Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92953.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= 92955. 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=n,n-diMethylf ormamide) ---------------------------------------------------------------------- 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=148,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93946 8.03145 6.72138 F -2.03537 10.78935 2.73704 F 2.38063 9.35941 -0.09795 O 1.117 8.46171 4.43604 N 1.1077 11.25936 5.09084 N 2.05861 11.06255 6.04208 N 2.69917 12.6945 4.61096 N -0.47198 7.36666 6.5058 N 3.72182 4.0853 11.99373 C 2.98676 11.94208 5.70904 C 1.51487 12.23829 4.2502 C -0.1086 10.46713 5.08681 C -0.04329 9.21495 4.15366 C -1.33353 8.33736 4.37873 C -1.36431 7.10365 3.45389 C -1.44225 7.89619 5.81916 C -2.15558 7.31928 8.08528 C -0.84558 7.03713 7.79676 C 2.95704 4.58827 11.28801 C 0.13613 6.42023 8.70613 C -0.07241 6.39308 10.09389 C 0.84585 5.79364 10.94173 C 2.00767 5.20822 10.41653 C 2.23114 5.23933 9.03306 C 1.30525 5.83992 8.19222 C 0.06334 9.65239 2.68853 C 1.18556 9.30503 1.92972 C 1.28269 9.71359 0.60985 C 0.30352 10.46893 -0.01438 C -0.81938 10.82442 0.72778 C -0.91428 10.41433 2.04674 H 3.89682 12.04914 6.2791 H 0.92613 12.57998 3.41306 H 0.99949 8.04737 5.30813 H -2.20132 8.96082 4.15493 H -2.70133 7.13195 8.99582 H -0.95095 6.86125 10.52115 H 0.67659 5.78265 12.01125 H 3.1288 4.79165 8.62497 H 1.47989 5.85799 7.12474 H 1.97487 8.72113 2.38079 H 0.41919 10.76889 -1.04777 H -1.61927 11.41286 0.29644 H -0.94568 11.10539 4.80333 H -0.25486 10.14214 6.11576 H -0.48559 6.4787 3.6169 H -2.25677 6.50612 3.65208 H -1.38408 7.40728 2.406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7533 estimate D2E/DX2 ! ! R2 R(1,17) 1.7268 estimate D2E/DX2 ! ! R3 R(2,31) 1.3689 estimate D2E/DX2 ! ! R4 R(3,28) 1.3535 estimate D2E/DX2 ! ! R5 R(4,13) 1.4119 estimate D2E/DX2 ! ! R6 R(4,34) 0.9726 estimate D2E/DX2 ! ! R7 R(5,6) 1.3593 estimate D2E/DX2 ! ! R8 R(5,11) 1.3531 estimate D2E/DX2 ! ! R9 R(5,12) 1.4516 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3618 estimate D2E/DX2 ! ! R12 R(7,11) 1.3194 estimate D2E/DX2 ! ! R13 R(8,16) 1.3013 estimate D2E/DX2 ! ! R14 R(8,18) 1.3837 estimate D2E/DX2 ! ! R15 R(9,19) 1.1558 estimate D2E/DX2 ! ! R16 R(10,32) 1.0792 estimate D2E/DX2 ! ! R17 R(11,33) 1.079 estimate D2E/DX2 ! ! R18 R(12,13) 1.563 estimate D2E/DX2 ! ! R19 R(12,44) 1.0902 estimate D2E/DX2 ! ! R20 R(12,45) 1.0889 estimate D2E/DX2 ! ! R21 R(13,14) 1.5766 estimate D2E/DX2 ! ! R22 R(13,26) 1.5327 estimate D2E/DX2 ! ! R23 R(14,15) 1.5422 estimate D2E/DX2 ! ! R24 R(14,16) 1.5104 estimate D2E/DX2 ! ! R25 R(14,35) 1.0917 estimate D2E/DX2 ! ! R26 R(15,46) 1.0905 estimate D2E/DX2 ! ! R27 R(15,47) 1.0922 estimate D2E/DX2 ! ! R28 R(15,48) 1.0912 estimate D2E/DX2 ! ! R29 R(17,18) 1.3708 estimate D2E/DX2 ! ! R30 R(17,36) 1.078 estimate D2E/DX2 ! ! R31 R(18,20) 1.4735 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.4036 estimate D2E/DX2 ! ! R34 R(20,25) 1.4027 estimate D2E/DX2 ! ! R35 R(21,22) 1.3861 estimate D2E/DX2 ! ! R36 R(21,37) 1.0833 estimate D2E/DX2 ! ! R37 R(22,23) 1.403 estimate D2E/DX2 ! ! R38 R(22,38) 1.0829 estimate D2E/DX2 ! ! R39 R(23,24) 1.4017 estimate D2E/DX2 ! ! R40 R(24,25) 1.3874 estimate D2E/DX2 ! ! R41 R(24,39) 1.0829 estimate D2E/DX2 ! ! R42 R(25,40) 1.0818 estimate D2E/DX2 ! ! R43 R(26,27) 1.3985 estimate D2E/DX2 ! ! R44 R(26,31) 1.3958 estimate D2E/DX2 ! ! R45 R(27,28) 1.3851 estimate D2E/DX2 ! ! R46 R(27,41) 1.0805 estimate D2E/DX2 ! ! R47 R(28,29) 1.3853 estimate D2E/DX2 ! ! R48 R(29,30) 1.3921 estimate D2E/DX2 ! ! R49 R(29,42) 1.0822 estimate D2E/DX2 ! ! R50 R(30,31) 1.3845 estimate D2E/DX2 ! ! R51 R(30,43) 1.0827 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2544 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.8976 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.2084 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.6027 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.1878 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.6283 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.6493 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.823 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.0021 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.6846 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.3119 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5116 estimate D2E/DX2 ! ! A13 A(5,11,33) 123.1587 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3287 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.8213 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9405 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.8318 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2355 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.3082 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5011 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0195 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3055 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0578 estimate D2E/DX2 ! ! A25 A(12,13,26) 110.1786 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6261 estimate D2E/DX2 ! ! A27 A(13,14,15) 112.0878 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.9564 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6598 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.683 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.5446 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.7639 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.6534 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.1917 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.7122 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.5284 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5185 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.1618 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.365 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9852 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.6399 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.6382 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.5978 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.7456 