 2.386496 3.637942 2.367741 3.059845 27 C 6.451154 3.636029 2.355581 2.652073 3.710319 28 C 7.618905 4.082547 1.357480 4.035572 4.729225 29 C 7.872575 3.625111 2.358889 4.957133 5.208062 30 C 6.956703 2.348397 3.617152 4.810729 4.763973 31 C 5.636741 1.368613 4.071818 3.699368 3.727185 32 H 7.986549 6.986298 7.031735 4.920540 3.135577 33 H 6.797271 3.453546 5.044138 4.291045 2.140797 34 H 4.152853 4.827679 5.734132 0.974391 3.282817 35 H 2.833101 2.324450 6.270960 3.368872 4.126935 36 H 2.455147 7.295086 10.645791 6.077023 6.860459 37 H 4.441812 8.815322 11.404849 6.617267 7.350418 38 H 6.786030 10.901552 12.725631 8.033361 8.895136 39 H 7.138820 9.847962 9.816879 5.882105 7.647459 40 H 4.946573 7.463097 8.028133 3.716906 5.781243 41 H 6.591463 4.526206 2.589577 2.250833 3.820233 42 H 8.905133 4.509949 2.599883 5.998394 6.175635 43 H 7.396681 2.554478 4.514860 5.779870 5.489682 44 H 4.118837 2.363817 6.199271 3.374658 2.077190 45 H 3.481396 3.886571 6.791843 2.728709 2.043382 46 H 4.245474 4.661328 5.505627 2.696192 5.269913 47 H 3.491881 4.375051 6.611219 3.987002 6.000940 48 H 4.631684 3.448989 4.926070 3.402669 5.311735 6 7 8 9 10 6 N 0.000000 7 N 2.261307 0.000000 8 N 4.553049 6.523564 0.000000 9 N 9.376046 11.470223 7.645076 0.000000 10 C 1.321540 1.361951 5.845569 10.175557 0.000000 11 C 2.209663 1.321966 5.746141 11.509423 2.096289 12 C 2.449277 3.616602 3.431193 10.152896 3.491456 13 C 3.378082 4.461946 3.016404 10.085507 4.370305 14 C 4.674644 5.944264 2.489417 10.076251 5.796400 15 C 5.855379 7.016920 3.187728 10.384258 6.905235 16 C 4.763708 6.472561 1.302169 8.904896 6.036716 17 C 6.049626 8.063613 2.309261 7.762803 7.365496 18 C 5.323586 7.442440 1.384082 6.867733 6.629439 19 C 8.439790 10.586529 6.505670 1.156208 9.319126 20 C 5.752406 7.980100 2.471808 5.394285 6.977412 21 C 6.628071 8.884087 3.742514 4.829302 7.809383 22 C 7.382464 9.636844 4.890194 3.506131 8.460207 23 C 7.370714 9.576286 5.107964 2.585611 8.362413 24 C 6.588813 8.739360 4.267185 3.508137 7.584602 25 C 5.736454 7.907389 2.884737 4.832249 6.857130 26 C 4.125474 4.444720 4.473840 11.424658 4.764151 27 C 4.525981 4.579831 5.226265 11.586417 4.925382 28 C 5.609823 5.169775 6.570850 12.896893 5.780332 29 C 6.291234 5.622627 7.253978 13.995189 6.439241 30 C 6.010441 5.507558 6.738063 13.873108 6.315732 31 C 4.993240 4.936860 5.416534 12.655630 5.525006 32 H 2.100675 2.153738 6.473742 9.917397 1.079350 33 H 3.238568 2.144897 6.229249 12.434148 3.152698 34 H 3.355566 5.089601 1.977264 8.219046 4.484825 35 H 5.117990 6.158973 3.324432 10.965111 6.181013 36 H 6.898169 8.935798 3.351387 7.717468 8.196749 37 H 6.945343 9.165036 4.081589 5.629458 8.148024 38 H 8.185702 10.428086 5.845515 3.488651 9.230737 39 H 6.886324 8.922080 4.904699 3.492687 7.771254 40 H 5.361147 7.414662 2.540934 5.642456 6.458722 41 H 4.326867 4.644922 4.969534 10.778906 4.739590 42 H 7.237432 6.351429 8.323567 14.992408 7.266181 43 H 6.793386 6.168017 7.498293 14.787221 7.069123 44 H 3.254491 3.970963 4.124775 11.071359 4.121142 45 H 2.507405 4.187900 2.818316 9.323586 3.743249 46 H 5.805878 7.089051 3.017149 9.667338 6.841203 47 H 6.736212 7.990671 3.475113 10.549879 7.847876 48 H 6.202363 7.030461 4.196383 11.352088 7.114311 11 12 13 14 15 11 C 0.000000 12 C 2.540590 0.000000 13 C 3.408203 1.562528 0.000000 14 C 4.825166 2.554260 1.576011 0.000000 15 C 5.940204 3.943296 2.588623 1.542305 0.000000 16 C 5.487507 2.987952 2.542536 1.510573 2.495508 17 C 7.246753 4.807278 4.846347 3.930996 4.701477 18 C 6.746341 4.436263 4.314894 3.688256 4.371481 19 C 10.543781 9.077790 9.005890 8.950983 9.289849 20 C 7.492548 5.438699 5.338836 4.954359 5.502093 21 C 8.469597 6.473075 6.579444 6.168553 6.796510 22 C 9.372266 7.567108 7.653917 7.368985 7.911834 23 C 9.411014 7.781898 7.702989 7.573306 7.961542 24 C 8.539846 6.945578 6.675803 6.626217 6.894839 25 C 7.543330 5.737829 5.415994 5.262346 5.584505 26 C 3.343176 2.539702 1.532943 2.557153 3.018208 27 C 3.770085 3.607589 2.543493 3.644141 3.696678 28 C 4.440367 4.750649 3.816427 4.788620 4.676337 29 C 4.754635 5.122098 4.368271 5.150866 5.106711 30 C 4.416168 4.433683 3.864756 4.447827 4.637070 31 C 3.714001 3.146849 2.576607 3.151851 3.619587 32 H 3.138081 4.476129 5.305407 6.708579 7.776971 33 H 1.078712 2.880418 3.587181 4.886597 5.928571 34 H 4.427354 2.692390 1.945399 2.502468 3.117938 35 H 4.928478 2.734598 2.171854 1.091201 2.153183 36 H 8.153580 5.756024 5.900229 4.963981 5.699430 37 H 8.684008 6.607419 6.861481 6.334322 7.077154 38 H 10.196585 8.418583 8.609137 8.297015 8.889177 39 H 8.810002 7.411195 7.020733 7.100109 7.231770 40 H 7.008027 5.260957 4.709398 4.642311 4.814368 41 H 4.050816 3.842003 2.734609 3.884808 3.864260 42 H 5.586583 6.169069 5.450132 6.199613 6.066280 43 H 5.060194 5.114394 4.712397 5.120488 5.339895 44 H 2.749233 1.089553 2.193940 2.813985 4.233176 45 H 3.314363 1.088590 2.179571 2.734773 4.196515 46 H 6.153299 4.274618 2.830960 2.182474 1.090725 47 H 6.879899 4.724509 3.533547 2.173690 1.091927 48 H 5.919040 4.260849 2.850716 2.182033 1.091103 16 17 18 19 20 16 C 0.000000 17 C 2.443936 0.000000 18 C 2.237368 1.370881 0.000000 19 C 7.757857 6.620540 5.711539 0.000000 20 C 3.606833 2.538892 1.473563 4.238081 0.000000 21 C 4.735574 3.034313 2.507800 3.721565 1.404331 22 C 5.993009 4.412529 3.781193 2.454771 2.428184 23 C 6.344722 5.216427 4.282155 1.429404 2.808680 24 C 5.557650 4.949795 3.772733 2.455261 2.427857 25 C 4.172566 3.768932 2.494022 3.723385 1.403411 26 C 3.892371 6.283826 5.804824 10.372957 6.822043 27 C 4.898101 7.273888 6.597972 10.599502 7.422065 28 C 6.150249 8.564131 7.946779 11.930358 8.797285 29 C 6.611160 9.033797 8.603332 12.989391 9.604991 30 C 5.908806 8.265455 8.019215 12.816423 9.158503 31 C 4.569730 6.905647 6.670130 11.578676 7.833954 32 H 6.825420 7.959990 7.144242 9.149848 7.288784 33 H 5.763825 7.670839 7.291944 11.440083 8.179911 34 H 2.467189 4.232666 3.225271 7.163422 3.838080 35 H 2.116618 4.263025 4.337297 9.825967 5.712949 36 H 3.500210 1.078024 2.212950 6.615029 2.942000 37 H 4.843366 2.748623 2.733105 4.583424 2.162551 38 H 6.878380 5.073250 4.652114 2.675831 3.408954 39 H 6.196428 5.886397 4.639712 2.677085 3.408456 40 H 3.796158 4.041767 2.695733 4.593294 2.151805 41 H 4.913981 7.171336 6.319119 9.834860 6.956283 42 H 7.673175 10.098498 9.676529 14.002352 10.671313 43 H 6.554548 8.827343 8.721787 13.712324 9.936311 44 H 3.387699 5.140978 5.041431 9.979088 6.185125 45 H 2.568504 3.942826 3.588234 8.235878 4.556277 46 H 2.786986 4.835922 4.224657 8.610183 5.119631 47 H 2.699790 4.507760 4.411326 9.447370 5.595136 48 H 3.448703 5.731583 5.427258 10.273138 6.551533 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 2.414874 1.403508 0.000000 24 C 2.788416 2.425363 1.402127 0.000000 25 C 2.414189 2.789517 2.415539 1.387458 0.000000 26 C 8.092618 9.141264 9.108958 8.003001 6.786710 27 C 8.750830 9.665565 9.434049 8.216487 7.125973 28 C 10.130825 11.045515 10.788525 9.547682 8.480840 29 C 10.904734 11.918515 11.785378 10.596133 9.448186 30 C 10.394367 11.508503 11.537530 10.441077 9.203811 31 C 9.043509 10.181420 10.272079 9.228192 7.959830 32 H 8.020573 8.511558 8.327879 7.616740 7.070174 33 H 9.194349 10.176653 10.259577 9.360392 8.286632 34 H 5.161117 6.057127 5.911810 4.798155 3.610048 35 H 6.815556 8.088562 8.424542 7.565857 6.188142 36 H 2.937633 4.258427 5.283112 5.291125 4.293759 37 H 1.082980 2.130705 3.389573 3.871153 3.401516 38 H 2.145954 1.082756 2.157363 3.406306 3.872243 39 H 3.871249 3.406575 2.156109 1.082836 2.146865 40 H 3.395110 3.871193 3.394844 2.140547 1.081680 41 H 8.300541 9.100954 8.739988 7.473390 6.484260 42 H 11.978610 12.980974 12.818146 11.607762 10.481737 43 H 11.127881 12.294139 12.404636 11.352003 10.081706 44 H 7.143582 8.316665 8.652599 7.881813 6.634564 45 H 5.488973 6.602760 6.922830 6.209353 5.011298 46 H 6.479637 7.466265 7.345256 6.182568 4.952849 47 H 6.798593 7.952534 8.105267 7.133035 5.821826 48 H 7.859597 8.963306 8.966528 7.850447 6.567314 26 27 28 29 30 26 C 0.000000 27 C 1.398633 0.000000 28 C 2.409795 1.384600 0.000000 29 C 2.835424 2.432477 1.384632 0.000000 30 C 2.449865 2.788073 2.378471 1.392250 0.000000 31 C 1.395954 2.377030 2.714372 2.394741 1.384433 32 H 5.746996 5.781913 6.613565 7.354579 7.327497 33 H 3.144690 3.650776 4.065947 4.083396 3.624117 34 H 3.210798 3.611085 4.993392 5.889320 5.655596 35 H 2.789131 4.071107 5.030851 5.098935 4.144711 36 H 7.332989 8.346301 9.631473 10.070129 9.256526 37 H 8.388475 9.187769 10.556182 11.218648 10.584518 38 H 10.114268 10.683858 12.066828 12.911688 12.456183 39 H 8.229518 8.260052 9.536688 10.674947 10.660477 40 H 5.975359 6.199674 7.529848 8.543427 8.389576 41 H 2.149606 1.080338 2.143713 3.403541 3.868252 42 H 3.917397 3.406970 2.147875 1.082179 2.164790 43 H 3.414896 3.870099 3.375032 2.163296 1.082559 44 H 2.771160 4.023174 4.968857 5.041317 4.107867 45 H 3.477519 4.502246 5.730246 6.168382 5.467857 46 H 3.354056 3.693645 4.755194 5.448289 5.223676 47 H 4.023266 4.758254 5.658660 5.968155 5.399844 48 H 2.683960 3.230132 3.953110 4.244839 3.837770 31 32 33 34 35 31 C 0.000000 32 H 6.570452 0.000000 33 H 3.118799 4.164853 0.000000 34 H 4.459462 5.132808 4.978662 0.000000 35 H 2.871937 7.161943 4.798949 3.501354 0.000000 36 H 7.898459 8.737843 8.587510 5.272172 5.201815 37 H 9.209556 8.413859 9.354959 5.683277 6.827959 38 H 11.112590 9.233015 11.010840 7.074605 8.953828 39 H 9.524380 7.730865 9.645899 5.083005 8.103524 40 H 7.205240 6.745452 7.703291 2.837135 5.652127 41 H 3.365491 5.462309 4.199119 3.163812 4.547765 42 H 3.387711 8.140202 4.851600 6.939291 6.105601 43 H 2.135822 8.097936 4.139932 6.579144 4.615774 44 H 2.858811 5.151214 2.735528 3.669605 2.548960 45 H 4.139029 4.587534 3.816983 2.582178 3.012545 46 H 4.256379 7.614026 6.284869 2.715278 3.065543 47 H 4.425291 8.716495 6.840707 3.930787 2.500600 48 H 3.055613 8.031932 5.741289 3.784233 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.321504 0.000000 38 H 4.716768 2.453063 0.000000 39 H 6.302600 4.953950 4.300967 0.000000 40 H 4.766929 4.298473 4.953922 2.467975 0.000000 41 H 8.245489 8.846688 10.140082 7.417435 5.516060 42 H 11.131166 12.299256 13.979880 11.644853 9.556074 43 H 9.769370 11.236514 13.211689 11.622444 9.307340 44 H 6.021404 7.138400 9.115815 8.405778 6.201216 45 H 4.840150 5.572906 7.412022 6.785662 4.705076 46 H 5.846321 6.917498 8.490259 6.402877 4.074430 47 H 5.398561 6.990526 8.881577 7.545059 5.165013 48 H 6.725834 8.140594 9.950488 8.112775 5.733370 41 42 43 44 45 41 H 0.000000 42 H 4.286433 0.000000 43 H 4.950396 2.522221 0.000000 44 H 4.499757 6.041938 4.587709 0.000000 45 H 4.571827 7.226735 6.122019 1.766826 0.000000 46 H 3.556288 6.396233 6.047884 4.796565 4.450622 47 H 4.944726 6.877984 5.967021 4.900099 4.833882 48 H 3.610385 5.137772 4.520704 4.421019 4.750809 46 47 48 46 H 0.000000 47 H 1.771037 0.000000 48 H 1.771621 1.767591 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): 0.2263226 0.0706452 0.0648582 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 3101.1340277693 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000479 -0.000146 0.000303 Rot= 1.000000 0.000009 -0.000008 0.000012 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 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3489 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3606. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3632 3378. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544653 A.U. after 9 cycles NFock= 9 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 -0.000014138 0.000013917 0.000013221 2 9 0.000006029 -0.000000522 -0.000005552 3 9 0.000010684 -0.000000703 -0.000003709 4 8 0.000010386 -0.000000830 -0.000037683 5 7 -0.000017308 0.000033742 -0.000003443 6 7 0.000013535 0.000002200 0.000002430 7 7 0.000010131 0.000013749 -0.000012316 8 7 -0.000031286 0.000014482 0.000006787 9 7 -0.000005839 -0.000023416 0.000007718 10 6 -0.000014911 -0.000017559 0.000019056 11 6 0.000007917 -0.000019050 0.000004995 12 6 -0.000013047 -0.000033759 -0.000005059 13 6 -0.000001227 0.000025827 -0.000016803 14 6 -0.000024209 -0.000008379 -0.000003408 15 6 0.000008150 0.000001097 0.000001347 16 6 0.000058521 -0.000028364 -0.000013083 17 6 -0.000003679 -0.000008287 -0.000023945 18 6 0.000010875 -0.000003939 0.000021430 19 6 0.000023419 0.000039330 -0.000005698 20 6 0.000001697 0.000000835 -0.000004607 21 6 -0.000001655 -0.000001711 -0.000017042 22 6 0.000015258 -0.000011117 -0.000000109 23 6 -0.000018528 -0.000012969 0.000003377 24 6 0.000005542 -0.000008667 0.000010350 25 6 -0.000014728 0.000016226 0.000006510 26 6 -0.000011300 -0.000003816 0.000009931 27 6 -0.000001527 0.000006898 -0.000001877 28 6 -0.000004017 -0.000001466 0.000017211 29 6 -0.000000863 0.000003533 -0.000002703 30 6 0.000004957 -0.000001725 -0.000006309 31 6 -0.000005300 -0.000002386 0.000024556 32 1 0.000000288 0.000004822 -0.000000881 33 1 -0.000007035 0.000003440 0.000004802 34 1 -0.000004676 0.000003250 0.000022095 35 1 0.000006103 0.000006091 -0.000000437 36 1 0.000001292 -0.000000546 -0.000002092 37 1 -0.000000510 -0.000004180 -0.000001842 38 1 0.000002506 -0.000002503 -0.000004911 39 1 -0.000004001 0.000002052 0.000003653 40 1 -0.000000704 0.000000455 -0.000000222 41 1 0.000004990 -0.000003019 -0.000002316 42 1 -0.000001978 0.000002062 0.000000268 43 1 0.000001443 0.000000206 -0.000001625 44 1 -0.000001959 0.000005973 -0.000003345 45 1 0.000007542 0.000002318 0.000002251 46 1 -0.000000970 -0.000000481 -0.000002736 47 1 -0.000004851 -0.000004621 -0.000001216 48 1 -0.000001017 0.000001512 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058521 RMS 0.000012558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040741 RMS 0.000007020 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= -7.41D-08 DEPred=-1.08D-07 R= 6.88D-01 Trust test= 6.88D-01 RLast= 3.78D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00234 0.00285 0.00586 0.00829 Eigenvalues --- 0.00869 0.01014 0.01255 0.01542 0.01592 Eigenvalues --- 0.01761 0.01829 0.01934 0.02036 0.02054 Eigenvalues --- 0.02114 0.02120 0.02141 0.02154 0.02158 Eigenvalues --- 0.02159 0.02186 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02235 0.02252 0.02268 0.02284 Eigenvalues --- 0.02318 0.02407 0.02462 0.02495 0.02788 Eigenvalues --- 0.03320 0.04264 0.04553 0.05032 0.05432 Eigenvalues --- 0.05446 0.05559 0.05698 0.05900 0.06000 Eigenvalues --- 0.06879 0.08137 0.08439 0.09736 0.12862 Eigenvalues --- 0.15617 0.15692 0.15897 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16029 0.16122 0.16585 0.17413 Eigenvalues --- 0.18407 0.19053 0.20410 0.22030 0.22232 Eigenvalues --- 0.22358 0.22832 0.23004 0.23606 0.23665 Eigenvalues --- 0.24239 0.24484 0.24708 0.24950 0.24992 Eigenvalues --- 0.25004 0.25018 0.25210 0.25747 0.26049 Eigenvalues --- 0.26542 0.27119 0.28304 0.28709 0.29359 Eigenvalues --- 0.30346 0.31984 0.32951 0.34572 0.34662 Eigenvalues --- 0.34746 0.34807 0.35019 0.35097 0.35426 Eigenvalues --- 0.35570 0.35645 0.35650 0.35676 0.35719 Eigenvalues --- 0.35777 0.35923 0.36129 0.36238 0.36381 Eigenvalues --- 0.37509 0.37944 0.41133 0.41463 0.42160 Eigenvalues --- 0.42455 0.42859 0.43657 0.45194 0.45881 Eigenvalues --- 0.46284 0.46387 0.46596 0.46880 0.47128 Eigenvalues --- 0.47744 0.48201 0.48994 0.49315 0.51010 Eigenvalues --- 0.51279 0.51717 0.53122 0.53943 0.59191 Eigenvalues --- 0.63483 0.64780 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.44090071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24407 0.16149 -0.25451 -0.20731 -0.05526 RFO-DIIS coefs: 0.09955 0.00054 -0.00524 0.00068 0.01599 Iteration 1 RMS(Cart)= 0.00088439 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30926 0.00002 0.00002 0.00003 0.00005 3.30930 R2 3.26152 -0.00001 -0.00002 -0.00001 -0.00003 3.26149 R3 2.58630 -0.00001 -0.00000 -0.00001 -0.00001 2.58629 R4 2.56527 0.00001 -0.00004 0.00003 -0.00001 2.56525 R5 2.67320 0.00000 0.00002 -0.00001 0.00001 2.67321 R6 1.84133 0.00002 -0.00002 0.00004 0.00002 1.84135 R7 2.56992 0.00001 -0.00003 0.00003 0.00000 2.56992 R8 2.55238 -0.00001 0.00004 -0.00003 0.00001 2.55239 R9 2.74798 0.00001 0.00002 0.00001 0.00003 2.74801 R10 2.49735 -0.00001 -0.00001 -0.00001 -0.00002 2.49733 R11 2.57371 0.00001 0.00003 0.00001 0.00004 2.57375 R12 2.49815 0.00001 -0.00004 0.00003 -0.00001 2.49815 R13 2.46074 -0.00001 -0.00000 -0.00000 -0.00001 2.46074 R14 2.61554 0.00001 -0.00001 0.00002 0.00001 2.61555 R15 2.18492 0.00001 0.00002 0.00000 0.00002 2.18494 R16 2.03968 0.00000 -0.00001 0.00001 -0.00001 2.03967 R17 2.03847 0.00000 -0.00002 0.00001 -0.00001 2.03846 R18 2.95275 -0.00001 0.00001 -0.00001 -0.00001 2.95274 R19 2.05896 0.00001 -0.00002 0.00001 -0.00001 2.05895 R20 2.05714 0.00000 -0.00001 -0.00000 -0.00002 2.05712 R21 2.97823 0.00001 0.00003 0.00006 0.00009 2.97832 R22 2.89684 -0.00003 0.00004 -0.00010 -0.00006 2.89679 R23 2.91453 -0.00000 -0.00001 0.00000 -0.00001 2.91452 R24 2.85457 0.00001 -0.00007 0.00007 0.00000 2.85457 R25 2.06207 -0.00000 -0.00002 0.00001 -0.00002 2.06205 R26 2.06117 -0.00000 -0.00000 -0.00000 -0.00001 2.06116 R27 2.06344 0.00001 -0.00001 0.00002 0.00001 2.06345 R28 2.06189 -0.00000 -0.00001 -0.00000 -0.00001 2.06187 R29 2.59059 -0.00000 0.00002 -0.00002 0.00001 2.59060 R30 2.03717 -0.00000 -0.00000 -0.00000 -0.00001 2.03716 R31 2.78463 0.00000 0.00002 -0.00000 0.00002 2.78465 R32 2.70118 0.00001 -0.00004 0.00002 -0.00002 2.70116 R33 2.65380 -0.00001 0.00004 -0.00002 0.00002 2.65382 R34 2.65206 -0.00002 0.00004 -0.00003 0.00001 2.65207 R35 2.61921 0.00001 -0.00001 0.00002 0.00001 2.61922 R36 2.04653 -0.00000 -0.00002 -0.00000 -0.00002 2.04652 R37 2.65225 -0.00002 0.00003 -0.00003 0.00000 2.65225 R38 2.04611 -0.00000 -0.00000 -0.00001 -0.00001 2.04610 R39 2.64964 -0.00001 0.00001 -0.00002 -0.00000 2.64963 R40 2.62191 0.00001 -0.00000 0.00002 0.00002 2.62193 R41 2.04626 -0.00001 -0.00000 -0.00001 -0.00001 2.04625 R42 2.04408 -0.00000 -0.00001 0.00000 -0.00001 2.04407 R43 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R44 2.63797 -0.00001 -0.00001 -0.00002 -0.00003 2.63794 R45 2.61652 -0.00001 0.00001 -0.00002 -0.00001 2.61651 R46 2.04154 0.00000 0.00000 0.00001 0.00001 2.04156 R47 2.61658 0.00000 0.00003 -0.00000 0.00003 2.61660 R48 2.63097 -0.00000 -0.00003 0.00001 -0.00002 2.63095 R49 2.04502 0.00000 0.00001 -0.00000 0.00001 2.04503 R50 2.61620 0.00001 0.00001 0.00001 0.00002 2.61622 R51 2.04574 -0.00000 -0.00001 0.00000 -0.00001 2.04573 A1 1.55878 -0.00000 -0.00005 0.00002 -0.00002 1.55876 A2 1.87817 -0.00001 0.00010 -0.00011 -0.00001 1.87816 A3 1.90612 -0.00000 0.00004 -0.00004 0.00001 1.90612 A4 2.11121 -0.00001 -0.00007 0.00001 -0.00006 2.11116 A5 2.26585 0.00001 0.00002 0.00003 0.00005 2.26590 A6 1.79346 0.00000 -0.00007 0.00006 -0.00002 1.79345 A7 1.79253 -0.00001 -0.00005 0.00002 -0.00003 1.79250 A8 1.96802 0.00001 -0.00005 0.00008 0.00002 1.96804 A9 2.00431 0.00000 0.00008 -0.00005 0.00003 2.00434 A10 2.12501 0.00000 -0.00005 0.00005 0.00000 2.12502 A11 2.15384 -0.00001 -0.00003 0.00000 -0.00003 2.15381 A12 1.92835 0.00001 -0.00000 0.00001 0.00001 1.92836 A13 2.15006 -0.00001 -0.00004 -0.00002 -0.00007 2.14999 A14 2.20475 0.00000 0.00004 0.00001 0.00006 2.20481 A15 1.98719 0.00001 0.00000 -0.00002 -0.00002 1.98717 A16 1.89619 -0.00000 0.00005 -0.00005 -0.00000 1.89619 A17 1.85107 -0.00001 0.00005 -0.00006 -0.00001 1.85106 A18 1.92618 -0.00000 -0.00000 0.00001 0.00001 1.92619 A19 1.90753 0.00000 -0.00004 0.00006 0.00002 1.90755 A20 1.89227 0.00000 -0.00005 0.00005 -0.00000 1.89227 A21 1.91675 0.00000 -0.00003 0.00005 0.00002 1.91677 A22 1.92533 0.00000 -0.00012 0.00013 0.00001 1.92534 A23 1.86441 -0.00001 0.00016 -0.00017 -0.00001 1.86440 A24 1.90144 -0.00001 -0.00004 0.00003 -0.00001 1.90143 A25 1.92436 0.00001 -0.00002 -0.00002 -0.00004 1.92432 A26 1.93150 0.00001 0.00006 -0.00003 0.00003 1.93152 A27 1.95862 0.00000 -0.00002 0.00003 0.00000 1.95863 A28 1.93564 0.00000 -0.00030 0.00025 -0.00004 1.93559 A29 1.87871 -0.00001 0.00020 -0.00017 0.00003 1.87874 A30 1.91379 -0.00000 0.00006 0.00000 0.00006 1.91384 A31 1.89329 0.00000 0.00004 -0.00006 -0.00002 1.89327 A32 1.88138 0.00000 0.00003 -0.00006 -0.00003 1.88136 A33 1.93385 0.00000 0.00007 0.00001 0.00008 1.93393 A34 1.92048 0.00000 -0.00006 0.00002 -0.00004 1.92043 A35 1.93284 -0.00000 -0.00003 -0.00002 -0.00005 1.93279 A36 1.89314 -0.00000 0.00000 0.00000 0.00000 1.89314 A37 1.89510 0.00000 0.00003 0.00000 0.00003 1.89513 A38 1.88727 -0.00000 -0.00001 -0.00001 -0.00002 1.88725 A39 1.97909 -0.00001 0.00006 -0.00007 -0.00001 1.97908 A40 2.13359 -0.00003 0.00001 -0.00011 -0.00010 2.13349 A41 2.17030 0.00004 -0.00007 0.00018 0.00011 2.17041 A42 1.93082 0.00001 0.00003 0.00001 0.00005 1.93087 A43 2.10255 -0.00000 -0.00004 0.00000 -0.00004 2.10251 A44 2.24957 -0.00000 0.00001 -0.00001 -0.00000 2.24957 A45 1.98800 -0.00001 0.00000 -0.00005 -0.00004 1.98796 A46 2.08966 0.00001 -0.00000 0.00002 0.00002 2.08968 A47 2.20541 0.00001 0.00000 0.00002 0.00002 2.20543 A48 2.11578 0.00001 0.00001 0.00002 0.00003 2.11580 A49 2.09752 0.00000 -0.00000 0.00001 0.00001 2.09753 A50 2.06988 -0.00001 -0.00001 -0.00003 -0.00004 2.06985 A51 2.11121 0.00000 0.00000 0.00002 0.00002 2.11123 A52 2.09849 -0.00000 0.00004 -0.00002 0.00002 2.09851 A53 2.07335 -0.00000 -0.00004 0.00000 -0.00004 2.07331 A54 2.09303 0.00000 -0.00002 0.00002 -0.00001 2.09303 A55 2.09862 0.00000 -0.00002 0.00001 -0.00001 2.09861 A56 2.09150 -0.00000 0.00004 -0.00003 0.00001 2.09151 A57 2.09632 0.00000 -0.00002 0.00001 -0.00001 2.09631 A58 2.09871 0.00000 -0.00002 0.00002 0.00000 2.09871 A59 2.08816 -0.00001 0.00004 -0.00003 0.00001 2.08816 A60 2.09393 0.00000 -0.00003 0.00002 -0.00001 2.09392 A61 2.09137 -0.00000 0.00004 -0.00002 0.00002 2.09139 A62 2.09788 -0.00000 -0.00001 0.00000 -0.00001 2.09788 A63 2.11010 0.00001 0.00002 0.00001 0.00003 2.11013 A64 2.08402 -0.00000 -0.00000 -0.00001 -0.00001 2.08400 A65 2.08905 -0.00000 -0.00001 -0.00000 -0.00002 2.08903 A66 2.09959 -0.00002 0.00003 -0.00005 -0.00002 2.09957 A67 2.14936 0.00001 -0.00001 0.00002 0.00001 2.14937 A68 2.03419 0.00001 -0.00002 0.00002 0.00001 2.03420 A69 2.09358 0.00000 0.00003 -0.00000 0.00003 2.09361 A70 2.08925 0.00000 0.00000 0.00002 0.00002 2.08926 A71 2.10036 -0.00001 -0.00003 -0.00001 -0.00005 2.10031 A72 2.06676 -0.00000 0.00001 -0.00000 0.00001 2.06677 A73 2.07144 0.00000 0.00003 0.00000 0.00003 2.07148 A74 2.14498 -0.00000 -0.00004 0.00000 -0.00004 2.14494 A75 2.05699 -0.00000 0.00002 -0.00001 0.00002 2.05701 A76 2.10469 0.00000 -0.00002 0.00002 -0.00000 2.10469 A77 2.12150 -0.00000 -0.00001 -0.00001 -0.00002 2.12149 A78 2.08016 0.00000 -0.00000 0.00001 0.00001 2.08017 A79 2.11845 -0.00000 -0.00001 -0.00002 -0.00003 2.11843 A80 2.08457 0.00000 0.00001 0.00000 0.00002 2.08458 A81 2.08327 0.00001 -0.00000 0.00002 0.00001 2.08328 A82 2.04346 0.00000 -0.00000 0.00001 0.00001 2.04347 A83 2.15646 -0.00001 0.00001 -0.00003 -0.00002 2.15644 A84 3.14042 -0.00001 -0.00022 0.00005 -0.00016 3.14026 A85 3.14302 0.00004 -0.00002 0.00061 0.00059 3.14361 D1 -0.00080 -0.00001 -0.00001 -0.00023 -0.00024 -0.00104 D2 3.11993 -0.00001 0.00034 -0.00051 -0.00017 3.11976 D3 0.00704 0.00001 -0.00010 0.00032 0.00022 0.00726 D4 -3.11283 0.00000 -0.00010 0.00007 -0.00003 -3.11286 D5 1.27782 -0.00001 -0.00004 -0.00026 -0.00030 1.27752 D6 -0.81820 -0.00000 0.00010 -0.00042 -0.00031 -0.81851 D7 -2.91847 -0.00001 0.00001 -0.00035 -0.00034 -2.91882 D8 -0.00315 0.00000 0.00006 -0.00004 0.00002 -0.00312 D9 3.14107 -0.00000 0.00010 -0.00020 -0.00010 3.14096 D10 0.00237 -0.00000 -0.00003 0.00002 -0.00001 0.00236 D11 -3.13145 0.00000 0.00004 0.00004 0.00008 -3.13137 D12 3.14104 0.00000 -0.00007 0.00020 0.00013 3.14117 D13 0.00721 0.00001 0.00000 0.00022 0.00022 0.00744 D14 -1.64545 0.00000 0.00017 -0.00005 0.00013 -1.64532 D15 2.48369 0.00000 0.00014 -0.00002 0.00013 2.48381 D16 0.45270 0.00000 0.00016 -0.00002 0.00014 0.45284 D17 1.49936 -0.00000 0.00022 -0.00025 -0.00003 1.49933 D18 -0.65468 -0.00000 0.00019 -0.00022 -0.00003 -0.65471 D19 -2.68567 -0.00000 0.00020 -0.00022 -0.00002 -2.68569 D20 0.00302 -0.00000 -0.00007 0.00004 -0.00003 0.00299 D21 3.13764 -0.00000 0.00002 -0.00001 0.00001 3.13765 D22 -0.00167 0.00000 0.00006 -0.00003 0.00002 -0.00164 D23 -3.13615 -0.00000 -0.00004 0.00002 -0.00002 -3.13617 D24 -0.00049 -0.00000 -0.00001 0.00001 -0.00001 -0.00050 D25 3.13303 -0.00000 -0.00009 -0.00001 -0.00010 3.13293 D26 -0.00570 0.00001 0.00012 0.00007 0.00019 -0.00550 D27 -3.12592 0.00001 -0.00025 0.00037 0.00012 -3.12579 D28 0.01144 0.00000 -0.00020 0.00018 -0.00002 0.01142 D29 3.13741 -0.00000 -0.00005 0.00001 -0.00004 3.13737 D30 0.92925 -0.00001 0.00010 -0.00016 -0.00006 0.92918 D31 3.03973 -0.00001 -0.00009 0.00005 -0.00004 3.03969 D32 -1.12062 0.00000 -0.00006 0.00002 -0.00004 -1.12066 D33 3.06690 -0.00001 0.00016 -0.00023 -0.00007 3.06683 D34 -1.10580 -0.00000 -0.00003 -0.00002 -0.00005 -1.10585 D35 1.01703 0.00000 0.00000 -0.00004 -0.00004 1.01698 D36 -1.13683 -0.00000 0.00007 -0.00012 -0.00005 -1.13688 D37 0.97365 0.00000 -0.00012 0.00009 -0.00003 0.97362 D38 3.09648 0.00001 -0.00009 0.00007 -0.00003 3.09646 D39 -1.07841 0.00000 -0.00004 -0.00003 -0.00006 -1.07847 D40 1.06867 0.00000 -0.00020 0.00018 -0.00002 1.06865 D41 3.12284 0.00000 -0.00021 0.00014 -0.00006 3.12278 D42 3.09956 0.00000 0.00010 -0.00019 -0.00009 3.09947 D43 -1.03655 0.00000 -0.00006 0.00002 -0.00005 -1.03659 D44 1.01762 0.00000 -0.00007 -0.00002 -0.00009 1.01753 D45 0.98107 -0.00000 0.00012 -0.00017 -0.00005 0.98102 D46 3.12815 -0.00000 -0.00005 0.00004 -0.00001 3.12814 D47 -1.10087 -0.00000 -0.00005 -0.00000 -0.00005 -1.10092 D48 -0.01621 -0.00000 -0.00009 -0.00001 -0.00011 -0.01631 D49 3.13695 0.00000 -0.00008 0.00006 -0.00003 3.13692 D50 2.06576 0.00000 -0.00005 -0.00006 -0.00011 2.06565 D51 -1.06427 0.00000 -0.00004 0.00001 -0.00003 -1.06430 D52 -2.11253 -0.00000 -0.00008 -0.00005 -0.00013 -2.11265 D53 1.04063 0.00000 -0.00007 0.00002 -0.00005 1.04058 D54 1.02955 0.00000 0.00002 0.00006 0.00009 1.02963 D55 3.12306 0.00000 0.00003 0.00009 0.00012 3.12318 D56 -1.07455 0.00000 -0.00004 0.00007 0.00003 -1.07452 D57 -1.12979 -0.00000 0.00038 -0.00028 0.00010 -1.12969 D58 0.96373 -0.00000 0.00039 -0.00026 0.00013 0.96386 D59 3.04930 -0.00000 0.00032 -0.00028 0.00004 3.04935 D60 3.10293 -0.00000 0.00028 -0.00017 0.00011 3.10304 D61 -1.08674 -0.00000 0.00029 -0.00015 0.00014 -1.08660 D62 0.99883 -0.00000 0.00022 -0.00016 0.00006 0.99889 D63 2.32246 -0.00000 0.00005 0.00012 0.00017 2.32262 D64 -0.84233 0.00000 0.00044 -0.00020 0.00024 -0.84208 D65 -1.78798 0.00000 -0.00015 0.00033 0.00018 -1.78780 D66 1.33042 0.00000 0.00025 0.00001 0.00026 1.33068 D67 0.26992 0.00000 -0.00005 0.00022 0.00017 0.27009 D68 -2.89486 0.00000 0.00035 -0.00010 0.00025 -2.89461 D69 -0.01178 -0.00001 0.00019 -0.00035 -0.00016 -0.01194 D70 -3.13652 -0.00001 0.00002 -0.00017 -0.00015 -3.13667 D71 3.10576 0.00000 0.00019 -0.00007 0.00011 3.10587 D72 -0.01898 0.00000 0.00002 0.00011 0.00013 -0.01885 D73 2.86823 0.00001 0.00091 0.00035 0.00126 2.86949 D74 -0.27676 0.00001 0.00093 0.00034 0.00128 -0.27549 D75 -0.29110 0.00001 0.00109 0.00016 0.00125 -0.28986 D76 2.84709 0.00001 0.00111 0.00015 0.00126 2.84835 D77 3.12697 0.00000 0.00005 0.00003 0.00008 3.12705 D78 -0.03228 0.00000 0.00014 0.00002 0.00016 -0.03211 D79 -0.01128 0.00000 0.00003 0.00004 0.00007 -0.01121 D80 3.11266 0.00000 0.00012 0.00003 0.00015 3.11281 D81 -3.12886 -0.00000 -0.00005 -0.00001 -0.00007 -3.12893 D82 0.00567 -0.00000 -0.00005 -0.00001 -0.00006 0.00561 D83 0.00942 -0.00000 -0.00003 -0.00002 -0.00005 0.00937 D84 -3.13924 -0.00000 -0.00002 -0.00002 -0.00005 -3.13928 D85 0.00550 -0.00000 -0.00001 -0.00002 -0.00003 0.00547 D86 3.13787 -0.00000 0.00003 -0.00003 -0.00000 3.13787 D87 -3.11869 -0.00000 -0.00009 -0.00001 -0.00010 -3.11880 D88 0.01368 -0.00000 -0.00006 -0.00002 -0.00008 0.01360 D89 3.14141 -0.00000 -0.00002 -0.00004 -0.00006 3.14135 D90 0.00232 -0.00000 -0.00002 -0.00002 -0.00004 0.00229 D91 0.00900 -0.00000 -0.00005 -0.00003 -0.00008 0.00892 D92 -3.13008 -0.00000 -0.00005 -0.00001 -0.00006 -3.13014 D93 3.13995 0.00000 0.00002 0.00006 0.00007 3.14003 D94 0.00018 0.00000 0.00001 0.00003 0.00004 0.00022 D95 -0.00415 0.00000 0.00002 0.00004 0.00006 -0.00410 D96 3.13926 0.00000 0.00001 0.00001 0.00002 3.13928 D97 -0.00182 -0.00000 0.00001 -0.00002 -0.00001 -0.00183 D98 -3.13632 -0.00000 0.00000 -0.00002 -0.00002 -3.13634 D99 3.13795 0.00000 0.00001 0.00002 0.00003 3.13797 D100 0.00344 0.00000 0.00000 0.00002 0.00002 0.00346 D101 -3.13244 0.00000 -0.00001 0.00006 0.00004 -3.13239 D102 0.00787 0.00000 0.00004 0.00006 0.00010 0.00797 D103 -0.00167 -0.00000 -0.00002 -0.00001 -0.00003 -0.00170 D104 3.13864 0.00000 0.00003 -0.00001 0.00003 3.13867 D105 -0.00850 -0.00000 0.00003 -0.00009 -0.00006 -0.00856 D106 3.13265 -0.00000 0.00003 -0.00003 -0.00000 3.13265 D107 -3.13893 0.00000 0.00004 -0.00002 0.00002 -3.13891 D108 0.00222 0.00000 0.00004 0.00004 0.00008 0.00230 D109 -3.14115 -0.00000 0.00001 -0.00002 -0.00001 -3.14116 D110 0.00042 -0.00000 -0.00002 -0.00001 -0.00004 0.00038 D111 0.00174 -0.00000 -0.00005 -0.00003 -0.00007 0.00167 D112 -3.13988 -0.00000 -0.00008 -0.00001 -0.00009 -3.13997 D113 -3.14120 0.00000 0.00003 0.00002 0.00004 -3.14116 D114 -0.00043 0.00000 -0.00003 0.00003 0.00000 -0.00042 D115 0.00042 0.00000 0.00006 0.00000 0.00006 0.00048 D116 3.14119 0.00000 0.00001 0.00002 0.00002 3.14122 D117 0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00004 D118 -3.14081 -0.00000 -0.00006 0.00001 -0.00005 -3.14085 D119 -3.14070 0.00000 0.00001 0.00001 0.00002 -3.14068 D120 0.00161 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13972 -0.00000 -0.00000 0.00001 0.00001 3.13973 D122 -0.00144 -0.00000 -0.00000 -0.00005 -0.00005 -0.00149 D123 -0.00258 -0.00000 0.00001 0.00003 0.00004 -0.00255 D124 3.13944 -0.00000 0.00001 -0.00003 -0.00002 3.13942 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005578 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-6.600515D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938888 8.046813 6.739195 2 9 0 -2.011810 10.799504 2.734298 3 9 0 2.404705 9.319230 -0.075913 4 8 0 1.115554 8.456541 4.465156 5 7 0 1.105818 11.279341 5.074929 6 7 0 2.086203 11.095757 5.999365 7 7 0 2.655728 12.749027 4.565501 8 7 0 -0.477047 7.368192 6.511291 9 7 0 3.723028 4.059703 11.975871 10 6 0 2.988927 11.995450 5.649967 11 6 0 1.468764 12.271287 4.233139 12 6 0 -0.102982 10.471251 5.095883 13 6 0 -0.040180 9.216002 4.167503 14 6 0 -1.337192 8.348942 4.390955 15 6 0 -1.381661 7.116554 3.464714 16 6 0 -1.448171 7.906495 5.831009 17 6 0 -2.154906 7.326023 8.097349 18 6 0 -0.847727 7.036378 7.802877 19 6 0 2.956070 4.565777 11.274082 20 6 0 0.133702 6.411349 8.707065 21 6 0 -0.085660 6.355463 10.093039 22 6 0 0.833091 5.751075 10.936662 23 6 0 2.005708 5.189797 10.407727 24 6 0 2.240381 5.247536 9.026585 25 6 0 1.313159 5.852974 8.190660 26 6 0 0.077125 9.646015 2.700822 27 6 0 1.199013 9.285538 1.947431 28 6 0 1.302775 9.687008 0.626386 29 6 0 0.333187 10.445564 -0.007444 30 6 0 -0.789467 10.813578 0.729130 31 6 0 -0.891638 10.411981 2.050102 32 1 0 3.911797 12.116108 6.196543 33 1 0 0.849666 12.609094 3.416919 34 1 0 0.962789 8.008827 5.317020 35 1 0 -2.199224 8.979941 4.168604 36 1 0 -2.699719 7.143346 9.009453 37 1 0 -0.973912 6.801518 10.523004 38 1 0 0.653784 5.717658 12.003937 39 1 0 3.145100 4.817361 8.615547 40 1 0 1.496464 5.890659 7.125296 41 1 0 1.981597 8.695108 2.401415 42 1 0 0.452814 10.739140 -1.042153 43 1 0 -1.582417 11.405575 0.290157 44 1 0 -0.948505 11.102205 4.823670 45 1 0 -0.232154 10.149379 6.127737 46 1 0 -0.513266 6.477238 3.628535 47 1 0 -2.283120 6.532772 3.661899 48 1 0 -1.396661 7.420937 2.417042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947320 0.000000 3 F 8.753212 5.440046 0.000000 4 O 4.666650 4.273845 4.798693 0.000000 5 N 5.438627 3.927900 5.662183 2.887926 0.000000 6 N 5.924099 5.248060 6.337704 3.203344 1.359941 7 N 7.624663 5.379578 5.776613 4.561540 2.195840 8 N 2.563811 5.328702 7.449986 2.812036 4.457094 9 N 9.364879 12.795309 13.215374 9.085259 10.324532 10 C 7.205355 5.910904 6.347376 4.175785 2.095133 11 C 6.599536 4.065349 5.306463 3.838082 1.350664 12 C 4.076853 3.054252 5.862007 2.437561 1.454183 13 C 4.047606 2.906695 4.898438 1.414603 2.528656 14 C 2.858486 3.033953 5.907297 2.456226 3.875997 15 C 3.743335 3.807193 5.632441 3.005417 5.109711 16 C 1.751208 4.275138 7.192510 2.956482 4.297745 17 C 1.725906 6.391233 9.568967 5.016652 5.949460 18 C 2.554477 6.419244 8.824119 4.124526 5.409324 19 C 8.211781 11.681913 12.317537 8.055247 9.323351 20 C 3.998508 7.715767 9.526485 4.810470 6.150997 21 C 4.716975 8.809689 10.880874 6.126215 7.130612 22 C 6.092370 10.042851 11.682402 7.019951 8.062011 23 C 6.787467 10.319436 11.274667 6.839454 8.144390 24 C 6.316086 9.407356 9.973022 5.689427 7.299692 25 C 4.999959 8.080561 9.030096 4.549394 6.260690 26 C 5.287933 2.386484 3.637949 2.367712 3.059796 27 C 6.451175 3.636019 2.355578 2.652007 3.710146 28 C 7.618948 4.082575 1.357474 4.035500 4.729043 29 C 7.872586 3.625112 2.358920 4.957061 5.207941 30 C 6.956714 2.348408 3.617168 4.810678 4.763928 31 C 5.636740 1.368607 4.071845 3.699331 3.727160 32 H 7.986583 6.986394 7.031185 4.920275 3.135556 33 H 6.797431 3.453786 5.043930 4.291060 2.140760 34 H 4.152963 4.827688 5.734109 0.974401 3.282580 35 H 2.832978 2.324472 6.271141 3.368924 4.126981 36 H 2.455103 7.295085 10.645820 6.077123 6.860689 37 H 4.441746 8.816181 11.405743 6.618345 7.352394 38 H 6.785998 10.902144 12.726344 8.034172 8.896506 39 H 7.138975 9.847276 9.816134 5.881193 7.645380 40 H 4.946759 7.462279 8.027292 3.715533 5.778798 41 H 6.591494 4.526212 2.589538 2.250771 3.820069 42 H 8.905146 4.509945 2.599931 5.998328 6.175510 43 H 7.396714 2.554511 4.514862 5.779833 5.489680 44 H 4.119014 2.363835 6.199107 3.374672 2.077199 45 H 3.481533 3.886549 6.791720 2.728772 2.043377 46 H 4.245399 4.661252 5.505852 2.696411 5.270074 47 H 3.491718 4.374820 6.611452 3.987116 6.000957 48 H 4.631543 3.448735 4.926329 3.402716 5.311690 6 7 8 9 10 6 N 0.000000 7 N 2.261333 0.000000 8 N 4.552698 6.523325 0.000000 9 N 9.375707 11.469833 7.645153 0.000000 10 C 1.321529 1.361971 5.845201 10.175070 0.000000 11 C 2.209673 1.321963 5.745998 11.509201 2.096279 12 C 2.449248 3.616635 3.431075 10.152858 3.491432 13 C 3.377973 4.461904 3.016388 10.085622 4.370186 14 C 4.674570 5.944293 2.489487 10.076425 5.796330 15 C 5.855305 7.016908 3.187989 10.384699 6.905144 16 C 4.763563 6.472528 1.302165 8.904967 6.036570 17 C 6.049747 8.063816 2.309235 7.762853 7.365613 18 C 5.323454 7.442390 1.384088 6.867771 6.629279 19 C 8.439191 10.585879 6.505690 1.156219 9.318358 20 C 5.752180 7.979932 2.471838 5.394311 6.977129 21 C 6.629143 8.885187 3.742690 4.829252 7.810469 22 C 7.383280 9.637688 4.890341 3.506056 8.461028 23 C 7.370244 9.575807 5.108003 2.585609 8.361813 24 C 6.587073 8.737629 4.267119 3.508201 7.582626 25 C 5.734644 7.905683 2.884615 4.832299 6.855168 26 C 4.125353 4.444650 4.473842 11.424799 4.764021 27 C 4.525723 4.579528 5.226300 11.586614 4.925058 28 C 5.609566 5.169436 6.570904 12.897093 5.779999 29 C 6.291070 5.622452 7.254005 13.995359 6.439053 30 C 6.010364 5.507547 6.738076 13.873234 6.315673 31 C 4.993172 4.936884 5.416525 12.655728 5.524961 32 H 2.100664 2.153739 6.473309 9.916750 1.079347 33 H 3.238555 2.144920 6.229154 12.433984 3.152697 34 H 3.355114 5.089236 1.977327 8.219172 4.484335 35 H 5.117934 6.159067 3.324426 10.965182 6.180991 36 H 6.898350 8.936060 3.351364 7.717523 8.196936 37 H 6.947525 9.167278 4.081891 5.629353 8.150308 38 H 8.187225 10.429682 5.845700 3.488533 9.232362 39 H 6.883598 8.919287 4.904547 3.492824 7.768141 40 H 5.358037 7.411725 2.540640 5.642522 6.455426 41 H 4.326580 4.644565 4.969579 10.779135 4.739205 42 H 7.237272 6.351241 8.323608 14.992602 7.265993 43 H 6.793365 6.168088 7.498320 14.787342 7.069138 44 H 3.254498 3.971042 4.124705 11.071316 4.121169 45 H 2.507368 4.187913 2.818171 9.323534 3.743209 46 H 5.805927 7.089130 3.017514 9.667920 6.841214 47 H 6.736139 7.990654 3.475465 10.550451 7.847787 48 H 6.202232 7.030383 4.196588 11.352547 7.114167 11 12 13 14 15 11 C 0.000000 12 C 2.540638 0.000000 13 C 3.408222 1.562525 0.000000 14 C 4.825254 2.554289 1.576059 0.000000 15 C 5.940258 3.943314 2.588662 1.542297 0.000000 16 C 5.487540 2.987962 2.542538 1.510573 2.495552 17 C 7.246981 4.807458 4.846419 3.930951 4.701392 18 C 6.746364 4.436307 4.314956 3.688308 4.371632 19 C 10.543331 9.077585 9.005864 8.951082 9.290242 20 C 7.492480 5.438699 5.338908 4.954452 5.502352 21 C 8.470633 6.473915 6.580025 6.168797 6.796585 22 C 9.373071 7.567760 7.654400 7.369214 7.911995 23 C 9.410703 7.781774 7.703011 7.573422 7.961915 24 C 8.538477 6.944708 6.675355 6.626222 6.895420 25 C 7.541944 5.736862 5.415467 5.262316 5.585092 26 C 3.343158 2.539640 1.532914 2.557194 3.018239 27 C 3.769871 3.607473 2.543453 3.644222 3.696825 28 C 4.440125 4.750536 3.816396 4.788718 4.676488 29 C 4.754507 5.121996 4.368226 5.150912 5.106750 30 C 4.416174 4.433619 3.864723 4.447853 4.637036 31 C 3.714049 3.146788 2.576573 3.151863 3.619543 32 H 3.138064 4.476098 5.305256 6.708469 7.776833 33 H 1.078708 2.880422 3.587237 4.886715 5.928668 34 H 4.427118 2.692267 1.945407 2.502636 3.118274 35 H 4.928616 2.734609 2.171911 1.091192 2.153156 36 H 8.153845 5.756216 5.900299 4.963916 5.699309 37 H 8.686048 6.609016 6.862506 6.334707 7.077073 38 H 10.198017 8.419652 8.609861 8.297297 8.889222 39 H 8.807759 7.409760 7.019911 7.100013 7.232491 40 H 7.005551 5.259141 4.708262 4.642131 4.815214 41 H 4.050588 3.841915 2.734589 3.884901 3.864446 42 H 5.586442 6.168968 5.450092 6.199663 6.066324 43 H 5.060263 5.114361 4.712381 5.120516 5.339834 44 H 2.749303 1.089547 2.193940 2.814032 4.233179 45 H 3.314380 1.088582 2.179580 2.734793 4.196557 46 H 6.153453 4.274761 2.831100 2.182525 1.090721 47 H 6.879934 4.724503 3.533574 2.173656 1.091930 48 H 5.919017 4.260776 2.850687 2.181987 1.091097 16 17 18 19 20 16 C 0.000000 17 C 2.443915 0.000000 18 C 2.237387 1.370884 0.000000 19 C 7.757885 6.620624 5.711568 0.000000 20 C 3.606866 2.538919 1.473574 4.238098 0.000000 21 C 4.735719 3.034229 2.507834 3.721553 1.404339 22 C 5.993136 4.412515 3.781238 2.454755 2.428212 23 C 6.344768 5.216514 4.282195 1.429391 2.808709 24 C 5.557624 4.949963 3.772775 2.455249 2.427890 25 C 4.172511 3.769092 2.494043 3.723375 1.403416 26 C 3.892368 6.283855 5.804871 10.372943 6.822112 27 C 4.898114 7.273923 6.598039 10.599520 7.422162 28 C 6.150287 8.564175 7.946857 11.930374 8.797388 29 C 6.611175 9.033814 8.603384 12.989389 9.605068 30 C 5.908823 8.265477 8.019260 12.816399 9.158564 31 C 4.569731 6.905663 6.670161 11.578634 7.833998 32 H 6.825226 7.960079 7.144022 9.148897 7.288415 33 H 5.763881 7.671031 7.291978 11.439707 8.179870 34 H 2.467262 4.232785 3.225385 7.163403 3.838192 35 H 2.116591 4.262915 4.337271 9.825971 5.712953 36 H 3.500182 1.078019 2.212948 6.615161 2.942029 37 H 4.843626 2.748391 2.733162 4.583385 2.162563 38 H 6.878536 5.073165 4.652146 2.675825 3.408968 39 H 6.196333 5.886593 4.639735 2.677094 3.408473 40 H 3.796005 4.041987 2.695741 4.593276 2.151797 41 H 4.913993 7.171381 6.319197 9.834896 6.956399 42 H 7.673198 10.098518 9.676591 14.002369 10.671403 43 H 6.554588 8.827385 8.721847 13.712305 9.936382 44 H 3.387766 5.141199 5.041506 9.978898 6.185148 45 H 2.568516 3.943055 3.588287 8.235669 4.556276 46 H 2.787062 4.835878 4.224883 8.610712 5.119997 47 H 2.699869 4.507649 4.411538 9.447937 5.595486 48 H 3.448709 5.731477 5.427379 10.273528 6.551768 21 22 23 24 25 21 C 0.000000 22 C 1.386033 0.000000 23 C 2.414876 1.403509 0.000000 24 C 2.788421 2.425368 1.402126 0.000000 25 C 2.414174 2.789512 2.415536 1.387468 0.000000 26 C 8.093152 9.141724 9.108990 8.002599 6.786256 27 C 8.751380 9.666054 9.434111 8.216102 7.125548 28 C 10.131360 11.045993 10.788589 9.547323 8.480458 29 C 10.905233 11.918958 11.785422 10.595780 9.447810 30 C 10.394851 11.508924 11.537554 10.440717 9.203426 31 C 9.043991 10.181831 10.272084 9.227803 7.959405 32 H 8.021681 8.512392 8.327126 7.614464 7.067975 33 H 9.195287 10.177388 10.259327 9.359219 8.285444 34 H 5.161706 6.057610 5.911844 4.797691 3.609469 35 H 6.815714 8.088703 8.424565 7.565773 6.188028 36 H 2.937384 4.258321 5.283235 5.291406 4.294028 37 H 1.082971 2.130682 3.389553 3.871151 3.401509 38 H 2.145950 1.082748 2.157365 3.406307 3.872231 39 H 3.871246 3.406579 2.156114 1.082829 2.146865 40 H 3.395093 3.871183 3.394832 2.140542 1.081675 41 H 8.301118 9.101474 8.740069 7.472991 6.483817 42 H 11.979110 12.981426 12.818207 11.607437 10.481395 43 H 11.128360 12.294556 12.404667 11.351670 10.081353 44 H 7.144390 8.317292 8.652493 7.881031 6.633715 45 H 5.489889 6.603453 6.922702 6.208448 5.010264 46 H 6.479776 7.466506 7.345759 6.183339 4.953637 47 H 6.798517 7.952609 8.105789 7.133985 5.822802 48 H 7.859701 8.963490 8.966892 7.850975 6.567823 26 27 28 29 30 26 C 0.000000 27 C 1.398633 0.000000 28 C 2.409809 1.384595 0.000000 29 C 2.835409 2.432457 1.384647 0.000000 30 C 2.449847 2.788048 2.378485 1.392238 0.000000 31 C 1.395937 2.377022 2.714406 2.394748 1.384444 32 H 5.746837 5.781546 6.613181 7.354360 7.327418 33 H 3.144750 3.650680 4.065829 4.083365 3.624202 34 H 3.210807 3.611084 4.993389 5.889312 5.655596 35 H 2.789231 4.071243 5.031029 5.099072 4.144831 36 H 7.333010 8.346331 9.631510 10.070133 9.256533 37 H 8.389421 9.188711 10.557102 11.219532 10.585396 38 H 10.114963 10.684585 12.067543 12.912364 12.456831 39 H 8.228752 8.259276 9.535949 10.674244 10.659785 40 H 5.974379 6.198707 7.528985 8.542619 8.388775 41 H 2.149624 1.080346 2.143687 3.403520 3.868236 42 H 3.917387 3.406961 2.147892 1.082184 2.164774 43 H 3.414884 3.870073 3.375034 2.163268 1.082556 44 H 2.771081 4.023042 4.968726 5.041187 4.107780 45 H 3.477468 4.502158 5.730154 6.168288 5.467789 46 H 3.354156 3.693854 4.755368 5.448342 5.223665 47 H 4.023271 4.758400 5.658816 5.968172 5.399763 48 H 2.683943 3.230293 3.953287 4.244864 3.837674 31 32 33 34 35 31 C 0.000000 32 H 6.570388 0.000000 33 H 3.118916 4.164851 0.000000 34 H 4.459462 5.132248 4.978518 0.000000 35 H 2.872033 7.161889 4.799117 3.501464 0.000000 36 H 7.898461 8.738018 8.587722 5.272293 5.201672 37 H 9.210444 8.416251 9.356806 5.684248 6.828273 38 H 11.113227 9.234752 11.012136 7.075295 8.954026 39 H 9.523660 7.727297 9.643954 5.082147 8.103343 40 H 7.204372 6.741857 7.701154 2.835720 5.651885 41 H 3.365494 5.461859 4.199024 3.163812 4.547896 42 H 3.387717 8.139983 4.851550 6.939292 6.105742 43 H 2.135840 8.097940 4.140064 6.579158 4.615897 44 H 2.858727 5.151244 2.735522 3.669527 2.549003 45 H 4.138960 4.587492 3.816945 2.582076 3.012500 46 H 4.256385 7.613981 6.285063 2.715784 3.065559 47 H 4.425198 8.716367 6.840764 3.931169 2.500485 48 H 3.055493 8.031748 5.741316 3.784507 2.478422 36 37 38 39 40 36 H 0.000000 37 H 2.320796 0.000000 38 H 4.716514 2.453020 0.000000 39 H 6.302957 4.953941 4.300974 0.000000 40 H 4.767308 4.298470 4.953905 2.467958 0.000000 41 H 8.245535 8.847651 10.140844 7.416610 5.515010 42 H 11.131171 12.300133 13.980563 11.644185 9.555323 43 H 9.769395 11.237383 13.212329 11.621794 9.306607 44 H 6.021635 7.139955 9.116848 8.404475 6.199643 45 H 4.840392 5.574652 7.413148 6.784207 4.703185 46 H 5.846243 6.917446 8.490367 6.403837 4.075590 47 H 5.398396 6.990065 8.881408 7.546313 5.166497 48 H 6.725690 8.140579 9.950580 8.113425 5.734072 41 42 43 44 45 41 H 0.000000 42 H 4.286421 0.000000 43 H 4.950378 2.522171 0.000000 44 H 4.499659 6.041803 4.587659 0.000000 45 H 4.571770 7.226640 6.121975 1.766813 0.000000 46 H 3.556559 6.396284 6.047839 4.796676 4.450804 47 H 4.944930 6.878007 5.966895 4.900064 4.833908 48 H 3.610593 5.137807 4.520562 4.420909 4.750762 46 47 48 46 H 0.000000 47 H 1.771040 0.000000 48 H 1.771629 1.767574 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): 0.2263321 0.0706479 0.0648555 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 3101.1421392956 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000667 -0.000236 0.000400 Rot= 1.000000 0.000012 -0.000010 0.000015 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2444 620. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544659 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009873 -0.000006720 0.000004511 2 9 0.000004445 0.000001336 -0.000004357 3 9 0.000009502 -0.000000262 -0.000006046 4 8 0.000001592 -0.000004156 -0.000023825 5 7 -0.000024073 0.000021577 0.000000230 6 7 0.000011717 0.000007402 -0.000002162 7 7 0.000006494 0.000003966 0.000002693 8 7 -0.000030758 0.000007528 -0.000002763 9 7 -0.000007963 0.000005157 -0.000009868 10 6 0.000000971 -0.000006542 0.000009616 11 6 -0.000004212 -0.000024566 0.000009295 12 6 -0.000004488 -0.000024776 -0.000007253 13 6 -0.000015227 0.000018006 -0.000010411 14 6 0.000013458 -0.000001696 0.000005341 15 6 -0.000004276 0.000001720 0.000004497 16 6 0.000050331 -0.000015474 -0.000003452 17 6 -0.000001817 0.000004446 -0.000007888 18 6 0.000005047 -0.000010237 0.000017004 19 6 0.000016570 -0.000010453 0.000020131 20 6 0.000005364 -0.000000817 -0.000005457 21 6 0.000003572 -0.000007031 -0.000015626 22 6 0.000009188 -0.000003358 -0.000014136 23 6 -0.000004792 0.000002345 -0.000003027 24 6 -0.000008991 0.000003795 0.000009623 25 6 -0.000013896 0.000011074 0.000007219 26 6 -0.000001490 -0.000005490 0.000007501 27 6 0.000009735 -0.000003487 -0.000005534 28 6 -0.000021683 0.000004476 0.000018332 29 6 0.000016397 0.000001717 -0.000009871 30 6 0.000000807 -0.000000322 0.000003044 31 6 -0.000009899 -0.000001413 0.000007576 32 1 0.000001725 0.000005376 0.000001066 33 1 -0.000003215 0.000005890 -0.000001546 34 1 -0.000006870 0.000007021 0.000008873 35 1 0.000004458 0.000011730 -0.000003637 36 1 0.000000614 0.000000314 0.000000619 37 1 -0.000002922 -0.000001287 0.000000201 38 1 0.000002906 -0.000002665 -0.000000514 39 1 0.000000321 0.000000437 0.000002851 40 1 0.000000399 -0.000000415 -0.000001669 41 1 0.000000497 0.000002219 -0.000000809 42 1 -0.000001898 0.000000879 0.000002753 43 1 -0.000001590 0.000000367 -0.000000697 44 1 -0.000004784 0.000007064 -0.000005290 45 1 0.000006618 0.000000128 0.000006791 46 1 0.000003146 0.000002409 0.000000162 47 1 -0.000002268 -0.000006804 -0.000002026 48 1 0.000001110 -0.000000407 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050331 RMS 0.000009699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030150 RMS 0.000005641 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -6.29D-08 DEPred=-6.60D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 2.87D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00234 0.00278 0.00462 0.00735 Eigenvalues --- 0.00874 0.01013 0.01262 0.01513 0.01571 Eigenvalues --- 0.01761 0.01831 0.01924 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 --- 0.02319 0.02412 0.02462 0.02495 0.02868 Eigenvalues --- 0.03863 0.04372 0.04546 0.05034 0.05421 Eigenvalues --- 0.05506 0.05578 0.05735 0.05981 0.06274 Eigenvalues --- 0.06882 0.08206 0.08585 0.09718 0.12845 Eigenvalues --- 0.15552 0.15835 0.15891 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16072 0.16120 0.16639 0.17791 Eigenvalues --- 0.18408 0.19270 0.20492 0.22037 0.22305 Eigenvalues --- 0.22364 0.22830 0.22999 0.23545 0.23634 Eigenvalues --- 0.24271 0.24409 0.24760 0.24931 0.24994 Eigenvalues --- 0.25011 0.25088 0.25201 0.25760 0.26182 Eigenvalues --- 0.26796 0.27090 0.28306 0.28732 0.29231 Eigenvalues --- 0.30077 0.32056 0.33500 0.34569 0.34714 Eigenvalues --- 0.34762 0.34808 0.35017 0.35143 0.35531 Eigenvalues --- 0.35632 0.35642 0.35652 0.35686 0.35749 Eigenvalues --- 0.35803 0.35994 0.36129 0.36242 0.36621 Eigenvalues --- 0.37417 0.37718 0.41308 0.41580 0.42162 Eigenvalues --- 0.42477 0.42862 0.44105 0.45196 0.46047 Eigenvalues --- 0.46220 0.46388 0.46707 0.47003 0.47170 Eigenvalues --- 0.48021 0.48264 0.48730 0.49335 0.50916 Eigenvalues --- 0.51309 0.52585 0.53361 0.53917 0.59389 Eigenvalues --- 0.63684 0.67979 1.31874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.01914020D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04273 -0.71841 -0.09614 -0.24904 -0.11695 RFO-DIIS coefs: 0.13780 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138366 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000121 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 3.30930 0.00001 0.00006 0.00002 0.00008 3.30938 R2 3.26149 -0.00000 -0.00005 0.00000 -0.00004 3.26144 R3 2.58629 -0.00001 -0.00002 0.00000 -0.00002 2.58627 R4 2.56525 0.00001 0.00001 -0.00003 -0.00001 2.56524 R5 2.67321 -0.00001 0.00007 -0.00007 -0.00001 2.67320 R6 1.84135 0.00001 0.00005 -0.00004 0.00001 1.84136 R7 2.56992 0.00001 -0.00002 0.00003 0.00002 2.56993 R8 2.55239 -0.00001 0.00001 -0.00001 0.00000 2.55239 R9 2.74801 0.00000 0.00005 -0.00002 0.00003 2.74804 R10 2.49733 -0.00000 -0.00004 0.00001 -0.00003 2.49730 R11 2.57375 -0.00000 0.00007 -0.00003 0.00004 2.57379 R12 2.49815 0.00001 -0.00002 0.00001 -0.00000 2.49814 R13 2.46074 -0.00002 -0.00000 -0.00003 -0.00003 2.46071 R14 2.61555 0.00001 0.00001 0.00001 0.00002 2.61557 R15 2.18494 -0.00001 0.00004 -0.00002 0.00001 2.18495 R16 2.03967 0.00000 -0.00002 0.00001 -0.00000 2.03967 R17 2.03846 0.00000 -0.00002 0.00002 -0.00000 2.03846 R18 2.95274 -0.00000 -0.00003 0.00003 -0.00001 2.95274 R19 2.05895 0.00001 -0.00002 0.00002 0.00000 2.05895 R20 2.05712 0.00001 -0.00003 0.00002 -0.00001 2.05711 R21 2.97832 -0.00002 0.00014 -0.00009 0.00005 2.97837 R22 2.89679 -0.00001 -0.00009 0.00003 -0.00006 2.89673 R23 2.91452 -0.00000 -0.00002 0.00000 -0.00002 2.91450 R24 2.85457 0.00001 -0.00003 0.00003 0.00001 2.85458 R25 2.06205 0.00000 -0.00003 0.00001 -0.00001 2.06204 R26 2.06116 0.00000 -0.00001 0.00000 -0.00001 2.06115 R27 2.06345 0.00001 0.00001 0.00001 0.00001 2.06346 R28 2.06187 0.00000 -0.00002 0.00002 -0.00001 2.06187 R29 2.59060 -0.00000 0.00001 -0.00000 0.00001 2.59060 R30 2.03716 0.00000 -0.00001 0.00001 -0.00001 2.03716 R31 2.78465 -0.00001 0.00004 -0.00003 0.00001 2.78466 R32 2.70116 0.00001 -0.00004 0.00004 -0.00001 2.70115 R33 2.65382 -0.00001 0.00003 -0.00002 0.00001 2.65382 R34 2.65207 -0.00002 0.00002 -0.00003 -0.00000 2.65207 R35 2.61922 0.00000 0.00003 -0.00002 0.00001 2.61923 R36 2.04652 0.00000 -0.00003 0.00001 -0.00001 2.04651 R37 2.65225 -0.00002 0.00000 -0.00001 -0.00001 2.65224 R38 2.04610 -0.00000 -0.00002 0.00001 -0.00001 2.04609 R39 2.64963 -0.00001 0.00000 -0.00001 -0.00001 2.64962 R40 2.62193 0.00001 0.00003 -0.00001 0.00002 2.62195 R41 2.04625 -0.00000 -0.00002 0.00001 -0.00001 2.04624 R42 2.04407 0.00000 -0.00002 0.00001 -0.00001 2.04406 R43 2.64303 0.00000 0.00000 0.00001 0.00001 2.64304 R44 2.63794 0.00000 -0.00006 0.00003 -0.00003 2.63791 R45 2.61651 -0.00001 -0.00002 0.00000 -0.00002 2.61649 R46 2.04156 -0.00000 0.00002 -0.00001 0.00001 2.04157 R47 2.61660 -0.00001 0.00004 -0.00002 0.00002 2.61663 R48 2.63095 0.00001 -0.00004 0.00001 -0.00002 2.63093 R49 2.04503 -0.00000 0.00001 -0.00001 0.00001 2.04504 R50 2.61622 0.00000 0.00003 -0.00001 0.00003 2.61625 R51 2.04573 0.00000 -0.00001 0.00001 -0.00000 2.04573 A1 1.55876 0.00000 -0.00006 0.00004 -0.00001 1.55874 A2 1.87816 -0.00002 0.00006 -0.00013 -0.00008 1.87808 A3 1.90612 -0.00001 0.00007 -0.00007 -0.00001 1.90612 A4 2.11116 0.00000 -0.00011 0.00005 -0.00007 2.11109 A5 2.26590 0.00001 0.00005 0.00003 0.00008 2.26598 A6 1.79345 0.00001 -0.00011 0.00011 0.00000 1.79345 A7 1.79250 0.00000 -0.00010 0.00008 -0.00002 1.79248 A8 1.96804 0.00001 0.00002 0.00002 0.00004 1.96808 A9 2.00434 -0.00001 0.00013 -0.00011 0.00001 2.00435 A10 2.12502 0.00001 -0.00005 0.00007 0.00003 2.12504 A11 2.15381 -0.00000 -0.00008 0.00004 -0.00004 2.15377 A12 1.92836 0.00000 0.00002 -0.00000 0.00002 1.92837 A13 2.14999 0.00000 -0.00009 0.00003 -0.00006 2.14993 A14 2.20481 -0.00000 0.00007 -0.00003 0.00005 2.20485 A15 1.98717 0.00001 -0.00004 0.00005 0.00001 1.98719 A16 1.89619 -0.00000 -0.00003 0.00004 0.00001 1.89620 A17 1.85106 -0.00001 0.00001 -0.00008 -0.00007 1.85099 A18 1.92619 -0.00000 0.00003 -0.00002 0.00001 1.92620 A19 1.90755 0.00000 0.00003 -0.00001 0.00002 1.90758 A20 1.89227 0.00000 -0.00001 0.00002 0.00001 1.89228 A21 1.91677 0.00000 0.00001 0.00003 0.00003 1.91680 A22 1.92534 -0.00000 0.00005 -0.00013 -0.00008 1.92526 A23 1.86440 -0.00001 0.00005 -0.00006 -0.00001 1.86439 A24 1.90143 -0.00001 -0.00005 0.00002 -0.00003 1.90140 A25 1.92432 0.00001 -0.00010 0.00012 0.00003 1.92434 A26 1.93152 0.00001 0.00004 0.00002 0.00006 1.93158 A27 1.95863 0.00000 0.00003 -0.00003 0.00000 1.95863 A28 1.93559 0.00001 -0.00013 0.00010 -0.00003 1.93556 A29 1.87874 -0.00001 0.00009 -0.00010 -0.00001 1.87873 A30 1.91384 -0.00001 0.00006 -0.00002 0.00005 1.91389 A31 1.89327 0.00001 -0.00002 0.00002 -0.00000 1.89327 A32 1.88136 0.00000 -0.00004 0.00003 -0.00001 1.88134 A33 1.93393 -0.00001 0.00016 -0.00010 0.00006 1.93399 A34 1.92043 0.00001 -0.00009 0.00007 -0.00001 1.92042 A35 1.93279 0.00000 -0.00009 0.00004 -0.00005 1.93274 A36 1.89314 -0.00000 0.00000 0.00000 0.00001 1.89315 A37 1.89513 0.00000 0.00005 -0.00003 0.00002 1.89515 A38 1.88725 -0.00000 -0.00004 0.00002 -0.00002 1.88722 A39 1.97908 -0.00001 0.00002 -0.00005 -0.00002 1.97906 A40 2.13349 -0.00002 -0.00015 -0.00001 -0.00016 2.13333 A41 2.17041 0.00003 0.00012 0.00006 0.00018 2.17059 A42 1.93087 -0.00000 0.00010 -0.00005 0.00005 1.93091 A43 2.10251 0.00000 -0.00008 0.00003 -0.00005 2.10246 A44 2.24957 -0.00000 -0.00002 0.00002 0.00000 2.24957 A45 1.98796 -0.00001 -0.00007 0.00003 -0.00005 1.98791 A46 2.08968 -0.00000 0.00005 -0.00003 0.00001 2.08969 A47 2.20543 0.00001 0.00003 0.00001 0.00004 2.20547 A48 2.11580 0.00000 0.00003 0.00000 0.00003 2.11583 A49 2.09753 0.00000 0.00002 -0.00000 0.00002 2.09755 A50 2.06985 -0.00001 -0.00005 -0.00000 -0.00005 2.06980 A51 2.11123 0.00000 0.00003 -0.00000 0.00003 2.11126 A52 2.09851 -0.00000 0.00002 0.00000 0.00003 2.09854 A53 2.07331 -0.00000 -0.00005 -0.00000 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3.12274 D42 3.09947 0.00000 -0.00015 0.00013 -0.00002 3.09945 D43 -1.03659 0.00000 -0.00014 0.00016 0.00002 -1.03657 D44 1.01753 0.00000 -0.00021 0.00019 -0.00001 1.01752 D45 0.98102 -0.00000 -0.00002 -0.00005 -0.00007 0.98095 D46 3.12814 -0.00001 -0.00001 -0.00002 -0.00003 3.12811 D47 -1.10092 -0.00000 -0.00008 0.00001 -0.00007 -1.10099 D48 -0.01631 -0.00000 -0.00019 0.00012 -0.00007 -0.01639 D49 3.13692 -0.00000 -0.00002 0.00001 -0.00002 3.13690 D50 2.06565 0.00000 -0.00021 0.00018 -0.00003 2.06562 D51 -1.06430 0.00000 -0.00004 0.00007 0.00003 -1.06427 D52 -2.11265 0.00000 -0.00031 0.00030 -0.00001 -2.11266 D53 1.04058 0.00000 -0.00014 0.00019 0.00005 1.04063 D54 1.02963 0.00000 0.00009 -0.00009 -0.00001 1.02963 D55 3.12318 0.00000 0.00014 -0.00011 0.00003 3.12321 D56 -1.07452 0.00001 -0.00002 -0.00002 -0.00004 -1.07456 D57 -1.12969 -0.00000 0.00019 -0.00019 -0.00001 -1.12969 D58 0.96386 -0.00000 0.00024 -0.00021 0.00003 0.96389 D59 3.04935 -0.00000 0.00008 -0.00012 -0.00004 3.04931 D60 3.10304 -0.00000 0.00021 -0.00023 -0.00002 3.10302 D61 -1.08660 -0.00000 0.00026 -0.00024 0.00002 -1.08658 D62 0.99889 -0.00000 0.00010 -0.00015 -0.00005 0.99884 D63 2.32262 0.00000 0.00051 -0.00002 0.00049 2.32311 D64 -0.84208 -0.00000 0.00047 -0.00014 0.00033 -0.84175 D65 -1.78780 0.00000 0.00051 -0.00000 0.00051 -1.78729 D66 1.33068 0.00000 0.00046 -0.00012 0.00034 1.33102 D67 0.27009 0.00001 0.00050 0.00002 0.00052 0.27062 D68 -2.89461 0.00000 0.00046 -0.00009 0.00036 -2.89425 D69 -0.01194 0.00000 0.00018 -0.00005 0.00013 -0.01182 D70 -3.13667 0.00000 0.00000 0.00002 0.00002 -3.13665 D71 3.10587 0.00000 0.00029 -0.00004 0.00025 3.10612 D72 -0.01885 0.00000 0.00011 0.00003 0.00014 -0.01871 D73 2.86949 0.00000 0.00163 0.00016 0.00180 2.87129 D74 -0.27549 0.00000 0.00169 0.00013 0.00181 -0.27367 D75 -0.28986 0.00001 0.00182 0.00009 0.00191 -0.28795 D76 2.84835 0.00001 0.00187 0.00006 0.00193 2.85027 D77 3.12705 0.00000 0.00014 -0.00002 0.00011 3.12716 D78 -0.03211 0.00000 0.00026 -0.00004 0.00022 -0.03190 D79 -0.01121 0.00000 0.00009 0.00001 0.00010 -0.01111 D80 3.11281 0.00000 0.00021 -0.00001 0.00020 3.11301 D81 -3.12893 -0.00000 -0.00011 0.00002 -0.00009 -3.12902 D82 0.00561 -0.00000 -0.00010 0.00001 -0.00009 0.00552 D83 0.00937 -0.00000 -0.00006 -0.00002 -0.00008 0.00929 D84 -3.13928 -0.00000 -0.00005 -0.00002 -0.00008 -3.13936 D85 0.00547 -0.00000 -0.00003 -0.00002 -0.00005 0.00543 D86 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D87 -3.11880 -0.00000 -0.00015 0.00000 -0.00015 -3.11895 D88 0.01360 -0.00000 -0.00012 0.00002 -0.00010 0.01350 D89 3.14135 0.00000 -0.00009 0.00007 -0.00002 3.14133 D90 0.00229 -0.00000 -0.00005 0.00002 -0.00003 0.00226 D91 0.00892 -0.00000 -0.00012 0.00005 -0.00007 0.00885 D92 -3.13014 -0.00000 -0.00008 0.00000 -0.00008 -3.13022 D93 3.14003 0.00000 0.00011 -0.00007 0.00004 3.14007 D94 0.00022 -0.00000 0.00006 -0.00004 0.00002 0.00024 D95 -0.00410 0.00000 0.00007 -0.00003 0.00005 -0.00405 D96 3.13928 0.00000 0.00002 0.00000 0.00003 3.13931 D97 -0.00183 0.00000 -0.00001 0.00002 0.00001 -0.00182 D98 -3.13634 0.00000 -0.00003 0.00003 0.00000 -3.13634 D99 3.13797 0.00000 0.00003 -0.00001 0.00003 3.13800 D100 0.00346 0.00000 0.00002 -0.00000 0.00002 0.00348 D101 -3.13239 0.00000 0.00007 -0.00001 0.00006 -3.13234 D102 0.00797 0.00000 0.00018 -0.00008 0.00010 0.00807 D103 -0.00170 0.00000 -0.00009 0.00010 0.00000 -0.00169 D104 3.13867 0.00000 0.00002 0.00002 0.00004 3.13871 D105 -0.00856 0.00000 -0.00014 0.00012 -0.00001 -0.00857 D106 3.13265 -0.00000 0.00001 -0.00005 -0.00003 3.13262 D107 -3.13891 0.00000 0.00002 0.00002 0.00004 -3.13887 D108 0.00230 -0.00000 0.00017 -0.00015 0.00002 0.00232 D109 -3.14116 -0.00000 -0.00001 -0.00002 -0.00003 -3.14119 D110 0.00038 0.00000 -0.00006 0.00004 -0.00003 0.00036 D111 0.00167 0.00000 -0.00012 0.00006 -0.00007 0.00160 D112 -3.13997 0.00000 -0.00018 0.00012 -0.00007 -3.14004 D113 -3.14116 -0.00000 0.00008 -0.00006 0.00002 -3.14114 D114 -0.00042 0.00000 -0.00001 0.00003 0.00002 -0.00040 D115 0.00048 -0.00000 0.00014 -0.00012 0.00002 0.00050 D116 3.14122 -0.00000 0.00005 -0.00003 0.00002 3.14124 D117 0.00004 0.00000 -0.00006 0.00007 0.00001 0.00005 D118 -3.14085 0.00000 -0.00010 0.00008 -0.00002 -3.14088 D119 -3.14068 -0.00000 0.00004 -0.00003 0.00001 -3.14068 D120 0.00161 -0.00000 -0.00001 -0.00001 -0.00002 0.00158 D121 3.13973 -0.00000 0.00005 -0.00009 -0.00005 3.13968 D122 -0.00149 0.00000 -0.00010 0.00007 -0.00003 -0.00152 D123 -0.00255 -0.00000 0.00009 -0.00011 -0.00002 -0.00256 D124 3.13942 0.00000 -0.00006 0.00006 0.00000 3.13942 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008612 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-4.781032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939115 8.046511 6.739041 2 9 0 -2.011907 10.799875 2.734300 3 9 0 2.404146 9.318981 -0.076335 4 8 0 1.115219 8.456211 4.464661 5 7 0 1.106290 11.278699 5.075125 6 7 0 2.086419 11.094384 5.999699 7 7 0 2.657189 12.747517 4.566150 8 7 0 -0.477105 7.368424 6.511311 9 7 0 3.723668 4.061212 11.976179 10 6 0 2.989726 11.993587 5.650601 11 6 0 1.470013 12.270505 4.233505 12 6 0 -0.102876 10.471116 5.095697 13 6 0 -0.040399 9.215926 4.167221 14 6 0 -1.337514 8.349025 4.390888 15 6 0 -1.382359 7.116716 3.464576 16 6 0 -1.448250 7.906561 5.830959 17 6 0 -2.155054 7.325936 8.097234 18 6 0 -0.847807 7.036469 7.802869 19 6 0 2.956549 4.566979 11.274333 20 6 0 0.133692 6.411634 8.707123 21 6 0 -0.086736 6.353725 10.092849 22 6 0 0.832173 5.749639 10.936524 23 6 0 2.006023 5.190651 10.407914 24 6 0 2.241735 5.250337 9.027039 25 6 0 1.314346 5.855477 8.191065 26 6 0 0.076792 9.645976 2.700574 27 6 0 1.198559 9.285353 1.947064 28 6 0 1.302321 9.686885 0.626047 29 6 0 0.332792 10.445645 -0.007655 30 6 0 -0.789732 10.813798 0.729025 31 6 0 -0.891881 10.412152 2.049999 32 1 0 3.912569 12.113649 6.197350 33 1 0 0.851187 12.608804 3.417284 34 1 0 0.962604 8.008883 5.316763 35 1 0 -2.199490 8.980167 4.168756 36 1 0 -2.699871 7.143331 9.009346 37 1 0 -0.976022 6.797868 10.522639 38 1 0 0.651999 5.714665 12.003597 39 1 0 3.147381 4.821918 8.616228 40 1 0 1.498481 5.894651 7.125904 41 1 0 1.981072 8.694714 2.400912 42 1 0 0.452368 10.739273 -1.042359 43 1 0 -1.582594 11.405969 0.290130 44 1 0 -0.948075 11.102454 4.823361 45 1 0 -0.232377 10.149230 6.127501 46 1 0 -0.514045 6.477228 3.628119 47 1 0 -2.283888 6.533075 3.661903 48 1 0 -1.397575 7.421225 2.416946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947593 0.000000 3 F 8.753226 5.440059 0.000000 4 O 4.666721 4.273854 4.798578 0.000000 5 N 5.438838 3.928345 5.662373 2.887765 0.000000 6 N 5.923863 5.248414 6.338075 3.203050 1.359949 7 N 7.624928 5.380468 5.776812 4.561061 2.195852 8 N 2.563817 5.328817 7.450058 2.812037 4.456458 9 N 9.364983 12.795262 13.215460 9.085314 10.323146 10 C 7.205225 5.911522 6.347773 4.175315 2.095129 11 C 6.600018 4.066219 5.306488 3.837727 1.350665 12 C 4.077197 3.054288 5.861953 2.437581 1.454200 13 C 4.047758 2.906717 4.898387 1.414599 2.528680 14 C 2.858403 3.034099 5.907361 2.456182 3.875997 15 C 3.743011 3.807268 5.632552 3.005381 5.109731 16 C 1.751250 4.275309 7.192497 2.956393 4.297473 17 C 1.725882 6.391385 9.569000 5.016751 5.949273 18 C 2.554503 6.419403 8.824223 4.124654 5.408844 19 C 8.211874 11.681896 12.317643 8.055324 9.322060 20 C 3.998539 7.715884 9.526635 4.810632 6.150259 21 C 4.716951 8.810379 10.881615 6.127124 7.131356 22 C 6.092381 10.043414 11.683081 7.020731 8.062360 23 C 6.787559 10.319472 11.274799 6.839566 8.143248 24 C 6.316228 9.406881 9.972546 5.688757 7.297124 25 C 5.000094 8.080057 9.029587 4.548578 6.258092 26 C 5.288024 2.386480 3.637956 2.367673 3.060090 27 C 6.451210 3.636016 2.355572 2.651927 3.710352 28 C 7.619009 4.082595 1.357466 4.035409 4.729334 29 C 7.872682 3.625109 2.358940 4.956980 5.208353 30 C 6.956869 2.348412 3.617172 4.810617 4.764412 31 C 5.636891 1.368597 4.071868 3.699291 3.727597 32 H 7.986277 6.986998 7.031687 4.919779 3.135559 33 H 6.798160 3.454852 5.043807 4.290774 2.140723 34 H 4.153036 4.827678 5.734101 0.974408 3.281880 35 H 2.832865 2.324691 6.271288 3.368885 4.127098 36 H 2.455047 7.295190 10.645846 6.077230 6.860483 37 H 4.441673 8.817445 11.407006 6.619855 7.354541 38 H 6.785953 10.903009 12.727367 8.035309 8.897672 39 H 7.139136 9.846385 9.815122 5.879904 7.641693 40 H 4.946962 7.461249 8.026115 3.713583 5.774728 41 H 6.591492 4.526227 2.589490 2.250698 3.820162 42 H 8.905241 4.509931 2.599975 5.998251 6.175938 43 H 7.396929 2.554531 4.514854 5.779791 5.490217 44 H 4.119813 2.363783 6.198805 3.374678 2.077225 45 H 3.481643 3.886371 6.791771 2.728987 2.043337 46 H 4.245168 4.661307 5.505849 2.696419 5.270051 47 H 3.491217 4.374929 6.611608 3.987079 6.000955 48 H 4.631181 3.448680 4.926562 3.402714 5.311814 6 7 8 9 10 6 N 0.000000 7 N 2.261346 0.000000 8 N 4.551503 6.522429 0.000000 9 N 9.373602 11.467249 7.645190 0.000000 10 C 1.321513 1.361993 5.843960 10.172226 0.000000 11 C 2.209674 1.321961 5.745438 11.507409 2.096276 12 C 2.449224 3.616681 3.430846 10.152356 3.491422 13 C 3.377860 4.461867 3.016410 10.085588 4.370065 14 C 4.674247 5.944333 2.489594 10.076584 5.796095 15 C 5.855008 7.016932 3.188329 10.385327 6.904904 16 C 4.762833 6.472188 1.302149 8.905008 6.035887 17 C 6.049045 8.063484 2.309214 7.762990 7.364899 18 C 5.322385 7.441600 1.384101 6.867828 6.628117 19 C 8.437174 10.583502 6.505724 1.156227 9.315683 20 C 5.750778 7.978666 2.471864 5.394362 6.975490 21 C 6.629505 8.885612 3.742915 4.829257 7.810648 22 C 7.383203 9.637564 4.890520 3.506053 8.460668 23 C 7.368371 9.573737 5.108046 2.585612 8.359404 24 C 6.583449 8.733833 4.266998 3.508215 7.578341 25 C 5.730998 7.902117 2.884420 4.832319 6.851077 26 C 4.125617 4.445040 4.473898 11.424804 4.764360 27 C 4.526007 4.579715 5.226358 11.586672 4.925342 28 C 5.609991 5.169868 6.570993 12.897155 5.780515 29 C 6.291611 5.623266 7.254112 13.995403 6.439820 30 C 6.010905 5.508544 6.738188 13.873236 6.316496 31 C 4.993580 4.937695 5.416607 12.655702 5.525590 32 H 2.100664 2.153736 6.471860 9.913239 1.079346 33 H 3.238539 2.144942 6.228880 12.432505 3.152705 34 H 3.354054 5.088191 1.977346 8.219209 4.483139 35 H 5.117742 6.159397 3.324438 10.965207 6.180981 36 H 6.897635 8.935713 3.351348 7.717734 8.196198 37 H 6.949502 9.169421 4.082303 5.629312 8.152263 38 H 8.188146 10.430599 5.845938 3.488525 9.233113 39 H 6.878640 8.913951 4.904311 3.492858 7.762256 40 H 5.352685 7.406532 2.540211 5.642528 6.449601 41 H 4.326752 4.644415 4.969614 10.779226 4.739243 42 H 7.237874 6.352138 8.323730 14.992673 7.266857 43 H 6.793962 6.169267 7.498465 14.787347 7.070082 44 H 3.254533 3.971185 4.124799 11.071002 4.121252 45 H 2.507283 4.187899 2.817816 9.323159 3.743132 46 H 5.805595 7.088945 3.018012 9.668787 6.840838 47 H 6.735757 7.990694 3.475831 10.551210 7.847491 48 H 6.202131 7.030616 4.196889 11.353226 7.114171 11 12 13 14 15 11 C 0.000000 12 C 2.540700 0.000000 13 C 3.408253 1.562521 0.000000 14 C 4.825451 2.554282 1.576087 0.000000 15 C 5.940439 3.943302 2.588677 1.542287 0.000000 16 C 5.487451 2.987906 2.542539 1.510577 2.495590 17 C 7.246949 4.807579 4.846527 3.930914 4.701314 18 C 6.745945 4.436271 4.315075 3.688391 4.371839 19 C 10.541696 9.077138 9.005855 8.951237 9.290833 20 C 7.491688 5.438544 5.339014 4.954576 5.502713 21 C 8.471344 6.474929 6.580836 6.169119 6.796676 22 C 9.373313 7.568482 7.655063 7.369512 7.912210 23 C 9.409302 7.781414 7.703046 7.573584 7.962462 24 C 8.535589 6.943283 6.674718 6.626220 6.896262 25 C 7.539171 5.735325 5.414727 5.262271 5.585933 26 C 3.343515 2.539636 1.532884 2.557245 3.018274 27 C 3.769964 3.607444 2.543410 3.644262 3.696886 28 C 4.440378 4.750512 3.816361 4.788802 4.676593 29 C 4.755084 5.121978 4.368189 5.151011 5.106848 30 C 4.416992 4.433625 3.864698 4.447967 4.637118 31 C 3.714797 3.146789 2.576550 3.151959 3.619599 32 H 3.138052 4.476087 5.305108 6.708135 7.776481 33 H 1.078707 2.880455 3.587333 4.887130 5.929081 34 H 4.426323 2.691971 1.945357 2.502696 3.118560 35 H 4.929073 2.734581 2.171925 1.091185 2.153142 36 H 8.153803 5.756317 5.900391 4.963856 5.699212 37 H 8.688270 6.611114 6.863943 6.335230 7.076936 38 H 10.199142 8.420970 8.610866 8.297671 8.889277 39 H 8.803594 7.407546 7.018753 7.099878 7.233544 40 H 7.001307 5.256436 4.706678 4.641889 4.816431 41 H 4.050414 3.841914 2.734566 3.884908 3.864470 42 H 5.587040 6.168949 5.450058 6.199769 6.066433 43 H 5.061229 5.114391 4.712377 5.120663 5.339934 44 H 2.749440 1.089548 2.193943 2.814261 4.233321 45 H 3.314387 1.088577 2.179589 2.734573 4.196400 46 H 6.153457 4.274808 2.831155 2.182554 1.090716 47 H 6.880160 4.724483 3.533593 2.173642 1.091938 48 H 5.919329 4.260725 2.850674 2.181941 1.091094 16 17 18 19 20 16 C 0.000000 17 C 2.443910 0.000000 18 C 2.237413 1.370889 0.000000 19 C 7.757923 6.620746 5.711617 0.000000 20 C 3.606892 2.538951 1.473579 4.238140 0.000000 21 C 4.735898 3.034076 2.507864 3.721551 1.404343 22 C 5.993283 4.412461 3.781278 2.454744 2.428239 23 C 6.344816 5.216632 4.282249 1.429387 2.808756 24 C 5.557557 4.950192 3.772815 2.455252 2.427921 25 C 4.172408 3.769322 2.494062 3.723384 1.403414 26 C 3.892381 6.283921 5.804983 10.372972 6.822231 27 C 4.898092 7.273968 6.598147 10.599599 7.422304 28 C 6.150309 8.564237 7.946982 11.930460 8.797543 29 C 6.611239 9.033891 8.603521 12.989459 9.605220 30 C 5.908926 8.265579 8.019405 12.816430 9.158702 31 C 4.569814 6.905750 6.670284 11.578635 7.834108 32 H 6.824384 7.959134 7.142593 9.145598 7.286416 33 H 5.764055 7.671253 7.291835 11.438388 8.179372 34 H 2.467202 4.232875 3.225508 7.163459 3.838338 35 H 2.116580 4.262791 4.337255 9.825995 5.712957 36 H 3.500174 1.078016 2.212950 6.615349 2.942074 37 H 4.843971 2.748011 2.733225 4.583341 2.162577 38 H 6.878729 5.073008 4.652171 2.675809 3.408980 39 H 6.196174 5.886873 4.639754 2.677113 3.408486 40 H 3.795773 4.042323 2.695756 4.593270 2.151784 41 H 4.913925 7.171413 6.319293 9.835005 6.956548 42 H 7.673272 10.098598 9.676739 14.002465 10.671571 43 H 6.554746 8.827528 8.722023 13.712341 9.936539 44 H 3.388091 5.141705 5.041801 9.978654 6.185275 45 H 2.568238 3.943035 3.588160 8.235329 4.556104 46 H 2.787156 4.835929 4.225244 8.611542 5.120561 47 H 2.699919 4.507481 4.411727 9.448640 5.595863 48 H 3.448711 5.731363 5.427564 10.274162 6.552128 21 22 23 24 25 21 C 0.000000 22 C 1.386038 0.000000 23 C 2.414880 1.403503 0.000000 24 C 2.788403 2.425345 1.402119 0.000000 25 C 2.414138 2.789487 2.415539 1.387478 0.000000 26 C 8.093911 9.142370 9.109058 8.002049 6.785641 27 C 8.752156 9.666742 9.434223 8.215571 7.124957 28 C 10.132116 11.046668 10.788709 9.546838 8.479937 29 C 10.905962 11.919602 11.785531 10.595329 9.447334 30 C 10.395560 11.509532 11.537631 10.440255 9.202942 31 C 9.044697 10.182423 10.272131 9.227295 7.958859 32 H 8.021601 8.511712 8.324162 7.609461 7.063313 33 H 9.196135 10.177794 10.258243 9.356817 8.283172 34 H 5.162525 6.058293 5.911934 4.797072 3.608669 35 H 6.815923 8.088880 8.424598 7.565647 6.187867 36 H 2.936994 4.258137 5.283408 5.291806 4.294426 37 H 1.082965 2.130647 3.389528 3.871128 3.401488 38 H 2.145946 1.082742 2.157354 3.406282 3.872199 39 H 3.871221 3.406556 2.156108 1.082822 2.146864 40 H 3.395058 3.871152 3.394820 2.140532 1.081669 41 H 8.301924 9.102203 8.740203 7.472432 6.483183 42 H 11.979838 12.982078 12.818339 11.607025 10.480964 43 H 11.129064 12.295157 12.404753 11.351250 10.080923 44 H 7.145617 8.318214 8.652360 7.879915 6.632552 45 H 5.490998 6.604270 6.922419 6.207069 5.008690 46 H 6.480014 7.466892 7.346540 6.184490 4.954802 47 H 6.798288 7.952592 8.106424 7.135220 5.824065 48 H 7.859856 8.963771 8.967469 7.851793 6.568602 26 27 28 29 30 26 C 0.000000 27 C 1.398637 0.000000 28 C 2.409825 1.384587 0.000000 29 C 2.835403 2.432439 1.384659 0.000000 30 C 2.449832 2.788022 2.378491 1.392226 0.000000 31 C 1.395923 2.377017 2.714437 2.394762 1.384459 32 H 5.747177 5.781872 6.613773 7.355211 7.328289 33 H 3.145110 3.650691 4.065973 4.083895 3.625107 34 H 3.210792 3.611083 4.993387 5.889304 5.655579 35 H 2.789322 4.071337 5.031194 5.099263 4.145042 36 H 7.333055 8.346366 9.631558 10.070185 9.256602 37 H 8.390759 9.190041 10.558399 11.220800 10.586655 38 H 10.115943 10.685616 12.068558 12.913336 12.457757 39 H 8.227698 8.258202 9.534943 10.673311 10.658867 40 H 5.973038 6.197354 7.527793 8.541549 8.387729 41 H 2.149646 1.080351 2.143654 3.403496 3.868214 42 H 3.917385 3.406954 2.147911 1.082187 2.164755 43 H 3.414876 3.870046 3.375029 2.163238 1.082555 44 H 2.770904 4.022807 4.968456 5.040906 4.107552 45 H 3.477453 4.502212 5.730188 6.168259 5.467709 46 H 3.354160 3.693849 4.755367 5.448332 5.223657 47 H 4.023321 4.758481 5.658960 5.968323 5.399895 48 H 2.683974 3.230428 3.953476 4.244994 3.837721 31 32 33 34 35 31 C 0.000000 32 H 6.571023 0.000000 33 H 3.119781 4.164853 0.000000 34 H 4.459436 5.130968 4.977922 0.000000 35 H 2.872204 7.161785 4.799828 3.501450 0.000000 36 H 7.898515 8.737033 8.587932 5.272388 5.201505 37 H 9.211718 8.418074 9.359046 5.685593 6.828699 38 H 11.114138 9.235303 11.013337 7.076274 8.954285 39 H 9.522695 7.720481 9.640390 5.080990 8.103090 40 H 7.203226 6.735427 7.697578 2.833749 5.651559 41 H 3.365500 5.461935 4.198780 3.163831 4.547950 42 H 3.387726 8.140964 4.852074 6.939295 6.105942 43 H 2.135859 8.098943 4.141159 6.579154 4.616148 44 H 2.858534 5.151332 2.735596 3.669376 2.549245 45 H 4.138852 4.587418 3.816922 2.581930 3.012129 46 H 4.256390 7.613481 6.285264 2.716244 3.065570 47 H 4.425287 8.715927 6.841273 3.931448 2.500457 48 H 3.055490 8.031682 5.741827 3.784802 2.478347 36 37 38 39 40 36 H 0.000000 37 H 2.319710 0.000000 38 H 4.716106 2.452961 0.000000 39 H 6.303480 4.953911 4.300953 0.000000 40 H 4.767884 4.298461 4.953868 2.467932 0.000000 41 H 8.245569 8.849004 10.141926 7.415455 5.513510 42 H 11.131226 12.301388 13.981541 11.643302 9.554331 43 H 9.769500 11.238628 13.213238 11.620942 9.305668 44 H 6.022119 7.142269 9.118349 8.402602 6.197464 45 H 4.840350 5.576905 7.414580 6.782093 4.700439 46 H 5.846293 6.917415 8.490571 6.405257 4.077273 47 H 5.398204 6.989301 8.881052 7.547985 5.168482 48 H 6.725544 8.140549 9.950727 8.114438 5.735142 41 42 43 44 45 41 H 0.000000 42 H 4.286406 0.000000 43 H 4.950355 2.522118 0.000000 44 H 4.499485 6.041508 4.587475 0.000000 45 H 4.571919 7.226612 6.121877 1.766816 0.000000 46 H 3.556527 6.396276 6.047847 4.796843 4.450826 47 H 4.944963 6.878174 5.967056 4.900266 4.833679 48 H 3.610718 5.137949 4.520593 4.420897 4.750570 46 47 48 46 H 0.000000 47 H 1.771046 0.000000 48 H 1.771636 1.767563 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): 0.2263348 0.0706557 0.0648536 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 3101.1539464942 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000671 -0.000402 0.000576 Rot= 1.000000 0.000018 -0.000014 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3127 1725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1360 741. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544662 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000001920 0.000001533 0.000002439 2 9 0.000001170 -0.000001725 -0.000000343 3 9 0.000010477 -0.000001193 -0.000008796 4 8 0.000001638 -0.000003816 -0.000006304 5 7 -0.000018985 0.000005101 -0.000003241 6 7 0.000003450 0.000007755 -0.000000133 7 7 0.000004561 -0.000007104 0.000013739 8 7 -0.000019467 0.000009539 -0.000007610 9 7 -0.000020157 0.000011722 -0.000020234 10 6 0.000010773 0.000007759 -0.000004749 11 6 -0.000021221 -0.000023017 0.000012665 12 6 0.000005020 -0.000007254 -0.000006515 13 6 -0.000024631 0.000002829 -0.000000786 14 6 0.000041698 0.000007121 0.000007026 15 6 -0.000016544 0.000000560 0.000003574 16 6 0.000014777 -0.000023122 0.000001541 17 6 -0.000004048 -0.000005442 -0.000001812 18 6 0.000002721 -0.000003322 0.000013570 19 6 0.000030439 -0.000017831 0.000030942 20 6 0.000007660 -0.000000677 -0.000005239 21 6 0.000007473 -0.000008814 -0.000007122 22 6 -0.000002042 0.000003223 -0.000022867 23 6 -0.000001495 0.000000626 -0.000004576 24 6 -0.000019132 0.000009520 0.000005535 25 6 -0.000007488 0.000004939 0.000005186 26 6 0.000007051 -0.000004332 0.000005228 27 6 0.000018164 -0.000012060 -0.000006285 28 6 -0.000036287 0.000012469 0.000016797 29 6 0.000027897 -0.000003202 -0.000014812 30 6 -0.000004368 0.000000939 0.000012230 31 6 -0.000008058 0.000006919 -0.000008852 32 1 0.000001718 0.000003623 0.000002847 33 1 0.000000758 0.000006242 -0.000007243 34 1 -0.000000919 0.000004161 -0.000001516 35 1 -0.000001329 0.000014151 -0.000004237 36 1 -0.000000851 -0.000001912 0.000000738 37 1 -0.000003535 0.000000922 0.000002034 38 1 0.000001777 -0.000002680 0.000003581 39 1 0.000004336 -0.000001294 0.000000900 40 1 0.000002431 -0.000000636 -0.000002059 41 1 -0.000003122 0.000006718 0.000001553 42 1 -0.000000874 0.000000152 0.000004511 43 1 -0.000003795 0.000000561 0.000001085 44 1 -0.000003830 0.000006261 -0.000004271 45 1 0.000002744 -0.000001354 0.000008004 46 1 0.000006371 0.000004042 0.000002553 47 1 0.000002163 -0.000005998 -0.000002758 48 1 0.000002993 -0.000002603 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041698 RMS 0.000010501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030904 RMS 0.000005642 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= -3.20D-08 DEPred=-4.78D-08 R= 6.70D-01 Trust test= 6.70D-01 RLast= 4.32D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00233 0.00308 0.00403 0.00729 Eigenvalues --- 0.00874 0.01026 0.01263 0.01503 0.01571 Eigenvalues --- 0.01762 0.01835 0.01933 0.02039 0.02056 Eigenvalues --- 0.02114 0.02121 0.02140 0.02156 0.02158 Eigenvalues --- 0.02160 0.02188 0.02194 0.02202 0.02209 Eigenvalues --- 0.02228 0.02239 0.02261 0.02284 0.02292 Eigenvalues --- 0.02319 0.02415 0.02479 0.02507 0.02875 Eigenvalues --- 0.04133 0.04367 0.04545 0.05035 0.05413 Eigenvalues --- 0.05495 0.05629 0.05747 0.05980 0.06267 Eigenvalues --- 0.06904 0.08374 0.08574 0.09708 0.12859 Eigenvalues --- 0.15629 0.15881 0.15924 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16020 0.16089 0.16399 0.16656 0.17861 Eigenvalues --- 0.18388 0.19415 0.21120 0.22041 0.22294 Eigenvalues --- 0.22457 0.22978 0.23326 0.23473 0.23732 Eigenvalues --- 0.24294 0.24372 0.24775 0.24915 0.24994 Eigenvalues --- 0.25012 0.25132 0.25233 0.25761 0.26188 Eigenvalues --- 0.26552 0.27166 0.28324 0.28711 0.29232 Eigenvalues --- 0.30128 0.32073 0.33531 0.34585 0.34725 Eigenvalues --- 0.34777 0.34825 0.35034 0.35116 0.35519 Eigenvalues --- 0.35622 0.35645 0.35670 0.35694 0.35766 Eigenvalues --- 0.35817 0.36038 0.36128 0.36242 0.36779 Eigenvalues --- 0.37327 0.37791 0.41297 0.41551 0.42161 Eigenvalues --- 0.42592 0.42994 0.44053 0.45201 0.45965 Eigenvalues --- 0.46120 0.46386 0.46697 0.46790 0.47085 Eigenvalues --- 0.48071 0.48258 0.48720 0.49339 0.50892 Eigenvalues --- 0.51314 0.52066 0.53443 0.54574 0.59233 Eigenvalues --- 0.63638 0.67898 1.32756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.31733080D-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: 1.12219 0.16715 -0.29868 0.00934 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051691 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30938 0.00000 0.00002 0.00001 0.00004 3.30942 R2 3.26144 -0.00000 -0.00001 0.00000 -0.00001 3.26143 R3 2.58627 -0.00000 -0.00001 -0.00000 -0.00001 2.58626 R4 2.56524 0.00001 -0.00001 0.00002 0.00001 2.56525 R5 2.67320 -0.00000 0.00000 0.00000 0.00001 2.67321 R6 1.84136 -0.00000 0.00001 -0.00001 0.00000 1.84137 R7 2.56993 0.00001 0.00000 0.00001 0.00001 2.56995 R8 2.55239 -0.00002 0.00000 -0.00002 -0.00002 2.55237 R9 2.74804 -0.00001 0.00001 -0.00002 -0.00001 2.74803 R10 2.49730 0.00000 -0.00001 0.00001 -0.00000 2.49729 R11 2.57379 -0.00001 0.00002 -0.00002 -0.00000 2.57379 R12 2.49814 0.00001 -0.00000 0.00001 0.00000 2.49815 R13 2.46071 -0.00002 -0.00001 -0.00003 -0.00003 2.46067 R14 2.61557 0.00000 0.00001 0.00000 0.00001 2.61558 R15 2.18495 -0.00003 0.00001 -0.00002 -0.00001 2.18494 R16 2.03967 0.00000 -0.00000 0.00001 0.00000 2.03967 R17 2.03846 0.00001 -0.00000 0.00001 0.00001 2.03847 R18 2.95274 -0.00000 -0.00000 -0.00001 -0.00001 2.95272 R19 2.05895 0.00001 -0.00000 0.00002 0.00001 2.05896 R20 2.05711 0.00001 -0.00001 0.00002 0.00001 2.05712 R21 2.97837 -0.00002 0.00003 -0.00008 -0.00005 2.97833 R22 2.89673 0.00000 -0.00002 0.00001 -0.00001 2.89672 R23 2.91450 0.00000 -0.00001 0.00001 0.00000 2.91450 R24 2.85458 0.00001 0.00000 0.00001 0.00001 2.85459 R25 2.06204 0.00001 -0.00001 0.00002 0.00002 2.06206 R26 2.06115 0.00000 -0.00000 0.00001 0.00000 2.06116 R27 2.06346 0.00000 0.00000 0.00000 0.00001 2.06347 R28 2.06187 0.00000 -0.00000 0.00001 0.00001 2.06187 R29 2.59060 -0.00000 0.00000 0.00000 0.00000 2.59061 R30 2.03716 0.00000 -0.00000 0.00000 0.00000 2.03716 R31 2.78466 -0.00001 0.00001 -0.00002 -0.00001 2.78465 R32 2.70115 0.00002 -0.00001 0.00003 0.00002 2.70117 R33 2.65382 -0.00001 0.00000 -0.00002 -0.00001 2.65381 R34 2.65207 -0.00001 0.00000 -0.00002 -0.00002 2.65205 R35 2.61923 -0.00001 0.00000 -0.00001 -0.00001 2.61922 R36 2.04651 0.00000 -0.00001 0.00001 0.00001 2.04651 R37 2.65224 -0.00001 -0.00000 -0.00001 -0.00001 2.65222 R38 2.04609 0.00000 -0.00001 0.00001 0.00000 2.04609 R39 2.64962 -0.00001 -0.00000 -0.00001 -0.00001 2.64961 R40 2.62195 -0.00000 0.00001 -0.00001 0.00000 2.62195 R41 2.04624 0.00000 -0.00001 0.00001 0.00000 2.04624 R42 2.04406 0.00000 -0.00000 0.00000 0.00000 2.04406 R43 2.64304 0.00001 0.00000 0.00001 0.00001 2.64305 R44 2.63791 0.00001 -0.00001 0.00002 0.00000 2.63792 R45 2.61649 -0.00000 -0.00000 -0.00000 -0.00001 2.61648 R46 2.04157 -0.00001 0.00001 -0.00001 -0.00001 2.04156 R47 2.61663 -0.00001 0.00001 -0.00002 -0.00001 2.61662 R48 2.63093 0.00001 -0.00001 0.00002 0.00001 2.63094 R49 2.04504 -0.00000 0.00000 -0.00001 -0.00001 2.04503 R50 2.61625 -0.00001 0.00001 -0.00001 0.00000 2.61625 R51 2.04573 0.00000 -0.00000 0.00001 0.00000 2.04574 A1 1.55874 0.00000 -0.00001 0.00001 0.00000 1.55875 A2 1.87808 -0.00000 -0.00001 -0.00001 -0.00002 1.87806 A3 1.90612 -0.00001 0.00000 0.00000 0.00000 1.90612 A4 2.11109 0.00001 -0.00002 0.00003 0.00000 2.11109 A5 2.26598 -0.00001 0.00002 -0.00003 -0.00000 2.26598 A6 1.79345 0.00001 -0.00000 -0.00000 -0.00001 1.79344 A7 1.79248 0.00001 -0.00001 0.00001 -0.00000 1.79248 A8 1.96808 0.00001 0.00001 0.00001 0.00002 1.96811 A9 2.00435 -0.00001 0.00001 -0.00000 0.00000 2.00435 A10 2.12504 0.00001 0.00000 0.00001 0.00001 2.12506 A11 2.15377 0.00000 -0.00001 -0.00001 -0.00002 2.15375 A12 1.92837 -0.00000 0.00000 -0.00000 0.00000 1.92838 A13 2.14993 0.00001 -0.00003 0.00005 0.00002 2.14995 A14 2.20485 -0.00001 0.00002 -0.00004 -0.00002 2.20483 A15 1.98719 -0.00000 -0.00000 -0.00001 -0.00001 1.98718 A16 1.89620 -0.00000 0.00000 -0.00003 -0.00003 1.89617 A17 1.85099 -0.00000 -0.00001 -0.00000 -0.00002 1.85097 A18 1.92620 -0.00000 0.00000 -0.00002 -0.00001 1.92619 A19 1.90758 0.00000 0.00001 0.00003 0.00004 1.90762 A20 1.89228 0.00000 0.00000 0.00003 0.00003 1.89231 A21 1.91680 0.00000 0.00001 0.00002 0.00003 1.91683 A22 1.92526 0.00000 -0.00001 0.00000 -0.00000 1.92526 A23 1.86439 -0.00000 -0.00001 -0.00001 -0.00001 1.86438 A24 1.90140 -0.00000 -0.00001 -0.00002 -0.00003 1.90137 A25 1.92434 0.00000 -0.00001 0.00002 0.00001 1.92435 A26 1.93158 0.00000 0.00002 -0.00001 0.00001 1.93159 A27 1.95863 -0.00000 0.00000 0.00001 0.00001 1.95864 A28 1.93556 0.00002 -0.00002 0.00008 0.00007 1.93563 A29 1.87873 -0.00001 0.00001 -0.00007 -0.00007 1.87867 A30 1.91389 -0.00001 0.00002 -0.00005 -0.00002 1.91387 A31 1.89327 0.00001 -0.00001 0.00002 0.00002 1.89329 A32 1.88134 -0.00000 -0.00001 0.00001 -0.00000 1.88134 A33 1.93399 -0.00001 0.00003 -0.00008 -0.00005 1.93394 A34 1.92042 0.00001 -0.00001 0.00006 0.00004 1.92046 A35 1.93274 0.00001 -0.00002 0.00004 0.00002 1.93276 A36 1.89315 0.00000 0.00000 -0.00000 -0.00000 1.89315 A37 1.89515 0.00000 0.00001 -0.00002 -0.00001 1.89514 A38 1.88722 -0.00000 -0.00001 0.00001 0.00000 1.88723 A39 1.97906 -0.00000 -0.00000 -0.00001 -0.00002 1.97904 A40 2.13333 -0.00000 -0.00005 -0.00001 -0.00006 2.13327 A41 2.17059 0.00001 0.00005 0.00002 0.00007 2.17066 A42 1.93091 -0.00001 0.00002 -0.00001 0.00001 1.93092 A43 2.10246 0.00000 -0.00002 0.00001 -0.00001 2.10246 A44 2.24957 0.00000 -0.00000 0.00000 0.00000 2.24957 A45 1.98791 -0.00000 -0.00002 0.00000 -0.00001 1.98789 A46 2.08969 -0.00001 0.00001 -0.00002 -0.00001 2.08968 A47 2.20547 0.00001 0.00001 0.00002 0.00003 2.20549 A48 2.11583 -0.00000 0.00001 -0.00001 0.00000 2.11584 A49 2.09755 0.00000 0.00001 0.00001 0.00001 2.09757 A50 2.06980 -0.00000 -0.00002 -0.00000 -0.00002 2.06978 A51 2.11126 0.00000 0.00001 -0.00000 0.00001 2.11127 A52 2.09854 0.00000 0.00001 0.00000 0.00001 2.09855 A53 2.07326 -0.00000 -0.00002 -0.00000 -0.00002 2.07324 A54 2.09304 0.00001 -0.00000 0.00002 0.00002 2.09305 A55 2.09861 0.00000 -0.00000 0.00000 0.00000 2.09861 A56 2.09151 -0.00001 0.00000 -0.00002 -0.00002 2.09149 A57 2.09631 0.00000 -0.00000 0.00001 0.00001 2.09632 A58 2.09872 0.00001 0.00000 0.00002 0.00002 2.09874 A59 2.08815 -0.00001 -0.00000 -0.00003 -0.00003 2.08811 A60 2.09392 0.00001 -0.00000 0.00002 0.00002 2.09394 A61 2.09140 -0.00001 0.00001 -0.00002 -0.00002 2.09138 A62 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A63 2.11016 -0.00000 0.00001 -0.00001 0.00000 2.11016 A64 2.08399 0.00000 -0.00001 0.00001 0.00001 2.08400 A65 2.08901 -0.00000 -0.00001 -0.00000 -0.00001 2.08900 A66 2.09954 0.00000 -0.00001 0.00002 0.00001 2.09954 A67 2.14939 -0.00000 0.00001 -0.00001 -0.00001 2.14938 A68 2.03420 -0.00000 0.00000 -0.00000 0.00000 2.03420 A69 2.09364 -0.00001 0.00001 -0.00003 -0.00001 2.09362 A70 2.08929 0.00000 0.00001 -0.00000 0.00001 2.08929 A71 2.10026 0.00001 -0.00002 0.00003 0.00001 2.10027 A72 2.06678 -0.00000 0.00000 -0.00001 -0.00001 2.06677 A73 2.07150 -0.00001 0.00001 -0.00003 -0.00002 2.07148 A74 2.14491 0.00001 -0.00002 0.00004 0.00003 2.14493 A75 2.05702 -0.00001 0.00001 -0.00002 -0.00002 2.05700 A76 2.10469 0.00000 0.00000 0.00002 0.00002 2.10471 A77 2.12147 0.00000 -0.00001 0.00001 0.00000 2.12147 A78 2.08019 -0.00000 0.00001 -0.00000 0.00000 2.08020 A79 2.11840 0.00000 -0.00001 0.00001 0.00000 2.11840 A80 2.08460 -0.00000 0.00001 -0.00001 -0.00001 2.08459 A81 2.08330 -0.00000 0.00001 -0.00001 -0.00000 2.08330 A82 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 A83 2.15641 0.00000 -0.00001 0.00001 -0.00000 2.15641 A84 3.14026 0.00000 -0.00005 0.00007 0.00002 3.14028 A85 3.14357 0.00000 0.00018 -0.00012 0.00006 3.14362 D1 -0.00096 -0.00000 -0.00006 -0.00001 -0.00007 -0.00103 D2 3.11970 -0.00000 -0.00006 -0.00002 -0.00008 3.11962 D3 0.00714 0.00000 0.00005 0.00001 0.00006 0.00720 D4 -3.11309 0.00000 -0.00003 -0.00000 -0.00004 -3.11312 D5 1.27697 -0.00000 -0.00016 -0.00010 -0.00026 1.27671 D6 -0.81900 -0.00000 -0.00015 -0.00009 -0.00024 -0.81924 D7 -2.91933 -0.00000 -0.00016 -0.00008 -0.00024 -2.91957 D8 -0.00305 -0.00000 0.00002 -0.00001 0.00001 -0.00305 D9 3.14078 -0.00000 -0.00005 -0.00011 -0.00016 3.14062 D10 0.00229 0.00000 -0.00001 -0.00000 -0.00001 0.00227 D11 -3.13129 -0.00000 0.00003 -0.00005 -0.00002 -3.13131 D12 3.14137 0.00000 0.00006 0.00011 0.00017 3.14154 D13 0.00779 0.00000 0.00011 0.00005 0.00016 0.00796 D14 -1.64513 -0.00000 0.00006 -0.00013 -0.00007 -1.64520 D15 2.48398 0.00000 0.00005 -0.00008 -0.00003 2.48395 D16 0.45302 0.00000 0.00006 -0.00010 -0.00004 0.45298 D17 1.49923 -0.00001 -0.00002 -0.00025 -0.00027 1.49895 D18 -0.65485 -0.00000 -0.00003 -0.00020 -0.00023 -0.65508 D19 -2.68581 -0.00000 -0.00002 -0.00022 -0.00024 -2.68605 D20 0.00294 0.00000 -0.00001 0.00002 0.00001 0.00295 D21 3.13762 -0.00000 -0.00000 -0.00003 -0.00003 3.13759 D22 -0.00164 -0.00000 0.00001 -0.00002 -0.00001 -0.00165 D23 -3.13618 0.00000 -0.00001 0.00003 0.00002 -3.13616 D24 -0.00046 -0.00000 0.00000 0.00001 0.00002 -0.00044 D25 3.13281 0.00000 -0.00004 0.00007 0.00002 3.13284 D26 -0.00553 0.00000 0.00005 0.00001 0.00006 -0.00547 D27 -3.12567 0.00000 0.00005 0.00002 0.00007 -3.12559 D28 0.01135 0.00000 -0.00001 -0.00000 -0.00002 0.01134 D29 3.13740 -0.00000 -0.00001 -0.00001 -0.00002 3.13739 D30 0.92874 0.00000 -0.00008 0.00017 0.00009 0.92883 D31 3.03915 0.00000 -0.00008 0.00017 0.00009 3.03924 D32 -1.12113 0.00000 -0.00007 0.00015 0.00008 -1.12104 D33 3.06642 -0.00000 -0.00007 