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.915 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.708 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3689 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.284 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1569 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5588 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.977 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1382 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.8742 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0042 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3284 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6646 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1659 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3475 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4864 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0898 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6627 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2475 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8797 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2844 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.8349 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2375 estimate D2E/DX2 ! ! A67 A(13,26,31) 123.1335 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.6245 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0036 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5983 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.3977 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.5571 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7134 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.7295 estimate D2E/DX2 ! ! A75 A(28,29,30) 117.9791 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.3883 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6326 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.1776 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.4886 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.3338 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4248 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.0896 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.4856 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8982 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1696 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0945 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.8131 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4525 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1223 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 70.1038 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -50.2519 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -170.4222 estimate D2E/DX2 ! ! D8 D(11,5,6,10) -0.0952 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 179.5665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) 0.0207 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.6366 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -179.5982 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 0.7446 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -94.8779 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 141.67 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 25.1809 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 84.704 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -38.7481 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -155.2372 estimate D2E/DX2 ! ! D20 D(5,6,10,7) 0.1428 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.7301 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1319 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7116 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.0615 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.7054 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2926 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1664 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6611 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.6936 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.3987 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.5052 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.8922 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.1439 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.7496 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.6794 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.4271 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 176.0297 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -61.0284 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 61.9732 estimate D2E/DX2 ! ! D41 D(4,13,14,35) 179.6701 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 178.0398 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.9586 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 58.7383 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 56.7092 estimate D2E/DX2 ! ! D46 D(26,13,14,16) 179.7108 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -62.5923 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.2074 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.593 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 118.1633 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0362 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.171 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6294 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 58.6021 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.6326 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.756 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.1157 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9148 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.5262 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 177.3827 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.5868 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0246 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 132.9741 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.2447 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.6477 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.1334 