0.00011 0.00004 3.06646 D34 -1.10635 -0.00000 -0.00008 0.00011 0.00003 -1.10632 D35 1.01656 -0.00000 -0.00007 0.00010 0.00003 1.01659 D36 -1.13726 0.00000 -0.00006 0.00015 0.00009 -1.13717 D37 0.97315 0.00000 -0.00007 0.00016 0.00009 0.97324 D38 3.09606 0.00000 -0.00006 0.00014 0.00008 3.09614 D39 -1.07852 0.00000 -0.00002 -0.00001 -0.00003 -1.07855 D40 1.06865 -0.00000 -0.00001 -0.00000 -0.00001 1.06864 D41 3.12274 0.00000 -0.00002 0.00001 -0.00001 3.12272 D42 3.09945 0.00000 -0.00003 -0.00002 -0.00005 3.09940 D43 -1.03657 -0.00000 -0.00001 -0.00001 -0.00002 -1.03660 D44 1.01752 0.00000 -0.00003 -0.00001 -0.00003 1.01748 D45 0.98095 0.00000 -0.00002 -0.00002 -0.00005 0.98090 D46 3.12811 -0.00000 -0.00001 -0.00002 -0.00002 3.12809 D47 -1.10099 -0.00000 -0.00002 -0.00001 -0.00003 -1.10102 D48 -0.01639 -0.00000 -0.00004 0.00004 0.00000 -0.01638 D49 3.13690 -0.00000 -0.00001 0.00001 0.00000 3.13691 D50 2.06562 0.00000 -0.00003 0.00007 0.00004 2.06566 D51 -1.06427 0.00000 -0.00000 0.00004 0.00004 -1.06423 D52 -2.11266 -0.00000 -0.00003 0.00005 0.00002 -2.11265 D53 1.04063 -0.00000 -0.00000 0.00002 0.00002 1.04065 D54 1.02963 0.00001 0.00002 -0.00015 -0.00012 1.02950 D55 3.12321 0.00000 0.00004 -0.00016 -0.00013 3.12308 D56 -1.07456 0.00001 0.00000 -0.00009 -0.00009 -1.07465 D57 -1.12969 -0.00001 0.00003 -0.00022 -0.00020 -1.12989 D58 0.96389 -0.00001 0.00004 -0.00024 -0.00020 0.96369 D59 3.04931 -0.00000 0.00001 -0.00017 -0.00016 3.04914 D60 3.10302 -0.00000 0.00003 -0.00022 -0.00019 3.10283 D61 -1.08658 -0.00000 0.00004 -0.00023 -0.00019 -1.08677 D62 0.99884 0.00000 0.00001 -0.00016 -0.00015 0.99868 D63 2.32311 -0.00000 0.00011 0.00017 0.00028 2.32339 D64 -0.84175 -0.00000 0.00011 0.00016 0.00027 -0.84149 D65 -1.78729 0.00000 0.00011 0.00021 0.00032 -1.78697 D66 1.33102 0.00000 0.00012 0.00019 0.00031 1.33133 D67 0.27062 0.00000 0.00011 0.00021 0.00032 0.27094 D68 -2.89425 0.00000 0.00012 0.00019 0.00031 -2.89394 D69 -0.01182 -0.00000 -0.00003 -0.00001 -0.00004 -0.01185 D70 -3.13665 -0.00000 -0.00004 0.00000 -0.00004 -3.13669 D71 3.10612 -0.00000 0.00006 0.00001 0.00007 3.10619 D72 -0.01871 0.00000 0.00005 0.00001 0.00007 -0.01864 D73 2.87129 0.00000 0.00057 0.00000 0.00057 2.87186 D74 -0.27367 0.00000 0.00058 -0.00001 0.00056 -0.27311 D75 -0.28795 0.00000 0.00058 -0.00001 0.00057 -0.28737 D76 2.85027 0.00000 0.00059 -0.00002 0.00056 2.85084 D77 3.12716 -0.00000 0.00004 -0.00002 0.00002 3.12718 D78 -0.03190 -0.00000 0.00007 -0.00004 0.00003 -0.03187 D79 -0.01111 0.00000 0.00003 -0.00001 0.00003 -0.01108 D80 3.11301 -0.00000 0.00007 -0.00003 0.00004 3.11306 D81 -3.12902 0.00000 -0.00003 0.00002 -0.00001 -3.12903 D82 0.00552 0.00000 -0.00003 0.00002 -0.00001 0.00551 D83 0.00929 -0.00000 -0.00002 0.00000 -0.00002 0.00927 D84 -3.13936 -0.00000 -0.00002 0.00000 -0.00002 -3.13938 D85 0.00543 -0.00000 -0.00001 -0.00000 -0.00002 0.00541 D86 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D87 -3.11895 0.00000 -0.00005 0.00002 -0.00003 -3.11898 D88 0.01350 0.00000 -0.00003 0.00002 -0.00001 0.01348 D89 3.14133 0.00000 -0.00002 0.00003 0.00001 3.14135 D90 0.00226 0.00000 -0.00001 0.00001 -0.00000 0.00226 D91 0.00885 0.00000 -0.00003 0.00003 -0.00000 0.00885 D92 -3.13022 0.00000 -0.00003 0.00001 -0.00002 -3.13024 D93 3.14007 -0.00000 0.00003 -0.00003 -0.00001 3.14006 D94 0.00024 -0.00000 0.00001 -0.00002 -0.00001 0.00023 D95 -0.00405 -0.00000 0.00002 -0.00002 0.00001 -0.00404 D96 3.13931 -0.00000 0.00001 -0.00000 0.00001 3.13932 D97 -0.00182 0.00000 -0.00000 0.00001 0.00001 -0.00181 D98 -3.13634 0.00000 -0.00000 0.00001 0.00001 -3.13633 D99 3.13800 0.00000 0.00001 -0.00000 0.00001 3.13801 D100 0.00348 0.00000 0.00001 -0.00000 0.00001 0.00349 D101 -3.13234 0.00000 0.00002 -0.00000 0.00002 -3.13232 D102 0.00807 -0.00000 0.00004 -0.00005 -0.00001 0.00805 D103 -0.00169 0.00000 -0.00001 0.00002 0.00002 -0.00168 D104 3.13871 -0.00000 0.00001 -0.00003 -0.00001 3.13870 D105 -0.00857 -0.00000 -0.00002 -0.00001 -0.00003 -0.00860 D106 3.13262 -0.00000 -0.00000 -0.00003 -0.00003 3.13259 D107 -3.13887 -0.00000 0.00001 -0.00004 -0.00003 -3.13890 D108 0.00232 -0.00000 0.00002 -0.00006 -0.00003 0.00229 D109 -3.14119 0.00000 -0.00001 0.00001 -0.00000 -3.14119 D110 0.00036 0.00000 -0.00001 0.00003 0.00002 0.00038 D111 0.00160 0.00000 -0.00003 0.00006 0.00003 0.00163 D112 -3.14004 0.00000 -0.00003 0.00008 0.00005 -3.13999 D113 -3.14114 -0.00000 0.00001 -0.00003 -0.00002 -3.14116 D114 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D115 0.00050 -0.00000 0.00002 -0.00006 -0.00004 0.00046 D116 3.14124 -0.00000 0.00001 -0.00001 0.00000 3.14124 D117 0.00005 0.00000 -0.00000 0.00003 0.00002 0.00007 D118 -3.14088 0.00000 -0.00002 0.00006 0.00004 -3.14084 D119 -3.14068 -0.00000 0.00001 -0.00002 -0.00002 -3.14069 D120 0.00158 0.00000 -0.00001 0.00001 0.00000 0.00159 D121 3.13968 0.00000 -0.00000 0.00001 0.00001 3.13969 D122 -0.00152 0.00000 -0.00002 0.00003 0.00001 -0.00150 D123 -0.00256 -0.00000 0.00001 -0.00002 -0.00001 -0.00257 D124 3.13942 -0.00000 -0.00001 0.00000 -0.00000 3.13942 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.610666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939215 8.046256 6.738968 2 9 0 -2.011823 10.800048 2.734507 3 9 0 2.403867 9.318860 -0.076529 4 8 0 1.115234 8.456077 4.464540 5 7 0 1.106491 11.278626 5.075022 6 7 0 2.086714 11.094325 5.999510 7 7 0 2.657505 12.747177 4.565646 8 7 0 -0.477094 7.368537 6.511447 9 7 0 3.723680 4.061457 11.976401 10 6 0 2.990084 11.993364 5.650164 11 6 0 1.470234 12.270249 4.233212 12 6 0 -0.102683 10.471067 5.095739 13 6 0 -0.040344 9.215907 4.167225 14 6 0 -1.337493 8.349123 4.390970 15 6 0 -1.382557 7.116868 3.464594 16 6 0 -1.448224 7.906561 5.831017 17 6 0 -2.155223 7.325621 8.097161 18 6 0 -0.847890 7.036391 7.802934 19 6 0 2.956561 4.567210 11.274554 20 6 0 0.133616 6.411630 8.707219 21 6 0 -0.087253 6.352930 10.092836 22 6 0 0.831683 5.748931 10.936538 23 6 0 2.006009 5.190808 10.408092 24 6 0 2.242142 5.251277 9.027331 25 6 0 1.314729 5.856326 8.191319 26 6 0 0.076775 9.645978 2.700585 27 6 0 1.198449 9.285266 1.946971 28 6 0 1.302132 9.686848 0.625967 29 6 0 0.332656 10.445749 -0.007634 30 6 0 -0.789785 10.813968 0.729149 31 6 0 -0.891880 10.412265 2.050110 32 1 0 3.913004 12.113426 6.196787 33 1 0 0.851371 12.608505 3.416993 34 1 0 0.962720 8.008920 5.316750 35 1 0 -2.199398 8.980410 4.168930 36 1 0 -2.700112 7.142894 9.009207 37 1 0 -0.976930 6.796374 10.522546 38 1 0 0.651156 5.713346 12.003533 39 1 0 3.148154 4.823523 8.616630 40 1 0 1.499222 5.896085 7.126241 41 1 0 1.980950 8.694553 2.400735 42 1 0 0.452176 10.739405 -1.042333 43 1 0 -1.582636 11.406221 0.290340 44 1 0 -0.947886 11.102447 4.823487 45 1 0 -0.232052 10.149195 6.127570 46 1 0 -0.514203 6.477386 3.627958 47 1 0 -2.284045 6.533199 3.662044 48 1 0 -1.397946 7.421422 2.416977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947639 0.000000 3 F 8.753230 5.440050 0.000000 4 O 4.666855 4.273839 4.798570 0.000000 5 N 5.439179 3.928222 5.662362 2.887827 0.000000 6 N 5.924313 5.248319 6.338068 3.203164 1.359957 7 N 7.625304 5.380242 5.776459 4.560960 2.195848 8 N 2.563808 5.328783 7.450176 2.812131 4.456439 9 N 9.365015 12.795202 13.215722 9.085413 10.323093 10 C 7.205675 5.911356 6.347569 4.175304 2.095128 11 C 6.600316 4.065997 5.306244 3.837636 1.350656 12 C 4.077478 3.054253 5.861972 2.437605 1.454194 13 C 4.047888 2.906701 4.898388 1.414602 2.528663 14 C 2.858380 3.034077 5.907343 2.456159 3.875948 15 C 3.742789 3.807206 5.632524 3.005384 5.109703 16 C 1.751270 4.275311 7.192516 2.956441 4.297547 17 C 1.725876 6.391421 9.569091 5.016946 5.949651 18 C 2.554504 6.419408 8.824371 4.124832 5.409036 19 C 8.211911 11.681845 12.317903 8.055437 9.322020 20 C 3.998539 7.715855 9.526817 4.810786 6.150365 21 C 4.716935 8.810552 10.882021 6.127554 7.132037 22 C 6.092369 10.043536 11.683483 7.021096 8.062903 23 C 6.787584 10.319421 11.275034 6.839684 8.143237 24 C 6.316247 9.406631 9.972545 5.688561 7.296533 25 C 5.000116 8.079797 9.029544 4.548338 6.257475 26 C 5.288085 2.386476 3.637956 2.367657 3.060033 27 C 6.451252 3.636017 2.355570 2.651911 3.710343 28 C 7.619012 4.082579 1.357474 4.035389 4.729283 29 C 7.872696 3.625113 2.358928 4.956971 5.208253 30 C 6.956881 2.348410 3.617164 4.810602 4.764282 31 C 5.636929 1.368592 4.071864 3.699277 3.727487 32 H 7.986785 6.986839 7.031471 4.919796 3.135565 33 H 6.798396 3.454589 5.043481 4.290645 2.140730 34 H 4.153216 4.827658 5.734135 0.974409 3.281780 35 H 2.832855 2.324615 6.271245 3.368842 4.126948 36 H 2.455039 7.295229 10.645938 6.077442 6.860926 37 H 4.441647 8.817820 11.407589 6.620513 7.355728 38 H 6.785933 10.903249 12.727907 8.035817 8.898536 39 H 7.139166 9.845993 9.814939 5.879462 7.640663 40 H 4.947014 7.460805 8.025812 3.712904 5.773516 41 H 6.591554 4.526228 2.589489 2.250695 3.820199 42 H 8.905236 4.509932 2.599966 5.998240 6.175833 43 H 7.396923 2.554525 4.514850 5.779775 5.490069 44 H 4.120044 2.363735 6.198837 3.374697 2.077203 45 H 3.482081 3.886395 6.791786 2.729010 2.043323 46 H 4.245047 4.661172 5.505663 2.696322 5.269967 47 H 3.490853 4.374977 6.611607 3.987048 6.000943 48 H 4.630933 3.448591 4.926623 3.402807 5.311819 6 7 8 9 10 6 N 0.000000 7 N 2.261346 0.000000 8 N 4.551558 6.522393 0.000000 9 N 9.373586 11.467247 7.645195 0.000000 10 C 1.321511 1.361992 5.843984 10.172246 0.000000 11 C 2.209673 1.321962 5.745365 11.507357 2.096274 12 C 2.449227 3.616671 3.430758 10.152225 3.491416 13 C 3.377884 4.461726 3.016439 10.085607 4.369997 14 C 4.674262 5.944190 2.489630 10.076622 5.796032 15 C 5.855067 7.016751 3.188497 10.385569 6.904848 16 C 4.762983 6.472227 1.302131 8.905008 6.035995 17 C 6.049570 8.063945 2.309209 7.763039 7.365446 18 C 5.322694 7.441835 1.384106 6.867847 6.628427 19 C 8.437177 10.583512 6.505737 1.156221 9.315720 20 C 5.750992 7.978834 2.471853 5.394388 6.975726 21 C 6.630405 8.886501 3.742964 4.829273 7.811647 22 C 7.383941 9.638326 4.890547 3.506071 8.461524 23 C 7.368421 9.573784 5.108048 2.585618 8.359489 24 C 6.582786 8.733137 4.266932 3.508225 7.577626 25 C 5.730324 7.901416 2.884334 4.832334 6.850366 26 C 4.125587 4.444779 4.473944 11.424866 4.764201 27 C 4.526012 4.579425 5.226446 11.586822 4.925179 28 C 5.609948 5.169499 6.571079 12.897335 5.780290 29 C 6.291514 5.622845 7.254194 13.995546 6.439543 30 C 6.010786 5.508159 6.738229 13.873300 6.316231 31 C 4.993494 4.937395 5.416627 12.655726 5.525387 32 H 2.100671 2.153727 6.471935 9.913323 1.079348 33 H 3.238550 2.144936 6.228782 12.432444 3.152704 34 H 3.353990 5.087979 1.977487 8.219264 4.482986 35 H 5.117657 6.159174 3.324432 10.965197 6.180831 36 H 6.898244 8.936289 3.351347 7.717811 8.196862 37 H 6.950982 9.170923 4.082416 5.629316 8.153895 38 H 8.189264 10.431796 5.845991 3.488535 9.234420 39 H 6.877422 8.912659 4.904215 3.492855 7.760897 40 H 5.351296 7.405115 2.540062 5.642528 6.448123 41 H 4.326809 4.644171 4.969733 10.779428 4.739124 42 H 7.237764 6.351697 8.323814 14.992837 7.266561 43 H 6.793822 6.168889 7.498485 14.787379 7.069810 44 H 3.254519 3.971204 4.124674 11.070829 4.121254 45 H 2.507259 4.187918 2.817705 9.322940 3.743132 46 H 5.805614 7.088672 3.018284 9.669171 6.840714 47 H 6.735811 7.990552 3.475911 10.551341 7.847449 48 H 6.202226 7.030442 4.197076 11.353546 7.114138 11 12 13 14 15 11 C 0.000000 12 C 2.540685 0.000000 13 C 3.408109 1.562514 0.000000 14 C 4.825293 2.554232 1.576062 0.000000 15 C 5.940247 3.943268 2.588666 1.542288 0.000000 16 C 5.487454 2.987943 2.542581 1.510582 2.495573 17 C 7.247302 4.807836 4.846678 3.930915 4.701198 18 C 6.746102 4.436354 4.315183 3.688424 4.371903 19 C 10.541655 9.077018 9.005885 8.951284 9.291081 20 C 7.491776 5.438534 5.339081 4.954599 5.502841 21 C 8.472050 6.475358 6.581163 6.169210 6.796690 22 C 9.373895 7.568787 7.655322 7.369584 7.912272 23 C 9.409288 7.781312 7.703078 7.573620 7.962679 24 C 8.534951 6.942754 6.674479 6.626181 6.896587 25 C 7.538514 5.734762 5.414457 5.262220 5.586255 26 C 3.343273 2.539633 1.532876 2.557222 3.018237 27 C 3.769733 3.607466 2.543413 3.644242 3.696854 28 C 4.440094 4.750511 3.816350 4.788775 4.676554 29 C 4.754751 5.121970 4.368190 5.151015 5.106836 30 C 4.416661 4.433598 3.864689 4.447963 4.637088 31 C 3.714515 3.146767 2.576540 3.151944 3.619554 32 H 3.138048 4.476091 5.305064 6.708105 7.776467 33 H 1.078713 2.880460 3.587161 4.886931 5.928810 34 H 4.426122 2.691857 1.945345 2.502756 3.118744 35 H 4.928831 2.734455 2.171860 1.091195 2.153162 36 H 8.154243 5.756613 5.900554 4.963852 5.699066 37 H 8.689513 6.611952 6.864506 6.335397 7.076858 38 H 10.200086 8.421508 8.611262 8.297780 8.889282 39 H 8.802472 7.406711 7.018317 7.099795 7.233965 40 H 7.000031 5.255426 4.706088 4.641773 4.816910 41 H 4.050235 3.841949 2.734580 3.884896 3.864462 42 H 5.586707 6.168938 5.450056 6.199769 6.066417 43 H 5.060908 5.114355 4.712363 5.120655 5.339895 44 H 2.749453 1.089555 2.193934 2.814189 4.233246 45 H 3.314399 1.088583 2.179617 2.734600 4.196440 46 H 6.153177 4.274719 2.831051 2.182520 1.090718 47 H 6.880013 4.724471 3.533599 2.173677 1.091941 48 H 5.919146 4.260728 2.850723 2.181956 1.091097 16 17 18 19 20 16 C 0.000000 17 C 2.443920 0.000000 18 C 2.237421 1.370891 0.000000 19 C 7.757931 6.620800 5.711642 0.000000 20 C 3.606879 2.538963 1.473572 4.238173 0.000000 21 C 4.735938 3.034031 2.507855 3.721566 1.404337 22 C 5.993303 4.412439 3.781268 2.454756 2.428235 23 C 6.344813 5.216673 4.282262 1.429398 2.808777 24 C 5.557495 4.950246 3.772808 2.455271 2.427915 25 C 4.172337 3.769384 2.494056 3.723409 1.403404 26 C 3.892402 6.284019 5.805077 10.373042 6.822308 27 C 4.898114 7.274075 6.598276 10.599756 7.422440 28 C 6.150319 8.564311 7.947098 11.930642 8.797676 29 C 6.611267 9.033960 8.603626 12.989606 9.605332 30 C 5.908943 8.265626 8.019470 12.816499 9.158758 31 C 4.569828 6.905811 6.670341 11.578667 7.834145 32 H 6.824533 7.959765 7.142976 9.145702 7.286735 33 H 5.764020 7.671535 7.291943 11.438335 8.179421 34 H 2.467306 4.233101 3.225714 7.163532 3.838493 35 H 2.116588 4.262778 4.337253 9.825993 5.712937 36 H 3.500185 1.078017 2.212953 6.615429 2.942101 37 H 4.844076 2.747902 2.733230 4.583344 2.162580 38 H 6.878774 5.072961 4.652163 2.675804 3.408978 39 H 6.196084 5.886948 4.639748 2.677119 3.408479 40 H 3.795663 4.042429 2.695765 4.593283 2.151781 41 H 4.913960 7.171553 6.319461 9.835215 6.956732 42 H 7.673295 10.098653 9.676840 14.002630 10.671686 43 H 6.554753 8.827548 8.722060 13.712379 9.936565 44 H 3.388088 5.141889 5.041817 9.978492 6.185207 45 H 2.568350 3.943405 3.588266 8.235123 4.556062 46 H 2.787187 4.835931 4.225430 8.611934 5.120829 47 H 2.699846 4.507193 4.411656 9.448777 5.595861 48 H 3.448704 5.731242 5.427646 10.274480 6.552291 21 22 23 24 25 21 C 0.000000 22 C 1.386034 0.000000 23 C 2.414883 1.403495 0.000000 24 C 2.788372 2.425310 1.402112 0.000000 25 C 2.414111 2.789462 2.415547 1.387478 0.000000 26 C 8.094222 9.142635 9.109125 8.001870 6.785436 27 C 8.752527 9.667083 9.434369 8.215465 7.124818 28 C 10.132472 11.047007 10.788873 9.546770 8.479834 29 C 10.906281 11.919900 11.785664 10.595247 9.447226 30 C 10.395818 11.509758 11.537692 10.440111 9.202780 31 C 9.044947 10.182630 10.272159 9.227107 7.958652 32 H 8.022752 8.512730 8.324323 7.608735 7.062611 33 H 9.196745 10.178295 10.258211 9.356225 8.282560 34 H 5.162919 6.058608 5.912019 4.796866 3.608422 35 H 6.815971 8.088907 8.424587 7.565564 6.187778 36 H 2.936891 4.258088 5.283474 5.291920 4.294548 37 H 1.082968 2.130635 3.389523 3.871100 3.401472 38 H 2.145945 1.082744 2.157336 3.406247 3.872176 39 H 3.871192 3.406522 2.156092 1.082823 2.146863 40 H 3.395040 3.871127 3.394819 2.140526 1.081670 41 H 8.302353 9.102606 8.740402 7.472359 6.483073 42 H 11.980155 12.982380 12.818485 11.606966 10.480876 43 H 11.129278 12.295340 12.404783 11.351091 10.080750 44 H 7.145953 8.318437 8.652213 7.879389 6.632006 45 H 5.491441 6.604546 6.922239 6.206437 5.008025 46 H 6.480156 7.467087 7.346902 6.184982 4.955297 47 H 6.798049 7.952427 8.106525 7.135544 5.824402 48 H 7.859924 8.963894 8.967746 7.852168 6.568954 26 27 28 29 30 26 C 0.000000 27 C 1.398643 0.000000 28 C 2.409815 1.384582 0.000000 29 C 2.835412 2.432447 1.384654 0.000000 30 C 2.449834 2.788027 2.378479 1.392231 0.000000 31 C 1.395925 2.377024 2.714425 2.394770 1.384459 32 H 5.747033 5.781716 6.613544 7.354922 7.328020 33 H 3.144807 3.650390 4.065598 4.083461 3.624674 34 H 3.210791 3.611100 4.993404 5.889328 5.655586 35 H 2.789262 4.071291 5.031138 5.099235 4.145001 36 H 7.333160 8.346479 9.631633 10.070250 9.256645 37 H 8.391281 9.190612 10.558940 11.221303 10.587100 38 H 10.116340 10.686093 12.069030 12.913760 12.458105 39 H 8.227334 8.257897 9.534695 10.673068 10.658572 40 H 5.972561 6.196923 7.527435 8.541223 8.387366 41 H 2.149652 1.080347 2.143652 3.403498 3.868215 42 H 3.917390 3.406960 2.147912 1.082183 2.164757 43 H 3.414876 3.870053 3.375022 2.163247 1.082557 44 H 2.770910 4.022841 4.968468 5.040909 4.107532 45 H 3.477474 4.502235 5.730193 6.168271 5.467717 46 H 3.353990 3.693655 4.755173 5.448174 5.223503 47 H 4.023340 4.758478 5.658968 5.968392 5.399969 48 H 2.684005 3.230493 3.953516 4.245029 3.837706 31 32 33 34 35 31 C 0.000000 32 H 6.570829 0.000000 33 H 3.119417 4.164847 0.000000 34 H 4.459434 5.130848 4.977717 0.000000 35 H 2.872144 7.161665 4.799550 3.501468 0.000000 36 H 7.898576 8.737802 8.588294 5.272625 5.201485 37 H 9.212169 8.419898 9.360151 5.686195 6.828826 38 H 11.114469 9.236827 11.014172 7.076708 8.954349 39 H 9.522348 7.719023 9.639367 5.080559 8.102966 40 H 7.202802 6.733911 7.696416 2.833048 5.651419 41 H 3.365505 5.461825 4.198541 3.163863 4.547916 42 H 3.387730 8.140646 4.851647 6.939319 6.105913 43 H 2.135856 8.098661 4.140753 6.579156 4.616104 44 H 2.858514 5.151338 2.735647 3.669283 2.549072 45 H 4.138871 4.587427 3.816967 2.581799 3.012105 46 H 4.256233 7.613409 6.284897 2.716417 3.065561 47 H 4.425337 8.715920 6.841069 3.931576 2.500588 48 H 3.055460 8.031690 5.741541 3.785048 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.319402 0.000000 38 H 4.715994 2.452945 0.000000 39 H 6.303635 4.953885 4.300917 0.000000 40 H 4.768071 4.298458 4.953846 2.467919 0.000000 41 H 8.245719 8.849630 10.142469 7.415160 5.513065 42 H 11.131273 12.301880 13.981969 11.643089 9.554038 43 H 9.769511 11.239021 13.213536 11.620645 9.305320 44 H 6.022342 7.142995 9.118794 8.401808 6.196549 45 H 4.840764 5.577819 7.415103 6.781150 4.699319 46 H 5.846275 6.917457 8.490705 6.405855 4.077962 47 H 5.397869 6.988869 8.880766 7.548490 5.169109 48 H 6.725378 8.140527 9.950799 8.114913 5.735626 41 42 43 44 45 41 H 0.000000 42 H 4.286407 0.000000 43 H 4.950359 2.522126 0.000000 44 H 4.499529 6.041507 4.587440 0.000000 45 H 4.571943 7.226618 6.121882 1.766845 0.000000 46 H 3.556360 6.396117 6.047699 4.796724 4.450826 47 H 4.944950 6.878243 5.967135 4.900234 4.833727 48 H 3.610826 5.137975 4.520544 4.420835 4.750637 46 47 48 46 H 0.000000 47 H 1.771050 0.000000 48 H 1.771633 1.767570 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): 0.2263420 0.0706560 0.0648509 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 3101.1553272890 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000317 -0.000168 0.000218 Rot= 1.000000 0.000007 -0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2278 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1495. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544664 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000001804 -0.000001337 2 9 -0.000001175 -0.000000175 -0.000000024 3 9 0.000008488 -0.000001009 -0.000006141 4 8 0.000002921 -0.000002120 0.000003234 5 7 -0.000012027 -0.000000845 -0.000000220 6 7 0.000000851 0.000005501 -0.000003851 7 7 0.000004049 -0.000007897 0.000013613 8 7 -0.000006615 0.000003309 -0.000008106 9 7 -0.000010604 0.000007770 -0.000010953 10 6 0.000013452 0.000013311 -0.000001893 11 6 -0.000019386 -0.000014333 0.000005250 12 6 0.000004376 0.000002788 -0.000004855 13 6 -0.000021602 -0.000003755 0.000004112 14 6 0.000027234 0.000008426 0.000002371 15 6 -0.000011882 -0.000001533 0.000001003 16 6 0.000002733 -0.000008885 0.000003537 17 6 -0.000000562 -0.000001989 0.000000792 18 6 -0.000000206 -0.000002558 0.000006626 19 6 0.000014432 -0.000011434 0.000014647 20 6 0.000003521 -0.000000414 -0.000004750 21 6 0.000003982 -0.000005791 0.000000439 22 6 -0.000005103 0.000003545 -0.000011580 23 6 0.000002426 -0.000000258 -0.000002369 24 6 -0.000010029 0.000005424 0.000001464 25 6 -0.000000620 0.000000933 0.000001190 26 6 0.000007406 -0.000003815 0.000000189 27 6 0.000010269 -0.000007378 -0.000001660 28 6 -0.000024217 0.000010921 0.000009122 29 6 0.000017087 -0.000003440 -0.000008164 30 6 -0.000004439 0.000001242 0.000009190 31 6 -0.000003814 0.000004946 -0.000010565 32 1 0.000000482 0.000001715 0.000002959 33 1 0.000001927 0.000004285 -0.000002945 34 1 -0.000000853 0.000003633 -0.000005891 35 1 -0.000001146 0.000005742 -0.000001345 36 1 -0.000000872 -0.000001608 -0.000000281 37 1 -0.000001497 -0.000000457 0.000001155 38 1 0.000000272 -0.000001803 0.000002387 39 1 0.000003503 -0.000000627 -0.000000407 40 1 0.000002232 -0.000000752 -0.000000453 41 1 -0.000001777 0.000004753 0.000001930 42 1 0.000000356 0.000000756 0.000002881 43 1 -0.000002171 0.000000487 0.000001355 44 1 -0.000002942 0.000000905 -0.000000478 45 1 -0.000000114 -0.000002739 0.000002834 46 1 0.000005120 0.000001553 0.000001500 47 1 0.000003540 -0.000002359 -0.000002005 48 1 0.000002490 -0.000002165 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027234 RMS 0.000006749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017203 RMS 0.000003499 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= -1.72D-08 DEPred=-1.61D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.65D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00226 0.00300 0.00396 0.00734 Eigenvalues --- 0.00874 0.01018 0.01275 0.01505 0.01572 Eigenvalues --- 0.01762 0.01835 0.01940 0.02040 0.02056 Eigenvalues --- 0.02114 0.02121 0.02140 0.02157 0.02159 Eigenvalues --- 0.02162 0.02187 0.02194 0.02203 0.02215 Eigenvalues --- 0.02228 0.02240 0.02261 0.02284 0.02287 Eigenvalues --- 0.02318 0.02414 0.02480 0.02513 0.02880 Eigenvalues --- 0.04338 0.04384 0.04544 0.05047 0.05435 Eigenvalues --- 0.05466 0.05598 0.05822 0.05979 0.06304 Eigenvalues --- 0.06927 0.08428 0.08579 0.09790 0.12885 Eigenvalues --- 0.15578 0.15836 0.15912 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16052 0.16256 0.16626 0.17263 Eigenvalues --- 0.18516 0.19171 0.20821 0.22038 0.22300 Eigenvalues --- 0.22575 0.22957 0.23083 0.23382 0.23753 Eigenvalues --- 0.23986 0.24426 0.24798 0.24860 0.24987 Eigenvalues --- 0.25002 0.25179 0.25269 0.25398 0.25770 Eigenvalues --- 0.26705 0.27349 0.28344 0.28746 0.29291 Eigenvalues --- 0.30341 0.32076 0.33417 0.34593 0.34695 Eigenvalues --- 0.34732 0.34825 0.35010 0.35059 0.35469 Eigenvalues --- 0.35608 0.35645 0.35677 0.35697 0.35747 Eigenvalues --- 0.35784 0.35942 0.36149 0.36239 0.36413 Eigenvalues --- 0.37043 0.38034 0.41022 0.41496 0.42160 Eigenvalues --- 0.42448 0.42976 0.44010 0.45201 0.45765 Eigenvalues --- 0.46311 0.46367 0.46437 0.46775 0.47215 Eigenvalues --- 0.47786 0.48172 0.49264 0.49363 0.50775 Eigenvalues --- 0.51190 0.51333 0.53268 0.54845 0.58980 Eigenvalues --- 0.63915 0.64602 1.30785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.60457750D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48591 -0.29893 -0.21425 0.02727 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045732 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30942 0.00000 0.00003 -0.00002 0.00001 3.30943 R2 3.26143 0.00000 -0.00001 0.00001 -0.00000 3.26143 R3 2.58626 0.00000 -0.00001 0.00001 -0.00000 2.58626 R4 2.56525 0.00001 0.00000 0.00002 0.00003 2.56528 R5 2.67321 0.00000 0.00000 0.00001 0.00001 2.67322 R6 1.84137 -0.00001 0.00000 -0.00001 -0.00001 1.84136 R7 2.56995 0.00001 0.00001 0.00001 0.00002 2.56996 R8 2.55237 -0.00001 -0.00001 -0.00001 -0.00002 2.55235 R9 2.74803 -0.00000 0.00000 -0.00001 -0.00001 2.74802 R10 2.49729 0.00001 -0.00001 0.00001 0.00001 2.49730 R11 2.57379 -0.00001 0.00001 -0.00002 -0.00002 2.57377 R12 2.49815 0.00001 0.00000 0.00002 0.00002 2.49816 R13 2.46067 -0.00001 -0.00002 -0.00000 -0.00003 2.46065 R14 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R15 2.18494 -0.00002 -0.00000 -0.00001 -0.00001 2.18493 R16 2.03967 0.00000 0.00000 0.00000 0.00001 2.03968 R17 2.03847 0.00000 0.00001 0.00000 0.00001 2.03848 R18 2.95272 -0.00000 -0.00001 -0.00000 -0.00001 2.95271 R19 2.05896 0.00000 0.00001 0.00000 0.00001 2.05897 R20 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R21 2.97833 -0.00002 -0.00002 -0.00005 -0.00006 2.97826 R22 2.89672 0.00000 -0.00002 0.00002 0.00000 2.89672 R23 2.91450 0.00000 -0.00000 0.00001 0.00001 2.91451 R24 2.85459 0.00000 0.00001 -0.00000 0.00000 2.85459 R25 2.06206 0.00000 0.00001 0.00001 0.00002 2.06208 R26 2.06116 0.00000 -0.00000 0.00001 0.00001 2.06117 R27 2.06347 -0.00000 0.00001 -0.00001 -0.00000 2.06347 R28 2.06187 0.00000 0.00000 0.00000 0.00000 2.06188 R29 2.59061 0.00000 0.00000 0.00000 0.00001 2.59061 R30 2.03716 0.00000 -0.00000 0.00000 -0.00000 2.03716 R31 2.78465 -0.00000 -0.00001 -0.00000 -0.00001 2.78464 R32 2.70117 0.00001 0.00001 0.00001 0.00002 2.70119 R33 2.65381 -0.00000 -0.00000 0.00000 -0.00000 2.65381 R34 2.65205 -0.00000 -0.00001 0.00000 -0.00001 2.65204 R35 2.61922 -0.00001 -0.00000 -0.00001 -0.00001 2.61921 R36 2.04651 0.00000 0.00000 0.00000 0.00000 2.04652 R37 2.65222 -0.00000 -0.00001 0.00000 -0.00000 2.65222 R38 2.04609 0.00000 -0.00000 0.00001 0.00001 2.04610 R39 2.64961 -0.00000 -0.00001 -0.00000 -0.00001 2.64960 R40 2.62195 -0.00000 0.00000 -0.00000 -0.00000 2.62195 R41 2.04624 0.00000 -0.00000 0.00001 0.00001 2.04625 R42 2.04406 0.00000 -0.00000 -0.00000 -0.00000 2.04406 R43 2.64305 0.00000 0.00001 -0.00000 0.00000 2.64306 R44 2.63792 0.00001 -0.00000 0.00002 0.00001 2.63793 R45 2.61648 0.00000 -0.00001 0.00000 -0.00001 2.61648 R46 2.04156 -0.00000 -0.00000 -0.00001 -0.00001 2.04155 R47 2.61662 -0.00001 -0.00000 -0.00002 -0.00002 2.61660 R48 2.63094 0.00001 0.00000 0.00002 0.00002 2.63095 R49 2.04503 -0.00000 -0.00000 -0.00001 -0.00001 2.04502 R50 2.61625 -0.00001 0.00000 -0.00001 -0.00001 2.61624 R51 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55875 0.00000 -0.00000 -0.00000 -0.00000 1.55874 A2 1.87806 -0.00000 -0.00003 0.00001 -0.00002 1.87804 A3 1.90612 -0.00001 -0.00000 -0.00001 -0.00001 1.90610 A4 2.11109 0.00001 -0.00001 0.00004 0.00003 2.11112 A5 2.26598 -0.00000 0.00001 -0.00003 -0.00002 2.26596 A6 1.79344 0.00001 -0.00000 0.00002 0.00002 1.79347 A7 1.79248 0.00001 -0.00000 0.00002 0.00002 1.79250 A8 1.96811 0.00000 0.00002 -0.00000 0.00002 1.96812 A9 2.00435 -0.00001 0.00000 -0.00003 -0.00003 2.00433 A10 2.12506 0.00001 0.00001 0.00001 0.00002 2.12507 A11 2.15375 0.00001 -0.00001 0.00002 0.00001 2.15376 A12 1.92838 -0.00000 0.00000 -0.00000 0.00000 1.92838 A13 2.14995 0.00001 -0.00000 0.00004 0.00004 2.14998 A14 2.20483 -0.00001 -0.00000 -0.00003 -0.00004 2.20479 A15 1.98718 0.00000 -0.00000 0.00001 0.00001 1.98719 A16 1.89617 -0.00000 -0.00001 0.00000 -0.00001 1.89616 A17 1.85097 -0.00000 -0.00002 0.00002 -0.00001 1.85096 A18 1.92619 -0.00000 -0.00000 -0.00000 -0.00001 1.92618 A19 1.90762 -0.00000 0.00002 -0.00003 -0.00000 1.90761 A20 1.89231 0.00000 0.00002 -0.00000 0.00001 1.89232 A21 1.91683 -0.00000 0.00002 -0.00002 -0.00000 1.91683 A22 1.92526 0.00000 -0.00002 0.00003 0.00001 1.92527 A23 1.86438 -0.00000 -0.00001 -0.00002 -0.00003 1.86434 A24 1.90137 -0.00000 -0.00002 0.00001 -0.00001 1.90136 A25 1.92435 0.00000 0.00001 0.00001 0.00003 1.92438 A26 1.93159 -0.00000 0.00001 -0.00000 0.00001 1.93160 A27 1.95864 0.00000 0.00000 0.00001 0.00002 1.95866 A28 1.93563 0.00001 0.00003 0.00002 0.00005 1.93568 A29 1.87867 -0.00000 -0.00003 -0.00001 -0.00004 1.87863 A30 1.91387 -0.00001 -0.00000 -0.00004 -0.00005 1.91382 A31 1.89329 0.00000 0.00001 0.00002 0.00002 1.89331 A32 1.88134 0.00000 -0.00000 0.00000 -0.00000 1.88134 A33 1.93394 -0.00001 -0.00002 -0.00004 -0.00006 1.93388 A34 1.92046 0.00000 0.00002 0.00002 0.00004 1.92050 A35 1.93276 0.00000 0.00000 0.00003 0.00003 1.93279 A36 1.89315 0.00000 0.00000 -0.00001 -0.00000 1.89315 A37 1.89514 -0.00000 -0.00000 -0.00001 -0.00002 1.89512 A38 1.88723 -0.00000 -0.00000 0.00001 0.00001 1.88723 A39 1.97904 -0.00000 -0.00001 0.00001 -0.00000 1.97904 A40 2.13327 0.00000 -0.00005 0.00004 -0.00002 2.13326 A41 2.17066 -0.00000 0.00007 -0.00004 0.00002 2.17069 A42 1.93092 -0.00000 0.00001 -0.00000 0.00001 1.93093 A43 2.10246 0.00000 -0.00001 -0.00001 -0.00002 2.10244 A44 2.24957 0.00000 0.00000 0.00001 0.00001 2.24958 A45 1.98789 -0.00000 -0.00001 -0.00000 -0.00002 1.98787 A46 2.08968 -0.00000 -0.00000 -0.00001 -0.00001 2.08967 A47 2.20549 0.00000 0.00002 0.00001 0.00003 2.20552 A48 2.11584 -0.00000 0.00001 -0.00001 0.00000 2.11584 A49 2.09757 0.00000 0.00001 0.00001 0.00002 2.09758 A50 2.06978 -0.00000 -0.00002 -0.00000 -0.00002 2.06976 A51 2.11127 0.00000 0.00001 0.00000 0.00001 2.11128 A52 2.09855 0.00000 0.00001 0.00001 0.00001 2.09856 A53 2.07324 -0.00000 -0.00002 -0.00001 -0.00002 2.07321 A54 2.09305 0.00000 0.00001 0.00000 0.00001 2.09307 A55 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A56 2.09149 -0.00000 -0.00001 -0.00001 -0.00002 2.09147 A57 2.09632 0.00000 0.00001 0.00000 0.00001 2.09633 A58 2.09874 0.00000 0.00001 0.00000 0.00002 2.09876 A59 2.08811 -0.00000 -0.00002 -0.00001 -0.00003 2.08809 A60 2.09394 0.00000 0.00001 0.00001 0.00002 2.09396 A61 2.09138 -0.00000 -0.00001 -0.00001 -0.00001 2.09137 A62 2.09787 -0.00000 -0.00000 -0.00000 -0.00001 2.09786 A63 2.11016 -0.00000 0.00001 -0.00000 0.00000 2.11017 A64 2.08400 0.00000 0.00000 0.00001 0.00002 2.08402 A65 2.08900 -0.00000 -0.00001 -0.00001 -0.00002 2.08898 A66 2.09954 0.00000 -0.00000 -0.00000 -0.00000 2.09954 A67 2.14938 0.00000 0.00000 0.00000 0.00000 2.14939 A68 2.03420 -0.00000 0.00000 0.00000 0.00000 2.03420 A69 2.09362 -0.00000 -0.00000 -0.00002 -0.00002 2.09360 A70 2.08929 -0.00000 0.00001 -0.00001 -0.00000 2.08929 A71 2.10027 0.00000 -0.00000 0.00003 0.00002 2.10029 A72 2.06677 -0.00000 -0.00000 -0.00001 -0.00001 2.06676 A73 2.07148 -0.00001 -0.00001 -0.00002 -0.00002 2.07146 A74 2.14493 0.00001 0.00001 0.00003 0.00003 2.14497 A75 2.05700 -0.00000 -0.00001 -0.00001 -0.00002 2.05699 A76 2.10471 0.00000 0.00001 0.00000 0.00001 2.10472 A77 2.12147 0.00000 -0.00000 0.00001 0.00001 2.12148 A78 2.08020 -0.00000 0.00001 -0.00001 -0.00000 2.08019 A79 2.11840 0.00000 -0.00000 0.00002 0.00001 2.11841 A80 2.08459 -0.00000 -0.00000 -0.00001 -0.00001 2.08458 A81 2.08330 -0.00000 0.00000 -0.00001 -0.00000 2.08330 A82 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 A83 2.15641 0.00000 -0.00000 0.00001 0.00000 2.15642 A84 3.14028 0.00000 0.00001 -0.00000 0.00001 3.14029 A85 3.14362 -0.00000 0.00000 -0.00001 -0.00000 3.14362 D1 -0.00103 -0.00000 -0.00001 0.00001 -0.00001 -0.00104 D2 3.11962 -0.00000 -0.00005 -0.00002 -0.00006 3.11955 D3 0.00720 0.00000 0.00000 -0.00000 -0.00000 0.00720 D4 -3.11312 0.00000 -0.00006 0.00000 -0.00006 -3.11318 D5 1.27671 -0.00000 -0.00022 0.00016 -0.00006 1.27664 D6 -0.81924 0.00000 -0.00020 0.00015 -0.00005 -0.81930 D7 -2.91957 0.00000 -0.00020 0.00015 -0.00005 -2.91962 D8 -0.00305 0.00000 0.00002 0.00001 0.00002 -0.00303 D9 3.14062 -0.00000 -0.00011 0.00004 -0.00007 3.14056 D10 0.00227 0.00000 -0.00002 0.00001 -0.00001 0.00226 D11 -3.13131 -0.00000 0.00000 -0.00003 -0.00003 -3.13135 D12 3.14154 0.00000 0.00012 -0.00003 0.00009 -3.14155 D13 0.00796 -0.00000 0.00014 -0.00007 0.00007 0.00802 D14 -1.64520 -0.00000 -0.00000 -0.00003 -0.00003 -1.64523 D15 2.48395 -0.00000 0.00001 -0.00004 -0.00002 2.48393 D16 0.45298 -0.00000 0.00001 -0.00004 -0.00003 0.45295 D17 1.49895 -0.00000 -0.00015 0.00001 -0.00014 1.49881 D18 -0.65508 -0.00000 -0.00014 0.00000 -0.00013 -0.65521 D19 -2.68605 -0.00000 -0.00014 -0.00001 -0.00014 -2.68619 D20 0.00295 -0.00000 -0.00001 -0.00002 -0.00003 0.00292 D21 3.13759 -0.00000 -0.00002 0.00001 -0.00002 3.13757 D22 -0.00165 0.00000 -0.00001 0.00003 0.00002 -0.00163 D23 -3.13616 0.00000 0.00001 0.00000 0.00001 -3.13615 D24 -0.00044 -0.00000 0.00002 -0.00002 -0.00001 -0.00045 D25 3.13284 0.00000 -0.00001 0.00002 0.00002 3.13286 D26 -0.00547 0.00000 0.00002 -0.00001 0.00001 -0.00546 D27 -3.12559 0.00000 0.00006 0.00001 0.00007 -3.12552 D28 0.01134 0.00000 -0.00002 0.00001 -0.00001 0.01133 D29 3.13739 -0.00000 0.00000 -0.00001 -0.00001 3.13738 D30 0.92883 -0.00000 -0.00004 -0.00000 -0.00004 0.92879 D31 3.03924 -0.00000 -0.00006 0.00002 -0.00004 3.03920 D32 -1.12104 0.00000 -0.00005 0.00003 -0.00001 -1.12105 D33 3.06646 -0.00000 -0.00006 0.00001 -0.00005 3.06641 D34 -1.10632 -0.00000 -0.00008 0.00003 -0.00004 -1.10636 D35 1.01659 0.00000 -0.00006 0.00004 -0.00002 1.01657 D36 -1.13717 -0.00000 -0.00003 -0.00001 -0.00003 -1.13721 D37 0.97324 -0.00000 -0.00005 0.00001 -0.00003 0.97320 D38 3.09614 0.00000 -0.00003 0.00003 -0.00001 3.09613 D39 -1.07855 0.00000 -0.00002 -0.00000 -0.00002 -1.07857 D40 1.06864 -0.00000 -0.00000 -0.00004 -0.00004 1.06860 D41 3.12272 0.00000 -0.00001 -0.00003 -0.00004 3.12268 D42 3.09940 0.00000 -0.00003 0.00001 -0.00002 3.09938 D43 -1.03660 -0.00000 -0.00001 -0.00003 -0.00003 -1.03663 D44 1.01748 0.00000 -0.00002 -0.00002 -0.00003 1.01745 D45 0.98090 0.00000 -0.00004 -0.00001 -0.00005 0.98085 D46 3.12809 -0.00000 -0.00002 -0.00005 -0.00006 3.12802 D47 -1.10102 -0.00000 -0.00003 -0.00004 -0.00007 -1.10108 D48 -0.01638 0.00000 -0.00001 0.00003 0.00002 -0.01636 D49 3.13691 -0.00000 -0.00000 0.00003 0.00003 3.13693 D50 2.06566 0.00000 0.00002 -0.00000 0.00001 2.06568 D51 -1.06423 -0.00000 0.00002 -0.00001 0.00002 -1.06422 D52 -2.11265 0.00000 0.00001 0.00001 0.00002 -2.11262 D53 1.04065 -0.00000 0.00002 0.00001 0.00002 1.04067 D54 1.02950 0.00000 -0.00006 -0.00007 -0.00013 1.02937 D55 3.12308 0.00000 -0.00006 -0.00009 -0.00015 3.12294 D56 -1.07465 0.00000 -0.00005 -0.00004 -0.00009 -1.07474 D57 -1.12989 -0.00000 -0.00010 -0.00007 -0.00017 -1.13006 D58 0.96369 -0.00000 -0.00010 -0.00009 -0.00019 0.96350 D59 3.04914 -0.00000 -0.00009 -0.00005 -0.00013 3.04901 D60 3.10283 -0.00000 -0.00010 -0.00006 -0.00015 3.10268 D61 -1.08677 -0.00000 -0.00009 -0.00007 -0.00017 -1.08694 D62 0.99868 0.00000 -0.00009 -0.00003 -0.00012 0.99857 D63 2.32339 -0.00000 0.00022 -0.00005 0.00017 2.32356 D64 -0.84149 -0.00000 0.00018 -0.00008 0.00011 -0.84138 D65 -1.78697 0.00000 0.00025 -0.00005 0.00019 -1.78678 D66 1.33133 0.00000 0.00021 -0.00008 0.00013 1.33146 D67 0.27094 0.00000 0.00025 -0.00005 0.00020 0.27114 D68 -2.89394 0.00000 0.00021 -0.00008 0.00013 -2.89381 D69 -0.01185 -0.00000 0.00001 -0.00000 0.00001 -0.01185 D70 -3.13669 0.00000 -0.00001 0.00001 0.00000 -3.13669 D71 3.10619 -0.00000 0.00008 -0.00001 0.00007 3.10626 D72 -0.01864 0.00000 0.00006 0.00001 0.00006 -0.01858 D73 2.87186 0.00000 0.00058 0.00007 0.00065 2.87252 D74 -0.27311 0.00000 0.00058 0.00006 0.00064 -0.27247 D75 -0.28737 0.00000 0.00060 0.00005 0.00066 -0.28671 D76 2.85084 0.00000 0.00060 0.00005 0.00065 2.85148 D77 3.12718 -0.00000 0.00003 -0.00002 0.00001 3.12719 D78 -0.03187 -0.00000 0.00005 -0.00002 0.00003 -0.03184 D79 -0.01108 -0.00000 0.00003 -0.00001 0.00002 -0.01106 D80 3.11306 -0.00000 0.00005 -0.00001 0.00004 3.11310 D81 -3.12903 0.00000 -0.00002 0.00001 -0.00001 -3.12904 D82 0.00551 0.00000 -0.00002 0.00001 -0.00001 0.00550 D83 0.00927 0.00000 -0.00002 0.00001 -0.00002 0.00925 D84 -3.13938 -0.00000 -0.00002 0.00000 -0.00002 -3.13940 D85 0.00541 -0.00000 -0.00002 0.00000 -0.00001 0.00540 D86 3.13787 0.00000 0.00000 0.00000 0.00001 3.13788 D87 -3.11898 0.00000 -0.00004 0.00001 -0.00003 -3.11901 D88 0.01348 0.00000 -0.00002 0.00001 -0.00001 0.01347 D89 3.14135 0.00000 0.00000 0.00001 0.00002 3.14136 D90 0.00226 0.00000 -0.00000 0.00001 0.00000 0.00226 D91 0.00885 0.00000 -0.00001 0.00001 -0.00000 0.00885 D92 -3.13024 0.00000 -0.00002 0.00000 -0.00002 -3.13026 D93 3.14006 -0.00000 0.00000 -0.00002 -0.00002 3.14004 D94 0.00023 -0.00000 -0.00000 -0.00002 -0.00002 0.00022 D95 -0.00404 -0.00000 0.00001 -0.00001 0.00000 -0.00404 D96 3.13932 -0.00000 0.00001 -0.00001 -0.00000 3.13931 D97 -0.00181 0.00000 0.00000 0.00000 0.00001 -0.00181 D98 -3.13633 0.00000 0.00000 0.00000 0.00001 -3.13632 D99 3.13801 0.00000 0.00001 0.00000 0.00001 3.13802 D100 0.00349 0.00000 0.00001 0.00000 0.00001 0.00350 D101 -3.13232 -0.00000 0.00002 -0.00002 -0.00000 -3.13232 D102 0.00805 -0.00000 0.00001 -0.00004 -0.00004 0.00802 D103 -0.00168 0.00000 0.00001 -0.00001 -0.00000 -0.00168 D104 3.13870 -0.00000 0.00000 -0.00004 -0.00004 3.13866 D105 -0.00860 -0.00000 -0.00001 -0.00001 -0.00002 -0.00862 D106 3.13259 -0.00000 -0.00002 0.00001 -0.00001 3.13257 D107 -3.13890 -0.00000 -0.00001 -0.00001 -0.00002 -3.13892 D108 0.00229 -0.00000 -0.00001 0.00000 -0.00001 0.00227 D109 -3.14119 0.00000 -0.00001 0.00002 0.00001 -3.14117 D110 0.00038 0.00000 0.00001 0.00001 0.00002 0.00040 D111 0.00163 0.00000 0.00000 0.00004 0.00005 0.00168 D112 -3.13999 0.00000 0.00001 0.00004 0.00005 -3.13993 D113 -3.14116 -0.00000 -0.00001 -0.00001 -0.00001 -3.14117 D114 -0.00038 -0.00000 0.00001 -0.00002 -0.00000 -0.00038 D115 0.00046 -0.00000 -0.00002 -0.00000 -0.00002 0.00044 D116 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D117 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00007 D118 -3.14084 0.00000 0.00002 0.00001 0.00002 -3.14081 D119 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D120 0.00159 0.00000 -0.00000 0.00001 0.00001 0.00160 D121 3.13969 0.00000 -0.00001 0.00002 0.00002 3.13971 D122 -0.00150 0.00000 0.00000 0.00001 0.00001 -0.00149 D123 -0.00257 -0.00000 -0.00001 0.00001 -0.00000 -0.00257 D124 3.13942 0.00000 -0.00000 -0.00000 -0.00001 3.13941 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.831994D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939287 8.046242 6.739009 2 9 0 -2.011783 10.800174 2.734495 3 9 0 2.403704 9.318534 -0.076608 4 8 0 1.115197 8.456086 4.464518 5 7 0 1.106612 11.278621 5.074978 6 7 0 2.086851 11.094329 5.999466 7 7 0 2.657779 12.746944 4.565421 8 7 0 -0.477125 7.368682 6.511545 9 7 0 3.723751 4.061498 11.976373 10 6 0 2.990310 11.993247 5.650024 11 6 0 1.470446 12.270099 4.233055 12 6 0 -0.102607 10.471138 5.095723 13 6 0 -0.040369 9.215961 4.167236 14 6 0 -1.337525 8.349272 4.391066 15 6 0 -1.382745 7.116996 3.464716 16 6 0 -1.448244 7.906683 5.831108 17 6 0 -2.155307 7.325567 8.097186 18 6 0 -0.847943 7.036421 7.803002 19 6 0 2.956613 4.567252 11.274558 20 6 0 0.133583 6.411661 8.707261 21 6 0 -0.087670 6.352155 10.092781 22 6 0 0.831290 5.748174 10.936458 23 6 0 2.006038 5.190853 10.408110 24 6 0 2.242541 5.252123 9.027453 25 6 0 1.315103 5.857152 8.191454 26 6 0 0.076738 9.645958 2.700574 27 6 0 1.198367 9.285125 1.946944 28 6 0 1.302017 9.686650 0.625924 29 6 0 0.332608 10.445608 -0.007691 30 6 0 -0.789789 10.813946 0.729116 31 6 0 -0.891881 10.412296 2.050089 32 1 0 3.913250 12.113292 6.196622 33 1 0 0.851644 12.608340 3.416779 34 1 0 0.962711 8.009010 5.316771 35 1 0 -2.199388 8.980651 4.169076 36 1 0 -2.700222 7.142809 9.009209 37 1 0 -0.977692 6.794938 10.522464 38 1 0 0.650453 5.711962 12.003382 39 1 0 3.148880 4.824994 8.616814 40 1 0 1.499918 5.897503 7.126455 41 1 0 1.980847 8.694403 2.400722 42 1 0 0.452125 10.739211 -1.042401 43 1 0 -1.582619 11.406237 0.290316 44 1 0 -0.947773 11.102573 4.823461 45 1 0 -0.231977 10.149291 6.127567 46 1 0 -0.514333 6.477560 3.627980 47 1 0 -2.284173 6.533287 3.662315 48 1 0 -1.398284 7.421502 2.417084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947782 0.000000 3 F 8.753224 5.440045 0.000000 4 O 4.666919 4.273843 4.798530 0.000000 5 N 5.439354 3.928252 5.662440 2.887808 0.000000 6 N 5.924511 5.248368 6.338180 3.203202 1.359967 7 N 7.625499 5.380243 5.776417 4.560834 2.195846 8 N 2.563800 5.328829 7.450159 2.812163 4.456408 9 N 9.365054 12.795250 13.215647 9.085424 10.323058 10 C 7.205891 5.911401 6.347638 4.175282 2.095158 11 C 6.600494 4.065990 5.306214 3.837508 1.350644 12 C 4.077654 3.054279 5.862005 2.437602 1.454191 13 C 4.047961 2.906708 4.898390 1.414609 2.528661 14 C 2.858375 3.034102 5.907316 2.456146 3.875903 15 C 3.742635 3.807192 5.632490 3.005409 5.109693 16 C 1.751277 4.275381 7.192493 2.956459 4.297556 17 C 1.725874 6.391553 9.569086 5.017026 5.949831 18 C 2.554514 6.419511 8.824370 4.124906 5.409127 19 C 8.211956 11.681908 12.317848 8.055464 9.322004 20 C 3.998550 7.715930 9.526790 4.810833 6.150412 21 C 4.716931 8.810872 10.882226 6.127868 7.132652 22 C 6.092367 10.043802 11.683646 7.021353 8.063410 23 C 6.787620 10.319483 11.274981 6.839710 8.143229 24 C 6.316282 9.406459 9.972242 5.688292 7.295962 25 C 5.000155 8.079607 9.029235 4.548019 6.256853 26 C 5.288144 2.386480 3.637955 2.367634 3.060069 27 C 6.451271 3.636024 2.355572 2.651867 3.710396 28 C 7.619017 4.082558 1.357489 4.035343 4.729338 29 C 7.872752 3.625116 2.358916 4.956944 5.208312 30 C 6.956963 2.348404 3.617161 4.810582 4.764323 31 C 5.637026 1.368591 4.071859 3.699269 3.727526 32 H 7.987011 6.986889 7.031559 4.919801 3.135599 33 H 6.798611 3.454589 5.043359 4.290504 2.140744 34 H 4.153280 4.827666 5.734096 0.974405 3.281695 35 H 2.832865 2.324626 6.271241 3.368817 4.126859 36 H 2.455026 7.295363 10.645935 6.077528 6.861130 37 H 4.441638 8.818375 11.408011 6.621051 7.356822 38 H 6.785920 10.903654 12.728214 8.036211 8.899357 39 H 7.139213 9.845653 9.814417 5.878967 7.639682 40 H 4.947094 7.460399 8.025236 3.712179 5.772320 41 H 6.591553 4.526231 2.589501 2.250643 3.820224 42 H 8.905285 4.509934 2.599950 5.998206 6.175892 43 H 7.397010 2.554507 4.514855 5.779755 5.490105 44 H 4.120268 2.363756 6.198861 3.374697 2.077198 45 H 3.482270 3.886425 6.791816 2.729021 2.043319 46 H 4.244959 4.661080 5.505456 2.696244 5.269863 47 H 3.490595 4.375086 6.611607 3.987029 6.000936 48 H 4.630770 3.448559 4.926697 3.402931 5.311899 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.551555 6.522325 0.000000 9 N 9.373557 11.467147 7.645206 0.000000 10 C 1.321515 1.361983 5.843965 10.172182 0.000000 11 C 2.209660 1.321972 5.745297 11.507280 2.096290 12 C 2.449254 3.616662 3.430750 10.152233 3.491447 13 C 3.377928 4.461658 3.016452 10.085619 4.370011 14 C 4.674253 5.944104 2.489634 10.076627 5.796006 15 C 5.855103 7.016673 3.188520 10.385599 6.904854 16 C 4.763017 6.472211 1.302118 8.905013 6.036022 17 C 6.049786 8.064148 2.309202 7.763090 7.365678 18 C 5.322817 7.441914 1.384112 6.867866 6.628546 19 C 8.437169 10.583439 6.505756 1.156214 9.315682 20 C 5.751069 7.978861 2.471846 5.394411 6.975794 21 C 6.631138 8.887212 3.743028 4.829281 7.812425 22 C 7.384558 9.638929 4.890588 3.506085 8.462192 23 C 7.368426 9.573729 5.108058 2.585620 8.359470 24 C 6.582121 8.732382 4.266872 3.508233 7.576869 25 C 5.729610 7.900641 2.884250 4.832346 6.849588 26 C 4.125654 4.444721 4.473953 11.424857 4.764234 27 C 4.526097 4.579356 5.226433 11.586772 4.925219 28 C 5.610034 5.169442 6.571062 12.897280 5.780337 29 C 6.291593 5.622804 7.254211 13.995517 6.439588 30 C 6.010845 5.508126 6.738255 13.873298 6.316267 31 C 4.993555 4.937365 5.416659 12.655742 5.525427 32 H 