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.3406 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.8783 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7169 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6733 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7102 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2462 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 162.9871 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.2384 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -18.1113 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.6633 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0399 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1642 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7381 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.0577 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.1398 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4789 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.6408 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7405 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3243 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7238 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4865 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.913 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9694 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1989 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.6271 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2047 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8741 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0632 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2944 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7682 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.1316 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7482 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8054 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1888 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.3929 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.361 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1428 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.6112 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.6077 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.3489 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.8341 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.1224 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9098 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0989 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.3383 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.653 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9865 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0844 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0223 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9068 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0031 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9445 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9313 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1274 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.9072 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0503 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1502 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.8923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939455 8.031448 6.721384 2 9 0 -2.035367 10.789353 2.737043 3 9 0 2.380631 9.359408 -0.097947 4 8 0 1.116996 8.461709 4.436044 5 7 0 1.107697 11.259360 5.090841 6 7 0 2.058605 11.062552 6.042082 7 7 0 2.699167 12.694503 4.610961 8 7 0 -0.471983 7.366659 6.505804 9 7 0 3.721823 4.085302 11.993728 10 6 0 2.986760 11.942083 5.709041 11 6 0 1.514866 12.238292 4.250202 12 6 0 -0.108601 10.467133 5.086811 13 6 0 -0.043290 9.214950 4.153657 14 6 0 -1.333525 8.337358 4.378734 15 6 0 -1.364308 7.103649 3.453890 16 6 0 -1.442252 7.896187 5.819157 17 6 0 -2.155584 7.319277 8.085283 18 6 0 -0.845581 7.037134 7.796762 19 6 0 2.957036 4.588269 11.288014 20 6 0 0.136134 6.420226 8.706134 21 6 0 -0.072413 6.393075 10.093886 22 6 0 0.845845 5.793640 10.941729 23 6 0 2.007674 5.208218 10.416528 24 6 0 2.231142 5.239334 9.033063 25 6 0 1.305247 5.839919 8.192219 26 6 0 0.063344 9.652394 2.688531 27 6 0 1.185557 9.305032 1.929724 28 6 0 1.282690 9.713586 0.609852 29 6 0 0.303517 10.468925 -0.014377 30 6 0 -0.819381 10.824415 0.727776 31 6 0 -0.914277 10.414335 2.046737 32 1 0 3.896819 12.049142 6.279100 33 1 0 0.926127 12.579984 3.413057 34 1 0 0.999487 8.047374 5.308125 35 1 0 -2.201315 8.960815 4.154927 36 1 0 -2.701334 7.131948 8.995815 37 1 0 -0.950945 6.861245 10.521147 38 1 0 0.676587 5.782651 12.011249 39 1 0 3.128803 4.791653 8.624974 40 1 0 1.479890 5.857989 7.124745 41 1 0 1.974865 8.721127 2.380790 42 1 0 0.419188 10.768886 -1.047765 43 1 0 -1.619269 11.412855 0.296437 44 1 0 -0.945677 11.105390 4.803328 45 1 0 -0.254860 10.142138 6.115756 46 1 0 -0.485589 6.478696 3.616903 47 1 0 -2.256770 6.506115 3.652082 48 1 0 -1.384080 7.407277 2.405998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929340 0.000000 3 F 8.750432 5.439021 0.000000 4 O 4.675756 4.271056 4.791629 0.000000 5 N 5.427479 3.954760 5.670423 2.873273 0.000000 6 N 5.884696 5.268636 6.379997 3.198495 1.359345 7 N 7.615250 5.436633 5.779112 4.522213 2.196064 8 N 2.564535 5.325651 7.464448 2.829822 4.432903 9 N 9.367086 12.797490 13.259849 9.113542 10.293231 10 C 7.172024 5.948388 6.384255 4.150848 2.092644 11 C 6.606455 4.122284 5.286201 3.802028 1.353059 12 C 4.076533 3.055759 5.857051 2.438711 1.451558 13 C 4.047428 2.907561 4.896162 1.411870 2.526400 14 C 2.856677 3.033152 5.905947 2.454343 3.873597 15 C 3.744118 3.814263 5.632811 2.994298 5.104934 16 C 1.753262 4.268679 7.194968 2.963540 4.282945 17 C 1.726807 6.376484 9.576254 5.033078 5.927895 18 C 2.555270 6.410577 8.838995 4.144339 5.381867 19 C 8.214511 11.683177 12.358645 8.083241 9.291311 20 C 3.999315 7.709393 9.549262 4.833571 6.118128 21 C 4.719954 8.792246 10.894495 6.140449 7.078407 22 C 6.094882 10.028729 11.702338 7.036764 8.010964 23 C 6.789610 10.318417 11.310423 6.866200 8.111055 24 C 6.314652 