2.100688 2.153727 6.471932 9.913265 1.079351 33 H 3.238554 2.144928 6.228741 12.432383 3.152715 34 H 3.353947 5.087809 1.977532 8.219276 4.482897 35 H 5.117598 6.159069 3.324424 10.965196 6.180769 36 H 6.898489 8.936541 3.351345 7.717899 8.197136 37 H 6.952245 9.172207 4.082551 5.629308 8.155252 38 H 8.190246 10.432813 5.846061 3.488542 9.235510 39 H 6.876262 8.911355 4.904122 3.492856 7.759564 40 H 5.349916 7.403674 2.539918 5.642521 6.446644 41 H 4.326874 4.644055 4.969710 10.779360 4.739130 42 H 7.237840 6.351659 8.323825 14.992794 7.266604 43 H 6.793872 6.168874 7.498510 14.787383 7.069847 44 H 3.254535 3.971215 4.124691 11.070863 4.121287 45 H 2.507284 4.187934 2.817680 9.322958 3.743175 46 H 5.805572 7.088460 3.018349 9.669249 6.840613 47 H 6.735817 7.990496 3.475833 10.551230 7.847440 48 H 6.202361 7.030458 4.197134 11.353628 7.114247 11 12 13 14 15 11 C 0.000000 12 C 2.540660 0.000000 13 C 3.408027 1.562508 0.000000 14 C 4.825200 2.554188 1.576028 0.000000 15 C 5.940161 3.943248 2.588660 1.542295 0.000000 16 C 5.487433 2.987969 2.542596 1.510584 2.495538 17 C 7.247481 4.808011 4.846758 3.930911 4.701078 18 C 6.746171 4.436458 4.315248 3.688438 4.371868 19 C 10.541599 9.077042 9.005911 8.951300 9.291117 20 C 7.491797 5.438598 5.339119 4.954597 5.502820 21 C 8.472672 6.475866 6.581468 6.169293 6.796576 22 C 9.374414 7.569196 7.655567 7.369642 7.912177 23 C 9.409244 7.781339 7.703102 7.573628 7.962700 24 C 8.534305 6.942358 6.674234 6.626107 6.896701 25 C 7.537834 5.734310 5.414170 5.262134 5.586380 26 C 3.343207 2.539651 1.532876 2.557206 3.018220 27 C 3.769668 3.607488 2.543412 3.644215 3.696830 28 C 4.440042 4.750526 3.816338 4.788743 4.676517 29 C 4.754720 5.122001 4.368198 5.151023 5.106829 30 C 4.416631 4.433621 3.864693 4.447978 4.637083 31 C 3.714480 3.146793 2.576548 3.151958 3.619547 32 H 3.138069 4.476132 5.305096 6.708094 7.776493 33 H 1.078716 2.880465 3.587075 4.886855 5.928714 34 H 4.425959 2.691809 1.945336 2.502757 3.118807 35 H 4.928716 2.734359 2.171806 1.091204 2.153192 36 H 8.154461 5.756801 5.900635 4.963844 5.698931 37 H 8.690652 6.612846 6.865046 6.335572 7.076694 38 H 10.200957 8.422149 8.611645 8.297880 8.889141 39 H 8.801367 7.406023 7.017880 7.099670 7.234156 40 H 6.998758 5.254531 4.705490 4.641618 4.817183 41 H 4.050130 3.841952 2.734576 3.884865 3.864459 42 H 5.586683 6.168967 5.450060 6.199776 6.066407 43 H 5.060895 5.114371 4.712362 5.120670 5.339883 44 H 2.749451 1.089561 2.193928 2.814167 4.233227 45 H 3.314400 1.088588 2.179614 2.734545 4.196409 46 H 6.152964 4.274629 2.830950 2.182488 1.090722 47 H 6.879965 4.724464 3.533602 2.173711 1.091940 48 H 5.919143 4.260770 2.850798 2.181984 1.091099 16 17 18 19 20 16 C 0.000000 17 C 2.443919 0.000000 18 C 2.237428 1.370894 0.000000 19 C 7.757945 6.620855 5.711667 0.000000 20 C 3.606871 2.538982 1.473568 4.238202 0.000000 21 C 4.735988 3.033983 2.507853 3.721577 1.404336 22 C 5.993332 4.412413 3.781263 2.454769 2.428236 23 C 6.344820 5.216720 4.282279 1.429407 2.808798 24 C 5.557446 4.950316 3.772809 2.455286 2.427912 25 C 4.172278 3.769466 2.494061 3.723429 1.403399 26 C 3.892415 6.284080 5.805126 10.373049 6.822331 27 C 4.898100 7.274096 6.598292 10.599724 7.422428 28 C 6.150298 8.564319 7.947106 11.930605 8.797659 29 C 6.611290 9.034014 8.603672 12.989597 9.605349 30 C 5.908981 8.265705 8.019534 12.816515 9.158795 31 C 4.569874 6.905905 6.670418 11.578700 7.834194 32 H 6.824572 7.960015 7.143111 9.145672 7.286823 33 H 5.764030 7.671743 7.292038 11.438299 8.179464 34 H 2.467330 4.233183 3.225793 7.163559 3.838541 35 H 2.116595 4.262779 4.337263 9.826002 5.712931 36 H 3.500183 1.078017 2.212960 6.615518 2.942142 37 H 4.844194 2.747785 2.733244 4.583338 2.162590 38 H 6.878829 5.072906 4.652158 2.675803 3.408981 39 H 6.196008 5.887043 4.639751 2.677126 3.408476 40 H 3.795575 4.042568 2.695794 4.593287 2.151785 41 H 4.913931 7.171553 6.319460 9.835164 6.956704 42 H 7.673314 10.098699 9.676879 14.002608 10.671695 43 H 6.554793 8.827630 8.722127 13.712400 9.936604 44 H 3.388146 5.142099 5.041946 9.978542 6.185296 45 H 2.568362 3.943604 3.588377 8.235155 4.556131 46 H 2.787178 4.835878 4.225451 8.612021 5.120863 47 H 2.699751 4.506927 4.411484 9.448670 5.595696 48 H 3.448689 5.731129 5.427640 10.274567 6.552306 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 2.414884 1.403492 0.000000 24 C 2.788347 2.425283 1.402106 0.000000 25 C 2.414093 2.789444 2.415555 1.387478 0.000000 26 C 8.094499 9.142858 9.109131 8.001618 6.785158 27 C 8.752763 9.667271 9.434337 8.215169 7.124502 28 C 10.132694 11.047184 10.788837 9.546481 8.479533 29 C 10.906536 11.920107 11.785658 10.594997 9.446968 30 C 10.396094 11.509985 11.537709 10.439889 9.202547 31 C 9.045242 10.182873 10.272191 9.226895 7.958422 32 H 8.023598 8.513475 8.324317 7.607924 7.061799 33 H 9.197346 10.178794 10.258189 9.355649 8.281959 34 H 5.163211 6.058839 5.912045 4.796619 3.608113 35 H 6.816056 8.088965 8.424590 7.565479 6.187683 36 H 2.936782 4.258036 5.283553 5.292063 4.294703 37 H 1.082969 2.130615 3.389514 3.871076 3.401464 38 H 2.145942 1.082747 2.157327 3.406223 3.872162 39 H 3.871170 3.406499 2.156080 1.082827 2.146862 40 H 3.395031 3.871109 3.394815 2.140513 1.081669 41 H 8.302570 9.102776 8.740352 7.472037 6.482730 42 H 11.980398 12.982576 12.818468 11.606708 10.480616 43 H 11.129553 12.295567 12.404806 11.350882 10.080532 44 H 7.146466 8.318856 8.652267 7.879049 6.631623 45 H 5.491993 6.604983 6.922273 6.206032 5.007548 46 H 6.480079 7.467031 7.346975 6.185172 4.955506 47 H 6.797671 7.952085 8.106404 7.135630 5.824521 48 H 7.859869 8.963858 8.967814 7.852311 6.569095 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409800 1.384580 0.000000 29 C 2.835420 2.432459 1.384644 0.000000 30 C 2.449839 2.788039 2.378466 1.392240 0.000000 31 C 1.395933 2.377033 2.714405 2.394773 1.384454 32 H 5.747079 5.781772 6.613608 7.354976 7.328063 33 H 3.144699 3.650259 4.065462 4.083357 3.624595 34 H 3.210769 3.611057 4.993361 5.889307 5.655572 35 H 2.789245 4.071279 5.031124 5.099264 4.145029 36 H 7.333223 8.346503 9.631642 10.070305 9.256724 37 H 8.391788 9.191072 10.559384 11.221784 10.587606 38 H 10.116705 10.686423 12.069351 12.914113 12.458475 39 H 8.226885 8.257386 9.534197 10.672618 10.658163 40 H 5.972000 6.196310 7.526866 8.540721 8.386902 41 H 2.149650 1.080344 2.143659 3.403508 3.868224 42 H 3.917394 3.406967 2.147908 1.082179 2.164766 43 H 3.414878 3.870067 3.375017 2.163264 1.082559 44 H 2.770921 4.022857 4.968472 5.040933 4.107545 45 H 3.477489 4.502252 5.730205 6.168302 5.467741 46 H 3.353833 3.693459 4.754968 5.448010 5.223364 47 H 4.023378 4.758486 5.658986 5.968479 5.400081 48 H 2.684076 3.230591 3.953578 4.245084 3.837731 31 32 33 34 35 31 C 0.000000 32 H 6.570876 0.000000 33 H 3.119348 4.164857 0.000000 34 H 4.459429 5.130785 4.977564 0.000000 35 H 2.872158 7.161615 4.799466 3.501451 0.000000 36 H 7.898671 8.738099 8.588542 5.272711 5.201479 37 H 9.212697 8.421349 9.361243 5.686684 6.829013 38 H 11.114854 9.238037 11.015001 7.077055 8.954455 39 H 9.521952 7.717569 9.638367 5.080116 8.102828 40 H 7.202330 6.732369 7.695277 2.832316 5.651262 41 H 3.365511 5.461853 4.198377 3.163812 4.547898 42 H 3.387731 8.140697 4.851551 6.939291 6.105944 43 H 2.135846 8.098701 4.140708 6.579142 4.616130 44 H 2.858531 5.151376 2.735688 3.669255 2.548983 45 H 4.138898 4.587481 3.817005 2.581757 3.011994 46 H 4.256105 7.613336 6.284661 2.716434 3.065561 47 H 4.425433 8.715918 6.841045 3.931569 2.500717 48 H 3.055483 8.031824 5.741503 3.785188 2.478344 36 37 38 39 40 36 H 0.000000 37 H 2.319066 0.000000 38 H 4.715868 2.452918 0.000000 39 H 6.303827 4.953864 4.300895 0.000000 40 H 4.768305 4.298467 4.953830 2.467897 0.000000 41 H 8.245723 8.850063 10.142780 7.414609 5.512395 42 H 11.131320 12.302348 13.982311 11.642632 9.553545 43 H 9.769594 11.239523 13.213905 11.620259 9.304891 44 H 6.022566 7.143896 9.119444 8.401195 6.195783 45 H 4.840974 5.578790 7.415778 6.780463 4.698398 46 H 5.846221 6.917322 8.490597 6.406135 4.078358 47 H 5.397582 6.988347 8.880315 7.548734 5.169510 48 H 6.725238 8.140434 9.950727 8.115122 5.735881 41 42 43 44 45 41 H 0.000000 42 H 4.286412 0.000000 43 H 4.950368 2.522150 0.000000 44 H 4.499529 6.041530 4.587445 0.000000 45 H 4.571942 7.226648 6.121899 1.766862 0.000000 46 H 3.556188 6.395949 6.047569 4.796644 4.450760 47 H 4.944940 6.878334 5.967260 4.900265 4.833679 48 H 3.610965 5.138019 4.520535 4.420848 4.750662 46 47 48 46 H 0.000000 47 H 1.771050 0.000000 48 H 1.771628 1.767576 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): 0.2263402 0.0706567 0.0648498 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 3101.1538907542 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.chk" B after Tr= -0.000470 -0.000116 0.000173 Rot= 1.000000 0.000005 -0.000007 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2598 2519. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2214 1164. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544665 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001009 -0.000001317 -0.000001115 2 9 -0.000001224 -0.000000004 0.000001218 3 9 0.000003657 0.000000759 -0.000001490 4 8 0.000001100 -0.000001753 0.000007000 5 7 0.000001162 -0.000001000 0.000001709 6 7 -0.000004680 -0.000001186 0.000004347 7 7 -0.000000277 0.000000314 0.000006657 8 7 0.000002734 0.000000833 -0.000003955 9 7 -0.000001014 0.000001241 -0.000001369 10 6 0.000000910 0.000005979 -0.000007227 11 6 -0.000006149 -0.000002879 -0.000000585 12 6 0.000002662 0.000005940 0.000000438 13 6 -0.000008217 -0.000005386 0.000002716 14 6 0.000009853 0.000005181 -0.000001156 15 6 -0.000003024 -0.000001516 -0.000001565 16 6 -0.000003643 -0.000002805 0.000002161 17 6 0.000000994 -0.000002347 0.000001932 18 6 -0.000002647 -0.000001160 0.000000592 19 6 0.000000674 -0.000001465 0.000000024 20 6 0.000000092 -0.000000172 -0.000002491 21 6 0.000000618 -0.000002081 0.000003142 22 6 -0.000004261 0.000001472 -0.000001304 23 6 0.000003111 -0.000001279 -0.000000667 24 6 -0.000000917 0.000000863 -0.000000946 25 6 0.000002116 -0.000000989 -0.000001116 26 6 0.000003992 0.000000191 -0.000002465 27 6 0.000002106 -0.000001340 0.000000711 28 6 -0.000006979 0.000005051 0.000000330 29 6 0.000004419 -0.000000426 -0.000000335 30 6 -0.000001965 0.000000857 0.000003219 31 6 -0.000000294 0.000000719 -0.000006405 32 1 -0.000002035 0.000000281 0.000002325 33 1 0.000001053 0.000001761 0.000000577 34 1 -0.000000485 0.000001603 -0.000004623 35 1 0.000000006 -0.000000535 -0.000000489 36 1 -0.000000733 -0.000001753 -0.000000706 37 1 -0.000000308 -0.000001466 -0.000000235 38 1 -0.000000623 -0.000001136 0.000000256 39 1 0.000001583 0.000000199 -0.000000853 40 1 0.000001358 -0.000000299 0.000000012 41 1 -0.000000500 0.000002359 0.000000848 42 1 0.000000956 0.000001214 0.000000770 43 1 -0.000000406 0.000000334 0.000000775 44 1 -0.000001022 -0.000001096 0.000001858 45 1 -0.000001420 -0.000001651 -0.000000254 46 1 0.000002369 0.000000215 0.000000195 47 1 0.000002648 0.000000241 -0.000000995 48 1 0.000001642 -0.000000567 -0.000001468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009853 RMS 0.000002636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007564 RMS 0.000001263 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.40D-09 DEPred=-7.83D-09 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.50D-03 DXMaxT set to 3.59D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00229 0.00303 0.00392 0.00725 Eigenvalues --- 0.00874 0.00994 0.01265 0.01516 0.01575 Eigenvalues --- 0.01761 0.01835 0.01930 0.02036 0.02054 Eigenvalues --- 0.02114 0.02121 0.02140 0.02157 0.02159 Eigenvalues --- 0.02161 0.02187 0.02194 0.02198 0.02213 Eigenvalues --- 0.02228 0.02238 0.02262 0.02277 0.02286 Eigenvalues --- 0.02316 0.02432 0.02479 0.02534 0.02884 Eigenvalues --- 0.04345 0.04508 0.04556 0.05050 0.05446 Eigenvalues --- 0.05472 0.05563 0.05819 0.06002 0.06291 Eigenvalues --- 0.06922 0.08460 0.08589 0.09794 0.12845 Eigenvalues --- 0.14911 0.15658 0.15896 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16011 0.16100 0.16154 0.16633 0.17278 Eigenvalues --- 0.18486 0.19117 0.20431 0.22031 0.22324 Eigenvalues --- 0.22395 0.22975 0.23026 0.23401 0.23761 Eigenvalues --- 0.24018 0.24404 0.24767 0.24844 0.24972 Eigenvalues --- 0.25002 0.25165 0.25253 0.25312 0.25773 Eigenvalues --- 0.26907 0.27308 0.28323 0.28759 0.29261 Eigenvalues --- 0.30660 0.32082 0.33528 0.34561 0.34699 Eigenvalues --- 0.34734 0.34824 0.35033 0.35105 0.35470 Eigenvalues --- 0.35606 0.35646 0.35679 0.35681 0.35717 Eigenvalues --- 0.35791 0.35923 0.36150 0.36252 0.36451 Eigenvalues --- 0.37244 0.37792 0.41142 0.41523 0.42168 Eigenvalues --- 0.42359 0.42897 0.44129 0.45201 0.45921 Eigenvalues --- 0.46262 0.46338 0.46601 0.46774 0.47340 Eigenvalues --- 0.47561 0.48196 0.49287 0.49482 0.50820 Eigenvalues --- 0.51073 0.51379 0.53165 0.54190 0.59487 Eigenvalues --- 0.63789 0.64175 1.30582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.34143297D-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: 1.08756 -0.08756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007260 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 3.30943 -0.00000 0.00000 -0.00001 -0.00000 3.30943 R2 3.26143 0.00000 -0.00000 0.00000 0.00000 3.26143 R3 2.58626 0.00000 -0.00000 0.00000 0.00000 2.58627 R4 2.56528 0.00000 0.00000 0.00001 0.00001 2.56529 R5 2.67322 0.00000 0.00000 0.00000 0.00000 2.67323 R6 1.84136 -0.00000 -0.00000 -0.00001 -0.00001 1.84135 R7 2.56996 -0.00000 0.00000 -0.00000 -0.00000 2.56996 R8 2.55235 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R9 2.74802 -0.00000 -0.00000 -0.00001 -0.00001 2.74801 R10 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R11 2.57377 -0.00000 -0.00000 -0.00001 -0.00001 2.57376 R12 2.49816 0.00000 0.00000 0.00000 0.00001 2.49817 R13 2.46065 -0.00000 -0.00000 0.00000 -0.00000 2.46065 R14 2.61559 0.00000 0.00000 0.00000 0.00000 2.61560 R15 2.18493 -0.00000 -0.00000 -0.00000 -0.00000 2.18493 R16 2.03968 -0.00000 0.00000 -0.00000 0.00000 2.03968 R17 2.03848 -0.00000 0.00000 -0.00000 -0.00000 2.03848 R18 2.95271 0.00000 -0.00000 0.00001 0.00001 2.95272 R19 2.05897 -0.00000 0.00000 -0.00000 -0.00000 2.05897 R20 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R21 2.97826 -0.00001 -0.00001 -0.00003 -0.00003 2.97823 R22 2.89672 0.00001 0.00000 0.00002 0.00002 2.89673 R23 2.91451 0.00000 0.00000 0.00001 0.00001 2.91452 R24 2.85459 0.00000 0.00000 0.00001 0.00001 2.85460 R25 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R26 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R27 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R29 2.59061 -0.00000 0.00000 -0.00000 -0.00000 2.59061 R30 2.03716 0.00000 -0.00000 0.00000 0.00000 2.03716 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70119 R33 2.65381 0.00000 -0.00000 0.00000 0.00000 2.65382 R34 2.65204 0.00000 -0.00000 0.00000 0.00000 2.65204 R35 2.61921 -0.00000 -0.00000 -0.00000 -0.00001 2.61920 R36 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R37 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R38 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R39 2.64960 0.00000 -0.00000 0.00000 -0.00000 2.64960 R40 2.62195 -0.00000 -0.00000 -0.00000 -0.00000 2.62195 R41 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R42 2.04406 -0.00000 -0.00000 -0.00000 -0.00000 2.04406 R43 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R44 2.63793 0.00000 0.00000 0.00001 0.00001 2.63794 R45 2.61648 0.00000 -0.00000 0.00000 0.00000 2.61648 R46 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R47 2.61660 -0.00000 -0.00000 -0.00001 -0.00001 2.61659 R48 2.63095 0.00000 0.00000 0.00001 0.00001 2.63096 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 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55874 0.00000 -0.00000 0.00000 0.00000 1.55875 A2 1.87804 -0.00000 -0.00000 -0.00001 -0.00001 1.87803 A3 1.90610 0.00000 -0.00000 0.00001 0.00000 1.90611 A4 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A5 2.26596 -0.00000 -0.00000 -0.00001 -0.00001 2.26595 A6 1.79347 -0.00000 0.00000 -0.00001 -0.00000 1.79346 A7 1.79250 0.00000 0.00000 0.00000 0.00000 1.79250 A8 1.96812 -0.00000 0.00000 -0.00000 -0.00000 1.96812 A9 2.00433 0.00000 -0.00000 0.00000 0.00000 2.00433 A10 2.12507 -0.00000 0.00000 -0.00001 -0.00001 2.12506 A11 2.15376 0.00000 0.00000 0.00001 0.00001 2.15377 A12 1.92838 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A13 2.14998 0.00000 0.00000 0.00002 0.00002 2.15000 A14 2.20479 -0.00000 -0.00000 -0.00001 -0.00002 2.20477 A15 1.98719 0.00000 0.00000 0.00000 0.00000 1.98719 A16 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89616 A17 1.85096 0.00000 -0.00000 0.00001 0.00001 1.85097 A18 1.92618 0.00000 -0.00000 0.00000 0.00000 1.92619 A19 1.90761 -0.00000 -0.00000 -0.00001 -0.00001 1.90760 A20 1.89232 -0.00000 0.00000 -0.00001 -0.00000 1.89232 A21 1.91683 -0.00000 -0.00000 -0.00001 -0.00001 1.91682 A22 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A23 1.86434 0.00000 -0.00000 0.00001 0.00001 1.86435 A24 1.90136 0.00000 -0.00000 -0.00000 -0.00000 1.90136 A25 1.92438 0.00000 0.00000 0.00001 0.00001 1.92439 A26 1.93160 -0.00000 0.00000 -0.00001 -0.00000 1.93160 A27 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A28 1.93568 0.00000 0.00000 0.00001 0.00001 1.93569 A29 1.87863 -0.00000 -0.00000 -0.00000 -0.00001 1.87862 A30 1.91382 -0.00000 -0.00000 -0.00001 -0.00002 1.91380 A31 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A32 1.88134 0.00000 -0.00000 0.00000 0.00000 1.88134 A33 1.93388 -0.00000 -0.00000 -0.00001 -0.00002 1.93386 A34 1.92050 0.00000 0.00000 0.00000 0.00000 1.92051 A35 1.93279 0.00000 0.00000 0.00001 0.00001 1.93280 A36 1.89315 0.00000 -0.00000 0.00000 -0.00000 1.89315 A37 1.89512 -0.00000 -0.00000 -0.00000 -0.00000 1.89512 A38 1.88723 -0.00000 0.00000 0.00001 0.00001 1.88724 A39 1.97904 0.00000 -0.00000 -0.00000 -0.00000 1.97904 A40 2.13326 0.00000 -0.00000 0.00002 0.00001 2.13327 A41 2.17069 -0.00000 0.00000 -0.00002 -0.00001 2.17067 A42 1.93093 -0.00000 0.00000 -0.00001 -0.00000 1.93093 A43 2.10244 0.00000 -0.00000 -0.00000 -0.00000 2.10244 A44 2.24958 0.00000 0.00000 0.00001 0.00001 2.24959 A45 1.98787 0.00000 -0.00000 0.00000 0.00000 1.98788 A46 2.08967 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A47 2.20552 -0.00000 0.00000 -0.00000 0.00000 2.20553 A48 2.11584 -0.00000 0.00000 -0.00000 -0.00000 2.11584 A49 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A50 2.06976 0.00000 -0.00000 0.00000 -0.00000 2.06976 A51 2.11128 -0.00000 0.00000 -0.00000 0.00000 2.11128 A52 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07321 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A54 2.09307 -0.00000 0.00000 -0.00000 0.00000 2.09307 A55 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A56 2.09147 0.00000 -0.00000 0.00000 -0.00000 2.09147 A57 2.09633 -0.00000 0.00000 -0.00000 0.00000 2.09633 A58 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A59 2.08809 0.00000 -0.00000 0.00000 -0.00000 2.08808 A60 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A61 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A62 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.08402 0.00000 0.00000 0.00001 0.00001 2.08402 A65 2.08898 -0.00000 -0.00000 -0.00000 -0.00001 2.08897 A66 2.09954 0.00000 -0.00000 0.00001 0.00001 2.09955 A67 2.14939 -0.00000 0.00000 -0.00001 -0.00001 2.14938 A68 2.03420 -0.00000 0.00000 -0.00000 -0.00000 2.03420 A69 2.09360 -0.00000 -0.00000 -0.00001 -0.00001 2.09359 A70 2.08929 -0.00000 -0.00000 -0.00000 -0.00000 2.08929 A71 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A72 2.06676 -0.00000 -0.00000 -0.00000 -0.00001 2.06676 A73 2.07146 -0.00000 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0.00003 0.00003 -0.00041 D25 3.13286 0.00000 0.00000 0.00002 0.00002 3.13288 D26 -0.00546 0.00000 0.00000 0.00002 0.00002 -0.00544 D27 -3.12552 0.00000 0.00001 0.00000 0.00001 -3.12551 D28 0.01133 -0.00000 -0.00000 -0.00001 -0.00001 0.01131 D29 3.13738 -0.00000 -0.00000 -0.00001 -0.00001 3.13738 D30 0.92879 0.00000 -0.00000 0.00002 0.00002 0.92881 D31 3.03920 -0.00000 -0.00000 0.00001 0.00001 3.03921 D32 -1.12105 -0.00000 -0.00000 0.00001 0.00001 -1.12105 D33 3.06641 0.00000 -0.00000 0.00003 0.00002 3.06644 D34 -1.10636 0.00000 -0.00000 0.00002 0.00002 -1.10635 D35 1.01657 -0.00000 -0.00000 0.00002 0.00001 1.01658 D36 -1.13721 0.00000 -0.00000 0.00002 0.00001 -1.13719 D37 0.97320 -0.00000 -0.00000 0.00001 0.00001 0.97321 D38 3.09613 -0.00000 -0.00000 0.00001 0.00000 3.09614 D39 -1.07857 -0.00000 -0.00000 -0.00002 -0.00002 -1.07859 D40 1.06860 -0.00000 -0.00000 -0.00002 -0.00003 1.06858 D41 3.12268 -0.00000 -0.00000 -0.00001 -0.00002 3.12267 D42 3.09938 0.00000 -0.00000 -0.00000 -0.00001 3.09938 D43 -1.03663 -0.00000 -0.00000 -0.00001 -0.00001 -1.03664 D44 1.01745 0.00000 -0.00000 -0.00000 -0.00000 1.01745 D45 0.98085 0.00000 -0.00000 -0.00001 -0.00001 0.98084 D46 3.12802 -0.00000 -0.00001 -0.00001 -0.00002 3.12800 D47 -1.10108 0.00000 -0.00001 -0.00001 -0.00001 -1.10109 D48 -0.01636 -0.00000 0.00000 0.00002 0.00002 -0.01634 D49 3.13693 -0.00000 0.00000 -0.00000 0.00000 3.13693 D50 2.06568 -0.00000 0.00000 0.00002 0.00002 2.06570 D51 -1.06422 -0.00000 0.00000 0.00000 0.00000 -1.06421 D52 -2.11262 0.00000 0.00000 0.00002 0.00002 -2.11260 D53 1.04067 0.00000 0.00000 0.00000 0.00000 1.04067 D54 1.02937 0.00000 -0.00001 0.00002 0.00000 1.02937 D55 3.12294 -0.00000 -0.00001 0.00001 -0.00000 3.12293 D56 -1.07474 0.00000 -0.00001 0.00002 0.00001 -1.07473 D57 -1.13006 -0.00000 -0.00002 0.00001 -0.00001 -1.13007 D58 0.96350 -0.00000 -0.00002 0.00000 -0.00001 0.96349 D59 3.04901 0.00000 -0.00001 0.00002 0.00000 3.04902 D60 3.10268 0.00000 -0.00001 0.00001 -0.00000 3.10267 D61 -1.08694 -0.00000 -0.00001 0.00000 -0.00001 -1.08695 D62 0.99857 0.00000 -0.00001 0.00002 0.00001 0.99857 D63 2.32356 0.00000 0.00001 -0.00004 -0.00002 2.32354 D64 -0.84138 0.00000 0.00001 -0.00002 -0.00001 -0.84140 D65 -1.78678 -0.00000 0.00002 -0.00004 -0.00002 -1.78680 D66 1.33146 -0.00000 0.00001 -0.00002 -0.00001 1.33145 D67 0.27114 -0.00000 0.00002 -0.00004 -0.00002 0.27112 D68 -2.89381 0.00000 0.00001 -0.00003 -0.00001 -2.89382 D69 -0.01185 0.00000 0.00000 0.00000 0.00000 -0.01185 D70 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 D71 3.10626 0.00000 0.00001 0.00000 0.00001 3.10627 D72 -0.01858 -0.00000 0.00001 -0.00000 0.00001 -0.01858 D73 2.87252 0.00000 0.00006 0.00002 0.00007 2.87259 D74 -0.27247 0.00000 0.00006 0.00001 0.00007 -0.27240 D75 -0.28671 0.00000 0.00006 0.00002 0.00008 -0.28664 D76 2.85148 0.00000 0.00006 0.00002 0.00007 2.85156 D77 3.12719 -0.00000 0.00000 -0.00001 -0.00001 3.12718 D78 -0.03184 -0.00000 0.00000 -0.00001 -0.00000 -0.03184 D79 -0.01106 -0.00000 0.00000 -0.00000 -0.00000 -0.01106 D80 3.11310 -0.00000 0.00000 -0.00000 0.00000 3.11310 D81 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12903 D82 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D83 0.00925 0.00000 -0.00000 0.00000 0.00000 0.00925 D84 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D85 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D86 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D87 -3.11901 -0.00000 -0.00000 0.00000 -0.00000 -3.11901 D88 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D89 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00885 0.00000 -0.00000 0.00000 0.00000 0.00885 D92 -3.13026 -0.00000 -0.00000 0.00000 -0.00000 -3.13026 D93 3.14004 -0.00000 -0.00000 -0.00001 -0.00001 3.14003 D94 0.00022 -0.00000 -0.00000 -0.00001 -0.00001 0.00021 D95 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D97 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D98 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D99 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D100 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D101 -3.13232 -0.00000 -0.00000 -0.00001 -0.00001 -3.13233 D102 0.00802 -0.00000 -0.00000 -0.00002 -0.00002 0.00800 D103 -0.00168 0.00000 -0.00000 0.00001 0.00001 -0.00167 D104 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D105 -0.00862 0.00000 -0.00000 0.00002 0.00001 -0.00860 D106 3.13257 -0.00000 -0.00000 0.00000 0.00000 3.13257 D107 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D108 0.00227 -0.00000 -0.00000 -0.00002 -0.00002 0.00225 D109 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D110 0.00040 0.00000 0.00000 0.00000 0.00001 0.00040 D111 0.00168 0.00000 0.00000 0.00001 0.00001 0.00169 D112 -3.13993 0.00000 0.00000 0.00002 0.00002 -3.13991 D113 -3.14117 -0.00000 -0.00000 -0.00001 -0.00001 -3.14118 D114 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D115 0.00044 -0.00000 -0.00000 -0.00001 -0.00001 0.00043 D116 3.14123 -0.00000 -0.00000 -0.00001 -0.00001 3.14122 D117 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D118 -3.14081 0.00000 0.00000 0.00000 0.00001 -3.14081 D119 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D122 -0.00149 0.00000 0.00000 0.00001 0.00001 -0.00148 D123 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D124 3.13941 0.00000 -0.00000 0.00001 0.00001 3.13942 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.108974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7513 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7259 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3686 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3575 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4146 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3506 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4542 -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) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3021 -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) 1.0896 -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) 1.4043 -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) 1.083 -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) 1.3986 -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) 89.3093 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.6037 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2116 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9584 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8299 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7581 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7026 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7652 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8395 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7577 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4015 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4879 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.185 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3253 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8574 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.0524 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3622 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2982 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.422 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8262 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3097 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.819 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.94 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2589 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6726 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2228 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9061 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6373 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6538 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4788 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7926 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8032 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0367 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7406 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4693 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5826 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1305 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3904 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2265 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.3711 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6342 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.461 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8914 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8968 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7291 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3673 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2286 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1826 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5885 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9675 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2386 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7865 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.924 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2414 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8325 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1111 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2503 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6385 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9749 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8265 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1986 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9037 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4054 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6897 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2948 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1508 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5513 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9544 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7077 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3378 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4167 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6857 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.8976 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.8566 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.5917 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5517 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1864 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3762 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4374 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3641 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0823 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5536 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9256 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1162 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0595 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7372 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4127 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3722 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.1463 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.9422 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.282 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1733 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.9407 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1297 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.413 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.9976 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4597 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.2646 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.3188 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.9523 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.8756 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.541 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.9075 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1673 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7696 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0935 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6884 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0255 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4994 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3126 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0794 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6489 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7588 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2159 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.1335 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.2317 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6925 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3899 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.245 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.1571 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.7605 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.3954 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.7975 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.2265 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.9165 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.5815 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3945 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.2956 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.1986 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.2226 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.0874 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9374 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.733 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3545 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9751 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0444 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.626 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9786 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.931 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.578 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7479 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2045 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.6955 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.7704 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.2772 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2138 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1303 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2077 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3749 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2871 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.535 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.803 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6788 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7189 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9755 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0646 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.5831 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6114 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.4275 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.378 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1748 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8242 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6337 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3673 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2807 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.315 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5299 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8744 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3092 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.787 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7061 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7718 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9869 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1296 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5069 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3504 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9112 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0123 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2316 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8695 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1034 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.698 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7951 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2005 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4688 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4594 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0962 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.832 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4939 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4831 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8468 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1302 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.976 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0228 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0962 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.905 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9757 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.022 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0255 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9792 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0042 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9553 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.949 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0914 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8921 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0854 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1475 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939287 8.046242 6.739009 2 9 0 -2.011783 10.800174 2.734495 3 9 0 2.403704 9.318534 -0.076608 4 8 0 1.115197 8.456086 4.464518 5 7 0 1.106612 11.278621 5.074978 6 7 0 2.086851 11.094329 5.999466 7 7 0 2.657779 12.746944 4.565421 8 7 0 -0.477125 7.368682 6.511545 9 7 0 3.723751 4.061498 11.976373 10 6 0 2.990310 11.993247 5.650024 11 6 0 1.470446 12.270099 4.233055 12 6 0 -0.102607 10.471138 5.095723 13 6 0 -0.040369 9.215961 4.167236 14 6 0 -1.337525 8.349272 4.391066 15 6 0 -1.382745 7.116996 3.464716 16 6 0 -1.448244 7.906683 5.831108 17 6 0 -2.155307 7.325567 8.097186 18 6 0 -0.847943 7.036421 7.803002 19 6 0 2.956613 4.567252 11.274558 20 6 0 0.133583 6.411661 8.707261 21 6 0 -0.087670 6.352155 10.092781 22 6 0 0.831290 5.748174 10.936458 23 6 0 2.006038 5.190853 10.408110 24 6 0 2.242541 5.252123 9.027453 25 6 0 1.315103 5.857152 8.191454 26 6 0 0.076738 9.645958 2.700574 27 6 0 1.198367 9.285125 1.946944 28 6 0 1.302017 9.686650 0.625924 29 6 0 0.332608 10.445608 -0.007691 30 6 0 -0.789789 10.813946 0.729116 31 6 0 -0.891881 10.412296 2.050089 32 1 0 3.913250 12.113292 6.196622 33 1 0 0.851644 12.608340 3.416779 34 1 0 0.962711 8.009010 5.316771 35 1 0 -2.199388 8.980651 4.169076 36 1 0 -2.700222 7.142809 9.009209 37 1 0 -0.977692 6.794938 10.522464 38 1 0 0.650453 5.711962 12.003382 39 1 0 3.148880 4.824994 8.616814 40 1 0 1.499918 5.897503 7.126455 41 1 0 1.980847 8.694403 2.400722 42 1 0 0.452125 10.739211 -1.042401 43 1 0 -1.582619 11.406237 0.290316 44 1 0 -0.947773 11.102573 4.823461 45 1 0 -0.231977 10.149291 6.127567 46 1 0 -0.514333 6.477560 3.627980 47 1 0 -2.284173 6.533287 3.662315 48 1 0 -1.398284 7.421502 2.417084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947782 0.000000 3 F 8.753224 5.440045 0.000000 4 O 4.666919 4.273843 4.798530 0.000000 5 N 5.439354 3.928252 5.662440 2.887808 0.000000 6 N 5.924511 5.248368 6.338180 3.203202 1.359967 7 N 7.625499 5.380243 5.776417 4.560834 2.195846 8 N 2.563800 5.328829 7.450159 2.812163 4.456408 9 N 9.365054 12.795250 13.215647 9.085424 10.323058 10 C 7.205891 5.911401 6.347638 4.175282 2.095158 11 C 6.600494 4.065990 5.306214 3.837508 1.350644 12 C 4.077654 3.054279 5.862005 2.437602 1.454191 13 C 4.047961 2.906708 4.898390 1.414609 2.528661 14 C 2.858375 3.034102 5.907316 2.456146 3.875903 15 C 3.742635 3.807192 5.632490 3.005409 5.109693 16 C 1.751277 4.275381 7.192493 2.956459 4.297556 17 C 1.725874 6.391553 9.569086 5.017026 5.949831 18 C 2.554514 6.419511 8.824370 4.124906 5.409127 19 C 8.211956 11.681908 12.317848 8.055464 9.322004 20 C 3.998550 7.715930 9.526790 4.810833 6.150412 21 C 4.716931 8.810872 10.882226 6.127868 7.132652 22 C 6.092367 10.043802 11.683646 7.021353 8.063410 23 C 6.787620 10.319483 11.274981 6.839710 8.143229 24 C 6.316282 9.406459 9.972242 5.688292 7.295962 25 C 5.000155 8.079607 9.029235 4.548019 6.256853 26 C 5.288144 2.386480 3.637955 2.367634 3.060069 27 C 6.451271 3.636024 2.355572 2.651867 3.710396 28 C 7.619017 4.082558 1.357489 4.035343 4.729338 29 C 7.872752 3.625116 2.358916 4.956944 5.208312 30 C 6.956963 2.348404 3.617161 4.810582 4.764323 31 C 5.637026 1.368591 4.071859 3.699269 3.727526 32 H 7.987011 6.986889 7.031559 4.919801 3.135599 33 H 6.798611 3.454589 5.043359 4.290504 2.140744 34 H 4.153280 4.827666 5.734096 0.974405 3.281695 35 H 2.832865 2.324626 6.271241 3.368817 4.126859 36 H 2.455026 7.295363 10.645935 6.077528 6.861130 37 H 4.441638 8.818375 11.408011 6.621051 7.356822 38 H 6.785920 10.903654 12.728214 8.036211 8.899357 39 H 7.139213 9.845653 9.814417 5.878967 7.639682 40 H 4.947094 7.460399 8.025236 3.712179 5.772320 41 H 6.591553 4.526231 2.589501 2.250643 3.820224 42 H 8.905285 4.509934 2.599950 5.998206 6.175892 43 H 7.397010 2.554507 4.514855 5.779755 5.490105 44 H 4.120268 2.363756 6.198861 3.374697 2.077198 45 H 3.482270 3.886425 6.791816 2.729021 2.043319 46 H 4.244959 4.661080 5.505456 2.696244 5.269863 47 H 3.490595 4.375086 6.611607 3.987029 6.000936 48 H 4.630770 3.448559 4.926697 3.402931 5.311899 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.551555 6.522325 0.000000 9 N 9.373557 11.467147 7.645206 0.000000 10 C 1.321515 1.361983 5.843965 10.172182 0.000000 11 C 2.209660 1.321972 5.745297 11.507280 2.096290 12 C 2.449254 3.616662 3.430750 10.152233 3.491447 13 C 3.377928 4.461658 3.016452 10.085619 4.370011 14 C 4.674253 5.944104 2.489634 10.076627 5.796006 15 C 5.855103 7.016673 3.188520 10.385599 6.904854 16 C 4.763017 6.472211 1.302118 8.905013 6.036022 17 C 6.049786 8.064148 2.309202 7.763090 7.365678 18 C 5.322817 7.441914 1.384112 6.867866 6.628546 19 C 8.437169 10.583439 6.505756 1.156214 9.315682 20 C 5.751069 7.978861 2.471846 5.394411 6.975794 21 C 6.631138 8.887212 3.743028 4.829281 7.812425 22 C 7.384558 9.638929 4.890588 3.506085 8.462192 23 C 7.368426 9.573729 5.108058 2.585620 8.359470 24 C 6.582121 8.732382 4.266872 3.508233 7.576869 25 C 5.729610 7.900641 2.884250 4.832346 6.849588 26 C 4.125654 4.444721 4.473953 11.424857 4.764234 27 C 4.526097 4.579356 5.226433 11.586772 4.925219 28 C 5.610034 5.169442 6.571062 12.897280 5.780337 29 C 6.291593 5.622804 7.254211 13.995517 6.439588 30 C 6.010845 5.508126 6.738255 13.873298 6.316267 31 C 4.993555 4.937365 5.416659 12.655742 5.525427 32 H 2.100688 2.153727 6.471932 9.913265 1.079351 33 H 3.238554 2.144928 6.228741 12.432383 3.152715 34 H 3.353947 5.087809 1.977532 8.219276 4.482897 35 H 5.117598 6.159069 3.324424 10.965196 6.180769 36 H 6.898489 8.936541 3.351345 7.717899 8.197136 37 H 6.952245 9.172207 4.082551 5.629308 8.155252 38 H 8.190246 10.432813 5.846061 3.488542 9.235510 39 H 6.876262 8.911355 4.904122 3.492856 7.759564 40 H 5.349916 7.403674 2.539918 5.642521 6.446644 41 H 4.326874 4.644055 4.969710 10.779360 4.739130 42 H 7.237840 6.351659 8.323825 14.992794 7.266604 43 H 6.793872 6.168874 7.498510 14.787383 7.069847 44 H 3.254535 3.971215 4.124691 11.070863 4.121287 45 H 2.507284 4.187934 2.817680 9.322958 3.743175 46 H 5.805572 7.088460 3.018349 9.669249 6.840613 47 H 6.735817 7.990496 3.475833 10.551230 7.847440 48 H 6.202361 7.030458 4.197134 11.353628 7.114247 11 12 13 14 15 11 C 0.000000 12 C 2.540660 0.000000 13 C 3.408027 1.562508 0.000000 14 C 4.825200 2.554188 1.576028 0.000000 15 C 5.940161 3.943248 2.588660 1.542295 0.000000 16 C 5.487433 2.987969 2.542596 1.510584 2.495538 17 C 7.247481 4.808011 4.846758 3.930911 4.701078 18 C 6.746171 4.436458 4.315248 3.688438 4.371868 19 C 10.541599 9.077042 9.005911 8.951300 9.291117 20 C 7.491797 5.438598 5.339119 4.954597 5.502820 21 C 8.472672 6.475866 6.581468 6.169293 6.796576 22 C 9.374414 7.569196 7.655567 7.369642 7.912177 23 C 9.409244 7.781339 7.703102 7.573628 7.962700 24 C 8.534305 6.942358 6.674234 6.626107 6.896701 25 C 7.537834 5.734310 5.414170 5.262134 5.586380 26 C 3.343207 2.539651 1.532876 2.557206 3.018220 27 C 3.769668 3.607488 2.543412 3.644215 3.696830 28 C 4.440042 4.750526 3.816338 4.788743 4.676517 29 C 4.754720 5.122001 4.368198 5.151023 5.106829 30 C 4.416631 4.433621 3.864693 4.447978 4.637083 31 C 3.714480 3.146793 2.576548 3.151958 3.619547 32 H 3.138069 4.476132 5.305096 6.708094 7.776493 33 H 1.078716 2.880465 3.587075 4.886855 5.928714 34 H 4.425959 2.691809 1.945336 2.502757 3.118807 35 H 4.928716 2.734359 2.171806 1.091204 2.153192 36 H 8.154461 5.756801 5.900635 4.963844 5.698931 37 H 8.690652 6.612846 6.865046 6.335572 7.076694 38 H 10.200957 8.422149 8.611645 8.297880 8.889141 39 H 8.801367 7.406023 7.017880 7.099670 7.234156 40 H 6.998758 5.254531 4.705490 4.641618 4.817183 41 H 4.050130 3.841952 2.734576 3.884865 3.864459 42 H 5.586683 6.168967 5.450060 6.199776 6.066407 43 H 5.060895 5.114371 4.712362 5.120670 5.339883 44 H 2.749451 1.089561 2.193928 2.814167 4.233227 45 H 3.314400 1.088588 2.179614 2.734545 4.196409 46 H 6.152964 4.274629 2.830950 2.182488 1.090722 47 H 6.879965 4.724464 3.533602 2.173711 1.091940 48 H 5.919143 4.260770 2.850798 2.181984 1.091099 16 17 18 19 20 16 C 0.000000 17 C 2.443919 0.000000 18 C 2.237428 1.370894 0.000000 19 C 7.757945 6.620855 5.711667 0.000000 20 C 3.606871 2.538982 1.473568 4.238202 0.000000 21 C 4.735988 3.033983 2.507853 3.721577 1.404336 22 C 5.993332 4.412413 3.781263 2.454769 2.428236 23 C 6.344820 5.216720 4.282279 1.429407 2.808798 24 C 5.557446 4.950316 3.772809 2.455286 2.427912 25 C 4.172278 3.769466 2.494061 3.723429 1.403399 26 C 3.892415 6.284080 5.805126 10.373049 6.822331 27 C 4.898100 7.274096 6.598292 10.599724 7.422428 28 C 6.150298 8.564319 7.947106 11.930605 8.797659 29 C 6.611290 9.034014 8.603672 12.989597 9.605349 30 C 5.908981 8.265705 8.019534 12.816515 9.158795 31 C 4.569874 6.905905 6.670418 11.578700 7.834194 32 H 6.824572 7.960015 7.143111 9.145672 7.286823 33 H 5.764030 7.671743 7.292038 11.438299 8.179464 34 H 2.467330 4.233183 3.225793 7.163559 3.838541 35 H 2.116595 4.262779 4.337263 9.826002 5.712931 36 H 3.500183 1.078017 2.212960 6.615518 2.942142 37 H 4.844194 2.747785 2.733244 4.583338 2.162590 38 H 6.878829 5.072906 4.652158 2.675803 3.408981 39 H 6.196008 5.887043 4.639751 2.677126 3.408476 40 H 3.795575 4.042568 2.695794 4.593287 2.151785 41 H 4.913931 7.171553 6.319460 9.835164 6.956704 42 H 7.673314 10.098699 9.676879 14.002608 10.671695 43 H 6.554793 8.827630 8.722127 13.712400 9.936604 44 H 3.388146 5.142099 5.041946 9.978542 6.185296 45 H 2.568362 3.943604 3.588377 8.235155 4.556131 46 H 2.787178 4.835878 4.225451 8.612021 5.120863 47 H 2.699751 4.506927 4.411484 9.448670 5.595696 48 H 3.448689 5.731129 5.427640 10.274567 6.552306 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 2.414884 1.403492 0.000000 24 C 2.788347 2.425283 1.402106 0.000000 25 C 2.414093 2.789444 2.415555 1.387478 0.000000 26 C 8.094499 9.142858 9.109131 8.001618 6.785158 27 C 8.752763 9.667271 9.434337 8.215169 7.124502 28 C 10.132694 11.047184 10.788837 9.546481 8.479533 29 C 10.906536 11.920107 11.785658 10.594997 9.446968 30 C 10.396094 11.509985 11.537709 10.439889 9.202547 31 C 9.045242 10.182873 10.272191 9.226895 7.958422 32 H 8.023598 8.513475 8.324317 7.607924 7.061799 33 H 9.197346 10.178794 10.258189 9.355649 8.281959 34 H 5.163211 6.058839 5.912045 4.796619 3.608113 35 H 6.816056 8.088965 8.424590 7.565479 6.187683 36 H 2.936782 4.258036 5.283553 5.292063 4.294703 37 H 1.082969 2.130615 3.389514 3.871076 3.401464 38 H 2.145942 1.082747 2.157327 3.406223 3.872162 39 H 3.871170 3.406499 2.156080 1.082827 2.146862 40 H 3.395031 3.871109 3.394815 2.140513 1.081669 41 H 8.302570 9.102776 8.740352 7.472037 6.482730 42 H 11.980398 12.982576 12.818468 11.606708 10.480616 43 H 11.129553 12.295567 12.404806 11.350882 10.080532 44 H 7.146466 8.318856 8.652267 7.879049 6.631623 45 H 5.491993 6.604983 6.922273 6.206032 5.007548 46 H 6.480079 7.467031 7.346975 6.185172 4.955506 47 H 6.797671 7.952085 8.106404 7.135630 5.824521 48 H 7.859869 8.963858 8.967814 7.852311 6.569095 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409800 1.384580 0.000000 29 C 2.835420 2.432459 1.384644 0.000000 30 C 2.449839 2.788039 2.378466 1.392240 0.000000 31 C 1.395933 2.377033 2.714405 2.394773 1.384454 32 H 5.747079 5.781772 6.613608 7.354976 7.328063 33 H 3.144699 3.650259 4.065462 4.083357 3.624595 34 H 3.210769 3.611057 4.993361 5.889307 5.655572 35 H 2.789245 4.071279 5.031124 5.099264 4.145029 36 H 7.333223 8.346503 9.631642 10.070305 9.256724 37 H 8.391788 9.191072 10.559384 11.221784 10.587606 38 H 10.116705 10.686423 12.069351 12.914113 12.458475 39 H 8.226885 8.257386 9.534197 10.672618 10.658163 40 H 5.972000 6.196310 7.526866 8.540721 8.386902 41 H 2.149650 1.080344 2.143659 3.403508 3.868224 42 H 3.917394 3.406967 2.147908 1.082179 2.164766 43 H 3.414878 3.870067 3.375017 2.163264 1.082559 44 H 2.770921 4.022857 4.968472 5.040933 4.107545 45 H 3.477489 4.502252 5.730205 6.168302 5.467741 46 H 3.353833 3.693459 4.754968 5.448010 5.223364 47 H 4.023378 4.758486 5.658986 5.968479 5.400081 48 H 2.684076 3.230591 3.953578 4.245084 3.837731 31 32 33 34 35 31 C 0.000000 32 H 6.570876 0.000000 33 H 3.119348 4.164857 0.000000 34 H 4.459429 5.130785 4.977564 0.000000 35 H 2.872158 7.161615 4.799466 3.501451 0.000000 36 H 7.898671 8.738099 8.588542 5.272711 5.201479 37 H 9.212697 8.421349 9.361243 5.686684 6.829013 38 H 11.114854 9.238037 11.015001 7.077055 8.954455 39 H 9.521952 7.717569 9.638367 5.080116 8.102828 40 H 7.202330 6.732369 7.695277 2.832316 5.651262 41 H 3.365511 5.461853 4.198377 3.163812 4.547898 42 H 3.387731 8.140697 4.851551 6.939291 6.105944 43 H 2.135846 8.098701 4.140708 6.579142 4.616130 44 H 2.858531 5.151376 2.735688 3.669255 2.548983 45 H 4.138898 4.587481 3.817005 2.581757 3.011994 46 H 4.256105 7.613336 6.284661 2.716434 3.065561 47 H 4.425433 8.715918 6.841045 3.931569 2.500717 48 H 3.055483 8.031824 5.741503 3.785188 2.478344 36 37 38 39 40 36 H 0.000000 37 H 2.319066 0.000000 38 H 4.715868 2.452918 0.000000 39 H 6.303827 4.953864 4.300895 0.000000 40 H 4.768305 4.298467 4.953830 2.467897 0.000000 41 H 8.245723 8.850063 10.142780 7.414609 5.512395 42 H 11.131320 12.302348 13.982311 11.642632 9.553545 43 H 9.769594 11.239523 13.213905 11.620259 9.304891 44 H 6.022566 7.143896 9.119444 8.401195 6.195783 45 H 4.840974 5.578790 7.415778 6.780463 4.698398 46 H 5.846221 6.917322 8.490597 6.406135 4.078358 47 H 5.397582 6.988347 8.880315 7.548734 5.169510 48 H 6.725238 8.140434 9.950727 8.115122 5.735881 41 42 43 44 45 41 H 0.000000 42 H 4.286412 0.000000 43 H 4.950368 2.522150 0.000000 44 H 4.499529 6.041530 4.587445 0.000000 45 H 4.571942 7.226648 6.121899 1.766862 0.000000 46 H 3.556188 6.395949 6.047569 4.796644 4.450760 47 H 4.944940 6.878334 5.967260 4.900265 4.833679 48 H 3.610965 5.138019 4.520535 4.420848 4.750662 46 47 48 46 H 0.000000 47 H 1.771050 0.000000 48 H 1.771628 1.767576 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): 0.2263402 0.0706567 0.0648498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91198 -24.71410 -24.70223 -19.13631 -14.41087 Alpha occ. eigenvalues -- -14.34679 -14.34579 -14.32542 -14.31387 -10.28287 Alpha occ. eigenvalues -- -10.27744 -10.27696 -10.27089 -10.24604 -10.24334 Alpha occ. eigenvalues -- -10.23647 -10.23305 -10.23009 -10.22432 -10.22395 Alpha occ. eigenvalues -- -10.22225 -10.22191 -10.22028 -10.21144 -10.21031 Alpha occ. eigenvalues -- -10.20905 -10.20669 -10.20579 -10.20216 -10.20213 Alpha occ. eigenvalues -- -10.18105 -7.99819 -5.96083 -5.95714 -5.95453 Alpha occ. eigenvalues -- -1.25052 -1.24031 -1.09084 -1.05311 -1.00086 Alpha occ. eigenvalues -- -0.92742 -0.91700 -0.89763 -0.89525 -0.85762 Alpha occ. eigenvalues -- -0.84159 -0.83101 -0.81670 -0.79511 -0.78214 Alpha occ. eigenvalues -- -0.77577 -0.75711 -0.74858 -0.69149 -0.67803 Alpha occ. eigenvalues -- -0.66308 -0.65251 -0.64474 -0.63699 -0.62408 Alpha occ. eigenvalues -- -0.61068 -0.60834 -0.57910 -0.57739 -0.56379 Alpha occ. eigenvalues -- -0.55496 -0.55274 -0.53942 -0.53354 -0.51479 Alpha occ. eigenvalues -- -0.50656 -0.49920 -0.49737 -0.48907 -0.48267 Alpha occ. eigenvalues -- -0.47761 -0.47658 -0.46733 -0.46025 -0.45930 Alpha occ. eigenvalues -- -0.45315 -0.45175 -0.44613 -0.44529 -0.43988 Alpha occ. eigenvalues -- -0.43209 -0.42499 -0.41885 -0.41764 -0.40618 Alpha occ. eigenvalues -- -0.40174 -0.39649 -0.39358 -0.38765 -0.38232 Alpha occ. eigenvalues -- -0.37829 -0.37764 -0.36997 -0.36743 -0.35883 Alpha occ. eigenvalues -- -0.34986 -0.34252 -0.31882 -0.31622 -0.30533 Alpha occ. eigenvalues -- -0.30379 -0.30044 -0.29150 -0.28810 -0.28450 Alpha occ. eigenvalues -- -0.27457 -0.26512 -0.25059 Alpha virt. eigenvalues -- -0.08436 -0.05755 -0.04668 -0.03872 -0.02864 Alpha virt. eigenvalues -- -0.02214 -0.01822 -0.01141 -0.00421 0.00006 Alpha virt. eigenvalues -- 0.00261 0.00549 0.00829 0.01154 0.01584 Alpha virt. eigenvalues -- 0.01660 0.02114 0.02220 0.02384 0.02661 Alpha virt. eigenvalues -- 0.02835 0.03200 0.03901 0.04029 0.04266 Alpha virt. eigenvalues -- 0.04838 0.05018 0.05143 0.05448 0.05802 Alpha virt. eigenvalues -- 0.06140 0.06434 0.06894 0.07143 0.07325 Alpha virt. eigenvalues -- 0.07528 0.07852 0.07905 0.08205 0.08510 Alpha virt. eigenvalues -- 0.08659 0.08879 0.09451 0.09636 0.09729 Alpha virt. eigenvalues -- 0.09958 0.10161 0.10329 0.10425 0.10630 Alpha virt. eigenvalues -- 0.10919 0.11288 0.11484 0.11840 0.11971 Alpha virt. eigenvalues -- 0.12265 0.12311 0.12423 0.12538 0.12572 Alpha virt. eigenvalues -- 0.12911 0.13015 0.13103 0.13230 0.13461 Alpha virt. eigenvalues -- 0.13721 0.13904 0.13940 0.14265 0.14562 Alpha virt. eigenvalues -- 0.14679 0.14829 0.15103 0.15350 0.15529 Alpha virt. eigenvalues -- 0.15705 0.15848 0.16104 0.16186 0.16509 Alpha virt. eigenvalues -- 0.16787 0.17002 0.17125 0.17345 0.17676 Alpha virt. eigenvalues -- 0.18091 0.18308 0.18426 0.18506 0.18588 Alpha virt. eigenvalues -- 0.18898 0.19153 0.19554 0.19681 0.20038 Alpha virt. eigenvalues -- 0.20275 0.20405 0.20543 0.20716 0.20932 Alpha virt. eigenvalues -- 0.21543 0.21753 0.21926 0.22064 0.22398 Alpha virt. eigenvalues -- 0.22682 0.22951 0.23044 0.23301 0.23499 Alpha virt. eigenvalues -- 0.24178 0.24266 0.24421 0.24587 0.24633 Alpha virt. eigenvalues -- 0.24928 0.25033 0.25348 0.25534 0.25654 Alpha virt. eigenvalues -- 0.26108 0.26145 0.26285 0.26599 0.26861 Alpha virt. eigenvalues -- 0.26949 0.27020 0.27165 0.27524 0.27718 Alpha virt. eigenvalues -- 0.27757 0.27985 0.28254 0.28656 0.28814 Alpha virt. eigenvalues -- 0.29104 0.29400 0.29600 0.29893 0.30041 Alpha virt. eigenvalues -- 0.30366 0.30523 0.30715 0.30929 0.31187 Alpha virt. eigenvalues -- 0.31375 0.31626 0.31990 0.32120 0.32488 Alpha virt. eigenvalues -- 0.32675 0.32983 0.33392 0.33601 0.34258 Alpha virt. eigenvalues -- 0.34377 0.34621 0.34902 0.35094 0.35477 Alpha virt. eigenvalues -- 0.36045 0.36143 0.36370 0.36610 0.36848 Alpha virt. eigenvalues -- 0.37484 0.37583 0.38243 0.38376 0.38900 Alpha virt. eigenvalues -- 0.38963 0.39702 0.40176 0.40742 0.41092 Alpha virt. eigenvalues -- 0.41196 0.41527 0.42312 0.42545 0.42643 Alpha virt. eigenvalues -- 0.43197 0.44094 0.44332 0.44493 0.45010 Alpha virt. eigenvalues -- 0.45290 0.45757 0.45809 0.47029 0.47283 Alpha virt. eigenvalues -- 0.47986 0.48859 0.49016 0.49696 0.50555 Alpha virt. eigenvalues -- 0.50802 0.51946 0.52116 0.52733 0.53416 Alpha virt. eigenvalues -- 0.53787 0.54192 0.54486 0.54881 0.55324 Alpha virt. eigenvalues -- 0.56659 0.56732 0.57147 0.57593 0.57809 Alpha virt. eigenvalues -- 0.58333 0.58503 0.58877 0.59299 0.59764 Alpha virt. eigenvalues -- 0.59819 0.60627 0.60863 0.61324 0.61732 Alpha virt. eigenvalues -- 0.62175 0.62870 0.62976 0.63119 0.63697 Alpha virt. eigenvalues -- 0.64236 0.64415 0.64891 0.65427 0.65859 Alpha virt. eigenvalues -- 0.66022 0.66252 0.66533 0.66979 0.67817 Alpha virt. eigenvalues -- 0.68363 0.68636 0.69143 0.69659 0.70099 Alpha virt. eigenvalues -- 0.70349 0.70906 0.71461 0.71999 0.72238 Alpha virt. eigenvalues -- 0.72360 0.73043 0.73807 0.74239 0.74581 Alpha virt. eigenvalues -- 0.75096 0.75853 0.75959 0.76501 0.76772 Alpha virt. eigenvalues -- 0.76866 0.77650 0.77750 0.78270 0.78756 Alpha virt. eigenvalues -- 0.79454 0.80190 0.80427 0.80722 0.81452 Alpha virt. eigenvalues -- 0.81922 0.82762 0.83089 0.83497 0.84418 Alpha virt. eigenvalues -- 0.84645 0.84979 0.85797 0.86223 0.87191 Alpha virt. eigenvalues -- 0.87546 0.88104 0.88529 0.88655 0.88978 Alpha virt. eigenvalues -- 0.89258 0.89493 0.90117 0.90382 0.91030 Alpha virt. eigenvalues -- 0.91518 0.91784 0.92700 0.93830 0.93966 Alpha virt. eigenvalues -- 0.94062 0.94961 0.95020 0.95411 0.95786 Alpha virt. eigenvalues -- 0.96028 0.96854 0.97331 0.97607 0.98264 Alpha virt. eigenvalues -- 0.99324 0.99370 0.99492 0.99784 1.00220 Alpha virt. eigenvalues -- 1.01119 1.01942 1.02368 1.02859 1.03480 Alpha virt. eigenvalues -- 1.03928 1.04167 1.04969 1.05200 1.05533 Alpha virt. eigenvalues -- 1.05910 1.06572 1.06788 1.07289 1.07910 Alpha virt. eigenvalues -- 1.08559 1.09217 1.10855 1.11222 1.12558 Alpha virt. eigenvalues -- 1.12654 1.13299 1.13884 1.14727 1.15498 Alpha virt. eigenvalues -- 1.17023 1.17903 1.18539 1.19384 1.21857 Alpha virt. eigenvalues -- 1.22805 1.24295 1.24814 1.26335 1.27097 Alpha virt. eigenvalues -- 1.27707 1.27967 1.28677 1.29097 1.29752 Alpha virt. eigenvalues -- 1.30832 1.31381 1.32411 1.33443 1.33996 Alpha virt. eigenvalues -- 1.34185 1.35989 1.36100 1.38517 1.39920 Alpha virt. eigenvalues -- 1.40880 1.42181 1.42766 1.43659 1.44029 Alpha virt. eigenvalues -- 1.45082 1.45224 1.46131 1.46746 1.47861 Alpha virt. eigenvalues -- 1.48409 1.49164 1.50181 1.50475 1.50804 Alpha virt. eigenvalues -- 1.51036 1.51415 1.51706 1.53044 1.53448 Alpha virt. eigenvalues -- 1.54088 1.54506 1.55094 1.55326 1.56658 Alpha virt. eigenvalues -- 1.56900 1.57200 1.57455 1.59060 1.59736 Alpha virt. eigenvalues -- 1.60187 1.60956 1.61119 1.61942 1.62233 Alpha virt. eigenvalues -- 1.62556 1.63239 1.64385 1.65215 1.66197 Alpha virt. eigenvalues -- 1.66886 1.67261 1.68084 1.68499 1.68871 Alpha virt. eigenvalues -- 1.69145 1.69595 1.70305 1.71118 1.71666 Alpha virt. eigenvalues -- 1.72462 1.72985 1.73471 1.73998 1.74394 Alpha virt. eigenvalues -- 1.75342 1.75424 1.75997 1.76666 1.76972 Alpha virt. eigenvalues -- 1.78176 1.78757 1.79548 1.80827 1.81197 Alpha virt. eigenvalues -- 1.81911 1.83112 1.84571 1.86331 1.87058 Alpha virt. eigenvalues -- 1.88011 1.88246 1.90074 1.90423 1.90770 Alpha virt. eigenvalues -- 1.91101 1.91638 1.92271 1.92645 1.94114 Alpha virt. eigenvalues -- 1.94380 1.95353 1.95614 1.96222 1.96288 Alpha virt. eigenvalues -- 1.97205 1.97798 1.98118 1.99236 2.00066 Alpha virt. eigenvalues -- 2.01074 2.02046 2.04217 2.04666 2.05232 Alpha virt. eigenvalues -- 2.05373 2.07247 2.07463 2.07812 2.08707 Alpha virt. eigenvalues -- 2.09153 2.09318 2.09564 2.10491 2.11491 Alpha virt. eigenvalues -- 2.12217 2.12978 2.13743 2.14074 2.15010 Alpha virt. eigenvalues -- 2.17262 2.17608 2.19940 2.20403 2.21577 Alpha virt. eigenvalues -- 2.22064 2.24738 2.25514 2.26456 2.27046 Alpha virt. eigenvalues -- 2.28375 2.29954 2.30602 2.31235 2.33244 Alpha virt. eigenvalues -- 2.33814 2.34644 2.35234 2.36296 2.37524 Alpha virt. eigenvalues -- 2.39865 2.40674 2.41254 2.42618 2.43805 Alpha virt. eigenvalues -- 2.44777 2.45153 2.45312 2.46144 2.47295 Alpha virt. eigenvalues -- 2.50070 2.52523 2.53531 2.55603 2.56668 Alpha virt. eigenvalues -- 2.58922 2.60171 2.60825 2.61228 2.61594 Alpha virt. eigenvalues -- 2.61993 2.63049 2.63239 2.63481 2.64381 Alpha virt. eigenvalues -- 2.64952 2.66165 2.67155 2.67311 2.68590 Alpha virt. eigenvalues -- 2.69541 2.70028 2.70527 2.70905 2.71975 Alpha virt. eigenvalues -- 2.73221 2.73563 2.74613 2.75377 2.75585 Alpha virt. eigenvalues -- 2.76289 2.76419 2.77195 2.77929 2.78022 Alpha virt. eigenvalues -- 2.79840 2.80106 2.80374 2.81567 2.81781 Alpha virt. eigenvalues -- 2.82444 2.83034 2.83797 2.84928 2.85134 Alpha virt. eigenvalues -- 2.86427 2.88101 2.88638 2.90153 2.90329 Alpha virt. eigenvalues -- 2.90743 2.91953 2.92730 2.93021 2.93895 Alpha virt. eigenvalues -- 2.94811 2.96123 2.96938 2.97409 2.98792 Alpha virt. eigenvalues -- 2.99791 3.00510 3.01282 3.01890 3.05130 Alpha virt. eigenvalues -- 3.06265 3.06479 3.07578 3.07868 3.09020 Alpha virt. eigenvalues -- 3.10260 3.12878 3.13522 3.13891 3.16734 Alpha virt. eigenvalues -- 3.17787 3.18699 3.19497 3.19771 3.20516 Alpha virt. eigenvalues -- 3.22706 3.23890 3.25422 3.26588 3.29719 Alpha virt. eigenvalues -- 3.34265 3.35855 3.37147 3.40423 3.41915 Alpha virt. eigenvalues -- 3.43028 3.46780 3.49231 3.51597 3.53602 Alpha virt. eigenvalues -- 3.54158 3.54848 3.56874 3.58440 3.60834 Alpha virt. eigenvalues -- 3.65725 3.68103 3.68436 3.69832 3.74184 Alpha virt. eigenvalues -- 3.77908 3.78633 3.79816 3.80426 3.82023 Alpha virt. eigenvalues -- 3.82373 3.84318 3.85518 3.88020 3.90619 Alpha virt. eigenvalues -- 3.91405 3.94642 3.95147 3.97118 3.97598 Alpha virt. eigenvalues -- 3.97791 3.98443 4.00495 4.01319 4.03150 Alpha virt. eigenvalues -- 4.05017 4.05903 4.07177 4.08664 4.12472 Alpha virt. eigenvalues -- 4.12797 4.14634 4.16762 4.19078 4.19752 Alpha virt. eigenvalues -- 4.23007 4.24863 4.35726 4.46103 4.48360 Alpha virt. eigenvalues -- 4.59383 4.61418 4.65268 4.81070 4.81988 Alpha virt. eigenvalues -- 4.84059 4.85913 4.88036 5.06565 5.09868 Alpha virt. eigenvalues -- 5.21410 5.44007 5.52464 5.72972 6.34112 Alpha virt. eigenvalues -- 6.38286 6.44790 6.51514 6.70747 6.80253 Alpha virt. eigenvalues -- 8.03454 17.29731 17.48086 17.53045 23.55523 Alpha virt. eigenvalues -- 23.58540 23.74871 23.76133 23.84633 23.85134 Alpha virt. eigenvalues -- 23.87880 23.90098 23.91975 23.93328 23.93903 Alpha virt. eigenvalues -- 23.94964 23.99065 24.00499 24.00654 24.04523 Alpha virt. eigenvalues -- 24.07758 24.07931 24.08906 24.15522 24.16672 Alpha virt. eigenvalues -- 24.45368 35.48723 35.54237 35.63739 35.68833 Alpha virt. eigenvalues -- 35.88559 50.01664 66.80089 66.82966 189.21707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.153944 0.000808 0.000008 -0.030596 -0.025596 0.013012 2 F 0.000808 8.999838 0.000140 -0.001046 -0.004018 0.000379 3 F 0.000008 0.000140 9.138109 0.000559 0.000534 0.000091 4 O -0.030596 -0.001046 0.000559 7.871039 0.007225 0.014104 5 N -0.025596 -0.004018 0.000534 0.007225 7.346855 0.110924 6 N 0.013012 0.000379 0.000091 0.014104 0.110924 6.970551 7 N -0.001208 -0.000386 0.000337 -0.003765 0.056429 -0.037157 8 N -0.132226 -0.000365 -0.000025 0.072487 0.000421 -0.010083 9 N 0.000049 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004768 -0.002012 0.000511 -0.000054 -0.093754 0.205377 11 C 0.014426 0.009177 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0.072243 -0.215293 0.197369 0.354247 0.090304 28 C -0.005457 -0.008714 0.622297 0.161724 0.084564 -0.026740 29 C 0.006313 0.058640 -0.255196 0.023031 0.052415 0.042538 30 C -0.029403 -0.067446 0.041724 -0.007204 -0.043040 -0.093696 31 C 0.082674 0.537659 -0.004221 -0.122930 0.016903 0.120703 32 H 0.000221 -0.000037 -0.000011 0.000089 0.008209 -0.073628 33 H 0.003488 -0.005667 -0.000725 0.000583 -0.105472 -0.010728 34 H 0.038747 -0.001304 0.000930 0.110360 -0.024900 0.049721 35 H -0.036852 -0.010168 0.000161 0.033384 0.000293 -0.005680 36 H -0.181241 0.000004 0.000000 -0.000355 -0.000329 0.000079 37 H 0.040987 -0.000002 0.000000 -0.000137 -0.000115 0.000106 38 H -0.001597 0.000000 0.000000 0.000037 0.000023 0.000009 39 H -0.000154 -0.000000 -0.000000 0.000185 0.000159 0.000128 40 H 0.001807 0.000050 0.000006 0.002686 -0.000914 -0.003087 41 H -0.001383 0.000751 -0.027400 0.009485 0.003670 -0.011417 42 H -0.000018 0.001306 -0.024078 -0.000091 0.000241 0.000341 43 H 0.000162 -0.016141 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0.008515 -0.877782 14.553061 -1.599374 -2.838278 2.745024 28 C -0.002443 -3.119640 -1.599374 13.438396 -2.069322 2.826664 29 C -0.000701 -0.037984 -2.838278 -2.069322 12.253660 -4.347363 30 C -0.000718 -2.663064 2.745024 2.826664 -4.347363 19.386246 31 C 0.005738 -0.363610 -1.142550 -5.864931 4.653687 -11.987479 32 H 0.000212 0.001322 0.000671 0.001114 -0.000659 0.000167 33 H 0.000723 -0.048777 -0.027965 -0.009595 0.010944 0.014462 34 H 0.065850 0.372161 -0.127721 -0.130504 0.059655 -0.057672 35 H -0.024614 -0.390924 0.032262 0.015605 0.019122 0.131886 36 H -0.051250 0.002196 -0.000640 -0.000089 0.000011 0.000074 37 H 0.015465 0.000426 0.000100 -0.000017 0.000002 0.000003 38 H 0.021645 -0.000063 0.000008 0.000002 -0.000000 0.000001 39 H -0.002851 -0.000894 0.000105 -0.000001 -0.000013 0.000018 40 H 0.369428 -0.007756 0.004835 0.005419 -0.000434 0.000337 41 H 0.001022 -0.019415 0.575284 -0.202918 -0.232155 0.149779 42 H -0.000032 0.099560 -0.117943 -0.223922 0.603977 -0.160699 43 H 0.000082 0.005062 0.089228 0.099850 -0.215035 0.794013 44 H 0.001877 0.042062 0.001498 -0.014943 0.035378 -0.066183 45 H -0.039035 -0.149451 -0.015779 0.026474 -0.018985 0.024160 46 H 0.006596 -0.064205 0.023703 0.001088 0.004462 -0.011289 47 H -0.003274 0.046557 0.000924 0.008025 -0.001621 -0.004434 48 H -0.004115 0.035764 0.013489 -0.030956 0.003479 0.053728 31 32 33 34 35 36 1 S 0.082674 0.000221 0.003488 0.038747 -0.036852 -0.181241 2 F 0.537659 -0.000037 -0.005667 -0.001304 -0.010168 0.000004 3 F -0.004221 -0.000011 -0.000725 0.000930 0.000161 0.000000 4 O -0.122930 0.000089 0.000583 0.110360 0.033384 -0.000355 5 N 0.016903 0.008209 -0.105472 -0.024900 0.000293 -0.000329 6 N 0.120703 -0.073628 -0.010728 0.049721 -0.005680 0.000079 7 N -0.043483 -0.074884 -0.073479 -0.002488 0.000618 0.000021 8 N -0.108295 -0.000420 0.000984 0.004593 0.023371 0.019582 9 N 0.000000 0.000000 0.000000 0.000016 0.000001 -0.000045 10 C -0.093927 0.443922 0.038467 -0.016541 -0.002102 0.000004 11 C 0.099654 0.018594 0.464650 0.032197 0.001495 -0.000582 12 C -0.597990 -0.008081 0.040552 -0.078234 0.107609 -0.008882 13 C -7.740989 0.010965 -0.033843 -0.260137 -0.302331 -0.004844 14 C -0.954201 0.000462 0.033533 -0.253419 0.422382 -0.016821 15 C -0.491532 0.000467 -0.013212 -0.169549 -0.278480 0.008190 16 C 1.587292 -0.001242 0.011683 -0.002366 -0.054445 0.080737 17 C -0.030559 -0.000367 -0.003873 -0.102573 -0.092535 0.616937 18 C 0.209703 0.000500 0.007258 0.082200 0.314476 -0.222784 19 C -0.000095 0.000027 -0.000010 -0.002743 -0.000401 0.006949 20 C -0.026878 -0.000166 0.000181 0.001003 0.020369 -0.067801 21 C 0.000834 -0.000173 -0.000056 0.006387 0.012598 0.026890 22 C -0.001831 0.000019 -0.000036 -0.004914 -0.000192 0.007041 23 C 0.000254 -0.000031 -0.000018 0.028614 -0.001752 0.009416 24 C -0.003837 0.000088 0.000044 -0.020812 -0.010927 0.016074 25 C 0.005738 0.000212 0.000723 0.065850 -0.024614 -0.051250 26 C -0.363610 0.001322 -0.048777 0.372161 -0.390924 0.002196 27 C -1.142550 0.000671 -0.027965 -0.127721 0.032262 -0.000640 28 C -5.864931 0.001114 -0.009595 -0.130504 0.015605 -0.000089 29 C 4.653687 -0.000659 0.010944 0.059655 0.019122 0.000011 30 C -11.987479 0.000167 0.014462 -0.057672 0.131886 0.000074 31 C 29.093228 -0.004506 -0.014491 0.287799 0.064225 0.000592 32 H -0.004506 0.487444 0.000466 -0.002509 -0.000380 -0.000000 33 H -0.014491 0.000466 0.517514 0.003837 0.007338 -0.000070 34 H 0.287799 -0.002509 0.003837 0.828426 0.051306 -0.001370 35 H 0.064225 -0.000380 0.007338 0.051306 0.751619 -0.000568 36 H 0.000592 -0.000000 -0.000070 -0.001370 -0.000568 0.458250 37 H 0.000193 -0.000006 0.000012 0.000963 -0.000053 -0.013059 38 H -0.000014 0.000002 0.000000 -0.000262 0.000021 0.002190 39 H -0.000064 -0.000030 0.000004 0.002092 0.000157 -0.000442 40 H -0.009131 0.000292 -0.000088 -0.073593 -0.006711 0.001733 41 H 0.028394 0.000484 -0.003914 -0.050354 -0.009840 0.000048 42 H 0.107215 -0.000012 -0.000339 0.000720 -0.000773 0.000000 43 H -0.480727 0.000006 0.000389 -0.001022 -0.001567 0.000000 44 H 0.279445 -0.000126 -0.021341 0.004980 -0.034791 0.000730 45 H -0.145229 -0.000785 0.003721 -0.005601 0.031980 0.001875 46 H -0.021428 -0.000082 0.000388 0.028175 0.019590 0.000129 47 H -0.025938 0.000022 -0.000418 -0.013675 -0.045425 0.000033 48 H 0.056251 0.000022 -0.001492 -0.008862 -0.006360 0.000444 37 38 39 40 41 42 1 S 0.040987 -0.001597 -0.000154 0.001807 -0.001383 -0.000018 2 F -0.000002 0.000000 -0.000000 0.000050 0.000751 0.001306 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027400 -0.024078 4 O -0.000137 0.000037 0.000185 0.002686 0.009485 -0.000091 5 N -0.000115 0.000023 0.000159 -0.000914 0.003670 0.000241 6 N 0.000106 0.000009 0.000128 -0.003087 -0.011417 0.000341 7 N -0.000012 -0.000000 0.000001 -0.000041 0.001735 -0.000184 8 N -0.000774 -0.000625 -0.001440 0.014696 -0.005323 -0.000002 9 N 0.000151 -0.000428 0.000611 -0.000638 -0.000000 0.000000 10 C -0.000010 0.000002 -0.000036 0.001430 -0.004243 0.000012 11 C 0.000202 -0.000001 0.000056 -0.001405 -0.006674 0.000620 12 C 0.000459 -0.000184 0.001033 -0.016511 -0.000832 -0.001929 13 C 0.003118 -0.000035 -0.002609 0.075755 0.049951 0.011815 14 C 0.000525 0.000189 0.003064 -0.022912 -0.018221 -0.003194 15 C -0.001632 0.000106 -0.000752 0.029316 0.023655 0.001744 16 C -0.031747 0.001061 -0.001036 0.008469 0.008228 0.002195 17 C -0.087082 0.022788 -0.001568 0.092962 0.004260 0.000035 18 C 0.027743 -0.015885 -0.002739 -0.032528 -0.007451 0.000014 19 C 0.015584 -0.090167 -0.100422 0.045704 0.000071 -0.000000 20 C -0.028963 0.037072 0.068632 -0.128890 -0.003544 0.000011 21 C 0.402501 -0.028759 0.031214 -0.029435 -0.000420 0.000002 22 C 0.037690 0.300241 0.073010 -0.044893 -0.000268 0.000000 23 C -0.014784 -0.001681 -0.010166 -0.102733 -0.000122 -0.000000 24 C -0.037989 0.057331 0.234670 0.150164 0.001495 -0.000007 25 C 0.015465 0.021645 -0.002851 0.369428 0.001022 -0.000032 26 C 0.000426 -0.000063 -0.000894 -0.007756 -0.019415 0.099560 27 C 0.000100 0.000008 0.000105 0.004835 0.575284 -0.117943 28 C -0.000017 0.000002 -0.000001 0.005419 -0.202918 -0.223922 29 C 0.000002 -0.000000 -0.000013 -0.000434 -0.232155 0.603977 30 C 0.000003 0.000001 0.000018 0.000337 0.149779 -0.160699 31 C 0.000193 -0.000014 -0.000064 -0.009131 0.028394 0.107215 32 H -0.000006 0.000002 -0.000030 0.000292 0.000484 -0.000012 33 H 0.000012 0.000000 0.000004 -0.000088 -0.003914 -0.000339 34 H 0.000963 -0.000262 0.002092 -0.073593 -0.050354 0.000720 35 H -0.000053 0.000021 0.000157 -0.006711 -0.009840 -0.000773 36 H -0.013059 0.002190 -0.000442 0.001733 0.000048 0.000000 37 H 0.578564 -0.031148 0.004201 -0.008444 0.000008 -0.000000 38 H -0.031148 0.510325 -0.004753 0.005011 -0.000002 0.000000 39 H 0.004201 -0.004753 0.510838 -0.034435 -0.000095 0.000000 40 H -0.008444 0.005011 -0.034435 0.600763 0.003318 -0.000005 41 H 0.000008 -0.000002 -0.000095 0.003318 0.513720 -0.006647 42 H -0.000000 0.000000 0.000000 -0.000005 -0.006647 0.498358 43 H -0.000000 0.000000 -0.000000 0.000013 0.003978 -0.021243 44 H -0.000012 -0.000018 -0.000020 -0.000113 0.002818 0.000089 45 H -0.001950 0.000145 0.000072 -0.003512 -0.002338 -0.000220 46 H 0.000175 -0.000043 0.000483 -0.009339 -0.008109 -0.000042 47 H -0.000260 0.000027 -0.000135 0.004360 0.002035 0.000179 48 H -0.000049 0.000003 -0.000010 0.000674 0.003705 -0.000621 43 44 45 46 47 48 1 S 0.000162 -0.022597 -0.109059 0.012548 -0.026024 -0.017999 2 F -0.016141 -0.017442 -0.002039 -0.002002 0.002212 -0.002869 3 F 0.001660 0.000003 -0.000116 -0.000024 -0.000120 -0.000452 4 O -0.000311 0.008075 -0.000459 0.006474 0.000534 0.000644 5 N -0.001881 -0.079060 0.040318 -0.003912 0.000696 0.002303 6 N -0.000723 0.000903 -0.011330 0.001763 -0.000359 -0.001055 7 N -0.000030 0.002602 0.008772 -0.000016 0.000056 0.000244 8 N -0.000095 -0.004038 0.016159 0.019952 -0.009856 0.015390 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000131 -0.023395 -0.010804 -0.000653 0.000248 0.000123 11 C 0.002682 -0.028115 0.030654 0.001560 -0.001305 -0.005431 12 C -0.004286 0.410713 0.498241 0.013383 -0.015989 -0.033194 13 C 0.018463 -0.048578 -0.225111 -0.111327 0.025515 -0.080170 14 C -0.005631 -0.194378 0.187270 0.065128 -0.076495 -0.128472 15 C 0.003500 0.030638 -0.042179 0.388242 0.497804 0.467704 16 C -0.012189 0.090350 -0.006160 -0.037954 0.040652 -0.014707 17 C 0.000062 0.038076 0.117496 -0.025649 0.042629 0.009672 18 C -0.000875 -0.108868 -0.078924 0.050431 -0.112652 0.021837 19 C 0.000000 0.000079 0.001848 -0.000471 0.000128 -0.000028 20 C -0.000036 -0.007579 0.015433 0.010299 -0.003512 0.000871 21 C -0.000022 -0.004373 0.014236 0.005905 -0.003825 0.001283 22 C -0.000001 -0.001142 0.005067 0.001346 0.000369 -0.000069 23 C 0.000001 0.000455 0.001453 0.001479 -0.000476 -0.000291 24 C 0.000023 0.000514 0.002989 -0.009535 0.002295 -0.000686 25 C 0.000082 0.001877 -0.039035 0.006596 -0.003274 -0.004115 26 C 0.005062 0.042062 -0.149451 -0.064205 0.046557 0.035764 27 C 0.089228 0.001498 -0.015779 0.023703 0.000924 0.013489 28 C 0.099850 -0.014943 0.026474 0.001088 0.008025 -0.030956 29 C -0.215035 0.035378 -0.018985 0.004462 -0.001621 0.003479 30 C 0.794013 -0.066183 0.024160 -0.011289 -0.004434 0.053728 31 C -0.480727 0.279445 -0.145229 -0.021428 -0.025938 0.056251 32 H 0.000006 -0.000126 -0.000785 -0.000082 0.000022 0.000022 33 H 0.000389 -0.021341 0.003721 0.000388 -0.000418 -0.001492 34 H -0.001022 0.004980 -0.005601 0.028175 -0.013675 -0.008862 35 H -0.001567 -0.034791 0.031980 0.019590 -0.045425 -0.006360 36 H 0.000000 0.000730 0.001875 0.000129 0.000033 0.000444 37 H -0.000000 -0.000012 -0.001950 0.000175 -0.000260 -0.000049 38 H 0.000000 -0.000018 0.000145 -0.000043 0.000027 0.000003 39 H -0.000000 -0.000020 0.000072 0.000483 -0.000135 -0.000010 40 H 0.000013 -0.000113 -0.003512 -0.009339 0.004360 0.000674 41 H 0.003978 0.002818 -0.002338 -0.008109 0.002035 0.003705 42 H -0.021243 0.000089 -0.000220 -0.000042 0.000179 -0.000621 43 H 0.507998 -0.001657 0.000595 -0.000135 0.000285 -0.000442 44 H -0.001657 0.584923 -0.076624 -0.002599 0.004038 0.000927 45 H 0.000595 -0.076624 0.613605 0.002701 -0.004550 -0.000029 46 H -0.000135 -0.002599 0.002701 0.498145 -0.035597 -0.028281 47 H 0.000285 0.004038 -0.004550 -0.035597 0.566020 -0.024903 48 H -0.000442 0.000927 -0.000029 -0.028281 -0.024903 0.546431 Mulliken charges: 1 1 S -0.338112 2 F -0.119857 3 F -0.170141 4 O -0.015710 5 N 0.192855 6 N -0.002861 7 N -0.158835 8 N 0.441639 9 N -0.203467 10 C -0.042162 11 C -0.157057 12 C -1.246082 13 C 0.400943 14 C -0.061805 15 C -0.795781 16 C 0.307911 17 C -0.054195 18 C -0.570200 19 C -1.812049 20 C 0.880942 21 C -0.381286 22 C -0.654227 23 C 2.211046 24 C -0.742527 25 C 0.042265 26 C 0.940380 27 C -0.063513 28 C -0.538653 29 C 0.133290 30 C -0.253026 31 C -0.951577 32 H 0.192347 33 H 0.214392 34 H 0.352397 35 H 0.256005 36 H 0.310942 37 H 0.129066 38 H 0.217425 39 H 0.233934 40 H 0.118322 41 H 0.235190 42 H 0.233570 43 H 0.236129 44 H 0.216821 45 H 0.305012 46 H 0.208544 47 H 0.165202 48 H 0.156556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338112 2 F -0.119857 3 F -0.170141 4 O 0.336687 5 N 0.192855 6 N -0.002861 7 N -0.158835 8 N 0.441639 9 N -0.203467 10 C 0.150184 11 C 0.057335 12 C -0.724249 13 C 0.400943 14 C 0.194199 15 C -0.265480 16 C 0.307911 17 C 0.256747 18 C -0.570200 19 C -1.812049 20 C 0.880942 21 C -0.252220 22 C -0.436802 23 C 2.211046 24 C -0.508593 25 C 0.160588 26 C 0.940380 27 C 0.171677 28 C -0.538653 29 C 0.366860 30 C -0.016897 31 C -0.951577 Electronic spatial extent (au): = 100248.4674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2563 Y= 0.5676 Z= -2.8882 Tot= 10.6703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.2183 YY= -203.4976 ZZ= -233.0163 XY= -82.8972 XZ= -76.7899 YZ= -4.4617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6924 YY= 10.4131 ZZ= -19.1055 XY= -82.8972 XZ= -76.7899 YZ= -4.4617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.5976 YYY= -5281.3127 ZZZ= -3911.4035 XYY= -874.6034 XXY= -1712.4655 XXZ= -1219.9075 XZZ= -888.6098 YZZ= -1553.1401 YYZ= -1215.6342 XYZ= -461.2446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4136.3878 YYYY= -97197.5277 ZZZZ= -59241.2474 XXXY= -2130.9385 XXXZ= -2725.4323 YYYX= -10460.3218 YYYZ= -27675.5374 ZZZX= -11317.0784 ZZZY= -23832.9655 XXYY= -16501.2946 XXZZ= -10909.8871 YYZZ= -21963.2813 XXYZ= -8468.7912 YYXZ= -4168.8601 ZZXY= -4624.5747 N-N= 3.101153890754D+03 E-N=-1.041022280576D+04 KE= 1.789705458661D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1\S,-2.939287261 1,8.0462420618,6.7390092889\F,-2.0117827594,10.800174285,2.7344946968\ F,2.4037044575,9.318534148,-0.07660839\O,1.115197421,8.4560860187,4.46 45175097\N,1.1066124233,11.278620566,5.0749781587\N,2.0868514031,11.09 43293128,5.9994657146\N,2.657779427,12.7469439216,4.5654213647\N,-0.47 71250074,7.3686816247,6.5115445364\N,3.7237509483,4.0614979729,11.9763 730596\C,2.9903101175,11.993247314,5.6500235236\C,1.4704459121,12.2700 987628,4.2330551405\C,-0.1026068361,10.4711377343,5.0957231272\C,-0.04 03687018,9.2159610069,4.1672355594\C,-1.3375253749,8.3492722582,4.3910 661397\C,-1.3827451116,7.1169963421,3.4647160779\C,-1.448244231,7.9066 832592,5.8311083707\C,-2.1553069291,7.3255671409,8.0971858709\C,-0.847 9428255,7.0364214797,7.8030020245\C,2.9566128795,4.567251577,11.274558 0554\C,0.1335825487,6.411660803,8.7072608928\C,-0.0876701033,6.3521547 979,10.0927814243\C,0.8312895887,5.7481740929,10.9364577414\C,2.006037 8075,5.1908533484,10.4081099865\C,2.2425405447,5.2521229251,9.02745287 69\C,1.3151032957,5.8571520163,8.1914541116\C,0.076738335,9.6459582014 ,2.7005736398\C,1.1983666923,9.2851251241,1.9469442651\C,1.3020172311, 9.686650106,0.6259239379\C,0.332608142,10.4456083366,-0.0076908128\C,- 0.7897894336,10.813945814,0.729116244\C,-0.8918809978,10.4122959396,2. 0500887018\H,3.9132503346,12.1132920226,6.1966221734\H,0.8516439131,12 .6083397573,3.416779331\H,0.9627106449,8.0090099173,5.3167709355\H,-2. 1993881768,8.9806508462,4.1690764932\H,-2.7002223637,7.1428085199,9.00 92094344\H,-0.9776915794,6.7949380935,10.5224642517\H,0.6504525511,5.7 119624886,12.0033822099\H,3.1488798283,4.8249944435,8.6168139839\H,1.4 999183417,5.8975026357,7.1264553045\H,1.9808467062,8.6944029909,2.4007 223251\H,0.4521253983,10.7392108913,-1.042400906\H,-1.5826192172,11.40 62367749,0.2903156756\H,-0.947772847,11.1025727023,4.8234613242\H,-0.2 319770156,10.1492905988,6.1275668649\H,-0.514332653,6.4775599129,3.627 979641\H,-2.2841726163,6.533287097,3.6623151141\H,-1.3982838516,7.4215 020153,2.4170840054\\Version=ES64L-G16RevA.03\HF=-1795.8154466\RMSD=3. 284e-09\RMSF=2.636e-06\Dipole=-4.0351394,0.2233041,-1.136287\Quadrupol e=6.4625895,7.7419162,-14.2045056,-61.6320601,-57.0913812,-3.3171392\P G=C01 [X(C22H17F2N5O1S1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 21 hours 49 minutes 10.5 seconds. Elapsed time: 0 days 5 hours 27 minutes 48.7 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 10:55:24 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-84536.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9392872611,8.0462420618,6.7390092889 F,0,-2.0117827594,10.800174285,2.7344946968 F,0,2.4037044575,9.318534148,-0.07660839 O,0,1.115197421,8.4560860187,4.4645175097 N,0,1.1066124233,11.278620566,5.0749781587 N,0,2.0868514031,11.0943293128,5.9994657146 N,0,2.657779427,12.7469439216,4.5654213647 N,0,-0.4771250074,7.3686816247,6.5115445364 N,0,3.7237509483,4.0614979729,11.9763730596 C,0,2.9903101175,11.993247314,5.6500235236 C,0,1.4704459121,12.2700987628,4.2330551405 C,0,-0.1026068361,10.4711377343,5.0957231272 C,0,-0.0403687018,9.2159610069,4.1672355594 C,0,-1.3375253749,8.3492722582,4.3910661397 C,0,-1.3827451116,7.1169963421,3.4647160779 C,0,-1.448244231,7.9066832592,5.8311083707 C,0,-2.1553069291,7.3255671409,8.0971858709 C,0,-0.8479428255,7.0364214797,7.8030020245 C,0,2.9566128795,4.567251577,11.2745580554 C,0,0.1335825487,6.411660803,8.7072608928 C,0,-0.0876701033,6.3521547979,10.0927814243 C,0,0.8312895887,5.7481740929,10.9364577414 C,0,2.0060378075,5.1908533484,10.4081099865 C,0,2.2425405447,5.2521229251,9.0274528769 C,0,1.3151032957,5.8571520163,8.1914541116 C,0,0.076738335,9.6459582014,2.7005736398 C,0,1.1983666923,9.2851251241,1.9469442651 C,0,1.3020172311,9.686650106,0.6259239379 C,0,0.332608142,10.4456083366,-0.0076908128 C,0,-0.7897894336,10.813945814,0.729116244 C,0,-0.8918809978,10.4122959396,2.0500887018 H,0,3.9132503346,12.1132920226,6.1966221734 H,0,0.8516439131,12.6083397573,3.416779331 H,0,0.9627106449,8.0090099173,5.3167709355 H,0,-2.1993881768,8.9806508462,4.1690764932 H,0,-2.7002223637,7.1428085199,9.0092094344 H,0,-0.9776915794,6.7949380935,10.5224642517 H,0,0.6504525511,5.7119624886,12.0033822099 H,0,3.1488798283,4.8249944435,8.6168139839 H,0,1.4999183417,5.8975026357,7.1264553045 H,0,1.9808467062,8.6944029909,2.4007223251 H,0,0.4521253983,10.7392108913,-1.042400906 H,0,-1.5826192172,11.4062367749,0.2903156756 H,0,-0.947772847,11.1025727023,4.8234613242 H,0,-0.2319770156,10.1492905988,6.1275668649 H,0,-0.514332653,6.4775599129,3.627979641 H,0,-2.2841726163,6.533287097,3.6623151141 H,0,-1.3982838516,7.4215020153,2.4170840054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7513 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7259 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3686 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3575 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4146 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9744 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3506 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4542 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) 1.322 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3021 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) 1.0896 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) 1.4043 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) 1.083 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) 1.3986 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) 89.3093 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.6037 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2116 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9584 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8299 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.7581 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7026 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7652 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.8395 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7577 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4015 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4879 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.185 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3253 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8574 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.642 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.0524 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3622 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.2982 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.422 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8262 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3097 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.819 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.94 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.2589 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6726 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.2228 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.9061 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6373 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6538 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4788 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.7926 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.8032 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.0367 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7406 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4693 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5826 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1305 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.3904 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.2265 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.3711 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6342 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.461 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8914 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8968 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7291 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3673 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2286 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1826 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5885 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9675 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2386 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.7865 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.924 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2414 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8325 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1111 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2503 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6385 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9749 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8265 