9.415183 10.018618 5.723426 7.283128 25 C 4.998365 8.087988 9.070287 4.584547 6.247232 26 C 5.282818 2.387387 3.635948 2.362565 3.073126 27 C 6.449631 3.637214 2.354274 2.645285 3.717273 28 C 7.616227 4.085550 1.353475 4.029193 4.743343 29 C 7.863119 3.625378 2.356356 4.949435 5.228264 30 C 6.943970 2.348831 3.614988 4.804497 4.789483 31 C 5.624217 1.368943 4.070499 3.694267 3.750869 32 H 7.941796 7.023109 7.085212 4.898362 3.132877 33 H 6.824729 3.526160 4.981450 4.247720 2.142889 34 H 4.184832 4.831071 5.731894 0.972629 3.221145 35 H 2.827592 2.319803 6.264187 3.367391 4.136279 36 H 2.457405 7.279584 10.652908 6.094212 6.840546 37 H 4.445419 8.786255 11.406374 6.623167 7.284892 38 H 6.790841 10.882677 12.740863 8.047052 8.835850 39 H 7.137484 9.864522 9.874892 5.921471 7.642395 40 H 4.941380 7.478456 8.077038 3.760341 5.783606 41 H 6.592947 4.526194 2.591560 2.242165 3.813002 42 H 8.895714 4.511101 2.595388 5.990172 6.196539 43 H 7.379482 2.553126 4.513467 5.773453 5.517809 44 H 4.135603 2.357295 6.175376 3.373213 2.079114 45 H 3.468263 3.873602 6.794747 2.743586 2.038430 46 H 4.250917 4.664518 5.505800 2.677986 5.250314 47 H 3.494755 4.385481 6.611315 3.977592 5.998583 48 H 4.629399 3.460087 4.924795 3.389439 5.315626 6 7 8 9 10 6 N 0.000000 7 N 2.263115 0.000000 8 N 4.503170 6.483251 0.000000 9 N 9.320429 11.387248 7.646739 0.000000 10 C 1.321349 1.361846 5.790703 10.087944 0.000000 11 C 2.211075 1.319411 5.724344 11.458800 2.093424 12 C 2.442099 3.615408 3.429071 10.154084 3.484811 13 C 3.376055 4.453929 3.022011 10.097330 4.363219 14 C 4.658321 5.941485 2.491774 10.080906 5.781749 15 C 5.838492 7.007731 3.190548 10.387877 6.886795 16 C 4.725628 6.452513 1.301271 8.905944 5.999796 17 C 5.995512 8.033217 2.309007 7.763920 7.311673 18 C 5.264712 7.397323 1.383739 6.869426 6.565359 19 C 8.381129 10.505264 6.507469 1.155815 9.230623 20 C 5.687201 7.918720 2.471233 5.396046 6.899242 21 C 6.539294 8.800688 3.739232 4.830263 7.705640 22 C 7.296490 9.546483 4.887585 3.506618 8.352718 23 C 7.308324 9.498802 5.108946 2.585886 8.274296 24 C 6.548710 8.680644 4.268423 3.509908 7.519769 25 C 5.697941 7.858355 2.886776 4.834252 6.799269 26 C 4.149207 4.460687 4.481376 11.443936 4.786702 27 C 4.556597 4.579144 5.238820 11.617332 4.947889 28 C 5.650741 5.186632 6.584010 12.931341 5.819947 29 C 6.333516 5.664458 7.262108 14.022484 6.490570 30 C 6.048253 5.563860 6.742579 13.890999 6.367801 31 C 5.022051 4.983110 5.419154 12.668572 5.564582 32 H 2.099659 2.152568 6.408079 9.803588 1.079183 33 H 3.239889 2.142839 6.220816 12.393686 3.150344 34 H 3.278982 4.997075 2.015696 8.234465 4.390757 35 H 5.111318 6.177630 3.325439 10.968181 6.182180 36 H 6.843333 8.906985 3.350410 7.715341 8.142155 37 H 6.838888 9.070861 4.075270 5.631085 8.029745 38 H 8.088157 10.326122 5.842792 3.486368 9.110067 39 H 6.865918 8.874228 4.907871 3.492722 7.723438 40 H 5.347387 7.385369 2.543419 5.645855 6.425813 41 H 4.346762 4.613675 4.983712 10.814403 4.740859 42 H 7.282847 6.397459 8.332211 15.021925 7.322789 43 H 6.830952 6.237518 7.499614 14.800234 7.126841 44 H 3.249932 3.980851 4.135326 11.080119 4.121217 45 H 2.490926 4.183928 2.811150 9.330050 3.730056 46 H 5.776344 7.054579 3.022319 9.674805 6.803150 47 H 6.715332 7.986044 3.474152 10.544523 7.827863 48 H 6.199534 7.034879 4.200236 11.359152 7.111877 11 12 13 14 15 11 C 0.000000 12 C 2.544123 0.000000 13 C 3.402612 1.563011 0.000000 14 C 4.831888 2.556903 1.576558 0.000000 15 C 5.940397 3.944142 2.586959 1.542181 0.000000 16 C 5.482704 2.987427 2.543643 1.510388 2.495732 17 C 7.237179 4.805203 4.849025 3.930747 4.703447 18 C 6.723232 4.433043 4.319580 3.689388 4.374247 19 C 10.494451 9.078221 9.017050 8.955598 9.293796 20 C 7.456951 5.434782 5.344878 4.955975 5.504949 21 C 8.416333 6.455235 6.576484 6.167139 6.801724 22 C 9.314379 7.551991 7.653355 7.368382 7.916352 23 C 9.364207 7.780790 7.712581 7.576944 7.965002 24 C 8.507304 6.955371 6.692321 6.630790 6.894208 25 C 7.518152 5.749229 5.433173 5.267161 5.583484 26 C 3.351507 2.538722 1.532750 2.556824 3.019945 27 C 3.754607 3.604514 2.542451 3.644148 3.697429 28 C 4.436236 4.748335 3.816466 4.789891 4.680483 29 C 4.773328 5.117808 4.366376 5.150040 5.112299 30 C 4.455922 4.431032 3.863852 4.447391 4.644647 31 C 3.752707 3.145465 2.576093 3.150843 3.625362 32 H 3.134630 4.468523 5.298548 6.689188 7.753655 33 H 1.078971 2.887257 3.579345 4.902901 5.936161 34 H 4.353000 2.670594 1.945100 2.528004 3.149021 35 H 4.955899 2.741688 2.172938 1.091718 2.154321 36 H 8.146897 5.755522 5.903439 4.964006 5.700997 37 H 8.620766 6.576015 6.848992 6.328864 7.083484 38 H 10.129751 8.396948 8.604688 8.295925 8.895992 39 H 8.786117 7.430374 7.044175 7.107387 7.230040 40 H 6.998035 5.284003 4.734620 4.647919 4.807942 41 H 4.009582 3.835612 2.731276 3.883877 3.862364 42 H 5.606079 6.164628 5.448247 6.199292 6.072867 43 H 5.112378 5.111183 4.710907 5.119129 5.348249 44 H 2.764722 1.090152 2.193203 2.827138 4.243839 45 H 3.317542 1.088917 2.180429 2.727269 4.189131 46 H 6.129913 4.267362 2.823264 2.180368 1.090544 47 H 6.887731 4.728926 3.533958 2.175742 1.092161 48 H 5.928211 4.263370 2.849511 2.181581 1.091173 16 17 18 19 20 16 C 0.000000 17 C 2.444789 0.000000 18 C 2.237166 1.370750 0.000000 19 C 7.759153 6.622294 5.713640 0.000000 20 C 3.606161 2.538842 1.473532 4.240243 0.000000 21 C 4.733826 3.038410 2.507864 3.723013 1.403597 22 C 5.991397 4.415363 3.781272 2.455598 2.427794 23 C 6.345312 5.217661 4.283593 1.430074 2.810173 24 C 5.557147 4.946495 3.771836 2.456748 2.427024 25 C 4.172339 3.765274 2.493145 3.725450 1.402744 26 C 3.892544 6.284267 5.810314 10.390858 6.831087 27 C 4.900807 7.279928 6.609918 10.628433 7.439296 28 C 6.153463 8.569511 7.958933 11.962251 8.815361 29 C 6.610356 9.031719 8.608804 13.014120 9.615992 30 C 5.906323 8.258592 8.019648 12.832360 9.163192 31 C 4.566287 6.898135 6.668807 11.590138 7.836060 32 H 6.779695 7.890849 7.064976 9.035322 7.191519 33 H 5.773776 7.681255 7.285534 11.402063 8.159863 34 H 2.499220 4.265818 3.258554 7.180284 3.865159 35 H 2.116429 4.259629 4.336073 9.828971 5.712420 36 H 3.501500 1.077963 2.211456 6.613746 2.939675 37 H 4.839545 2.755791 2.732089 4.585501 2.161136 38 H 6.877392 5.078939 4.653238 2.673961 3.409161 39 H 6.197200 5.882593 4.639380 2.676313 3.408065 40 H 3.794433 4.034187 2.692546 4.596407 2.150019 41 H 4.917274 7.181019 6.334311 9.868324 6.977468 42 H 7.672808 10.096624 9.682524 14.028975 10.683141 43 H 6.549712 8.815392 8.717821 13.723422 9.936337 44 H 3.402569 5.154586 5.051868 9.987752 6.192978 45 H 2.557766 3.931963 3.579914 8.240994 4.551435 46 H 2.788262 4.843746 4.232336 8.618081 5.127400 47 H 2.700362 4.508297 4.410420 9.442953 5.592567 48 H 3.448488 5.732124 5.430223 10.280190 6.555687 21 22 23 24 25 21 C 0.000000 22 C 1.386131 0.000000 23 C 2.415522 1.402997 0.000000 24 C 2.786185 2.422666 1.401742 0.000000 25 C 2.412523 2.788010 2.416609 1.387445 0.000000 26 C 8.092025 9.144264 9.124311 8.026676 6.809396 27 C 8.758740 9.677888 9.459683 8.251095 7.158224 28 C 10.139477 11.059136 10.816415 9.584830 8.514581 29 C 10.905543 11.924289 11.806056 10.626407 9.475198 30 C 10.388395 11.506803 11.550144 10.463107 9.223728 31 C 9.035257 10.176922 10.280800 9.245704 7.976122 32 H 7.892939 8.377342 8.214951 7.532083 6.995050 33 H 9.160153 10.136164 10.225521 9.336631 8.271191 34 H 5.175827 6.069631 5.930685 4.824648 3.644770 35 H 6.811516 8.085596 8.426460 7.569168 6.191583 36 H 2.943284 4.261470 5.281469 5.283247 4.285767 37 H 1.083307 2.131930 3.390703 3.869195 3.399620 38 H 2.147068 1.082886 2.155203 3.403149 3.870850 39 H 3.869113 3.403414 2.154094 1.082936 2.147439 40 H 3.392898 3.869822 3.396556 2.142146 1.081817 41 H 8.312823 9.117815 8.770102 7.512742 6.520924 42 H 11.980225 12.987805 12.840340 11.639683 10.509858 43 H 11.116697 12.287172 12.412432 11.369550 10.097217 44 H 7.138523 8.312894 8.660654 7.898952 6.654053 45 H 5.469395 6.588703 6.925263 6.223212 5.025408 46 H 6.490713 7.476302 7.352916 6.184774 4.954659 47 H 6.803016 7.954420 8.101096 7.120467 5.809012 48 H 7.864649 8.968561 8.972650 7.854158 6.570346 26 27 28 29 30 26 C 0.000000 27 C 1.398503 0.000000 28 C 2.410696 1.385068 0.000000 29 C 2.833746 2.431495 1.385272 0.000000 30 C 2.448958 2.788006 2.380452 1.392144 0.000000 31 C 1.395778 2.377719 2.717048 2.394618 1.384496 32 H 5.773397 5.813618 6.665498 7.417328 7.386454 33 H 3.136896 3.604565 4.025088 4.073269 3.652336 34 H 3.211655 3.609698 4.993019 5.888744 5.656840 35 H 2.785189 4.067052 5.027177 5.092315 4.138612 36 H 7.333343 8.352237 9.636476 10.067180 9.248596 37 H 8.376704 9.184187 10.552665 11.206529 10.565706 38 H 10.112569 10.691275 12.075242 12.911856 12.448858 39 H 8.262276 8.305009 9.585183 10.716905 10.693368 40 H 6.007005 6.241553 7.572869 8.579723 8.418625 41 H 2.148459 1.080469 2.144832 3.403678 3.868344 42 H 3.915749 3.405236 2.146390 1.082242 2.165567 43 H 3.413579 3.870090 3.377441 2.164420 1.082652 44 H 2.757116 4.005128 4.948533 5.017555 4.087178 45 H 3.476633 4.505376 5.732599 6.164179 5.460267 46 H 3.351949 3.691541 4.757487 5.452597 5.229125 47 H 4.026218 4.759209 5.663110 5.975103 5.409747 48 H 2.686152 3.229759 3.956876 4.252045 3.848655 31 32 33 34 35 31 C 0.000000 32 H 6.613028 0.000000 33 H 3.153403 4.161851 0.000000 34 H 4.461126 5.035025 4.913371 0.000000 35 H 2.865947 7.158010 4.840418 3.522694 0.000000 36 H 7.890331 8.665735 8.602718 5.304068 5.198939 37 H 9.189201 8.271037 9.314092 5.690930 6.819118 38 H 11.102921 9.082749 10.963344 7.082733 8.950131 39 H 9.551662 7.665776 9.626732 5.112259 8.110080 40 H 7.230387 6.699779 7.698604 2.885187 5.656732 41 H 3.365366 5.474159 4.129916 3.158258 4.543731 42 H 3.388182 8.210720 4.841074 6.938351 6.099521 43 H 2.134855 8.162374 4.189815 6.580377 4.608603 44 H 2.842066 5.149596 2.758792 3.659227 2.568317 45 H 4.131082 4.571628 3.826540 2.571710 3.004840 46 H 4.258926 7.571173 6.265797 2.743435 3.064980 47 H 4.433238 8.688672 6.861476 3.964993 2.506288 48 H 3.064667 8.027187 5.753966 3.809653 2.477924 36 37 38 39 40 36 H 0.000000 37 H 2.337473 0.000000 38 H 4.724806 2.456141 0.000000 39 H 6.293250 4.952073 4.296778 0.000000 40 H 4.754630 4.295466 4.952665 2.471168 0.000000 41 H 8.255355 8.847878 10.152138 7.467407 5.563063 42 H 11.128274 12.287662 13.980938 11.688935 9.593327 43 H 9.755829 11.211980 13.198749 11.651139 9.332048 44 H 6.037178 7.120832 9.105900 8.430281 6.229572 45 H 4.831275 5.536810 7.391181 6.809775 4.730893 46 H 5.853969 6.930475 8.502951 6.402399 4.068580 47 H 5.398591 7.001096 8.888400 7.528176 5.142187 48 H 6.725820 8.145023 9.957239 8.116851 5.733166 41 42 43 44 45 41 H 0.000000 42 H 4.285841 0.000000 43 H 4.950528 2.525249 0.000000 44 H 4.481402 6.017589 4.567311 0.000000 45 H 4.576125 7.222409 6.110712 1.768488 0.000000 46 H 3.551099 6.401834 6.054474 4.798498 4.440530 47 H 4.942590 6.886257 5.978533 4.919112 4.826800 48 H 3.606847 5.145937 4.533235 4.428931 4.745198 46 47 48 46 H 0.000000 47 H 1.771743 0.000000 48 H 1.770830 1.768165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271227 0.0707331 0.0648110 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5873890461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.02223 SCF Done: E(RB3LYP) = -1795.82653969 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90283 -24.70864 -24.70373 -19.13645 -14.41384 Alpha occ. eigenvalues -- -14.35158 -14.33876 -14.32967 -14.32044 -10.27834 Alpha occ. eigenvalues -- -10.27460 -10.27342 -10.26241 -10.24992 -10.23487 Alpha occ. eigenvalues -- -10.23292 -10.23076 -10.23010 -10.22941 -10.22143 Alpha occ. eigenvalues -- -10.21758 -10.21637 -10.21445 -10.20744 -10.20702 Alpha occ. eigenvalues -- -10.20369 -10.20199 -10.19997 -10.19922 -10.19744 Alpha occ. eigenvalues -- -10.17347 -7.98890 -5.95154 -5.94784 -5.94527 Alpha occ. eigenvalues -- -1.24481 -1.24313 -1.09549 -1.05348 -0.99289 Alpha occ. eigenvalues -- -0.93222 -0.92219 -0.89386 -0.89224 -0.85994 Alpha occ. eigenvalues -- -0.83680 -0.82165 -0.81298 -0.79047 -0.77752 Alpha occ. eigenvalues -- -0.77219 -0.75481 -0.74280 -0.68901 -0.67320 Alpha occ. eigenvalues -- -0.65695 -0.64910 -0.64067 -0.64048 -0.62137 Alpha occ. eigenvalues -- -0.61073 -0.60390 -0.57464 -0.57333 -0.55902 Alpha occ. eigenvalues -- -0.55389 -0.55053 -0.53493 -0.52998 -0.51152 Alpha occ. eigenvalues -- -0.50536 -0.49447 -0.49337 -0.48555 -0.48315 Alpha occ. eigenvalues -- -0.47550 -0.47150 -0.46308 -0.45712 -0.45539 Alpha occ. eigenvalues -- -0.44806 -0.44685 -0.44516 -0.44083 -0.43750 Alpha occ. eigenvalues -- -0.43079 -0.41986 -0.41601 -0.41523 -0.40388 Alpha occ. eigenvalues -- -0.39648 -0.39211 -0.39059 -0.38457 -0.38064 Alpha occ. eigenvalues -- -0.37586 -0.37405 -0.36746 -0.36527 -0.35526 Alpha occ. eigenvalues -- -0.35260 -0.34916 -0.31686 -0.31087 -0.30596 Alpha occ. eigenvalues -- -0.30047 -0.29893 -0.29810 -0.28383 -0.28141 Alpha occ. eigenvalues -- -0.27758 -0.26155 -0.24500 Alpha virt. eigenvalues -- -0.08028 -0.05102 -0.04232 -0.03393 -0.02512 Alpha virt. eigenvalues -- -0.01829 -0.01234 -0.00856 -0.00033 0.00401 Alpha virt. eigenvalues -- 0.00741 0.00805 0.01087 0.01130 0.01403 Alpha virt. eigenvalues -- 0.02089 0.02256 0.02370 0.02629 0.02868 Alpha virt. eigenvalues -- 0.02996 0.03425 0.03975 0.04298 0.04463 Alpha virt. eigenvalues -- 0.05074 0.05194 0.05457 0.05557 0.06057 Alpha virt. eigenvalues -- 0.06220 0.06439 0.07020 0.07211 0.07354 Alpha virt. eigenvalues -- 0.07694 0.07934 0.08282 0.08398 0.08754 Alpha virt. eigenvalues -- 0.09129 0.09275 0.09842 0.09925 0.10039 Alpha virt. eigenvalues -- 0.10313 0.10419 0.10634 0.10839 0.11107 Alpha virt. eigenvalues -- 0.11333 0.11617 0.11829 0.12051 0.12146 Alpha virt. eigenvalues -- 0.12419 0.12593 0.12748 0.12807 0.12999 Alpha virt. eigenvalues -- 0.13076 0.13316 0.13459 0.13550 0.13684 Alpha virt. eigenvalues -- 0.13964 0.14092 0.14386 0.14559 0.14904 Alpha virt. eigenvalues -- 0.14985 0.15083 0.15480 0.15571 0.15813 Alpha virt. eigenvalues -- 0.15987 0.16268 0.16330 0.16493 0.16802 Alpha virt. eigenvalues -- 0.17112 0.17281 0.17386 0.17657 0.17963 Alpha virt. eigenvalues -- 0.18389 0.18556 0.18677 0.18800 0.18903 Alpha virt. eigenvalues -- 0.19198 0.19381 0.19842 0.19965 0.20223 Alpha virt. eigenvalues -- 0.20510 0.20614 0.20811 0.21007 0.21209 Alpha virt. eigenvalues -- 0.21788 0.21988 0.22076 0.22348 0.22589 Alpha virt. eigenvalues -- 0.22834 0.22997 0.23277 0.23484 0.23659 Alpha virt. eigenvalues -- 0.24218 0.24383 0.24403 0.24541 0.24925 Alpha virt. eigenvalues -- 0.25031 0.25271 0.25383 0.25623 0.25834 Alpha virt. eigenvalues -- 0.26208 0.26356 0.26487 0.26717 0.26863 Alpha virt. eigenvalues -- 0.27147 0.27217 0.27364 0.27584 0.27902 Alpha virt. eigenvalues -- 0.28047 0.28306 0.28350 0.28885 0.29023 Alpha virt. eigenvalues -- 0.29258 0.29445 0.29654 0.29945 0.30188 Alpha virt. eigenvalues -- 0.30459 0.30692 0.30981 0.31172 0.31516 Alpha virt. eigenvalues -- 0.31676 0.31845 0.32257 0.32529 0.32910 Alpha virt. eigenvalues -- 0.33054 0.33350 0.33714 0.33862 0.34317 Alpha virt. eigenvalues -- 0.34534 0.34777 0.35223 0.35365 0.35690 Alpha virt. eigenvalues -- 0.36152 0.36402 0.36630 0.36885 0.37135 Alpha virt. eigenvalues -- 0.37645 0.37920 0.38315 0.38811 0.39116 Alpha virt. eigenvalues -- 0.39378 0.40016 0.40438 0.41060 0.41324 Alpha virt. eigenvalues -- 0.41509 0.42012 0.42381 0.42687 0.42977 Alpha virt. eigenvalues -- 0.43551 0.44154 0.44602 0.44825 0.45231 Alpha virt. eigenvalues -- 0.45743 0.46238 0.46344 0.47004 0.47721 Alpha virt. eigenvalues -- 0.48061 0.48832 0.49289 0.50166 0.50749 Alpha virt. eigenvalues -- 0.51199 0.52283 0.52445 0.53039 0.53821 Alpha virt. eigenvalues -- 0.54164 0.54518 0.55027 0.55406 0.55663 Alpha virt. eigenvalues -- 0.56840 0.57111 0.57381 0.57958 0.58325 Alpha virt. eigenvalues -- 0.58670 0.58877 0.59146 0.59764 0.60083 Alpha virt. eigenvalues -- 0.60191 0.60951 0.61071 0.61693 0.61984 Alpha virt. eigenvalues -- 0.62140 0.63229 0.63399 0.63537 0.63779 Alpha virt. eigenvalues -- 0.64462 0.64804 0.65053 0.65687 0.66219 Alpha virt. eigenvalues -- 0.66324 0.66594 0.67097 0.67363 0.68263 Alpha virt. eigenvalues -- 0.68552 0.69043 0.69568 0.69986 0.70312 Alpha virt. eigenvalues -- 0.70490 0.71246 0.71862 0.72182 0.72516 Alpha virt. eigenvalues -- 0.72591 0.73512 0.74279 0.74780 0.75057 Alpha virt. eigenvalues -- 0.75619 0.76353 0.76486 0.76940 0.76966 Alpha virt. eigenvalues -- 0.77237 0.77989 0.78214 0.78726 0.79203 Alpha virt. eigenvalues -- 0.79812 0.80472 0.80901 0.81099 0.81838 Alpha virt. eigenvalues -- 0.81931 0.83123 0.83368 0.83839 0.84744 Alpha virt. eigenvalues -- 0.85079 0.85663 0.86199 0.86495 0.87314 Alpha virt. eigenvalues -- 0.87815 0.88242 0.88337 0.88540 0.88809 Alpha virt. eigenvalues -- 0.89526 0.89656 0.89994 0.90526 0.91084 Alpha virt. eigenvalues -- 0.91375 0.91957 0.92655 0.94034 0.94078 Alpha virt. eigenvalues -- 0.94429 0.94901 0.95320 0.95646 0.96031 Alpha virt. eigenvalues -- 0.96186 0.97235 0.97423 0.97692 0.98712 Alpha virt. eigenvalues -- 0.99279 0.99429 0.99764 1.00135 1.00322 Alpha virt. eigenvalues -- 1.01252 1.02062 1.02835 1.03236 1.03596 Alpha virt. eigenvalues -- 1.04048 1.04342 1.05205 1.05289 1.05746 Alpha virt. eigenvalues -- 1.05983 1.06858 1.07070 1.07612 1.08363 Alpha virt. eigenvalues -- 1.08833 1.09451 1.11384 1.11558 1.12922 Alpha virt. eigenvalues -- 1.12928 1.13714 1.13988 1.14925 1.15752 Alpha virt. eigenvalues -- 1.17659 1.18077 1.18750 1.19445 1.22294 Alpha virt. eigenvalues -- 1.22906 1.24806 1.25069 1.26601 1.27331 Alpha virt. eigenvalues -- 1.27449 1.28418 1.28973 1.29424 1.29935 Alpha virt. eigenvalues -- 1.31156 1.31504 1.32950 1.33473 1.34156 Alpha virt. eigenvalues -- 1.34315 1.36095 1.36268 1.38258 1.39918 Alpha virt. eigenvalues -- 1.40681 1.42137 1.42816 1.44163 1.44195 Alpha virt. eigenvalues -- 1.44983 1.45510 1.46648 1.47007 1.48390 Alpha virt. eigenvalues -- 1.49032 1.49746 1.50620 1.50747 1.51327 Alpha virt. eigenvalues -- 1.51514 1.51935 1.52030 1.53256 1.53573 Alpha virt. eigenvalues -- 1.54394 1.54857 1.55360 1.55713 1.57064 Alpha virt. eigenvalues -- 1.57149 1.57568 1.57844 1.59524 1.59985 Alpha virt. eigenvalues -- 1.60574 1.61287 1.61611 1.62321 1.62746 Alpha virt. eigenvalues -- 1.62948 1.63791 1.65098 1.65495 1.66318 Alpha virt. eigenvalues -- 1.67151 1.67643 1.68514 1.68782 1.69362 Alpha virt. eigenvalues -- 1.69687 1.69910 1.70432 1.71586 1.72129 Alpha virt. eigenvalues -- 1.72719 1.73508 1.73798 1.74187 1.74998 Alpha virt. eigenvalues -- 1.75739 1.75892 1.76423 1.76983 1.77254 Alpha virt. eigenvalues -- 1.78482 1.79081 1.79679 1.81185 1.81682 Alpha virt. eigenvalues -- 1.82292 1.83579 1.84940 1.86501 1.87366 Alpha