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1986 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9037 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4054 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.6897 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2948 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1508 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5513 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9544 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7077 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3378 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4167 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6857 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.8976 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.8566 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.5917 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5517 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1864 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3762 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4374 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3641 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.0823 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5536 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9256 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1162 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0595 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.7372 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4127 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3722 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.1463 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -46.9422 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.282 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.1733 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.9407 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.1297 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.413 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -179.9976 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.4597 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -94.2646 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 142.3188 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 25.9523 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 85.8756 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -37.541 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -153.9075 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1673 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7696 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0935 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6884 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0255 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4994 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.3126 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.0794 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.6489 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7588 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.2159 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.1335 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.2317 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.6925 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.3899 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.245 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.1571 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.7605 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.3954 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -61.7975 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.2265 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.9165 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.5815 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.3945 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 58.2956 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 56.1986 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.2226 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.0874 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9374 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.733 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3545 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9751 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0444 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.626 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.9786 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.931 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.578 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7479 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.2045 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.6955 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.7704 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.2772 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2138 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1303 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.2077 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3749 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2871 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.535 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.803 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6788 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7189 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9755 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0646 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.5831 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.6114 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.4275 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.378 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.1748 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8242 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6337 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3673 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.2807 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.315 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.5299 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.8744 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3092 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.787 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.7061 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.7718 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9869 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1296 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.5069 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3504 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9112 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0123 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2316 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8695 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.1034 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.698 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7951 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2005 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.4688 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.4594 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0962 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.832 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4939 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.4831 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8468 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1302 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.976 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0228 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.0962 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.905 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9757 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.022 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0255 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9792 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0042 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9553 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.949 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0914 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8921 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0854 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1475 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.875 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 -2.939287 8.046242 6.739009 2 9 0 -2.011783 10.800174 2.734495 3 9 0 2.403704 9.318534 -0.076608 4 8 0 1.115197 8.456086 4.464518 5 7 0 1.106612 11.278621 5.074978 6 7 0 2.086851 11.094329 5.999466 7 7 0 2.657779 12.746944 4.565421 8 7 0 -0.477125 7.368682 6.511545 9 7 0 3.723751 4.061498 11.976373 10 6 0 2.990310 11.993247 5.650024 11 6 0 1.470446 12.270099 4.233055 12 6 0 -0.102607 10.471138 5.095723 13 6 0 -0.040369 9.215961 4.167236 14 6 0 -1.337525 8.349272 4.391066 15 6 0 -1.382745 7.116996 3.464716 16 6 0 -1.448244 7.906683 5.831108 17 6 0 -2.155307 7.325567 8.097186 18 6 0 -0.847943 7.036421 7.803002 19 6 0 2.956613 4.567252 11.274558 20 6 0 0.133583 6.411661 8.707261 21 6 0 -0.087670 6.352155 10.092781 22 6 0 0.831290 5.748174 10.936458 23 6 0 2.006038 5.190853 10.408110 24 6 0 2.242541 5.252123 9.027453 25 6 0 1.315103 5.857152 8.191454 26 6 0 0.076738 9.645958 2.700574 27 6 0 1.198367 9.285125 1.946944 28 6 0 1.302017 9.686650 0.625924 29 6 0 0.332608 10.445608 -0.007691 30 6 0 -0.789789 10.813946 0.729116 31 6 0 -0.891881 10.412296 2.050089 32 1 0 3.913250 12.113292 6.196622 33 1 0 0.851644 12.608340 3.416779 34 1 0 0.962711 8.009010 5.316771 35 1 0 -2.199388 8.980651 4.169076 36 1 0 -2.700222 7.142809 9.009209 37 1 0 -0.977692 6.794938 10.522464 38 1 0 0.650453 5.711962 12.003382 39 1 0 3.148880 4.824994 8.616814 40 1 0 1.499918 5.897503 7.126455 41 1 0 1.980847 8.694403 2.400722 42 1 0 0.452125 10.739211 -1.042401 43 1 0 -1.582619 11.406237 0.290316 44 1 0 -0.947773 11.102573 4.823461 45 1 0 -0.231977 10.149291 6.127567 46 1 0 -0.514333 6.477560 3.627980 47 1 0 -2.284173 6.533287 3.662315 48 1 0 -1.398284 7.421502 2.417084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947782 0.000000 3 F 8.753224 5.440045 0.000000 4 O 4.666919 4.273843 4.798530 0.000000 5 N 5.439354 3.928252 5.662440 2.887808 0.000000 6 N 5.924511 5.248368 6.338180 3.203202 1.359967 7 N 7.625499 5.380243 5.776417 4.560834 2.195846 8 N 2.563800 5.328829 7.450159 2.812163 4.456408 9 N 9.365054 12.795250 13.215647 9.085424 10.323058 10 C 7.205891 5.911401 6.347638 4.175282 2.095158 11 C 6.600494 4.065990 5.306214 3.837508 1.350644 12 C 4.077654 3.054279 5.862005 2.437602 1.454191 13 C 4.047961 2.906708 4.898390 1.414609 2.528661 14 C 2.858375 3.034102 5.907316 2.456146 3.875903 15 C 3.742635 3.807192 5.632490 3.005409 5.109693 16 C 1.751277 4.275381 7.192493 2.956459 4.297556 17 C 1.725874 6.391553 9.569086 5.017026 5.949831 18 C 2.554514 6.419511 8.824370 4.124906 5.409127 19 C 8.211956 11.681908 12.317848 8.055464 9.322004 20 C 3.998550 7.715930 9.526790 4.810833 6.150412 21 C 4.716931 8.810872 10.882226 6.127868 7.132652 22 C 6.092367 10.043802 11.683646 7.021353 8.063410 23 C 6.787620 10.319483 11.274981 6.839710 8.143229 24 C 6.316282 9.406459 9.972242 5.688292 7.295962 25 C 5.000155 8.079607 9.029235 4.548019 6.256853 26 C 5.288144 2.386480 3.637955 2.367634 3.060069 27 C 6.451271 3.636024 2.355572 2.651867 3.710396 28 C 7.619017 4.082558 1.357489 4.035343 4.729338 29 C 7.872752 3.625116 2.358916 4.956944 5.208312 30 C 6.956963 2.348404 3.617161 4.810582 4.764323 31 C 5.637026 1.368591 4.071859 3.699269 3.727526 32 H 7.987011 6.986889 7.031559 4.919801 3.135599 33 H 6.798611 3.454589 5.043359 4.290504 2.140744 34 H 4.153280 4.827666 5.734096 0.974405 3.281695 35 H 2.832865 2.324626 6.271241 3.368817 4.126859 36 H 2.455026 7.295363 10.645935 6.077528 6.861130 37 H 4.441638 8.818375 11.408011 6.621051 7.356822 38 H 6.785920 10.903654 12.728214 8.036211 8.899357 39 H 7.139213 9.845653 9.814417 5.878967 7.639682 40 H 4.947094 7.460399 8.025236 3.712179 5.772320 41 H 6.591553 4.526231 2.589501 2.250643 3.820224 42 H 8.905285 4.509934 2.599950 5.998206 6.175892 43 H 7.397010 2.554507 4.514855 5.779755 5.490105 44 H 4.120268 2.363756 6.198861 3.374697 2.077198 45 H 3.482270 3.886425 6.791816 2.729021 2.043319 46 H 4.244959 4.661080 5.505456 2.696244 5.269863 47 H 3.490595 4.375086 6.611607 3.987029 6.000936 48 H 4.630770 3.448559 4.926697 3.402931 5.311899 6 7 8 9 10 6 N 0.000000 7 N 2.261322 0.000000 8 N 4.551555 6.522325 0.000000 9 N 9.373557 11.467147 7.645206 0.000000 10 C 1.321515 1.361983 5.843965 10.172182 0.000000 11 C 2.209660 1.321972 5.745297 11.507280 2.096290 12 C 2.449254 3.616662 3.430750 10.152233 3.491447 13 C 3.377928 4.461658 3.016452 10.085619 4.370011 14 C 4.674253 5.944104 2.489634 10.076627 5.796006 15 C 5.855103 7.016673 3.188520 10.385599 6.904854 16 C 4.763017 6.472211 1.302118 8.905013 6.036022 17 C 6.049786 8.064148 2.309202 7.763090 7.365678 18 C 5.322817 7.441914 1.384112 6.867866 6.628546 19 C 8.437169 10.583439 6.505756 1.156214 9.315682 20 C 5.751069 7.978861 2.471846 5.394411 6.975794 21 C 6.631138 8.887212 3.743028 4.829281 7.812425 22 C 7.384558 9.638929 4.890588 3.506085 8.462192 23 C 7.368426 9.573729 5.108058 2.585620 8.359470 24 C 6.582121 8.732382 4.266872 3.508233 7.576869 25 C 5.729610 7.900641 2.884250 4.832346 6.849588 26 C 4.125654 4.444721 4.473953 11.424857 4.764234 27 C 4.526097 4.579356 5.226433 11.586772 4.925219 28 C 5.610034 5.169442 6.571062 12.897280 5.780337 29 C 6.291593 5.622804 7.254211 13.995517 6.439588 30 C 6.010845 5.508126 6.738255 13.873298 6.316267 31 C 4.993555 4.937365 5.416659 12.655742 5.525427 32 H 2.100688 2.153727 6.471932 9.913265 1.079351 33 H 3.238554 2.144928 6.228741 12.432383 3.152715 34 H 3.353947 5.087809 1.977532 8.219276 4.482897 35 H 5.117598 6.159069 3.324424 10.965196 6.180769 36 H 6.898489 8.936541 3.351345 7.717899 8.197136 37 H 6.952245 9.172207 4.082551 5.629308 8.155252 38 H 8.190246 10.432813 5.846061 3.488542 9.235510 39 H 6.876262 8.911355 4.904122 3.492856 7.759564 40 H 5.349916 7.403674 2.539918 5.642521 6.446644 41 H 4.326874 4.644055 4.969710 10.779360 4.739130 42 H 7.237840 6.351659 8.323825 14.992794 7.266604 43 H 6.793872 6.168874 7.498510 14.787383 7.069847 44 H 3.254535 3.971215 4.124691 11.070863 4.121287 45 H 2.507284 4.187934 2.817680 9.322958 3.743175 46 H 5.805572 7.088460 3.018349 9.669249 6.840613 47 H 6.735817 7.990496 3.475833 10.551230 7.847440 48 H 6.202361 7.030458 4.197134 11.353628 7.114247 11 12 13 14 15 11 C 0.000000 12 C 2.540660 0.000000 13 C 3.408027 1.562508 0.000000 14 C 4.825200 2.554188 1.576028 0.000000 15 C 5.940161 3.943248 2.588660 1.542295 0.000000 16 C 5.487433 2.987969 2.542596 1.510584 2.495538 17 C 7.247481 4.808011 4.846758 3.930911 4.701078 18 C 6.746171 4.436458 4.315248 3.688438 4.371868 19 C 10.541599 9.077042 9.005911 8.951300 9.291117 20 C 7.491797 5.438598 5.339119 4.954597 5.502820 21 C 8.472672 6.475866 6.581468 6.169293 6.796576 22 C 9.374414 7.569196 7.655567 7.369642 7.912177 23 C 9.409244 7.781339 7.703102 7.573628 7.962700 24 C 8.534305 6.942358 6.674234 6.626107 6.896701 25 C 7.537834 5.734310 5.414170 5.262134 5.586380 26 C 3.343207 2.539651 1.532876 2.557206 3.018220 27 C 3.769668 3.607488 2.543412 3.644215 3.696830 28 C 4.440042 4.750526 3.816338 4.788743 4.676517 29 C 4.754720 5.122001 4.368198 5.151023 5.106829 30 C 4.416631 4.433621 3.864693 4.447978 4.637083 31 C 3.714480 3.146793 2.576548 3.151958 3.619547 32 H 3.138069 4.476132 5.305096 6.708094 7.776493 33 H 1.078716 2.880465 3.587075 4.886855 5.928714 34 H 4.425959 2.691809 1.945336 2.502757 3.118807 35 H 4.928716 2.734359 2.171806 1.091204 2.153192 36 H 8.154461 5.756801 5.900635 4.963844 5.698931 37 H 8.690652 6.612846 6.865046 6.335572 7.076694 38 H 10.200957 8.422149 8.611645 8.297880 8.889141 39 H 8.801367 7.406023 7.017880 7.099670 7.234156 40 H 6.998758 5.254531 4.705490 4.641618 4.817183 41 H 4.050130 3.841952 2.734576 3.884865 3.864459 42 H 5.586683 6.168967 5.450060 6.199776 6.066407 43 H 5.060895 5.114371 4.712362 5.120670 5.339883 44 H 2.749451 1.089561 2.193928 2.814167 4.233227 45 H 3.314400 1.088588 2.179614 2.734545 4.196409 46 H 6.152964 4.274629 2.830950 2.182488 1.090722 47 H 6.879965 4.724464 3.533602 2.173711 1.091940 48 H 5.919143 4.260770 2.850798 2.181984 1.091099 16 17 18 19 20 16 C 0.000000 17 C 2.443919 0.000000 18 C 2.237428 1.370894 0.000000 19 C 7.757945 6.620855 5.711667 0.000000 20 C 3.606871 2.538982 1.473568 4.238202 0.000000 21 C 4.735988 3.033983 2.507853 3.721577 1.404336 22 C 5.993332 4.412413 3.781263 2.454769 2.428236 23 C 6.344820 5.216720 4.282279 1.429407 2.808798 24 C 5.557446 4.950316 3.772809 2.455286 2.427912 25 C 4.172278 3.769466 2.494061 3.723429 1.403399 26 C 3.892415 6.284080 5.805126 10.373049 6.822331 27 C 4.898100 7.274096 6.598292 10.599724 7.422428 28 C 6.150298 8.564319 7.947106 11.930605 8.797659 29 C 6.611290 9.034014 8.603672 12.989597 9.605349 30 C 5.908981 8.265705 8.019534 12.816515 9.158795 31 C 4.569874 6.905905 6.670418 11.578700 7.834194 32 H 6.824572 7.960015 7.143111 9.145672 7.286823 33 H 5.764030 7.671743 7.292038 11.438299 8.179464 34 H 2.467330 4.233183 3.225793 7.163559 3.838541 35 H 2.116595 4.262779 4.337263 9.826002 5.712931 36 H 3.500183 1.078017 2.212960 6.615518 2.942142 37 H 4.844194 2.747785 2.733244 4.583338 2.162590 38 H 6.878829 5.072906 4.652158 2.675803 3.408981 39 H 6.196008 5.887043 4.639751 2.677126 3.408476 40 H 3.795575 4.042568 2.695794 4.593287 2.151785 41 H 4.913931 7.171553 6.319460 9.835164 6.956704 42 H 7.673314 10.098699 9.676879 14.002608 10.671695 43 H 6.554793 8.827630 8.722127 13.712400 9.936604 44 H 3.388146 5.142099 5.041946 9.978542 6.185296 45 H 2.568362 3.943604 3.588377 8.235155 4.556131 46 H 2.787178 4.835878 4.225451 8.612021 5.120863 47 H 2.699751 4.506927 4.411484 9.448670 5.595696 48 H 3.448689 5.731129 5.427640 10.274567 6.552306 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 2.414884 1.403492 0.000000 24 C 2.788347 2.425283 1.402106 0.000000 25 C 2.414093 2.789444 2.415555 1.387478 0.000000 26 C 8.094499 9.142858 9.109131 8.001618 6.785158 27 C 8.752763 9.667271 9.434337 8.215169 7.124502 28 C 10.132694 11.047184 10.788837 9.546481 8.479533 29 C 10.906536 11.920107 11.785658 10.594997 9.446968 30 C 10.396094 11.509985 11.537709 10.439889 9.202547 31 C 9.045242 10.182873 10.272191 9.226895 7.958422 32 H 8.023598 8.513475 8.324317 7.607924 7.061799 33 H 9.197346 10.178794 10.258189 9.355649 8.281959 34 H 5.163211 6.058839 5.912045 4.796619 3.608113 35 H 6.816056 8.088965 8.424590 7.565479 6.187683 36 H 2.936782 4.258036 5.283553 5.292063 4.294703 37 H 1.082969 2.130615 3.389514 3.871076 3.401464 38 H 2.145942 1.082747 2.157327 3.406223 3.872162 39 H 3.871170 3.406499 2.156080 1.082827 2.146862 40 H 3.395031 3.871109 3.394815 2.140513 1.081669 41 H 8.302570 9.102776 8.740352 7.472037 6.482730 42 H 11.980398 12.982576 12.818468 11.606708 10.480616 43 H 11.129553 12.295567 12.404806 11.350882 10.080532 44 H 7.146466 8.318856 8.652267 7.879049 6.631623 45 H 5.491993 6.604983 6.922273 6.206032 5.007548 46 H 6.480079 7.467031 7.346975 6.185172 4.955506 47 H 6.797671 7.952085 8.106404 7.135630 5.824521 48 H 7.859869 8.963858 8.967814 7.852311 6.569095 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409800 1.384580 0.000000 29 C 2.835420 2.432459 1.384644 0.000000 30 C 2.449839 2.788039 2.378466 1.392240 0.000000 31 C 1.395933 2.377033 2.714405 2.394773 1.384454 32 H 5.747079 5.781772 6.613608 7.354976 7.328063 33 H 3.144699 3.650259 4.065462 4.083357 3.624595 34 H 3.210769 3.611057 4.993361 5.889307 5.655572 35 H 2.789245 4.071279 5.031124 5.099264 4.145029 36 H 7.333223 8.346503 9.631642 10.070305 9.256724 37 H 8.391788 9.191072 10.559384 11.221784 10.587606 38 H 10.116705 10.686423 12.069351 12.914113 12.458475 39 H 8.226885 8.257386 9.534197 10.672618 10.658163 40 H 5.972000 6.196310 7.526866 8.540721 8.386902 41 H 2.149650 1.080344 2.143659 3.403508 3.868224 42 H 3.917394 3.406967 2.147908 1.082179 2.164766 43 H 3.414878 3.870067 3.375017 2.163264 1.082559 44 H 2.770921 4.022857 4.968472 5.040933 4.107545 45 H 3.477489 4.502252 5.730205 6.168302 5.467741 46 H 3.353833 3.693459 4.754968 5.448010 5.223364 47 H 4.023378 4.758486 5.658986 5.968479 5.400081 48 H 2.684076 3.230591 3.953578 4.245084 3.837731 31 32 33 34 35 31 C 0.000000 32 H 6.570876 0.000000 33 H 3.119348 4.164857 0.000000 34 H 4.459429 5.130785 4.977564 0.000000 35 H 2.872158 7.161615 4.799466 3.501451 0.000000 36 H 7.898671 8.738099 8.588542 5.272711 5.201479 37 H 9.212697 8.421349 9.361243 5.686684 6.829013 38 H 11.114854 9.238037 11.015001 7.077055 8.954455 39 H 9.521952 7.717569 9.638367 5.080116 8.102828 40 H 7.202330 6.732369 7.695277 2.832316 5.651262 41 H 3.365511 5.461853 4.198377 3.163812 4.547898 42 H 3.387731 8.140697 4.851551 6.939291 6.105944 43 H 2.135846 8.098701 4.140708 6.579142 4.616130 44 H 2.858531 5.151376 2.735688 3.669255 2.548983 45 H 4.138898 4.587481 3.817005 2.581757 3.011994 46 H 4.256105 7.613336 6.284661 2.716434 3.065561 47 H 4.425433 8.715918 6.841045 3.931569 2.500717 48 H 3.055483 8.031824 5.741503 3.785188 2.478344 36 37 38 39 40 36 H 0.000000 37 H 2.319066 0.000000 38 H 4.715868 2.452918 0.000000 39 H 6.303827 4.953864 4.300895 0.000000 40 H 4.768305 4.298467 4.953830 2.467897 0.000000 41 H 8.245723 8.850063 10.142780 7.414609 5.512395 42 H 11.131320 12.302348 13.982311 11.642632 9.553545 43 H 9.769594 11.239523 13.213905 11.620259 9.304891 44 H 6.022566 7.143896 9.119444 8.401195 6.195783 45 H 4.840974 5.578790 7.415778 6.780463 4.698398 46 H 5.846221 6.917322 8.490597 6.406135 4.078358 47 H 5.397582 6.988347 8.880315 7.548734 5.169510 48 H 6.725238 8.140434 9.950727 8.115122 5.735881 41 42 43 44 45 41 H 0.000000 42 H 4.286412 0.000000 43 H 4.950368 2.522150 0.000000 44 H 4.499529 6.041530 4.587445 0.000000 45 H 4.571942 7.226648 6.121899 1.766862 0.000000 46 H 3.556188 6.395949 6.047569 4.796644 4.450760 47 H 4.944940 6.878334 5.967260 4.900265 4.833679 48 H 3.610965 5.138019 4.520535 4.420848 4.750662 46 47 48 46 H 0.000000 47 H 1.771050 0.000000 48 H 1.771628 1.767576 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): 0.2263402 0.0706567 0.0648498 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 3101.1538907542 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-84536.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 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2598 2519. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2214 1164. Error on total polarization charges = 0.01251 SCF Done: E(RB3LYP) = -1795.81544665 A.U. after 2 cycles NFock= 2 Conv=0.16D-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 0.11131087D+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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 4.41D+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= 1.14D+02 1.60D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.95D+00 1.30D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-02 6.08D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.81D-05 3.05D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 6.94D-08 2.45D-05. 78 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-10 9.38D-07. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-13 4.28D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.70D-14 1.41D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 3.75D-13 2.70D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-13 2.48D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 3.25D-13 2.34D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.87D-13 2.43D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.94D-13 2.24D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.58D-13 1.79D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.60D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 5.21D-14 1.08D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.36D-14 1.67D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.48D-13 2.43D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 6.42D-14 1.37D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 8.42D-14 1.31D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-13 1.80D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 8.64D-14 1.26D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.97D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 9.72D-09. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 4.93D-14 9.79D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 6.29D-14 1.05D-08. 2 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 1.00D-14 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1004 with 147 vectors. Isotropic polarizability for W= 0.000000 373.91 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 -- -88.91198 -24.71410 -24.70223 -19.13631 -14.41087 Alpha occ. eigenvalues -- -14.34679 -14.34579 -14.32542 -14.31387 -10.28287 Alpha occ. eigenvalues -- -10.27744 -10.27696 -10.27089 -10.24604 -10.24334 Alpha occ. eigenvalues -- -10.23647 -10.23305 -10.23009 -10.22432 -10.22395 Alpha occ. eigenvalues -- -10.22225 -10.22191 -10.22028 -10.21144 -10.21031 Alpha occ. eigenvalues -- -10.20905 -10.20669 -10.20579 -10.20216 -10.20213 Alpha occ. eigenvalues -- -10.18105 -7.99819 -5.96083 -5.95714 -5.95453 Alpha occ. eigenvalues -- -1.25052 -1.24031 -1.09084 -1.05311 -1.00086 Alpha occ. eigenvalues -- -0.92742 -0.91700 -0.89763 -0.89525 -0.85762 Alpha occ. eigenvalues -- -0.84159 -0.83101 -0.81670 -0.79511 -0.78214 Alpha occ. eigenvalues -- -0.77577 -0.75711 -0.74858 -0.69149 -0.67803 Alpha occ. eigenvalues -- -0.66308 -0.65251 -0.64474 -0.63699 -0.62408 Alpha occ. eigenvalues -- -0.61068 -0.60834 -0.57910 -0.57739 -0.56379 Alpha occ. eigenvalues -- -0.55496 -0.55274 -0.53942 -0.53354 -0.51479 Alpha occ. eigenvalues -- -0.50656 -0.49920 -0.49737 -0.48907 -0.48267 Alpha occ. eigenvalues -- -0.47761 -0.47658 -0.46733 -0.46025 -0.45930 Alpha occ. eigenvalues -- -0.45315 -0.45175 -0.44613 -0.44529 -0.43988 Alpha occ. eigenvalues -- -0.43209 -0.42499 -0.41885 -0.41764 -0.40618 Alpha occ. eigenvalues -- -0.40174 -0.39649 -0.39358 -0.38765 -0.38232 Alpha occ. eigenvalues -- -0.37829 -0.37764 -0.36997 -0.36743 -0.35883 Alpha occ. eigenvalues -- -0.34986 -0.34252 -0.31882 -0.31622 -0.30533 Alpha occ. eigenvalues -- -0.30379 -0.30044 -0.29150 -0.28810 -0.28450 Alpha occ. eigenvalues -- -0.27457 -0.26512 -0.25059 Alpha virt. eigenvalues -- -0.08436 -0.05755 -0.04668 -0.03872 -0.02864 Alpha virt. eigenvalues -- -0.02214 -0.01822 -0.01141 -0.00421 0.00006 Alpha virt. eigenvalues -- 0.00261 0.00549 0.00829 0.01154 0.01584 Alpha virt. eigenvalues -- 0.01660 0.02114 0.02220 0.02384 0.02661 Alpha virt. eigenvalues -- 0.02835 0.03200 0.03901 0.04029 0.04266 Alpha virt. eigenvalues -- 0.04838 0.05018 0.05143 0.05448 0.05802 Alpha virt. eigenvalues -- 0.06140 0.06434 0.06894 0.07143 0.07325 Alpha virt. eigenvalues -- 0.07528 0.07852 0.07905 0.08205 0.08510 Alpha virt. eigenvalues -- 0.08659 0.08879 0.09451 0.09636 0.09729 Alpha virt. eigenvalues -- 0.09958 0.10161 0.10329 0.10425 0.10630 Alpha virt. eigenvalues -- 0.10919 0.11288 0.11484 0.11840 0.11971 Alpha virt. eigenvalues -- 0.12265 0.12311 0.12423 0.12538 0.12572 Alpha virt. eigenvalues -- 0.12911 0.13015 0.13103 0.13230 0.13461 Alpha virt. eigenvalues -- 0.13721 0.13904 0.13940 0.14265 0.14562 Alpha virt. eigenvalues -- 0.14679 0.14829 0.15103 0.15350 0.15529 Alpha virt. eigenvalues -- 0.15705 0.15848 0.16104 0.16186 0.16509 Alpha virt. eigenvalues -- 0.16787 0.17002 0.17125 0.17345 0.17676 Alpha virt. eigenvalues -- 0.18091 0.18308 0.18426 0.18506 0.18588 Alpha virt. eigenvalues -- 0.18898 0.19153 0.19554 0.19681 0.20038 Alpha virt. eigenvalues -- 0.20275 0.20405 0.20543 0.20716 0.20932 Alpha virt. eigenvalues -- 0.21543 0.21753 0.21926 0.22064 0.22398 Alpha virt. eigenvalues -- 0.22682 0.22951 0.23044 0.23301 0.23499 Alpha virt. eigenvalues -- 0.24178 0.24266 0.24421 0.24587 0.24633 Alpha virt. eigenvalues -- 0.24928 0.25033 0.25348 0.25534 0.25654 Alpha virt. eigenvalues -- 0.26108 0.26145 0.26285 0.26599 0.26861 Alpha virt. eigenvalues -- 0.26949 0.27020 0.27165 0.27524 0.27718 Alpha virt. eigenvalues -- 0.27757 0.27985 0.28254 0.28656 0.28814 Alpha virt. eigenvalues -- 0.29104 0.29400 0.29600 0.29893 0.30041 Alpha virt. eigenvalues -- 0.30366 0.30523 0.30715 0.30929 0.31187 Alpha virt. eigenvalues -- 0.31375 0.31626 0.31990 0.32120 0.32488 Alpha virt. eigenvalues -- 0.32675 0.32983 0.33392 0.33601 0.34258 Alpha virt. eigenvalues -- 0.34377 0.34621 0.34902 0.35094 0.35477 Alpha virt. eigenvalues -- 0.36045 0.36143 0.36370 0.36610 0.36848 Alpha virt. eigenvalues -- 0.37484 0.37583 0.38243 0.38376 0.38900 Alpha virt. eigenvalues -- 0.38963 0.39702 0.40176 0.40742 0.41092 Alpha virt. eigenvalues -- 0.41196 0.41527 0.42312 0.42545 0.42643 Alpha virt. eigenvalues -- 0.43197 0.44094 0.44332 0.44493 0.45010 Alpha virt. eigenvalues -- 0.45290 0.45757 0.45809 0.47029 0.47283 Alpha virt. eigenvalues -- 0.47986 0.48859 0.49016 0.49696 0.50555 Alpha virt. eigenvalues -- 0.50802 0.51946 0.52116 0.52733 0.53416 Alpha virt. eigenvalues -- 0.53787 0.54192 0.54486 0.54881 0.55324 Alpha virt. eigenvalues -- 0.56659 0.56732 0.57147 0.57593 0.57809 Alpha virt. eigenvalues -- 0.58333 0.58503 0.58877 0.59299 0.59764 Alpha virt. eigenvalues -- 0.59819 0.60627 0.60863 0.61324 0.61732 Alpha virt. eigenvalues -- 0.62175 0.62870 0.62976 0.63119 0.63697 Alpha virt. eigenvalues -- 0.64236 0.64415 0.64891 0.65427 0.65859 Alpha virt. eigenvalues -- 0.66022 0.66252 0.66533 0.66979 0.67817 Alpha virt. eigenvalues -- 0.68363 0.68636 0.69143 0.69659 0.70099 Alpha virt. eigenvalues -- 0.70349 0.70906 0.71461 0.71999 0.72238 Alpha virt. eigenvalues -- 0.72360 0.73043 0.73807 0.74239 0.74581 Alpha virt. eigenvalues -- 0.75096 0.75853 0.75959 0.76501 0.76772 Alpha virt. eigenvalues -- 0.76866 0.77650 0.77750 0.78270 0.78756 Alpha virt. eigenvalues -- 0.79454 0.80190 0.80427 0.80722 0.81452 Alpha virt. eigenvalues -- 0.81922 0.82762 0.83089 0.83497 0.84418 Alpha virt. eigenvalues -- 0.84645 0.84979 0.85797 0.86223 0.87191 Alpha virt. eigenvalues -- 0.87546 0.88104 0.88529 0.88655 0.88978 Alpha virt. eigenvalues -- 0.89258 0.89493 0.90117 0.90382 0.91030 Alpha virt. eigenvalues -- 0.91518 0.91784 0.92700 0.93830 0.93966 Alpha virt. eigenvalues -- 0.94062 0.94961 0.95020 0.95411 0.95786 Alpha virt. eigenvalues -- 0.96028 0.96854 0.97331 0.97607 0.98264 Alpha virt. eigenvalues -- 0.99324 0.99370 0.99492 0.99784 1.00220 Alpha virt. eigenvalues -- 1.01119 1.01942 1.02368 1.02859 1.03480 Alpha virt. eigenvalues -- 1.03928 1.04167 1.04969 1.05200 1.05533 Alpha virt. eigenvalues -- 1.05910 1.06572 1.06788 1.07289 1.07910 Alpha virt. eigenvalues -- 1.08559 1.09217 1.10855 1.11222 1.12558 Alpha virt. eigenvalues -- 1.12654 1.13299 1.13884 1.14727 1.15498 Alpha virt. eigenvalues -- 1.17023 1.17903 1.18539 1.19384 1.21857 Alpha virt. eigenvalues -- 1.22805 1.24295 1.24814 1.26335 1.27097 Alpha virt. eigenvalues -- 1.27707 1.27967 1.28677 1.29097 1.29752 Alpha virt. eigenvalues -- 1.30832 1.31381 1.32411 1.33443 1.33996 Alpha virt. eigenvalues -- 1.34185 1.35989 1.36100 1.38517 1.39920 Alpha virt. eigenvalues -- 1.40880 1.42181 1.42766 1.43659 1.44029 Alpha virt. eigenvalues -- 1.45082 1.45224 1.46131 1.46746 1.47861 Alpha virt. eigenvalues -- 1.48409 1.49164 1.50181 1.50475 1.50804 Alpha virt. eigenvalues -- 1.51036 1.51415 1.51706 1.53044 1.53448 Alpha virt. eigenvalues -- 1.54088 1.54506 1.55094 1.55326 1.56658 Alpha virt. eigenvalues -- 1.56900 1.57200 1.57455 1.59060 1.59736 Alpha virt. eigenvalues -- 1.60187 1.60956 1.61119 1.61942 1.62233 Alpha virt. eigenvalues -- 1.62556 1.63239 1.64385 1.65215 1.66197 Alpha virt. eigenvalues -- 1.66886 1.67261 1.68084 1.68499 1.68871 Alpha virt. eigenvalues -- 1.69145 1.69595 1.70305 1.71118 1.71666 Alpha virt. eigenvalues -- 1.72462 1.72985 1.73471 1.73998 1.74394 Alpha virt. eigenvalues -- 1.75342 1.75424 1.75997 1.76666 1.76972 Alpha virt. eigenvalues -- 1.78176 1.78757 1.79548 1.80827 1.81197 Alpha virt. eigenvalues -- 1.81911 1.83112 1.84571 1.86331 1.87058 Alpha virt. eigenvalues -- 1.88011 1.88246 1.90074 1.90423 1.90770 Alpha virt. eigenvalues -- 1.91101 1.91638 1.92271 1.92645 1.94114 Alpha virt. eigenvalues -- 1.94380 1.95353 1.95614 1.96222 1.96288 Alpha virt. eigenvalues -- 1.97205 1.97798 1.98118 1.99236 2.00066 Alpha virt. eigenvalues -- 2.01074 2.02046 2.04217 2.04666 2.05232 Alpha virt. eigenvalues -- 2.05373 2.07247 2.07463 2.07812 2.08707 Alpha virt. eigenvalues -- 2.09153 2.09318 2.09564 2.10491 2.11491 Alpha virt. eigenvalues -- 2.12217 2.12978 2.13743 2.14074 2.15010 Alpha virt. eigenvalues -- 2.17262 2.17608 2.19940 2.20403 2.21577 Alpha virt. eigenvalues -- 2.22064 2.24738 2.25514 2.26456 2.27046 Alpha virt. eigenvalues -- 2.28375 2.29954 2.30602 2.31235 2.33244 Alpha virt. eigenvalues -- 2.33814 2.34644 2.35234 2.36296 2.37524 Alpha virt. eigenvalues -- 2.39865 2.40674 2.41254 2.42618 2.43805 Alpha virt. eigenvalues -- 2.44777 2.45153 2.45312 2.46144 2.47295 Alpha virt. eigenvalues -- 2.50070 2.52523 2.53531 2.55603 2.56668 Alpha virt. eigenvalues -- 2.58922 2.60171 2.60825 2.61228 2.61594 Alpha virt. eigenvalues -- 2.61993 2.63049 2.63239 2.63481 2.64381 Alpha virt. eigenvalues -- 2.64952 2.66165 2.67155 2.67311 2.68590 Alpha virt. eigenvalues -- 2.69541 2.70028 2.70527 2.70905 2.71975 Alpha virt. eigenvalues -- 2.73221 2.73563 2.74613 2.75377 2.75585 Alpha virt. eigenvalues -- 2.76289 2.76419 2.77195 2.77929 2.78022 Alpha virt. eigenvalues -- 2.79840 2.80106 2.80374 2.81567 2.81781 Alpha virt. eigenvalues -- 2.82444 2.83034 2.83797 2.84928 2.85134 Alpha virt. eigenvalues -- 2.86427 2.88101 2.88638 2.90153 2.90329 Alpha virt. eigenvalues -- 2.90743 2.91953 2.92730 2.93021 2.93895 Alpha virt. eigenvalues -- 2.94811 2.96123 2.96938 2.97409 2.98792 Alpha virt. eigenvalues -- 2.99791 3.00510 3.01282 3.01890 3.05130 Alpha virt. eigenvalues -- 3.06265 3.06479 3.07578 3.07868 3.09020 Alpha virt. eigenvalues -- 3.10260 3.12878 3.13522 3.13891 3.16734 Alpha virt. eigenvalues -- 3.17787 3.18699 3.19497 3.19771 3.20516 Alpha virt. eigenvalues -- 3.22706 3.23890 3.25422 3.26588 3.29719 Alpha virt. eigenvalues -- 3.34265 3.35855 3.37147 3.40423 3.41915 Alpha virt. eigenvalues -- 3.43028 3.46780 3.49231 3.51597 3.53602 Alpha virt. eigenvalues -- 3.54158 3.54848 3.56874 3.58440 3.60834 Alpha virt. eigenvalues -- 3.65725 3.68103 3.68436 3.69832 3.74184 Alpha virt. eigenvalues -- 3.77908 3.78633 3.79816 3.80426 3.82023 Alpha virt. eigenvalues -- 3.82373 3.84318 3.85518 3.88020 3.90619 Alpha virt. eigenvalues -- 3.91405 3.94642 3.95147 3.97118 3.97598 Alpha virt. eigenvalues -- 3.97791 3.98443 4.00495 4.01319 4.03150 Alpha virt. eigenvalues -- 4.05017 4.05903 4.07177 4.08664 4.12472 Alpha virt. eigenvalues -- 4.12797 4.14634 4.16762 4.19078 4.19752 Alpha virt. eigenvalues -- 4.23007 4.24863 4.35726 4.46103 4.48360 Alpha virt. eigenvalues -- 4.59383 4.61418 4.65268 4.81070 4.81988 Alpha virt. eigenvalues -- 4.84059 4.85913 4.88036 5.06565 5.09868 Alpha virt. eigenvalues -- 5.21410 5.44007 5.52464 5.72972 6.34112 Alpha virt. eigenvalues -- 6.38286 6.44790 6.51514 6.70747 6.80253 Alpha virt. eigenvalues -- 8.03454 17.29731 17.48086 17.53045 23.55523 Alpha virt. eigenvalues -- 23.58540 23.74871 23.76133 23.84633 23.85134 Alpha virt. eigenvalues -- 23.87880 23.90098 23.91975 23.93328 23.93903 Alpha virt. eigenvalues -- 23.94964 23.99065 24.00499 24.00654 24.04523 Alpha virt. eigenvalues -- 24.07758 24.07931 24.08906 24.15522 24.16672 Alpha virt. eigenvalues -- 24.45368 35.48723 35.54237 35.63739 35.68833 Alpha virt. eigenvalues -- 35.88559 50.01664 66.80089 66.82966 189.21707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.153944 0.000808 0.000008 -0.030596 -0.025596 0.013012 2 F 0.000808 8.999838 0.000140 -0.001046 -0.004018 0.000379 3 F 0.000008 0.000140 9.138109 0.000559 0.000534 0.000091 4 O -0.030596 -0.001046 0.000559 7.871039 0.007225 0.014104 5 N -0.025596 -0.004018 0.000534 0.007225 7.346855 0.110924 6 N 0.013012 0.000379 0.000091 0.014104 0.110924 6.970551 7 N -0.001208 -0.000386 0.000337 -0.003765 0.056429 -0.037157 8 N -0.132226 -0.000365 -0.000025 0.072487 0.000421 -0.010083 9 N 0.000049 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004768 -0.002012 0.000511 -0.000054 -0.093754 0.205377 11 C 0.014426 0.009177 -0.006166 0.002433 -0.138458 -0.094478 12 C 0.039114 -0.119576 -0.002711 -0.096988 -0.614249 -0.583601 13 C 0.147736 -0.041653 -0.016813 0.320081 -0.108974 0.157316 14 C -0.132744 -0.039041 0.002351 0.255665 0.015602 -0.057888 15 C -0.197497 0.003725 -0.002869 -0.025430 -0.009312 -0.011877 16 C -2.247677 -0.030201 0.000404 -0.092034 -0.067906 -0.022318 17 C -4.113959 -0.000749 -0.000003 -0.010779 0.038219 -0.020897 18 C 3.833331 0.000342 0.000031 0.023091 0.028974 0.064694 19 C -0.022966 -0.000000 -0.000000 -0.000168 0.000112 -0.000212 20 C 0.261344 -0.000077 -0.000003 0.006824 0.008020 -0.001845 21 C -0.313526 -0.000029 0.000000 -0.005755 0.003786 0.001484 22 C -0.136163 -0.000002 -0.000000 -0.000067 0.000884 -0.000074 23 C -0.028009 -0.000001 -0.000000 -0.004227 -0.001169 -0.000527 24 C -0.048152 0.000004 0.000001 0.007499 0.001332 -0.002745 25 C 0.534036 0.000065 -0.000003 -0.010163 -0.023598 0.006441 26 C -0.029153 -0.194498 -0.083485 -0.707400 -0.029553 0.234038 27 C 0.039845 0.072243 -0.215293 0.197369 0.354247 0.090304 28 C -0.005457 -0.008714 0.622297 0.161724 0.084564 -0.026740 29 C 0.006313 0.058640 -0.255196 0.023031 0.052415 0.042538 30 C -0.029403 -0.067446 0.041724 -0.007204 -0.043040 -0.093696 31 C 0.082674 0.537659 -0.004221 -0.122930 0.016903 0.120703 32 H 0.000221 -0.000037 -0.000011 0.000089 0.008209 -0.073628 33 H 0.003488 -0.005667 -0.000725 0.000583 -0.105472 -0.010728 34 H 0.038747 -0.001304 0.000930 0.110360 -0.024900 0.049721 35 H -0.036852 -0.010168 0.000161 0.033384 0.000293 -0.005680 36 H -0.181241 0.000004 0.000000 -0.000355 -0.000329 0.000079 37 H 0.040987 -0.000002 0.000000 -0.000137 -0.000115 0.000106 38 H -0.001597 0.000000 0.000000 0.000037 0.000023 0.000009 39 H -0.000154 -0.000000 -0.000000 0.000185 0.000159 0.000128 40 H 0.001807 0.000050 0.000006 0.002686 -0.000914 -0.003087 41 H -0.001383 0.000751 -0.027400 0.009485 0.003670 -0.011417 42 H -0.000018 0.001306 -0.024078 -0.000091 0.000241 0.000341 43 H 0.000162 -0.016141 0.001660 -0.000311 -0.001881 -0.000723 44 H -0.022597 -0.017442 0.000003 0.008075 -0.079060 0.000903 45 H -0.109059 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13 C 0.000608 -0.107161 -0.050295 -0.004620 -0.000397 0.062005 14 C -0.007555 0.324859 0.017892 0.035426 -0.034643 -0.080727 15 C 0.000207 -0.056264 -0.020892 -0.000631 -0.003056 0.034131 16 C 0.071860 -0.379496 -0.710110 0.118949 0.038773 0.286254 17 C 0.024082 -1.470995 1.817034 0.084039 -0.096977 0.506107 18 C 0.364725 1.301744 -0.618126 -0.063927 -0.427505 -0.592853 19 C 23.733537 -1.897505 -1.238917 0.881022 -12.564754 0.777696 20 C -1.897505 9.311832 0.489151 -1.296753 0.712211 -2.743267 21 C -1.238917 0.489151 7.392163 0.417490 0.166736 -0.411135 22 C 0.881022 -1.296753 0.417490 9.490208 -0.997191 -1.338616 23 C -12.564754 0.712211 0.166736 -0.997191 15.824882 -0.176703 24 C 0.777696 -2.743267 -0.411135 -1.338616 -0.176703 10.939865 25 C -1.342175 1.065601 -0.891574 -0.832566 0.403105 -0.907197 26 C -0.000029 -0.087447 -0.010034 -0.006774 0.005947 -0.008584 27 C -0.000089 0.003323 0.001371 0.001165 -0.001732 0.006929 28 C 0.000002 0.003444 0.000291 0.000183 -0.000323 0.000958 29 C -0.000007 -0.000704 0.000122 -0.000016 0.000001 -0.000381 30 C 0.000013 0.001327 0.000066 0.000031 -0.000038 0.000978 31 C -0.000095 -0.026878 0.000834 -0.001831 0.000254 -0.003837 32 H 0.000027 -0.000166 -0.000173 0.000019 -0.000031 0.000088 33 H -0.000010 0.000181 -0.000056 -0.000036 -0.000018 0.000044 34 H -0.002743 0.001003 0.006387 -0.004914 0.028614 -0.020812 35 H -0.000401 0.020369 0.012598 -0.000192 -0.001752 -0.010927 36 H 0.006949 -0.067801 0.026890 0.007041 0.009416 0.016074 37 H 0.015584 -0.028963 0.402501 0.037690 -0.014784 -0.037989 38 H -0.090167 0.037072 -0.028759 0.300241 -0.001681 0.057330 39 H -0.100422 0.068632 0.031214 0.073010 -0.010166 0.234671 40 H 0.045704 -0.128890 -0.029435 -0.044893 -0.102733 0.150164 41 H 0.000071 -0.003544 -0.000420 -0.000268 -0.000122 0.001495 42 H -0.000000 0.000011 0.000002 0.000000 -0.000000 -0.000007 43 H 0.000000 -0.000036 -0.000022 -0.000001 0.000001 0.000023 44 H 0.000079 -0.007579 -0.004373 -0.001142 0.000455 0.000514 45 H 0.001848 0.015433 0.014236 0.005067 0.001453 0.002989 46 H -0.000471 0.010299 0.005905 0.001346 0.001479 -0.009535 47 H 0.000128 -0.003512 -0.003825 0.000369 -0.000476 0.002295 48 H -0.000028 0.000871 0.001283 -0.000069 -0.000291 -0.000686 25 26 27 28 29 30 1 S 0.534036 -0.029153 0.039845 -0.005457 0.006313 -0.029403 2 F 0.000065 -0.194498 0.072243 -0.008714 0.058640 -0.067446 3 F -0.000003 -0.083485 -0.215293 0.622297 -0.255196 0.041724 4 O -0.010163 -0.707400 0.197369 0.161724 0.023031 -0.007204 5 N -0.023598 -0.029553 0.354247 0.084564 0.052415 -0.043040 6 N 0.006441 0.234038 0.090304 -0.026740 0.042538 -0.093696 7 N -0.000571 -0.027001 -0.004692 0.023319 -0.018198 0.010634 8 N 0.204968 -0.241673 -0.061710 0.015339 -0.006683 -0.001464 9 N 0.030365 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C 0.001081 0.032869 0.037662 0.026063 -0.003375 0.008330 11 C 0.007050 -0.084555 0.026863 -0.133342 0.033983 0.103806 12 C -0.050477 -3.354411 -3.351065 0.143565 -0.442489 -0.378211 13 C 0.179936 1.880502 -0.825140 2.350339 -1.494804 0.735138 14 C -0.212590 -2.846656 -0.583602 0.282232 -0.162041 -0.252223 15 C -0.005176 0.587046 -0.016054 0.107503 -0.056701 -0.041931 16 C -0.084560 -0.324005 -1.054575 -0.256066 0.197893 -0.560863 17 C -2.382924 0.028827 -0.066229 0.002351 -0.003172 0.011436 18 C 0.504095 -0.148349 0.111699 -0.008862 0.013712 -0.012598 19 C -1.342175 -0.000029 -0.000089 0.000002 -0.000007 0.000013 20 C 1.065601 -0.087447 0.003323 0.003444 -0.000704 0.001327 21 C -0.891574 -0.010034 0.001371 0.000291 0.000122 0.000066 22 C -0.832566 -0.006774 0.001165 0.000183 -0.000016 0.000031 23 C 0.403105 0.005947 -0.001732 -0.000323 0.000001 -0.000038 24 C -0.907197 -0.008584 0.006929 0.000958 -0.000381 0.000978 25 C 9.345272 0.051175 0.008515 -0.002443 -0.000701 -0.000718 26 C 0.051175 17.561277 -0.877782 -3.119640 -0.037984 -2.663063 27 C 0.008515 -0.877782 14.553061 -1.599374 -2.838279 2.745024 28 C -0.002443 -3.119640 -1.599374 13.438397 -2.069321 2.826664 29 C -0.000701 -0.037984 -2.838279 -2.069321 12.253660 -4.347363 30 C -0.000718 -2.663063 2.745024 2.826664 -4.347363 19.386248 31 C 0.005738 -0.363611 -1.142551 -5.864932 4.653689 -11.987482 32 H 0.000212 0.001322 0.000671 0.001114 -0.000659 0.000167 33 H 0.000723 -0.048777 -0.027965 -0.009595 0.010944 0.014462 34 H 0.065850 0.372161 -0.127721 -0.130504 0.059655 -0.057672 35 H -0.024614 -0.390924 0.032262 0.015605 0.019122 0.131886 36 H -0.051250 0.002196 -0.000640 -0.000089 0.000011 0.000074 37 H 0.015465 0.000426 0.000100 -0.000017 0.000002 0.000003 38 H 0.021645 -0.000063 0.000008 0.000002 -0.000000 0.000001 39 H -0.002851 -0.000894 0.000105 -0.000001 -0.000013 0.000018 40 H 0.369428 -0.007756 0.004835 0.005419 -0.000434 0.000337 41 H 0.001022 -0.019415 0.575284 -0.202918 -0.232155 0.149779 42 H -0.000032 0.099560 -0.117943 -0.223922 0.603977 -0.160699 43 H 0.000082 0.005062 0.089228 0.099850 -0.215035 0.794013 44 H 0.001877 0.042062 0.001498 -0.014943 0.035378 -0.066183 45 H -0.039035 -0.149451 -0.015779 0.026474 -0.018985 0.024160 46 H 0.006596 -0.064205 0.023703 0.001088 0.004462 -0.011289 47 H -0.003274 0.046557 0.000924 0.008025 -0.001621 -0.004434 48 H -0.004115 0.035764 0.013489 -0.030956 0.003479 0.053728 31 32 33 34 35 36 1 S 0.082674 0.000221 0.003488 0.038747 -0.036852 -0.181241 2 F 0.537659 -0.000037 -0.005667 -0.001304 -0.010168 0.000004 3 F -0.004221 -0.000011 -0.000725 0.000930 0.000161 0.000000 4 O -0.122930 0.000089 0.000583 0.110360 0.033384 -0.000355 5 N 0.016903 0.008209 -0.105472 -0.024900 0.000293 -0.000329 6 N 0.120703 -0.073628 -0.010728 0.049721 -0.005680 0.000079 7 N -0.043483 -0.074884 -0.073479 -0.002488 0.000618 0.000021 8 N -0.108295 -0.000420 0.000984 0.004593 0.023370 0.019582 9 N 0.000000 0.000000 0.000000 0.000016 0.000001 -0.000045 10 C -0.093927 0.443922 0.038467 -0.016541 -0.002102 0.000004 11 C 0.099654 0.018594 0.464650 0.032197 0.001495 -0.000582 12 C -0.597989 -0.008081 0.040552 -0.078234 0.107609 -0.008882 13 C -7.740991 0.010965 -0.033843 -0.260137 -0.302331 -0.004843 14 C -0.954201 0.000462 0.033533 -0.253419 0.422382 -0.016821 15 C -0.491532 0.000467 -0.013212 -0.169549 -0.278480 0.008190 16 C 1.587293 -0.001242 0.011683 -0.002366 -0.054445 0.080737 17 C -0.030559 -0.000367 -0.003873 -0.102573 -0.092535 0.616937 18 C 0.209703 0.000500 0.007258 0.082200 0.314476 -0.222783 19 C -0.000095 0.000027 -0.000010 -0.002743 -0.000401 0.006949 20 C -0.026878 -0.000166 0.000181 0.001003 0.020369 -0.067801 21 C 0.000834 -0.000173 -0.000056 0.006387 0.012598 0.026890 22 C -0.001831 0.000019 -0.000036 -0.004914 -0.000192 0.007041 23 C 0.000254 -0.000031 -0.000018 0.028614 -0.001752 0.009416 24 C -0.003837 0.000088 0.000044 -0.020812 -0.010927 0.016074 25 C 0.005738 0.000212 0.000723 0.065850 -0.024614 -0.051250 26 C -0.363611 0.001322 -0.048777 0.372161 -0.390924 0.002196 27 C -1.142551 0.000671 -0.027965 -0.127721 0.032262 -0.000640 28 C -5.864932 0.001114 -0.009595 -0.130504 0.015605 -0.000089 29 C 4.653689 -0.000659 0.010944 0.059655 0.019122 0.000011 30 C -11.987482 0.000167 0.014462 -0.057672 0.131886 0.000074 31 C 29.093234 -0.004506 -0.014491 0.287799 0.064225 0.000592 32 H -0.004506 0.487444 0.000466 -0.002509 -0.000380 -0.000000 33 H -0.014491 0.000466 0.517514 0.003837 0.007338 -0.000070 34 H 0.287799 -0.002509 0.003837 0.828426 0.051306 -0.001370 35 H 0.064225 -0.000380 0.007338 0.051306 0.751619 -0.000568 36 H 0.000592 -0.000000 -0.000070 -0.001370 -0.000568 0.458250 37 H 0.000193 -0.000006 0.000012 0.000963 -0.000053 -0.013059 38 H -0.000014 0.000002 0.000000 -0.000262 0.000021 0.002190 39 H -0.000064 -0.000030 0.000004 0.002092 0.000157 -0.000442 40 H -0.009131 0.000292 -0.000088 -0.073593 -0.006711 0.001733 41 H 0.028394 0.000484 -0.003914 -0.050354 -0.009840 0.000048 42 H 0.107215 -0.000012 -0.000339 0.000720 -0.000773 0.000000 43 H -0.480727 0.000006 0.000389 -0.001022 -0.001567 0.000000 44 H 0.279445 -0.000126 -0.021341 0.004980 -0.034791 0.000730 45 H -0.145229 -0.000785 0.003721 -0.005601 0.031980 0.001875 46 H -0.021428 -0.000082 0.000388 0.028175 0.019590 0.000129 47 H -0.025938 0.000022 -0.000418 -0.013675 -0.045425 0.000033 48 H 0.056251 0.000022 -0.001492 -0.008862 -0.006360 0.000444 37 38 39 40 41 42 1 S 0.040987 -0.001597 -0.000154 0.001807 -0.001383 -0.000018 2 F -0.000002 0.000000 -0.000000 0.000050 0.000751 0.001306 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027400 -0.024078 4 O -0.000137 0.000037 0.000185 0.002686 0.009485 -0.000091 5 N -0.000115 0.000023 0.000159 -0.000914 0.003670 0.000241 6 N 0.000106 0.000009 0.000128 -0.003087 -0.011417 0.000341 7 N -0.000012 -0.000000 0.000001 -0.000041 0.001735 -0.000184 8 N -0.000774 -0.000625 -0.001440 0.014696 -0.005323 -0.000002 9 N 0.000151 -0.000428 0.000611 -0.000638 -0.000000 0.000000 10 C -0.000010 0.000002 -0.000036 0.001430 -0.004243 0.000012 11 C 0.000202 -0.000001 0.000056 -0.001405 -0.006674 0.000620 12 C 0.000459 -0.000184 0.001033 -0.016511 -0.000832 -0.001929 13 C 0.003118 -0.000035 -0.002609 0.075755 0.049951 0.011815 14 C 0.000525 0.000189 0.003064 -0.022912 -0.018221 -0.003194 15 C -0.001632 0.000106 -0.000752 0.029316 0.023655 0.001744 16 C -0.031747 0.001061 -0.001036 0.008469 0.008228 0.002195 17 C -0.087082 0.022788 -0.001568 0.092962 0.004260 0.000035 18 C 0.027743 -0.015885 -0.002739 -0.032528 -0.007451 0.000014 19 C 0.015584 -0.090167 -0.100422 0.045704 0.000071 -0.000000 20 C -0.028963 0.037072 0.068632 -0.128890 -0.003544 0.000011 21 C 0.402501 -0.028759 0.031214 -0.029435 -0.000420 0.000002 22 C 0.037690 0.300241 0.073010 -0.044893 -0.000268 0.000000 23 C -0.014784 -0.001681 -0.010166 -0.102733 -0.000122 -0.000000 24 C -0.037989 0.057330 0.234671 0.150164 0.001495 -0.000007 25 C 0.015465 0.021645 -0.002851 0.369428 0.001022 -0.000032 26 C 0.000426 -0.000063 -0.000894 -0.007756 -0.019415 0.099560 27 C 0.000100 0.000008 0.000105 0.004835 0.575284 -0.117943 28 C -0.000017 0.000002 -0.000001 0.005419 -0.202918 -0.223922 29 C 0.000002 -0.000000 -0.000013 -0.000434 -0.232155 0.603977 30 C 0.000003 0.000001 0.000018 0.000337 0.149779 -0.160699 31 C 0.000193 -0.000014 -0.000064 -0.009131 0.028394 0.107215 32 H -0.000006 0.000002 -0.000030 0.000292 0.000484 -0.000012 33 H 0.000012 0.000000 0.000004 -0.000088 -0.003914 -0.000339 34 H 0.000963 -0.000262 0.002092 -0.073593 -0.050354 0.000720 35 H -0.000053 0.000021 0.000157 -0.006711 -0.009840 -0.000773 36 H -0.013059 0.002190 -0.000442 0.001733 0.000048 0.000000 37 H 0.578564 -0.031148 0.004201 -0.008444 0.000008 -0.000000 38 H -0.031148 0.510325 -0.004753 0.005011 -0.000002 0.000000 39 H 0.004201 -0.004753 0.510838 -0.034435 -0.000095 0.000000 40 H -0.008444 0.005011 -0.034435 0.600763 0.003318 -0.000005 41 H 0.000008 -0.000002 -0.000095 0.003318 0.513720 -0.006647 42 H -0.000000 0.000000 0.000000 -0.000005 -0.006647 0.498358 43 H -0.000000 0.000000 -0.000000 0.000013 0.003978 -0.021243 44 H -0.000012 -0.000018 -0.000020 -0.000113 0.002818 0.000089 45 H -0.001950 0.000145 0.000072 -0.003512 -0.002338 -0.000220 46 H 0.000175 -0.000043 0.000483 -0.009339 -0.008109 -0.000042 47 H -0.000260 0.000027 -0.000135 0.004360 0.002035 0.000179 48 H -0.000049 0.000003 -0.000010 0.000674 0.003705 -0.000621 43 44 45 46 47 48 1 S 0.000162 -0.022597 -0.109059 0.012548 -0.026024 -0.017999 2 F -0.016141 -0.017442 -0.002039 -0.002002 0.002212 -0.002869 3 F 0.001660 0.000003 -0.000116 -0.000024 -0.000120 -0.000452 4 O -0.000311 0.008075 -0.000459 0.006474 0.000534 0.000644 5 N -0.001881 -0.079060 0.040318 -0.003912 0.000696 0.002303 6 N -0.000723 0.000903 -0.011330 0.001763 -0.000359 -0.001055 7 N -0.000030 0.002602 0.008772 -0.000016 0.000056 0.000244 8 N -0.000095 -0.004038 0.016159 0.019952 -0.009856 0.015390 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000131 -0.023395 -0.010804 -0.000653 0.000248 0.000123 11 C 0.002682 -0.028115 0.030654 0.001560 -0.001305 -0.005431 12 C -0.004286 0.410713 0.498241 0.013383 -0.015989 -0.033194 13 C 0.018463 -0.048578 -0.225111 -0.111327 0.025515 -0.080170 14 C -0.005631 -0.194378 0.187270 0.065128 -0.076495 -0.128472 15 C 0.003500 0.030638 -0.042179 0.388242 0.497804 0.467704 16 C -0.012189 0.090350 -0.006160 -0.037954 0.040652 -0.014707 17 C 0.000062 0.038076 0.117496 -0.025649 0.042629 0.009672 18 C -0.000875 -0.108868 -0.078924 0.050431 -0.112652 0.021837 19 C 0.000000 0.000079 0.001848 -0.000471 0.000128 -0.000028 20 C -0.000036 -0.007579 0.015433 0.010299 -0.003512 0.000871 21 C -0.000022 -0.004373 0.014236 0.005905 -0.003825 0.001283 22 C -0.000001 -0.001142 0.005067 0.001346 0.000369 -0.000069 23 C 0.000001 0.000455 0.001453 0.001479 -0.000476 -0.000291 24 C 0.000023 0.000514 0.002989 -0.009535 0.002295 -0.000686 25 C 0.000082 0.001877 -0.039035 0.006596 -0.003274 -0.004115 26 C 0.005062 0.042062 -0.149451 -0.064205 0.046557 0.035764 27 C 0.089228 0.001498 -0.015779 0.023703 0.000924 0.013489 28 C 0.099850 -0.014943 0.026474 0.001088 0.008025 -0.030956 29 C -0.215035 0.035378 -0.018985 0.004462 -0.001621 0.003479 30 C 0.794013 -0.066183 0.024160 -0.011289 -0.004434 0.053728 31 C -0.480727 0.279445 -0.145229 -0.021428 -0.025938 0.056251 32 H 0.000006 -0.000126 -0.000785 -0.000082 0.000022 0.000022 33 H 0.000389 -0.021341 0.003721 0.000388 -0.000418 -0.001492 34 H -0.001022 0.004980 -0.005601 0.028175 -0.013675 -0.008862 35 H -0.001567 -0.034791 0.031980 0.019590 -0.045425 -0.006360 36 H 0.000000 0.000730 0.001875 0.000129 0.000033 0.000444 37 H -0.000000 -0.000012 -0.001950 0.000175 -0.000260 -0.000049 38 H 0.000000 -0.000018 0.000145 -0.000043 0.000027 0.000003 39 H -0.000000 -0.000020 0.000072 0.000483 -0.000135 -0.000010 40 H 0.000013 -0.000113 -0.003512 -0.009339 0.004360 0.000674 41 H 0.003978 0.002818 -0.002338 -0.008109 0.002035 0.003705 42 H -0.021243 0.000089 -0.000220 -0.000042 0.000179 -0.000621 43 H 0.507998 -0.001657 0.000595 -0.000135 0.000285 -0.000442 44 H -0.001657 0.584923 -0.076624 -0.002599 0.004038 0.000927 45 H 0.000595 -0.076624 0.613605 0.002701 -0.004550 -0.000029 46 H -0.000135 -0.002599 0.002701 0.498145 -0.035597 -0.028281 47 H 0.000285 0.004038 -0.004550 -0.035597 0.566020 -0.024903 48 H -0.000442 0.000927 -0.000029 -0.028281 -0.024903 0.546431 Mulliken charges: 1 1 S -0.338113 2 F -0.119857 3 F -0.170141 4 O -0.015710 5 N 0.192855 6 N -0.002861 7 N -0.158835 8 N 0.441639 9 N -0.203467 10 C -0.042162 11 C -0.157057 12 C -1.246082 13 C 0.400943 14 C -0.061805 15 C -0.795781 16 C 0.307911 17 C -0.054195 18 C -0.570200 19 C -1.812049 20 C 0.880942 21 C -0.381286 22 C -0.654226 23 C 2.211046 24 C -0.742527 25 C 0.042265 26 C 0.940380 27 C -0.063513 28 C -0.538653 29 C 0.133290 30 C -0.253026 31 C -0.951577 32 H 0.192347 33 H 0.214392 34 H 0.352397 35 H 0.256005 36 H 0.310942 37 H 0.129066 38 H 0.217425 39 H 0.233934 40 H 0.118322 41 H 0.235190 42 H 0.233570 43 H 0.236129 44 H 0.216821 45 H 0.305012 46 H 0.208544 47 H 0.165202 48 H 0.156556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338113 2 F -0.119857 3 F -0.170141 4 O 0.336687 5 N 0.192855 6 N -0.002861 7 N -0.158835 8 N 0.441639 9 N -0.203467 10 C 0.150184 11 C 0.057335 12 C -0.724249 13 C 0.400943 14 C 0.194199 15 C -0.265480 16 C 0.307911 17 C 0.256747 18 C -0.570200 19 C -1.812049 20 C 0.880942 21 C -0.252220 22 C -0.436801 23 C 2.211046 24 C -0.508593 25 C 0.160587 26 C 0.940380 27 C 0.171677 28 C -0.538653 29 C 0.366860 30 C -0.016897 31 C -0.951577 APT charges: 1 1 S -0.143106 2 F -0.614159 3 F -0.658694 4 O -0.809465 5 N -0.329114 6 N -0.290011 7 N -0.578077 8 N -0.665137 9 N -0.550611 10 C 0.270110 11 C 0.361194 12 C 0.285313 13 C 0.578248 14 C 0.009516 15 C -0.007628 16 C 0.425871 17 C -0.066307 18 C 0.160195 19 C 0.431010 20 C 0.292658 21 C -0.184426 22 C 0.047473 23 C -0.096720 24 C 0.069920 25 C -0.191931 26 C -0.033157 27 C -0.143690 28 C 0.676071 29 C -0.096204 30 C -0.052774 31 C 0.508355 32 H 0.076019 33 H 0.098440 34 H 0.476654 35 H 0.018990 36 H 0.111915 37 H 0.058849 38 H 0.064125 39 H 0.065993 40 H 0.085800 41 H 0.139193 42 H 0.087576 43 H 0.081955 44 H 0.019841 45 H 0.008007 46 H 0.021859 47 H -0.007549 48 H -0.012390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.143106 2 F -0.614159 3 F -0.658694 4 O -0.332811 5 N -0.329114 6 N -0.290011 7 N -0.578077 8 N -0.665137 9 N -0.550611 10 C 0.346128 11 C 0.459634 12 C 0.313161 13 C 0.578248 14 C 0.028507 15 C -0.005708 16 C 0.425871 17 C 0.045608 18 C 0.160195 19 C 0.431010 20 C 0.292658 21 C -0.125577 22 C 0.111597 23 C -0.096720 24 C 0.135912 25 C -0.106131 26 C -0.033157 27 C -0.004497 28 C 0.676071 29 C -0.008628 30 C 0.029181 31 C 0.508355 Electronic spatial extent (au): = 100248.4674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2563 Y= 0.5676 Z= -2.8882 Tot= 10.6703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.2184 YY= -203.4976 ZZ= -233.0163 XY= -82.8972 XZ= -76.7899 YZ= -4.4617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6924 YY= 10.4131 ZZ= -19.1055 XY= -82.8972 XZ= -76.7899 YZ= -4.4617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.5975 YYY= -5281.3128 ZZZ= -3911.4034 XYY= -874.6033 XXY= -1712.4655 XXZ= -1219.9075 XZZ= -888.6097 YZZ= -1553.1401 YYZ= -1215.6342 XYZ= -461.2446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4136.3878 YYYY= -97197.5281 ZZZZ= -59241.2451 XXXY= -2130.9384 XXXZ= -2725.4322 YYYX= -10460.3214 YYYZ= -27675.5381 ZZZX= -11317.0775 ZZZY= -23832.9651 XXYY= -16501.2948 XXZZ= -10909.8871 YYZZ= -21963.2816 XXYZ= -8468.7913 YYXZ= -4168.8597 ZZXY= -4624.5742 N-N= 3.101153890754D+03 E-N=-1.041022280693D+04 KE= 1.789705459064D+03 Exact polarizability: 389.922 -53.286 294.983 43.531 -85.080 436.837 Approx polarizability: 561.441 -96.614 378.503 36.444 -88.697 541.663 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 --- -3.1528 -1.3779 -0.0013 -0.0004 0.0004 3.5573 Low frequencies --- 14.3196 21.9384 24.4400 Diagonal vibrational polarizability: 76.1944413 78.6304751 79.4075504 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 -- 14.3123 21.8287 24.4284 Red. masses -- 8.9785 3.8161 7.1349 Frc consts -- 0.0011 0.0011 0.0025 IR Inten -- 0.2276 0.0646 0.2500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.12 -0.07 0.01 0.01 -0.00 -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 0.06 -0.13 0.07 4 8 -0.04 -0.07 -0.06 -0.00 -0.00 -0.00 -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 -0.18 0.06 0.20 7 7 0.16 -0.19 0.12 -0.01 -0.02 0.05 0.09 -0.10 0.13 8 7 -0.03 -0.01 -0.04 -0.00 -0.02 -0.02 -0.04 0.04 -0.01 9 7 0.09 0.29 0.05 0.01 0.01 -0.01 0.12 0.01 -0.17 10 6 0.11 -0.24 0.10 -0.03 -0.01 0.06 -0.09 -0.02 0.25 11 6 0.13 -0.12 0.09 0.00 -0.02 0.02 0.11 -0.08 0.01 12 6 0.03 -0.06 0.02 -0.02 -0.01 -0.00 -0.08 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.05 0.04 0.01 14 6 -0.04 -0.00 -0.03 -0.00 -0.02 -0.02 -0.05 0.04 0.01 15 6 -0.07 0.02 -0.07 0.01 -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 0.02 -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 0.01 0.01 -0.01 0.09 0.02 -0.13 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 0.02 -0.03 21 6 -0.03 0.02 -0.03 0.12 0.22 0.01 0.02 -0.04 -0.03 22 6 -0.00 0.09 -0.01 0.12 0.22 0.02 0.05 -0.04 -0.06 23 6 0.03 0.15 0.01 0.01 0.01 -0.01 0.06 0.02 -0.10 24 6 0.04 0.13 0.01 -0.10 -0.20 -0.04 0.04 0.08 -0.10 25 6 0.01 0.07 -0.01 -0.10 -0.20 -0.04 0.01 0.08 -0.06 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 0.06 -0.12 -0.03 30 6 -0.01 0.12 0.05 0.00 0.00 -0.00 0.04 -0.09 -0.08 31 6 -0.01 0.07 0.04 -0.00 -0.01 -0.01 0.01 -0.04 -0.06 32 1 0.11 -0.31 0.11 -0.05 -0.01 0.08 -0.16 -0.01 0.37 33 1 0.16 -0.06 0.10 0.02 -0.02 0.01 0.24 -0.12 -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 -0.01 -0.03 -0.02 -0.05 0.05 0.01 36 1 -0.07 -0.14 -0.08 0.02 0.02 0.00 0.01 0.06 0.03 37 1 -0.06 -0.01 -0.05 0.21 0.39 0.03 0.01 -0.09 -0.00 38 1 -0.01 0.10 -0.01 0.21 0.39 0.04 0.06 -0.09 -0.06 39 1 0.07 0.18 0.02 -0.19 -0.36 -0.06 0.05 0.12 -0.12 40 1 0.02 0.06 -0.01 -0.19 -0.35 -0.06 0.00 0.13 -0.06 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 0.02 0.03 0.01 0.09 -0.17 -0.04 43 1 0.01 0.16 0.08 0.00 -0.00 -0.01 0.06 -0.11 -0.12 44 1 0.06 -0.01 0.04 -0.02 -0.01 -0.01 -0.04 0.09 -0.13 45 1 0.00 -0.09 0.01 -0.04 -0.02 -0.01 -0.18 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 -0.03 -0.06 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 -- 33.1378 34.6125 46.4829 Red. masses -- 7.2667 10.9979 7.4500 Frc consts -- 0.0047 0.0078 0.0095 IR Inten -- 2.0135 0.6561 0.4458 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 0.09 -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 0.10 0.20 8 7 0.08 0.01 -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 -0.04 10 6 -0.04 -0.03 0.18 0.04 -0.16 -0.12 -0.05 -0.05 0.06 11 6 0.14 -0.09 -0.02 0.03 -0.11 -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 -0.05 -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 -0.04 -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 -0.08 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 -0.05 -0.02 22 6 -0.05 -0.02 0.04 -0.00 -0.04 0.01 -0.03 -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 -0.02 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 0.05 -0.10 0.11 0.20 0.08 -0.00 -0.02 -0.03 29 6 -0.15 0.01 -0.07 0.07 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 0.28 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 -0.06 0.04 -0.06 -0.09 -0.02 38 1 -0.10 -0.04 0.03 -0.01 -0.08 0.01 -0.03 -0.06 -0.03 39 1 0.04 0.02 0.11 0.02 0.08 -0.02 0.02 0.08 -0.03 40 1 0.12 0.07 0.07 0.01 0.10 0.02 -0.00 0.06 -0.02 41 1 0.00 0.09 -0.12 0.08 0.18 0.08 -0.00 -0.07 -0.06 42 1 -0.20 0.01 -0.08 0.12 0.20 0.07 0.00 0.05 0.01 43 1 -0.18 -0.07 -0.02 -0.05 -0.10 -0.04 0.03 0.06 0.04 44 1 0.01 0.03 -0.09 -0.01 -0.02 -0.07 -0.02 -0.14 0.05 45 1 -0.07 0.02 -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 -- 58.4305 65.8984 76.9153 Red. masses -- 7.5384 5.9154 5.9247 Frc consts -- 0.0152 0.0151 0.0207 IR Inten -- 2.2111 0.4408 0.3714 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 0.05 -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 0.02 0.01 -0.03 -0.06 -0.06 -0.03 -0.03 -0.00 -0.04 6 7 -0.07 0.21 0.10 -0.11 0.08 0.06 -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 0.27 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 -0.08 -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 -0.09 -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 0.05 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 0.02 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 -0.32 -0.31 0.01 -0.27 -0.21 -0.01 0.06 0.01 34 1 0.02 -0.06 -0.02 -0.03 -0.09 -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 -0.07 -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 -- 85.8018 106.1274 142.0003 Red. masses -- 5.4826 5.8970 5.8948 Frc consts -- 0.0238 0.0391 0.0700 IR Inten -- 0.0044 0.1233 3.6510 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 0.00 -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 0.03 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 -0.00 -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 0.15 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 -0.04 -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 0.15 -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 -0.08 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 0.05 -0.20 0.13 -0.30 0.27 -0.12 13 14 15 A A A Frequencies -- 149.1536 157.1274 170.0358 Red. masses -- 7.9298 8.2474 7.4009 Frc consts -- 0.1039 0.1200 0.1261 IR Inten -- 7.1570 2.3429 1.5855 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 0.15 0.32 0.04 -0.04 -0.19 0.04 -0.21 0.07 -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 0.22 0.03 0.01 -0.02 -0.04 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 0.06 -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 0.16 -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 -0.17 -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 -0.19 -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 0.02 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 -0.09 -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 0.02 -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 -- 185.3218 202.1575 216.4687 Red. masses -- 4.9149 2.8459 1.4828 Frc consts -- 0.0995 0.0685 0.0409 IR Inten -- 1.1169 5.2406 0.5023 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 -0.01 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 -0.09 -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 -0.01 -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 0.00 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 0.11 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 -0.01 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 0.01 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 0.24 -0.08 0.09 -0.39 0.17 -0.06 0.54 0.03 -0.06 19 20 21 A A A Frequencies -- 224.3387 251.3510 272.4566 Red. masses -- 5.6966 6.2661 7.4871 Frc consts -- 0.1689 0.2332 0.3275 IR Inten -- 1.9717 0.1673 0.8165 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 -0.03 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 -0.00 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 -0.03 -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 0.02 -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 0.01 -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 -- 282.2972 284.8068 290.5528 Red. masses -- 5.0704 7.3425 4.9199 Frc consts -- 0.2381 0.3509 0.2447 IR Inten -- 0.2197 0.9446 4.5623 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 -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 -0.06 -0.13 -0.08 -0.08 -0.17 -0.12 -0.01 0.16 0.20 5 7 -0.06 0.20 0.07 -0.07 0.18 0.05 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 -0.03 0.11 -0.01 -0.02 -0.04 0.02 -0.01 8 7 -0.05 -0.15 -0.06 0.05 0.09 0.02 -0.02 -0.01 -0.06 9 7 0.06 0.05 0.04 -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 0.03 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 0.03 0.03 14 6 -0.02 -0.04 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 -0.03 15 6 -0.11 -0.16 0.13 0.01 -0.04 -0.00 -0.16 -0.15 0.13 16 6 -0.01 -0.05 -0.03 -0.00 -0.03 -0.00 -0.03 -0.02 -0.05 17 6 -0.04 -0.01 -0.05 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 -0.11 -0.03 0.01 -0.03 -0.04 21 6 0.06 0.09 0.03 -0.11 -0.18 -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 0.04 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 0.02 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 0.00 0.01 0.01 -0.00 -0.02 32 1 0.11 -0.13 -0.06 0.08 -0.14 -0.05 0.03 0.14 -0.02 33 1 0.06 0.23 0.06 0.05 0.21 0.04 -0.04 -0.13 0.03 34 1 -0.07 -0.15 -0.09 -0.03 -0.09 -0.07 -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 0.07 -0.04 0.17 0.29 0.14 0.04 0.26 0.01 37 1 0.10 0.13 0.06 -0.19 -0.29 -0.09 -0.03 -0.11 -0.04 38 1 0.03 -0.03 0.01 -0.04 0.03 -0.01 -0.03 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 -0.29 -0.06 0.03 -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 0.09 47 1 -0.04 -0.18 0.41 0.03 -0.07 0.00 -0.13 -0.13 0.39 48 1 -0.35 -0.33 0.08 0.01 -0.06 -0.01 -0.36 -0.33 0.08 25 26 27 A A A Frequencies -- 312.5012 338.3234 376.8619 Red. masses -- 7.2475 8.7723 4.2774 Frc consts -- 0.4170 0.5916 0.3579 IR Inten -- 4.3624 5.2474 4.0313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.07 -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 0.05 -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 -0.06 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.09 13 6 0.10 0.00 -0.07 -0.20 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 -0.10 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 -0.03 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 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.14 0.05 0.07 0.00 44 1 -0.03 -0.11 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 -0.14 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 -- 387.0576 395.1069 404.2506 Red. masses -- 4.3924 2.6874 6.6985 Frc consts -- 0.3877 0.2472 0.6450 IR Inten -- 3.5570 3.2070 8.6820 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 0.03 -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 0.10 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 0.05 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 0.02 44 1 -0.12 -0.09 0.41 -0.15 -0.14 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 -0.11 -0.09 0.02 -0.01 -0.02 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 407.7091 434.8797 463.8044 Red. masses -- 2.9191 5.4454 12.5893 Frc consts -- 0.2859 0.6068 1.5956 IR Inten -- 0.0386 2.2593 1.3916 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 0.24 -0.00 0.01 0.00 9 7 -0.00 0.00 -0.00 0.03 0.05 -0.05 0.01 0.03 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 0.09 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 0.03 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 0.11 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 0.02 38 1 0.20 0.39 0.05 -0.01 0.23 -0.05 0.05 0.08 0.02 39 1 -0.22 -0.40 -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 -- 470.3463 482.4228 535.0909 Red. masses -- 5.5427 3.2886 5.8967 Frc consts -- 0.7224 0.4509 0.9947 IR Inten -- 0.7297 5.3516 11.1500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -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 -0.07 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 0.07 -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 -0.05 0.04 -0.04 30 6 0.03 0.03 0.01 -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 0.36 0.16 35 1 -0.01 -0.03 0.14 0.02 -0.04 -0.02 -0.08 -0.04 0.08 36 1 -0.18 -0.07 -0.04 -0.05 -0.01 0.01 -0.06 -0.05 0.03 37 1 -0.06 -0.12 -0.11 0.00 -0.01 -0.03 -0.05 0.04 -0.10 38 1 -0.24 -0.38 -0.09 -0.03 -0.04 -0.01 -0.18 0.12 -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 0.04 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 -- 540.1027 567.7435 570.7772 Red. masses -- 4.7741 4.4637 3.0772 Frc consts -- 0.8205 0.8477 0.5907 IR Inten -- 17.9444 16.4752 4.0777 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 -0.00 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 0.01 0.08 -0.01 0.01 -0.10 -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 -0.08 0.01 -0.10 0.15 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 0.09 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 0.06 -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 -0.03 -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 0.00 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 0.03 -0.04 0.06 0.07 34 1 0.29 0.33 0.09 -0.03 0.20 0.09 0.12 0.41 0.24 35 1 -0.11 -0.03 0.04 -0.03 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 0.01 -0.01 37 1 0.01 -0.05 0.06 0.22 0.37 0.04 -0.07 -0.14 0.01 38 1 0.10 -0.05 0.10 0.11 0.20 0.05 -0.02 -0.11 -0.02 39 1 0.09 -0.05 0.09 0.11 0.19 0.06 -0.03 -0.09 -0.03 40 1 0.03 -0.05 0.03 0.22 0.36 0.05 -0.09 -0.13 -0.01 41 1 0.13 0.07 -0.24 0.06 -0.05 -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 0.38 -0.08 -0.04 0.12 -0.14 -0.20 -0.02 44 1 -0.03 0.09 0.06 -0.02 -0.04 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 0.07 0.01 0.01 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 -- 573.6292 581.7045 593.2954 Red. masses -- 6.2130 4.4999 1.3378 Frc consts -- 1.2045 0.8971 0.2774 IR Inten -- 0.6833 3.8800 157.8950 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 -0.07 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 0.00 -0.00 -0.01 9 7 0.07 -0.00 -0.12 0.01 -0.06 -0.03 -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 0.01 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 -0.02 0.16 0.16 -0.01 0.01 0.00 20 6 -0.04 0.05 0.10 -0.10 -0.09 0.03 -0.00 -0.00 0.01 21 6 -0.04 0.01 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 -0.00 -0.00 24 6 0.15 -0.06 -0.14 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 -0.05 -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 0.01 30 6 -0.03 -0.01 0.05 0.05 0.01 -0.06 -0.02 0.00 -0.05 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 -0.16 -0.12 0.14 -0.01 0.02 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 -0.12 0.21 0.11 0.26 0.15 0.00 0.00 0.01 38 1 0.21 -0.18 -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 -0.21 0.01 0.04 0.02 0.31 0.08 -0.01 0.01 0.00 41 1 0.11 0.08 0.01 -0.13 -0.06 -0.00 0.01 0.04 0.05 42 1 0.04 0.21 0.11 -0.03 -0.23 -0.14 0.12 0.09 0.04 43 1 0.02 0.09 0.11 0.01 -0.09 -0.12 0.03 0.04 -0.07 44 1 -0.00 0.02 0.06 0.01 -0.00 -0.09 0.02 -0.04 -0.05 45 1 0.05 -0.06 -0.02 -0.10 0.13 0.07 -0.02 0.02 -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 -0.04 -0.15 -0.07 0.05 0.17 0.08 -0.01 -0.06 -0.01 43 44 45 A A A Frequencies -- 622.9164 634.7327 648.6965 Red. masses -- 4.0047 5.7443 4.1981 Frc consts -- 0.9155 1.3635 1.0408 IR Inten -- 1.3911 2.7034 6.8023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 0.01 0.17 -0.06 -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 -0.01 -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 0.01 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 -0.07 -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 0.01 -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 -0.09 -0.12 0.23 -0.37 -0.33 34 1 0.13 0.28 0.18 0.30 0.09 0.08 -0.07 0.08 0.06 35 1 0.07 -0.12 -0.02 -0.01 0.13 -0.22 0.13 0.04 -0.06 36 1 0.23 0.41 0.15 -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 -0.20 -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 -0.10 -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 0.02 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 -- 660.4089 666.9350 690.6338 Red. masses -- 6.7287 3.8729 3.6007 Frc consts -- 1.7291 1.0150 1.0119 IR Inten -- 5.2687 23.2786 28.1589 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 -0.00 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 -0.05 -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 0.02 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 0.04 0.06 -0.35 0.55 0.50 33 1 0.17 -0.22 -0.20 -0.29 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 0.13 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 0.00 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 -0.14 -0.23 -0.10 -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 0.10 -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 -0.06 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 -- 700.9482 709.7274 733.4882 Red. masses -- 5.6527 5.8267 1.8052 Frc consts -- 1.6364 1.7292 0.5722 IR Inten -- 12.2077 23.9137 17.0782 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 0.03 -0.04 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 -0.05 -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 -0.18 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 -0.00 34 1 0.02 0.18 0.09 -0.23 -0.12 -0.11 -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 0.00 0.01 0.21 0.81 0.29 37 1 -0.01 0.03 -0.03 0.01 0.04 -0.01 -0.10 -0.19 -0.02 38 1 0.13 0.31 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 -- 736.5811 757.5629 765.6026 Red. masses -- 3.8528 4.9206 6.1618 Frc consts -- 1.2316 1.6638 2.1280 IR Inten -- 9.1407 33.9643 41.8868 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 -0.03 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 -0.46 -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 0.07 0.14 43 1 0.27 0.40 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 0.00 -0.03 0.01 -0.03 -0.03 55 56 57 A A A Frequencies -- 769.8437 778.6025 785.3361 Red. masses -- 2.4431 5.2656 3.6039 Frc consts -- 0.8531 1.8808 1.3096 IR Inten -- 39.3658 3.6980 9.6764 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 -0.14 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 -0.01 -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 -0.01 48 1 0.01 -0.02 -0.00 -0.04 0.27 0.12 0.15 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.5537 845.3046 850.7103 Red. masses -- 1.5154 1.9552 2.0953 Frc consts -- 0.6189 0.8231 0.8934 IR Inten -- 48.2965 21.1109 7.0471 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 0.08 -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 0.03 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 -0.03 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 0.06 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 0.22 0.21 -0.15 0.21 37 1 -0.01 -0.00 -0.00 0.33 0.50 0.07 -0.17 -0.42 -0.04 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 -- 859.1930 867.9566 874.7094 Red. masses -- 1.4778 1.7496 3.9741 Frc consts -- 0.6428 0.7766 1.7915 IR Inten -- 24.2625 40.6862 17.5809 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 0.00 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 0.02 -0.00 0.00 -0.00 -0.00 0.16 -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 -0.06 -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 -0.14 0.25 0.18 34 1 -0.02 0.01 0.02 -0.00 -0.01 -0.00 0.11 -0.06 -0.11 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 0.05 -0.02 -0.02 -0.01 39 1 -0.01 -0.03 -0.00 0.32 0.56 0.08 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 0.06 0.00 -0.00 -0.00 0.23 -0.25 -0.45 45 1 0.04 -0.03 -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 -- 894.6216 914.7938 921.1929 Red. masses -- 1.4076 1.6021 4.6042 Frc consts -- 0.6638 0.7899 2.3020 IR Inten -- 9.1695 25.7468 6.5879 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 0.01 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 -0.14 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 -0.02 -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 -0.05 -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 0.32 0.09 42 1 -0.00 -0.00 0.01 0.09 0.17 0.08 0.03 0.08 0.05 43 1 0.01 -0.00 -0.01 -0.01 -0.07 -0.04 0.00 -0.05 -0.05 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.12 0.02 -0.00 -0.03 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 -0.00 -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 -- 936.4225 956.5978 972.2248 Red. masses -- 2.8151 1.3791 5.7563 Frc consts -- 1.4544 0.7435 3.2057 IR Inten -- 27.4289 3.2548 14.9523 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 -0.24 0.06 33 1 0.00 0.03 0.00 0.00 -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 0.17 0.08 -0.10 -0.17 0.01 42 1 -0.12 -0.16 0.11 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.24 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 -0.02 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 -- 976.0767 980.5796 996.1199 Red. masses -- 3.5518 1.3389 1.3594 Frc consts -- 1.9937 0.7585 0.7947 IR Inten -- 3.0428 0.0892 0.4170 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 0.03 0.05 0.04 -0.28 -0.52 -0.05 -0.14 -0.26 -0.03 38 1 -0.02 -0.08 0.04 0.30 0.57 0.07 0.14 0.27 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 -0.14 -0.27 -0.04 0.29 0.57 0.07 41 1 -0.11 -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 -- 1005.2606 1017.5809 1031.9813 Red. masses -- 2.8236 2.1396 3.1115 Frc consts -- 1.6812 1.3053 1.9524 IR Inten -- 18.0803 4.2814 16.6816 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 -0.15 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 0.01 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 0.01 -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 0.11 34 1 -0.17 0.07 0.03 0.17 -0.08 -0.00 0.08 -0.03 0.00 35 1 -0.31 -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 0.09 -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 0.05 0.05 -0.02 42 1 -0.01 0.11 -0.07 0.01 -0.01 0.08 -0.02 -0.01 0.01 43 1 -0.12 -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 0.14 0.18 48 1 -0.11 0.26 0.14 -0.24 -0.15 -0.08 -0.06 -0.20 -0.10 76 77 78 A A A Frequencies -- 1034.1477 1056.8387 1072.2414 Red. masses -- 3.2381 2.6274 2.5645 Frc consts -- 2.0404 1.7290 1.7371 IR Inten -- 57.6654 29.4139 70.9256 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 0.18 -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 0.00 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 -0.07 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 -0.02 -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 0.25 -0.19 -0.07 -0.15 0.11 -0.01 -0.03 0.02 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 0.02 -0.00 -0.01 -0.23 0.10 -0.09 0.66 -0.28 0.23 37 1 0.02 0.03 -0.28 0.00 0.03 -0.13 0.01 -0.05 0.18 38 1 -0.23 0.11 0.06 -0.08 0.04 -0.04 0.06 -0.03 0.05 39 1 0.02 0.04 -0.25 -0.05 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.26 0.10 0.07 -0.10 0.06 0.02 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 0.10 -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 0.08 -0.12 0.02 0.13 0.13 47 1 -0.00 -0.14 -0.20 -0.01 -0.17 -0.27 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 -- 1096.9151 1110.8693 1124.0384 Red. masses -- 3.1788 2.1482 1.9175 Frc consts -- 2.2535 1.5619 1.4274 IR Inten -- 43.3184 10.9369 2.9920 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 -0.04 -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 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.05 -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 0.11 -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 0.14 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 -- 1140.5564 1145.3190 1163.2856 Red. masses -- 1.4136 1.5354 2.0241 Frc consts -- 1.0834 1.1866 1.6138 IR Inten -- 13.8925 69.7436 34.7540 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 0.00 -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 0.03 -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 0.00 -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 -0.03 -0.02 0.03 0.03 0.02 85 86 87 A A A Frequencies -- 1171.0788 1186.6073 1200.1085 Red. masses -- 2.7136 2.3734 1.4469 Frc consts -- 2.1926 1.9689 1.2278 IR Inten -- 20.5231 145.1409 9.4135 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 0.02 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 0.08 -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 0.24 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 0.05 0.01 0.02 0.01 45 1 0.07 0.16 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 0.06 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 -- 1212.9621 1220.2180 1230.3286 Red. masses -- 2.1330 2.0726 2.1830 Frc consts -- 1.8490 1.8182 1.9469 IR Inten -- 37.1559 0.4129 1.4650 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 0.02 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 0.11 -0.04 -0.06 0.04 -0.01 -0.02 0.01 -0.00 -0.01 32 1 0.07 0.14 -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 0.00 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 -- 1233.4165 1258.8131 1267.5926 Red. masses -- 1.7134 2.7003 2.1752 Frc consts -- 1.5357 2.5210 2.0592 IR Inten -- 20.8843 2.1300 48.8294 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 0.04 -0.01 -0.04 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.05 0.02 0.04 -0.07 0.03 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 0.01 -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 -0.00 0.01 -0.00 13 6 -0.01 -0.00 -0.01 -0.06 0.03 -0.07 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 0.12 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 0.11 -0.02 -0.11 0.20 -0.09 -0.04 29 6 -0.00 -0.00 0.01 0.02 0.01 -0.06 0.06 -0.02 -0.03 30 6 0.01 -0.00 -0.00 -0.11 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 -0.11 -0.05 -0.06 0.04 0.00 0.01 -0.00 34 1 -0.05 0.02 0.00 -0.18 0.08 0.00 -0.23 0.10 0.01 35 1 -0.01 -0.02 -0.00 -0.09 -0.15 0.02 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 -0.46 42 1 -0.02 0.01 0.01 0.23 -0.10 -0.09 -0.39 0.22 -0.02 43 1 -0.01 -0.00 0.02 0.20 0.09 -0.59 -0.33 0.03 0.44 44 1 0.02 -0.03 -0.02 0.03 -0.04 -0.07 -0.00 0.01 0.01 45 1 0.08 0.13 0.03 -0.02 0.14 0.06 -0.00 -0.02 -0.01 46 1 0.00 0.01 0.01 0.03 0.06 0.01 -0.01 -0.03 -0.01 47 1 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.01 0.03 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 -- 1299.5101 1308.4476 1319.6720 Red. masses -- 4.8843 2.9954 1.5366 Frc consts -- 4.8598 3.0215 1.5767 IR Inten -- 20.1086 41.3292 4.4583 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 -0.05 -0.01 -0.01 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 0.13 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 0.00 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 0.07 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 0.02 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 -- 1325.3359 1331.0178 1342.7662 Red. masses -- 2.6167 5.1460 2.5270 Frc consts -- 2.7080 5.3715 2.6844 IR Inten -- 9.3453 1.7795 3.0035 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 0.01 -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 -0.06 7 7 0.01 0.00 0.01 0.09 0.02 0.04 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 0.00 0.01 -0.01 0.00 0.00 -0.02 9 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.03 -0.04 0.03 11 6 -0.01 -0.00 -0.00 -0.06 -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 -0.10 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 -0.01 0.01 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.01 0.00 0.21 -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 0.19 -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 0.05 31 6 -0.00 0.00 -0.00 -0.10 0.13 -0.21 -0.02 0.03 -0.04 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 0.08 0.18 0.16 36 1 -0.14 0.05 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.01 37 1 0.13 -0.12 0.37 -0.04 0.03 -0.11 0.03 -0.03 0.09 38 1 0.32 -0.17 0.00 -0.09 0.05 -0.01 0.10 -0.05 0.02 39 1 -0.12 0.13 -0.45 0.03 -0.03 0.11 -0.02 0.02 -0.09 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 -0.11 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 -0.16 -0.07 -0.03 0.29 0.34 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 -0.01 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 -- 1347.7908 1376.4181 1383.0906 Red. masses -- 1.9982 1.5442 1.3939 Frc consts -- 2.1386 1.7236 1.5710 IR Inten -- 4.8040 22.4335 11.5507 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 -0.02 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 -0.01 -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 0.08 -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 0.01 -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 0.10 -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 0.08 0.11 0.05 -0.10 -0.20 -0.17 0.24 0.47 0.32 45 1 -0.04 -0.03 -0.02 -0.07 -0.27 -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 -- 1391.3227 1408.2115 1426.0624 Red. masses -- 3.1833 1.2124 2.1610 Frc consts -- 3.6306 1.4166 2.5893 IR Inten -- 17.5770 7.7203 8.1555 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 -0.04 0.07 -0.11 -0.00 0.00 -0.00 0.05 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 -0.06 0.04 -0.01 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.09 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 -0.03 35 1 -0.01 -0.03 -0.04 -0.05 -0.03 0.12 0.22 0.21 -0.19 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 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 -0.28 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 0.18 0.03 0.06 0.03 -0.03 -0.11 -0.17 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 -- 1438.0123 1450.5302 1471.6467 Red. masses -- 2.9934 2.6034 2.1606 Frc consts -- 3.6470 3.2273 2.7569 IR Inten -- 18.9518 61.5897 93.7171 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 0.10 