virt. eigenvalues -- 1.88398 1.88714 1.90466 1.90713 1.91246 Alpha virt. eigenvalues -- 1.91601 1.92170 1.92788 1.93066 1.94595 Alpha virt. eigenvalues -- 1.94733 1.95765 1.96128 1.96577 1.96796 Alpha virt. eigenvalues -- 1.97538 1.98209 1.98441 1.99467 2.00439 Alpha virt. eigenvalues -- 2.01607 2.02468 2.04721 2.04969 2.05416 Alpha virt. eigenvalues -- 2.05677 2.07626 2.07728 2.08301 2.08783 Alpha virt. eigenvalues -- 2.09185 2.09518 2.09792 2.10731 2.11750 Alpha virt. eigenvalues -- 2.12807 2.13477 2.14198 2.14611 2.15386 Alpha virt. eigenvalues -- 2.17742 2.17956 2.20402 2.20685 2.22165 Alpha virt. eigenvalues -- 2.22284 2.25141 2.25196 2.26804 2.27389 Alpha virt. eigenvalues -- 2.28871 2.29583 2.30760 2.31617 2.33422 Alpha virt. eigenvalues -- 2.34120 2.34480 2.35237 2.36878 2.38007 Alpha virt. eigenvalues -- 2.39873 2.40964 2.41782 2.43191 2.44150 Alpha virt. eigenvalues -- 2.45044 2.45575 2.45720 2.46223 2.47198 Alpha virt. eigenvalues -- 2.50768 2.53047 2.54042 2.55956 2.57076 Alpha virt. eigenvalues -- 2.59268 2.60239 2.61365 2.61526 2.61587 Alpha virt. eigenvalues -- 2.62577 2.63338 2.63464 2.63574 2.64784 Alpha virt. eigenvalues -- 2.65343 2.66275 2.67508 2.67736 2.68934 Alpha virt. eigenvalues -- 2.69763 2.70377 2.71040 2.71407 2.72699 Alpha virt. eigenvalues -- 2.73619 2.74014 2.74872 2.76014 2.76275 Alpha virt. eigenvalues -- 2.76769 2.76849 2.77850 2.78453 2.78616 Alpha virt. eigenvalues -- 2.80148 2.80384 2.80679 2.81758 2.82138 Alpha virt. eigenvalues -- 2.82691 2.83029 2.84364 2.84924 2.85280 Alpha virt. eigenvalues -- 2.86673 2.88310 2.88668 2.90503 2.90695 Alpha virt. eigenvalues -- 2.91041 2.91866 2.92825 2.93024 2.93780 Alpha virt. eigenvalues -- 2.95265 2.96578 2.97003 2.97833 2.98835 Alpha virt. eigenvalues -- 3.00165 3.00817 3.01641 3.02383 3.05385 Alpha virt. eigenvalues -- 3.06414 3.06941 3.07814 3.08238 3.08960 Alpha virt. eigenvalues -- 3.10402 3.13024 3.13555 3.13948 3.17128 Alpha virt. eigenvalues -- 3.18167 3.18967 3.19473 3.19729 3.20904 Alpha virt. eigenvalues -- 3.23223 3.24054 3.25658 3.27272 3.30383 Alpha virt. eigenvalues -- 3.34771 3.36317 3.37517 3.40783 3.42259 Alpha virt. eigenvalues -- 3.43370 3.47258 3.49585 3.52220 3.53649 Alpha virt. eigenvalues -- 3.54382 3.55192 3.57303 3.58236 3.61085 Alpha virt. eigenvalues -- 3.65834 3.67712 3.68977 3.69799 3.74549 Alpha virt. eigenvalues -- 3.77735 3.79119 3.80366 3.80614 3.82297 Alpha virt. eigenvalues -- 3.82996 3.84138 3.85685 3.88232 3.91074 Alpha virt. eigenvalues -- 3.92207 3.94423 3.95185 3.97188 3.97322 Alpha virt. eigenvalues -- 3.97776 3.98690 4.01137 4.01624 4.03333 Alpha virt. eigenvalues -- 4.04858 4.06096 4.07622 4.08991 4.12612 Alpha virt. eigenvalues -- 4.12957 4.14937 4.17474 4.19562 4.20240 Alpha virt. eigenvalues -- 4.23440 4.25227 4.36184 4.46465 4.47571 Alpha virt. eigenvalues -- 4.59700 4.60978 4.64784 4.80810 4.82423 Alpha virt. eigenvalues -- 4.84513 4.86239 4.88413 5.07257 5.09821 Alpha virt. eigenvalues -- 5.21532 5.43320 5.52448 5.73136 6.33890 Alpha virt. eigenvalues -- 6.38685 6.44643 6.51996 6.71179 6.80737 Alpha virt. eigenvalues -- 8.04246 17.30647 17.48816 17.53809 23.55924 Alpha virt. eigenvalues -- 23.58927 23.75627 23.76654 23.85551 23.85851 Alpha virt. eigenvalues -- 23.88263 23.90458 23.92453 23.93436 23.93830 Alpha virt. eigenvalues -- 23.94695 23.99408 24.01061 24.01221 24.04881 Alpha virt. eigenvalues -- 24.08139 24.08790 24.09398 24.16034 24.17038 Alpha virt. eigenvalues -- 24.44779 35.48268 35.53792 35.64509 35.68397 Alpha virt. eigenvalues -- 35.88180 50.01835 66.80064 66.83436 189.22461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.016489 0.000569 0.000006 -0.029250 -0.028595 0.011074 2 F 0.000569 8.998146 0.000137 -0.001100 -0.004639 0.000251 3 F 0.000006 0.000137 9.154592 0.000591 0.000574 0.000083 4 O -0.029250 -0.001100 0.000591 7.902657 0.004383 0.016219 5 N -0.028595 -0.004639 0.000574 0.004383 7.269799 0.088122 6 N 0.011074 0.000251 0.000083 0.016219 0.088122 7.034315 7 N -0.001109 -0.000363 0.000367 -0.003414 0.038860 -0.035657 8 N -0.132298 -0.000211 -0.000021 0.065034 0.000486 -0.007293 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005364 -0.001795 0.000600 -0.000845 -0.077308 0.192155 11 C 0.010827 0.008952 -0.006528 -0.001931 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0.446491 0.028078 -0.000400 -0.000506 12 C -0.404345 -0.007990 0.025224 -0.022073 0.090167 -0.009332 13 C -7.051412 0.010346 -0.025278 -0.201966 -0.269800 -0.005426 14 C -0.729523 0.000279 0.026974 -0.234788 0.426284 -0.015999 15 C -0.398986 0.000450 -0.012204 -0.138020 -0.255398 0.007919 16 C 1.534826 -0.001396 0.009575 0.042299 -0.044727 0.072874 17 C -0.031808 -0.000502 -0.003333 -0.083652 -0.072013 0.612820 18 C 0.211387 0.000714 0.006038 0.016554 0.265286 -0.218500 19 C -0.000090 0.000018 -0.000009 -0.000871 -0.000323 0.006117 20 C -0.023752 -0.000163 0.000116 0.002545 0.017314 -0.060362 21 C 0.000763 -0.000175 -0.000053 0.000056 0.011210 0.023612 22 C -0.001726 0.000007 -0.000038 -0.003446 -0.000368 0.005942 23 C 0.000121 -0.000011 -0.000015 0.026511 -0.001497 0.007745 24 C -0.004268 0.000066 0.000060 -0.015580 -0.009955 0.017047 25 C 0.001511 0.000312 0.000704 0.053847 -0.023370 -0.047362 26 C -0.410176 0.001492 -0.028954 0.328948 -0.354028 0.001616 27 C -1.431190 0.001097 -0.023700 -0.136157 0.033781 -0.000549 28 C -5.514111 0.001066 -0.006136 -0.115306 0.017962 -0.000085 29 C 4.183553 -0.000440 0.011111 0.049070 0.015935 0.000009 30 C -11.377216 0.000074 0.008536 -0.049107 0.130801 0.000080 31 C 27.903581 -0.003355 -0.017531 0.244195 0.050180 0.000538 32 H -0.003355 0.470282 0.000229 -0.002405 -0.000354 -0.000001 33 H -0.017531 0.000229 0.481362 0.003457 0.005512 -0.000059 34 H 0.244195 -0.002405 0.003457 0.764149 0.041874 -0.001267 35 H 0.050180 -0.000354 0.005512 0.041874 0.709694 -0.000336 36 H 0.000538 -0.000001 -0.000059 -0.001267 -0.000336 0.436185 37 H 0.000168 -0.000006 0.000012 0.000913 -0.000065 -0.011244 38 H -0.000013 0.000003 0.000000 -0.000291 0.000016 0.001934 39 H -0.000078 -0.000034 0.000004 0.001667 0.000146 -0.000380 40 H -0.006964 0.000277 -0.000090 -0.062455 -0.006056 0.001714 41 H 0.043312 0.000493 -0.003443 -0.045792 -0.008283 