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 -0.00 -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 0.02 -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 -0.13 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 -0.01 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 -0.08 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 0.04 -0.01 0.25 -0.16 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 -0.36 -0.20 -0.19 0.18 45 1 -0.01 -0.01 -0.00 0.24 -0.21 0.03 0.10 0.52 0.14 46 1 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.00 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 -- 1487.5526 1490.6444 1494.4704 Red. masses -- 1.2931 1.1186 1.1336 Frc consts -- 1.6859 1.4644 1.4918 IR Inten -- 7.4623 4.3332 15.4235 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 -0.05 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 0.02 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 0.00 -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 -0.01 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -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 -0.02 -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 -0.01 -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 -0.07 0.05 0.00 0.01 0.02 0.01 46 1 -0.04 -0.05 -0.01 -0.31 -0.38 0.03 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 0.33 0.35 0.07 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1499.9941 1509.1796 1534.4977 Red. masses -- 2.6069 2.9980 6.2278 Frc consts -- 3.4559 4.0231 8.6400 IR Inten -- 5.4276 229.4472 42.5047 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 -0.11 -0.00 0.00 0.00 0.28 -0.20 0.32 17 6 -0.16 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 -0.06 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 0.13 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 0.11 -0.05 0.00 0.07 -0.03 0.00 -0.07 0.05 -0.00 35 1 0.01 0.00 0.05 -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 -0.07 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 0.31 -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 -0.40 -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 0.23 0.22 -0.32 -0.02 -0.03 0.00 -0.08 -0.06 0.16 47 1 -0.19 0.25 -0.07 0.03 -0.02 0.06 0.07 -0.09 0.09 48 1 0.15 -0.29 -0.07 0.04 0.04 0.01 -0.03 0.21 0.05 115 116 117 A A A Frequencies -- 1539.9421 1553.3681 1592.7756 Red. masses -- 3.8099 3.5229 6.7926 Frc consts -- 5.3232 5.0084 10.1531 IR Inten -- 89.7621 11.7013 0.4098 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 -0.06 -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 0.23 -0.09 0.07 0.15 -0.04 -0.05 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.08 -0.14 -0.24 0.09 0.28 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.15 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 -0.07 -0.25 24 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.05 -0.00 0.23 25 6 -0.01 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 0.40 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 0.03 -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 -- 1624.4754 1645.4846 1659.6597 Red. masses -- 6.9248 5.6774 8.1031 Frc consts -- 10.7667 9.0570 13.1505 IR Inten -- 18.4840 79.6462 2.6615 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 -0.15 -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 -0.07 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 -0.06 -0.26 42 1 -0.46 0.25 0.01 -0.00 0.00 0.00 -0.12 -0.00 0.20 43 1 -0.03 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 -- 2324.2221 3045.2210 3085.9929 Red. masses -- 12.6797 1.0345 1.0835 Frc consts -- 40.3565 5.6520 6.0794 IR Inten -- 164.6547 23.5110 0.5509 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 -0.00 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 0.53 -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 0.11 -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 -0.13 -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 -- 3094.5133 3111.6527 3126.4622 Red. masses -- 1.0601 1.1021 1.1026 Frc consts -- 5.9811 6.2871 6.3501 IR Inten -- 12.1605 29.5196 15.3769 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 0.60 0.00 0.00 -0.01 0.00 0.01 -0.03 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 0.15 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 -- 3147.1789 3185.8259 3194.3347 Red. masses -- 1.1067 1.0884 1.0900 Frc consts -- 6.4586 6.5086 6.5529 IR Inten -- 3.1400 5.3511 1.7460 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 -- 3199.7624 3202.2853 3212.4142 Red. masses -- 1.0895 1.0953 1.0962 Frc consts -- 6.5723 6.6174 6.6649 IR Inten -- 1.4963 4.6393 0.0898 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 -- 3212.6598 3230.7606 3248.4495 Red. masses -- 1.0939 1.0911 1.0965 Frc consts -- 6.6521 6.7103 6.8176 IR Inten -- 0.9789 10.8376 3.2637 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 0.19 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 0.16 0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.16 -0.03 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 -- 3256.8245 3257.8018 3601.3463 Red. masses -- 1.1003 1.0950 1.0673 Frc consts -- 6.8759 6.8472 8.1562 IR Inten -- 0.9385 5.3269 609.0821 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 -0.21 -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 -- 7973.57823******************** X 0.07993 0.96511 -0.24934 Y -0.51656 0.25403 0.81770 Z 0.85251 0.06344 0.51885 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): 0.22634 0.07066 0.06485 Zero-point vibrational energy 933939.4 (Joules/Mol) 223.21687 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.59 31.41 35.15 47.68 49.80 (Kelvin) 66.88 84.07 94.81 110.66 123.45 152.69 204.31 214.60 226.07 244.64 266.64 290.86 311.45 322.77 361.64 392.00 406.16 409.77 418.04 449.62 486.77 542.22 556.89 568.47 581.63 586.60 625.69 667.31 676.72 694.10 769.88 777.09 816.86 821.22 825.32 836.94 853.62 896.24 913.24 933.33 950.18 959.57 993.67 1008.51 1021.14 1055.33 1059.78 1089.96 1101.53 1107.63 1120.24 1129.92 1197.86 1216.20 1223.98 1236.19 1248.80 1258.51 1287.16 1316.18 1325.39 1347.30 1376.33 1398.81 1404.36 1410.84 1433.19 1446.35 1464.07 1484.79 1487.91 1520.56 1542.72 1578.22 1598.29 1617.24 1641.01 1647.86 1673.71 1684.92 1707.26 1726.69 1745.18 1755.62 1770.17 1774.61 1811.15 1823.78 1869.71 1882.56 1898.71 1906.86 1915.04 1931.94 1939.17 1980.36 1989.96 2001.80 2026.10 2051.79 2068.98 2086.99 2117.37 2140.26 2144.70 2150.21 2158.16 2171.37 2207.80 2215.63 2234.95 2291.65 2337.26 2367.49 2387.88 3344.04 4381.39 4440.06 4452.31 4476.97 4498.28 4528.09 4583.69 4595.94 4603.74 4607.37 4621.95 4622.30 4648.34 4673.79 4685.84 4687.25 5181.53 Zero-point correction= 0.355719 (Hartree/Particle) Thermal correction to Energy= 0.382423 Thermal correction to Enthalpy= 0.383367 Thermal correction to Gibbs Free Energy= 0.295040 Sum of electronic and zero-point Energies= -1795.459728 Sum of electronic and thermal Energies= -1795.433024 Sum of electronic and thermal Enthalpies= -1795.432080 Sum of electronic and thermal Free Energies= -1795.520406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.974 102.222 185.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.981 Vibrational 238.196 96.261 104.803 Vibration 1 0.593 1.986 7.299 Vibration 2 0.593 1.985 6.460 Vibration 3 0.593 1.985 6.237 Vibration 4 0.594 1.983 5.632 Vibration 5 0.594 1.983 5.546 Vibration 6 0.595 1.979 4.962 Vibration 7 0.596 1.974 4.510 Vibration 8 0.597 1.971 4.272 Vibration 9 0.599 1.965 3.968 Vibration 10 0.601 1.959 3.754 Vibration 11 0.605 1.944 3.339 Vibration 12 0.615 1.911 2.777 Vibration 13 0.618 1.904 2.683 Vibration 14 0.621 1.895 2.584 Vibration 15 0.625 1.879 2.435 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 1.760 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 0.687 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 1.453 0.935 Vibration 32 0.795 1.394 0.843 Vibration 33 0.821 1.330 0.755 Vibration 34 0.827 1.316 0.737 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 0.509 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 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.195413-135 -135.709048 -312.481630 Total V=0 0.812948D+28 27.910063 64.265294 Vib (Bot) 0.201861-151 -151.694947 -349.290524 Vib (Bot) 1 0.144759D+02 1.160646 2.672485 Vib (Bot) 2 0.948882D+01 0.977212 2.250114 Vib (Bot) 3 0.847804D+01 0.928296 2.137480 Vib (Bot) 4 0.624676D+01 0.795655 1.832063 Vib (Bot) 5 0.598004D+01 0.776704 1.788427 Vib (Bot) 6 0.444875D+01 0.648238 1.492624 Vib (Bot) 7 0.353479D+01 0.548364 1.262654 Vib (Bot) 8 0.313140D+01 0.495738 1.141479 Vib (Bot) 9 0.267879D+01 0.427938 0.985365 Vib (Bot) 10 0.239799D+01 0.379847 0.874630 Vib (Bot) 11 0.193143D+01 0.285878 0.658258 Vib (Bot) 12 0.143116D+01 0.155688 0.358485 Vib (Bot) 13 0.135979D+01 0.133473 0.307333 Vib (Bot) 14 0.128776D+01 0.109835 0.252904 Vib (Bot) 15 0.118518D+01 0.073785 0.169897 Vib (Bot) 16 0.108178D+01 0.034138 0.078605 Vib (Bot) 17 0.985518D+00 -0.006335 -0.014588 Vib (Bot) 18 0.915117D+00 -0.038523 -0.088703 Vib (Bot) 19 0.880101D+00 -0.055467 -0.127719 Vib (Bot) 20 0.775992D+00 -0.110143 -0.253614 Vib (Bot) 21 0.708437D+00 -0.149699 -0.344694 Vib (Bot) 22 0.680233D+00 -0.167342 -0.385320 Vib (Bot) 23 0.673336D+00 -0.171768 -0.395511 Vib (Bot) 24 0.657971D+00 -0.181793 -0.418594 Vib (Bot) 25 0.604213D+00 -0.218810 -0.503828 Vib (Bot) 26 0.549419D+00 -0.260097 -0.598894 Vib (Bot) 27 0.480815D+00 -0.318022 -0.732272 Vib (Bot) 28 0.464809D+00 -0.332725 -0.766128 Vib (Bot) 29 0.452718D+00 -0.344172 -0.792485 Vib (Bot) 30 0.439529D+00 -0.357013 -0.822052 Vib (Bot) 31 0.434684D+00 -0.361826 -0.833136 Vib (Bot) 32 0.399129D+00 -0.398886 -0.918470 Vib (Bot) 33 0.365567D+00 -0.437033 -1.006306 Vib (Bot) 34 0.358512D+00 -0.445496 -1.025793 Vib (Bot) 35 0.345959D+00 -0.460976 -1.061435 Vib (Bot) 36 0.297462D+00 -0.526569 -1.212469 Vib (Bot) 37 0.293313D+00 -0.532668 -1.226514 Vib (Bot) 38 0.271686D+00 -0.565933 -1.303108 Vib (Bot) 39 0.269434D+00 -0.569547 -1.311431 Vib (Bot) 40 0.267338D+00 -0.572939 -1.319241 Vib (Bot) 41 0.261510D+00 -0.582511 -1.341282 Vib (Bot) 42 0.253412D+00 -0.596173 -1.372738 Vib (V=0) 0.839776D+12 11.924163 27.456401 Vib (V=0) 1 0.149845D+02 1.175643 2.707019 Vib (V=0) 2 0.100020D+02 1.000086 2.302783 Vib (V=0) 3 0.899277D+01 0.953894 2.196421 Vib (V=0) 4 0.676674D+01 0.830379 1.912019 Vib (V=0) 5 0.650091D+01 0.812974 1.871942 Vib (V=0) 6 0.497676D+01 0.696947 1.604780 Vib (V=0) 7 0.406998D+01 0.609592 1.403638 Vib (V=0) 8 0.367106D+01 0.564792 1.300481 Vib (V=0) 9 0.322505D+01 0.508537 1.170949 Vib (V=0) 10 0.294956D+01 0.469757 1.081656 Vib (V=0) 11 0.249510D+01 0.397087 0.914327 Vib (V=0) 12 0.201599D+01 0.304488 0.701109 Vib (V=0) 13 0.194881D+01 0.289769 0.667217 Vib (V=0) 14 0.188142D+01 0.274486 0.632028 Vib (V=0) 15 0.178633D+01 0.251963 0.580166 Vib (V=0) 16 0.169174D+01 0.228333 0.525757 Vib (V=0) 17 0.160510D+01 0.205502 0.473186 Vib (V=0) 18 0.154280D+01 0.188311 0.433601 Vib (V=0) 19 0.151221D+01 0.179613 0.413575 Vib (V=0) 20 0.142313D+01 0.153244 0.352856 Vib (V=0) 21 0.136711D+01 0.135804 0.312700 Vib (V=0) 22 0.134423D+01 0.128472 0.295818 Vib (V=0) 23 0.133868D+01 0.126676 0.291683 Vib (V=0) 24 0.132639D+01 0.122672 0.282464 Vib (V=0) 25 0.128427D+01 0.108655 0.250188 Vib (V=0) 26 0.124287D+01 0.094427 0.217426 Vib (V=0) 27 0.119367D+01 0.076886 0.177036 Vib (V=0) 28 0.118268D+01 0.072866 0.167780 Vib (V=0) 29 0.117450D+01 0.069854 0.160845 Vib (V=0) 30 0.116572D+01 0.066595 0.153341 Vib (V=0) 31 0.116253D+01 0.065405 0.150601 Vib (V=0) 32 0.113977D+01 0.056817 0.130825 Vib (V=0) 33 0.111939D+01 0.048980 0.112780 Vib (V=0) 34 0.111525D+01 0.047372 0.109077 Vib (V=0) 35 0.110802D+01 0.044547 0.102574 Vib (V=0) 36 0.108179D+01 0.034144 0.078620 Vib (V=0) 37 0.107968D+01 0.033296 0.076668 Vib (V=0) 38 0.106905D+01 0.028996 0.066767 Vib (V=0) 39 0.106797D+01 0.028561 0.065764 Vib (V=0) 40 0.106698D+01 0.028157 0.064835 Vib (V=0) 41 0.106426D+01 0.027047 0.062278 Vib (V=0) 42 0.106055D+01 0.025532 0.058789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269498D+08 7.430556 17.109488 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000996 -0.000001309 -0.000001122 2 9 -0.000001226 -0.000000003 0.000001219 3 9 0.000003654 0.000000760 -0.000001489 4 8 0.000001100 -0.000001752 0.000007000 5 7 0.000001162 -0.000000999 0.000001706 6 7 -0.000004683 -0.000001187 0.000004348 7 7 -0.000000278 0.000000314 0.000006656 8 7 0.000002724 0.000000833 -0.000003951 9 7 -0.000001011 0.000001239 -0.000001366 10 6 0.000000913 0.000005980 -0.000007226 11 6 -0.000006152 -0.000002882 -0.000000584 12 6 0.000002666 0.000005944 0.000000434 13 6 -0.000008217 -0.000005386 0.000002718 14 6 0.000009848 0.000005178 -0.000001152 15 6 -0.000003023 -0.000001516 -0.000001564 16 6 -0.000003625 -0.000002812 0.000002154 17 6 0.000000992 -0.000002346 0.000001933 18 6 -0.000002632 -0.000001166 0.000000600 19 6 0.000000666 -0.000001460 0.000000017 20 6 0.000000084 -0.000000166 -0.000002498 21 6 0.000000618 -0.000002080 0.000003151 22 6 -0.000004252 0.000001468 -0.000001298 23 6 0.000003107 -0.000001277 -0.000000668 24 6 -0.000000913 0.000000859 -0.000000941 25 6 0.000002121 -0.000000994 -0.000001121 26 6 0.000003995 0.000000189 -0.000002462 27 6 0.000002106 -0.000001339 0.000000709 28 6 -0.000006975 0.000005049 0.000000328 29 6 0.000004419 -0.000000427 -0.000000333 30 6 -0.000001966 0.000000858 0.000003217 31 6 -0.000000294 0.000000720 -0.000006407 32 1 -0.000002035 0.000000281 0.000002325 33 1 0.000001054 0.000001761 0.000000578 34 1 -0.000000485 0.000001603 -0.000004623 35 1 0.000000004 -0.000000533 -0.000000490 36 1 -0.000000735 -0.000001752 -0.000000706 37 1 -0.000000308 -0.000001466 -0.000000235 38 1 -0.000000623 -0.000001136 0.000000251 39 1 0.000001581 0.000000200 -0.000000852 40 1 0.000001358 -0.000000299 0.000000012 41 1 -0.000000501 0.000002359 0.000000848 42 1 0.000000956 0.000001214 0.000000770 43 1 -0.000000406 0.000000334 0.000000775 44 1 -0.000001023 -0.000001096 0.000001858 45 1 -0.000001420 -0.000001652 -0.000000253 46 1 0.000002369 0.000000216 0.000000195 47 1 0.000002648 0.000000241 -0.000000995 48 1 0.000001642 -0.000000566 -0.000001468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009848 RMS 0.000002635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007561 RMS 0.000001263 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 --- 0.00141 0.00208 0.00232 0.00314 0.00383 Eigenvalues --- 0.00646 0.00797 0.00951 0.01422 0.01537 Eigenvalues --- 0.01550 0.01613 0.01734 0.01745 0.01811 Eigenvalues --- 0.01866 0.02012 0.02115 0.02282 0.02300 Eigenvalues --- 0.02320 0.02347 0.02372 0.02486 0.02587 Eigenvalues --- 0.02641 0.02753 0.02885 0.02938 0.03255 Eigenvalues --- 0.03574 0.03639 0.03771 0.04254 0.04317 Eigenvalues --- 0.04535 0.04549 0.04705 0.04860 0.05077 Eigenvalues --- 0.05269 0.05767 0.06100 0.06423 0.07219 Eigenvalues --- 0.07630 0.07793 0.08229 0.08390 0.09391 Eigenvalues --- 0.10320 0.10714 0.10955 0.11300 0.11506 Eigenvalues --- 0.11576 0.11737 0.11909 0.12017 0.12063 Eigenvalues --- 0.12690 0.13588 0.14630 0.15277 0.15927 Eigenvalues --- 0.16132 0.17370 0.17501 0.17646 0.17814 Eigenvalues --- 0.18026 0.18362 0.18629 0.19243 0.19264 Eigenvalues --- 0.19453 0.19512 0.19588 0.20764 0.21050 Eigenvalues --- 0.21631 0.22301 0.22344 0.23032 0.23347 Eigenvalues --- 0.24884 0.25726 0.25837 0.26329 0.27135 Eigenvalues --- 0.28688 0.28989 0.29464 0.30065 0.32784 Eigenvalues --- 0.33028 0.33105 0.33635 0.33644 0.33880 Eigenvalues --- 0.34216 0.34317 0.34634 0.35040 0.35644 Eigenvalues --- 0.35904 0.36072 0.36125 0.36275 0.36382 Eigenvalues --- 0.36733 0.36790 0.36823 0.37120 0.37485 Eigenvalues --- 0.37535 0.37719 0.38455 0.38778 0.41131 Eigenvalues --- 0.41551 0.42370 0.42709 0.44300 0.45266 Eigenvalues --- 0.45786 0.45997 0.46044 0.47085 0.47281 Eigenvalues --- 0.47616 0.48318 0.50659 0.50886 0.51844 Eigenvalues --- 0.55975 0.59681 1.21716 Angle between quadratic step and forces= 76.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013429 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30943 -0.00000 0.00000 -0.00001 -0.00001 3.30942 R2 3.26143 0.00000 0.00000 0.00001 0.00001 3.26144 R3 2.58626 0.00000 0.00000 0.00000 0.00000 2.58627 R4 2.56528 0.00000 0.00000 0.00001 0.00001 2.56529 R5 2.67322 0.00000 0.00000 0.00001 0.00001 2.67323 R6 1.84136 -0.00000 0.00000 -0.00001 -0.00001 1.84135 R7 2.56996 -0.00000 0.00000 -0.00000 -0.00000 2.56996 R8 2.55235 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R9 2.74802 -0.00000 0.00000 -0.00001 -0.00001 2.74801 R10 2.49730 0.00000 0.00000 0.00001 0.00001 2.49731 R11 2.57377 -0.00000 0.00000 -0.00002 -0.00002 2.57376 R12 2.49816 0.00000 0.00000 0.00001 0.00001 2.49817 R13 2.46065 -0.00000 0.00000 0.00000 0.00000 2.46065 R14 2.61559 0.00000 0.00000 0.00001 0.00001 2.61560 R15 2.18493 -0.00000 0.00000 -0.00000 -0.00000 2.18493 R16 2.03968 -0.00000 0.00000 0.00000 0.00000 2.03968 R17 2.03848 -0.00000 0.00000 -0.00000 -0.00000 2.03848 R18 2.95271 0.00000 0.00000 0.00001 0.00001 2.95272 R19 2.05897 -0.00000 0.00000 -0.00000 -0.00000 2.05897 R20 2.05713 0.00000 0.00000 -0.00000 -0.00000 2.05713 R21 2.97826 -0.00001 0.00000 -0.00004 -0.00004 2.97822 R22 2.89672 0.00001 0.00000 0.00002 0.00002 2.89674 R23 2.91451 0.00000 0.00000 0.00001 0.00001 2.91452 R24 2.85459 0.00000 0.00000 0.00001 0.00001 2.85460 R25 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R26 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R27 2.06347 -0.00000 0.00000 -0.00001 -0.00001 2.06346 R28 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R29 2.59061 -0.00000 0.00000 -0.00000 -0.00000 2.59061 R30 2.03716 0.00000 0.00000 0.00000 0.00000 2.03716 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70119 -0.00000 0.00000 -0.00000 -0.00000 2.70118 R33 2.65381 0.00000 0.00000 0.00001 0.00001 2.65382 R34 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R35 2.61921 -0.00000 0.00000 -0.00001 -0.00001 2.61920 R36 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R37 2.65222 0.00000 0.00000 0.00001 0.00001 2.65223 R38 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R39 2.64960 0.00000 0.00000 -0.00000 -0.00000 2.64960 R40 2.62195 -0.00000 0.00000 -0.00000 -0.00000 2.62195 R41 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R42 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R43 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R44 2.63793 0.00000 0.00000 0.00001 0.00001 2.63794 R45 2.61648 0.00000 0.00000 0.00001 0.00001 2.61648 R46 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R47 2.61660 -0.00000 0.00000 -0.00001 -0.00001 2.61659 R48 2.63095 0.00000 0.00000 0.00001 0.00001 2.63096 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 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55874 0.00000 0.00000 0.00000 0.00000 1.55874 A2 1.87804 -0.00000 0.00000 -0.00001 -0.00001 1.87803 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90611 A4 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A5 2.26596 -0.00000 0.00000 -0.00000 -0.00000 2.26596 A6 1.79347 -0.00000 0.00000 -0.00001 -0.00001 1.79346 A7 1.79250 0.00000 0.00000 0.00000 0.00000 1.79250 A8 1.96812 -0.00000 0.00000 -0.00000 -0.00000 1.96812 A9 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A10 2.12507 -0.00000 0.00000 -0.00002 -0.00002 2.12506 A11 2.15376 0.00000 0.00000 0.00002 0.00002 2.15378 A12 1.92838 -0.00000 0.00000 -0.00001 -0.00001 1.92837 A13 2.14998 0.00000 0.00000 0.00003 0.00003 2.15001 A14 2.20479 -0.00000 0.00000 -0.00002 -0.00002 2.20477 A15 1.98719 0.00000 0.00000 0.00000 0.00000 1.98719 A16 1.89616 0.00000 0.00000 0.00002 0.00002 1.89618 A17 1.85096 0.00000 0.00000 -0.00000 -0.00000 1.85096 A18 1.92618 0.00000 0.00000 0.00001 0.00001 1.92620 A19 1.90761 -0.00000 0.00000 -0.00003 -0.00003 1.90759 A20 1.89232 -0.00000 0.00000 -0.00001 -0.00001 1.89231 A21 1.91683 -0.00000 0.00000 -0.00002 -0.00002 1.91681 A22 1.92527 -0.00000 0.00000 0.00001 0.00001 1.92527 A23 1.86434 0.00000 0.00000 0.00001 0.00001 1.86435 A24 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A25 1.92438 0.00000 0.00000 0.00001 0.00001 1.92439 A26 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A27 1.95866 -0.00000 0.00000 0.00001 0.00001 1.95866 A28 1.93568 0.00000 0.00000 0.00001 0.00001 1.93569 A29 1.87863 -0.00000 0.00000 -0.00000 -0.00000 1.87863 A30 1.91382 -0.00000 0.00000 -0.00002 -0.00002 1.91380 A31 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A32 1.88134 0.00000 0.00000 0.00000 0.00000 1.88134 A33 1.93388 -0.00000 0.00000 -0.00002 -0.00002 1.93386 A34 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A35 1.93279 0.00000 0.00000 0.00001 0.00001 1.93280 A36 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A37 1.89512 -0.00000 0.00000 -0.00000 -0.00000 1.89512 A38 1.88723 -0.00000 0.00000 0.00001 0.00001 1.88724 A39 1.97904 0.00000 0.00000 0.00000 0.00000 1.97904 A40 2.13326 0.00000 0.00000 0.00002 0.00002 2.13328 A41 2.17069 -0.00000 0.00000 -0.00003 -0.00003 2.17066 A42 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A43 2.10244 0.00000 0.00000 -0.00001 -0.00001 2.10244 A44 2.24958 0.00000 0.00000 0.00001 0.00001 2.24959 A45 1.98787 0.00000 0.00000 0.00000 0.00000 1.98788 A46 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A47 2.20552 -0.00000 0.00000 0.00000 0.00000 2.20553 A48 2.11584 -0.00000 0.00000 -0.00000 -0.00000 2.11583 A49 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A50 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 A51 2.11128 -0.00000 0.00000 0.00000 0.00000 2.11128 A52 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A53 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A54 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A55 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A56 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09876 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 -0.00002 -1.10110 D48 -0.01636 -0.00000 0.00000 0.00004 0.00004 -0.01632 D49 3.13693 -0.00000 0.00000 0.00002 0.00002 3.13695 D50 2.06568 -0.00000 0.00000 0.00002 0.00002 2.06570 D51 -1.06422 -0.00000 0.00000 -0.00000 -0.00000 -1.06422 D52 -2.11262 0.00000 0.00000 0.00003 0.00003 -2.11259 D53 1.04067 0.00000 0.00000 0.00001 0.00001 1.04068 D54 1.02937 0.00000 0.00000 0.00002 0.00002 1.02939 D55 3.12294 -0.00000 0.00000 0.00001 0.00001 3.12294 D56 -1.07474 0.00000 0.00000 0.00003 0.00003 -1.07471 D57 -1.13006 -0.00000 0.00000 0.00001 0.00001 -1.13005 D58 0.96350 -0.00000 0.00000 0.00000 0.00000 0.96350 D59 3.04901 0.00000 0.00000 0.00002 0.00002 3.04903 D60 3.10268 0.00000 0.00000 0.00002 0.00002 3.10270 D61 -1.08694 -0.00000 0.00000 0.00001 0.00001 -1.08693 D62 0.99857 0.00000 0.00000 0.00003 0.00003 0.99860 D63 2.32356 0.00000 0.00000 -0.00007 -0.00007 2.32349 D64 -0.84138 0.00000 0.00000 -0.00006 -0.00006 -0.84145 D65 -1.78678 -0.00000 0.00000 -0.00007 -0.00007 -1.78685 D66 1.33146 -0.00000 0.00000 -0.00006 -0.00006 1.33140 D67 0.27114 -0.00000 0.00000 -0.00008 -0.00008 0.27106 D68 -2.89381 0.00000 0.00000 -0.00007 -0.00007 -2.89388 D69 -0.01185 0.00000 0.00000 0.00001 0.00001 -0.01184 D70 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13668 D71 3.10626 0.00000 0.00000 0.00001 0.00001 3.10627 D72 -0.01858 -0.00000 0.00000 0.00001 0.00001 -0.01858 D73 2.87252 0.00000 0.00000 0.00010 0.00010 2.87261 D74 -0.27247 0.00000 0.00000 0.00009 0.00009 -0.27238 D75 -0.28671 0.00000 0.00000 0.00010 0.00010 -0.28661 D76 2.85148 0.00000 0.00000 0.00010 0.00010 2.85158 D77 3.12719 -0.00000 0.00000 -0.00001 -0.00001 3.12718 D78 -0.03184 -0.00000 0.00000 -0.00000 -0.00000 -0.03184 D79 -0.01106 -0.00000 0.00000 -0.00000 -0.00000 -0.01106 D80 3.11310 -0.00000 0.00000 0.00000 0.00000 3.11310 D81 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12903 D82 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D83 0.00925 0.00000 0.00000 0.00000 0.00000 0.00925 D84 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D85 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13788 0.00000 0.00000 0.00001 0.00001 3.13788 D87 -3.11901 -0.00000 0.00000 -0.00000 -0.00000 -3.11901 D88 0.01347 0.00000 0.00000 -0.00000 -0.00000 0.01347 D89 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.13026 -0.00000 0.00000 -0.00000 -0.00000 -3.13026 D93 3.14004 -0.00000 0.00000 -0.00001 -0.00001 3.14003 D94 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D95 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D97 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D98 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D99 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D100 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D101 -3.13232 -0.00000 0.00000 -0.00001 -0.00001 -3.13233 D102 0.00802 -0.00000 0.00000 -0.00003 -0.00003 0.00799 D103 -0.00168 0.00000 0.00000 0.00001 0.00001 -0.00167 D104 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D105 -0.00862 0.00000 0.00000 0.00002 0.00002 -0.00860 D106 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D107 -3.13892 -0.00000 0.00000 -0.00001 -0.00001 -3.13892 D108 0.00227 -0.00000 0.00000 -0.00002 -0.00002 0.00225 D109 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D110 0.00040 0.00000 0.00000 0.00001 0.00001 0.00040 D111 0.00168 0.00000 0.00000 0.00002 0.00002 0.00169 D112 -3.13993 0.00000 0.00000 0.00002 0.00002 -3.13992 D113 -3.14117 -0.00000 0.00000 -0.00001 -0.00001 -3.14118 D114 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D115 0.00044 -0.00000 0.00000 -0.00001 -0.00001 0.00043 D116 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D122 -0.00149 0.00000 0.00000 0.00001 0.00001 -0.00148 D123 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D124 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.660029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7513 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7259 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3686 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3575 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4146 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3506 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4542 -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) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3021 -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) 1.0896 -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) 1.4043 -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) 1.083 -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) 1.3986 -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) 89.3093 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.6037 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2116 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9584 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8299 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7581 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7026 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7652 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8395 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7577 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4015 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4879 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.185 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3253 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8574 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.0524 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3622 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2982 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.422 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8262 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3097 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.819 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.94 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2589 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6726 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2228 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9061 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6373 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6538 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4788 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7926 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8032 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0367 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7406 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4693 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5826 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1305 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3904 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2265 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.3711 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6342 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.461 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8914 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8968 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7291 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3673 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2286 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1826 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5885 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9675 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2386 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7865 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.924 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2414 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8325 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1111 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2503 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6385 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9749 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8265 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1986 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9037 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4054 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6897 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2948 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1508 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5513 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9544 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7077 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3378 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4167 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6857 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.8976 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.8566 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.5917 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5517 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1864 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3762 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4374 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3641 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0823 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5536 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9256 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1162 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0595 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7372 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4127 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3722 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.1463 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.9422 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.282 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1733 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.9407 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1297 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.413 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -179.9976 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4597 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.2646 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.3188 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.9523 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.8756 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.541 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.9075 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1673 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7696 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0935 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6884 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0255 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4994 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3126 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0794 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6489 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7588 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2159 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.1335 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.2317 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6925 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3899 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.245 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.1571 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.7605 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.3954 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.7975 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.2265 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.9165 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.5815 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3945 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.2956 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.1986 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.2226 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.0874 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9374 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.733 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3545 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9751 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0444 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.626 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9786 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.931 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.578 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7479 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2045 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.6955 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.7704 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.2772 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2138 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1303 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2077 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3749 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2871 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.535 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.803 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6788 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7189 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9755 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0646 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.5831 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6114 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.4275 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.378 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1748 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8242 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6337 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3673 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2807 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.315 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5299 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8744 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3092 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.787 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7061 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7718 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9869 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1296 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5069 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3504 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9112 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0123 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2316 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8695 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1034 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.698 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7951 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2005 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4688 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4594 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0962 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.832 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4939 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4831 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8468 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1302 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.976 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0228 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0962 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.905 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9757 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.022 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0255 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9792 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0042 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9553 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.949 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0914 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8921 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0854 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1475 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.875 -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 0.419802D+01 0.106703D+02 0.355923D+02 x -0.403514D+01 -0.102563D+02 -0.342113D+02 y 0.223304D+00 0.567582D+00 0.189325D+01 z -0.113629D+01 -0.288815D+01 -0.963384D+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 0.373914D+03 0.554084D+02 0.616501D+02 aniso 0.227128D+03 0.336570D+02 0.374484D+02 xx 0.389922D+03 0.577805D+02 0.642895D+02 yx -0.532864D+02 -0.789623D+01 -0.878575D+01 yy 0.294983D+03 0.437120D+02 0.486361D+02 zx 0.435307D+02 0.645058D+01 0.717724D+01 zy -0.850797D+02 -0.126075D+02 -0.140277D+02 zz 0.436837D+03 0.647326D+02 0.720247D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.14476127 -15.62524044 2.70076671 9 -5.18321353 -20.48582319 3.34116034 9 2.08731651 -17.74533816 -3.39022378 8 -6.89128106 -16.47767307 -3.45923357 7 -7.78993276 -21.86032377 -3.47216804 7 -8.97767759 -21.68030393 -5.74407726 7 -5.95277854 -24.69560155 -5.88148596 7 -11.51336568 -14.51204145 -1.72328124 7 -19.52477746 -9.14503570 -12.48145568 6 -7.80867900 -23.40880169 -7.11602814 6 -5.99763778 -23.67280939 -3.60273397 6 -8.51261307 -20.24793872 -1.36751330 6 -6.88944714 -17.79268143 -1.13181493 6 -8.03086506 -16.08239003 1.02274099 6 -6.46525686 -13.66235661 1.45483517 6 -10.73731878 -15.38421405 0.44278623 6 -15.26225864 -14.46253054 0.50959553 6 -14.07567407 -13.98717941 -1.74369982 6 -18.60715603 -9.96976541 -10.67820725 6 -15.25950446 -12.97471090 -4.05187456 6 -17.89479845 -12.98495959 -4.36466003 6 -18.99927162 -12.00082497 -6.52611352 6 -17.47613234 -10.98620292 -8.44570740 6 -14.84167367 -10.98092793 -8.16293264 6 -13.75543825 -11.96716642 -5.98990212 6 -4.13230429 -18.46492528 -0.55111356 6 -2.21241563 -17.79409994 -2.23923860 6 0.27107835 -18.42627554 -1.71145191 6 0.97976159 -19.71990233 0.44977075 6 -0.90939698 -20.40312789 2.14865190 6 -3.39200954 -19.77083053 1.61804541 1 -8.31643209 -23.76027070 -9.05997900 1 -4.80834882 -24.18146467 -2.02721614 1 -8.55195253 -15.70877632 -3.66312004 1 -8.02409913 -17.18501709 2.76524690 1 -17.21377590 -14.16817774 1.01451587 1 -19.10059654 -13.79535153 -2.92329213 1 -21.03325193 -12.02604365 -6.74700790 1 -13.66086157 -10.20320849 -9.64210760 1 -11.72258952 -11.95024797 -5.77680233 1 -2.67805011 -16.78539452 -3.95202526 1 2.94317615 -20.17857450 0.79144207 1 -0.47618584 -21.41550991 3.87273471 1 -8.40591758 -21.34688834 0.37038415 1 -10.47805002 -19.73497355 -1.69266072 1 -6.36258738 -12.53913124 -0.27033937 1 -7.33343119 -12.51308193 2.93244843 1 -4.54719064 -14.13001849 2.04952859 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.419802D+01 0.106703D+02 0.355923D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.419802D+01 0.106703D+02 0.355923D+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 0.373914D+03 0.554084D+02 0.616501D+02 aniso 0.227128D+03 0.336570D+02 0.374484D+02 xx 0.415688D+03 0.615985D+02 0.685376D+02 yx -0.595567D+02 -0.882539D+01 -0.981957D+01 yy 0.282415D+03 0.418495D+02 0.465639D+02 zx 0.555696D+02 0.823456D+01 0.916219D+01 zy -0.653135D+02 -0.967846D+01 -0.107687D+02 zz 0.423641D+03 0.627770D+02 0.698489D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9392872611,8. 0462420618,6.7390092889\F,-2.0117827594,10.800174285,2.7344946968\F,2. 4037044575,9.318534148,-0.07660839\O,1.115197421,8.4560860187,4.464517 5097\N,1.1066124233,11.278620566,5.0749781587\N,2.0868514031,11.094329 3128,5.9994657146\N,2.657779427,12.7469439216,4.5654213647\N,-0.477125 0074,7.3686816247,6.5115445364\N,3.7237509483,4.0614979729,11.97637305 96\C,2.9903101175,11.993247314,5.6500235236\C,1.4704459121,12.27009876 28,4.2330551405\C,-0.1026068361,10.4711377343,5.0957231272\C,-0.040368 7018,9.2159610069,4.1672355594\C,-1.3375253749,8.3492722582,4.39106613 97\C,-1.3827451116,7.1169963421,3.4647160779\C,-1.448244231,7.90668325 92,5.8311083707\C,-2.1553069291,7.3255671409,8.0971858709\C,-0.8479428 255,7.0364214797,7.8030020245\C,2.9566128795,4.567251577,11.2745580554 \C,0.1335825487,6.411660803,8.7072608928\C,-0.0876701033,6.3521547979, 10.0927814243\C,0.8312895887,5.7481740929,10.9364577414\C,2.0060378075 ,5.1908533484,10.4081099865\C,2.2425405447,5.2521229251,9.0274528769\C ,1.3151032957,5.8571520163,8.1914541116\C,0.076738335,9.6459582014,2.7 005736398\C,1.1983666923,9.2851251241,1.9469442651\C,1.3020172311,9.68 6650106,0.6259239379\C,0.332608142,10.4456083366,-0.0076908128\C,-0.78 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