0.000049 42 H 0.104923 -0.000010 -0.000329 0.000594 -0.000837 0.000000 43 H -0.468779 0.000004 0.000080 -0.000855 -0.001088 0.000000 44 H 0.246766 -0.000089 -0.016361 0.006095 -0.025699 0.000463 45 H -0.138370 -0.000939 0.003138 -0.004863 0.031613 0.001700 46 H -0.029575 -0.000082 0.000313 0.027025 0.019865 -0.000003 47 H -0.018081 0.000021 -0.000381 -0.011159 -0.041325 0.000125 48 H 0.055469 0.000022 -0.001246 -0.008740 -0.006097 0.000434 37 38 39 40 41 42 1 S 0.035510 -0.001491 -0.000253 0.001694 -0.001568 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000740 0.001424 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027365 -0.023694 4 O -0.000093 0.000033 0.000171 0.001850 0.011867 -0.000127 5 N -0.000122 0.000022 0.000163 -0.001306 0.004088 0.000309 6 N 0.000096 0.000012 0.000120 -0.002379 -0.011480 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000053 0.001875 -0.000178 8 N -0.000521 -0.000704 -0.001410 0.013507 -0.005244 -0.000005 9 N 0.000083 -0.000014 0.001000 -0.000660 -0.000000 0.000000 10 C -0.000019 0.000003 -0.000045 0.001383 -0.004160 -0.000002 11 C 0.000205 -0.000001 0.000064 -0.001233 -0.007151 0.000718 12 C 0.000951 -0.000226 0.000954 -0.018543 -0.002295 -0.002213 13 C 0.002073 0.000077 -0.002489 0.067730 0.022617 0.012752 14 C 0.000954 0.000147 0.003055 -0.025870 -0.006898 -0.003821 15 C -0.001691 0.000115 -0.000775 0.027426 0.018115 0.001894 16 C -0.026514 0.000972 -0.001063 0.001540 0.008874 0.001998 17 C -0.089559 0.022971 -0.000808 0.091895 0.003922 0.000039 18 C 0.032177 -0.016502 -0.002484 -0.028525 -0.003853 0.000006 19 C 0.017489 -0.090717 -0.101107 0.041946 0.000050 -0.000000 20 C -0.030343 0.034256 0.067208 -0.127619 -0.002868 0.000010 21 C 0.401024 -0.019101 0.030161 -0.023901 -0.000225 0.000002 22 C 0.036726 0.313851 0.067405 -0.042283 -0.000237 0.000000 23 C -0.012234 -0.012495 -0.022863 -0.093283 -0.000184 -0.000000 24 C -0.034680 0.052210 0.246821 0.136826 0.001021 -0.000007 25 C 0.013426 0.020831 0.006739 0.378147 0.000489 -0.000029 26 C 0.000360 -0.000051 -0.000861 -0.003633 -0.015141 0.097373 27 C 0.000081 0.000009 0.000072 0.005123 0.579336 -0.113826 28 C -0.000013 0.000002 -0.000001 0.004561 -0.219245 -0.225424 29 C 0.000001 -0.000000 -0.000013 -0.000248 -0.223753 0.590555 30 C 0.000005 0.000001 0.000018 0.000186 0.146237 -0.143995 31 C 0.000168 -0.000013 -0.000078 -0.006964 0.043312 0.104923 32 H -0.000006 0.000003 -0.000034 0.000277 0.000493 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000090 -0.003443 -0.000329 34 H 0.000913 -0.000291 0.001667 -0.062455 -0.045792 0.000594 35 H -0.000065 0.000016 0.000146 -0.006056 -0.008283 -0.000837 36 H -0.011244 0.001934 -0.000380 0.001714 0.000049 0.000000 37 H 0.542192 -0.027316 0.003841 -0.007665 0.000005 0.000000 38 H -0.027316 0.494311 -0.004284 0.004712 -0.000001 0.000000 39 H 0.003841 -0.004284 0.498232 -0.031260 -0.000089 0.000000 40 H -0.007665 0.004712 -0.031260 0.576737 0.003073 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003073 0.516124 -0.006201 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006201 0.484397 43 H -0.000000 0.000000 -0.000000 0.000011 0.003805 -0.019778 44 H 0.000002 -0.000018 -0.000024 0.000038 0.002017 -0.000004 45 H -0.001700 0.000131 0.000131 -0.003892 -0.002043 -0.000215 46 H 0.000171 -0.000041 0.000476 -0.009229 -0.008838 -0.000035 47 H -0.000263 0.000027 -0.000139 0.004232 0.001826 0.000162 48 H -0.000050 0.000003 -0.000007 0.000665 0.003809 -0.000581 43 44 45 46 47 48 1 S 0.000135 -0.019063 -0.103045 0.013913 -0.024527 -0.017906 2 F -0.016350 -0.014667 -0.002120 -0.001999 0.002065 -0.002653 3 F 0.001621 -0.000052 -0.000100 0.000056 -0.000119 -0.000488 4 O -0.000221 0.008062 0.001418 0.008561 -0.000714 0.001558 5 N -0.001836 -0.079424 0.044045 -0.003510 0.000689 0.002185 6 N -0.000735 -0.000267 -0.011758 0.001549 -0.000177 -0.000816 7 N -0.000036 0.002063 0.007007 -0.000008 0.000042 0.000232 8 N -0.000078 -0.004743 0.016571 0.019659 -0.007756 0.014067 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020464 -0.012770 -0.000618 0.000252 0.000121 11 C 0.002550 -0.028982 0.038942 0.001497 -0.001200 -0.005021 12 C -0.003879 0.484228 0.444460 0.016829 -0.018257 -0.034917 13 C 0.013798 -0.088019 -0.189807 -0.097234 0.026650 -0.077937 14 C -0.004925 -0.153740 0.160948 0.081877 -0.089892 -0.123118 15 C 0.003022 0.024500 -0.046075 0.379635 0.503233 0.463180 16 C -0.011113 0.090148 -0.006347 -0.042128 0.031499 -0.011271 17 C 0.000042 0.029911 0.110574 -0.028285 0.041918 0.010150 18 C -0.000748 -0.094987 -0.076418 0.054085 -0.106919 0.022405 19 C 0.000000 0.000059 0.001778 -0.000451 0.000099 -0.000028 20 C -0.000032 -0.005432 0.012290 0.009140 -0.003349 0.001014 21 C -0.000020 -0.003952 0.011615 0.005253 -0.003374 0.001332 22 C -0.000001 -0.000963 0.003860 0.001092 0.000411 -0.000056 23 C 0.000001 0.000389 0.001472 0.001461 -0.000495 -0.000308 24 C 0.000021 0.000261 0.004900 -0.008537 0.002079 -0.000845 25 C 0.000074 0.001454 -0.032415 0.007745 -0.003322 -0.004513 26 C 0.000836 -0.008881 -0.132547 -0.077806 0.045868 0.037102 27 C 0.087145 -0.010950 -0.004887 0.020551 0.003188 0.011429 28 C 0.096999 -0.012614 0.027536 0.003073 0.005218 -0.031146 29 C -0.204787 0.028649 -0.016526 0.003970 -0.000778 0.003740 30 C 0.785141 -0.047192 0.019855 -0.011350 -0.003047 0.051803 31 C -0.468779 0.246766 -0.138370 -0.029575 -0.018081 0.055469 32 H 0.000004 -0.000089 -0.000939 -0.000082 0.000021 0.000022 33 H 0.000080 -0.016361 0.003138 0.000313 -0.000381 -0.001246 34 H -0.000855 0.006095 -0.004863 0.027025 -0.011159 -0.008740 35 H -0.001088 -0.025699 0.031613 0.019865 -0.041325 -0.006097 36 H 0.000000 0.000463 0.001700 -0.000003 0.000125 0.000434 37 H -0.000000 0.000002 -0.001700 0.000171 -0.000263 -0.000050 38 H 0.000000 -0.000018 0.000131 -0.000041 0.000027 0.000003 39 H -0.000000 -0.000024 0.000131 0.000476 -0.000139 -0.000007 40 H 0.000011 0.000038 -0.003892 -0.009229 0.004232 0.000665 41 H 0.003805 0.002017 -0.002043 -0.008838 0.001826 0.003809 42 H -0.019778 -0.000004 -0.000215 -0.000035 0.000162 -0.000581 43 H 0.492241 -0.001432 0.000553 -0.000142 0.000245 -0.000420 44 H -0.001432 0.548529 -0.068867 -0.002518 0.003807 -0.000152 45 H 0.000553 -0.068867 0.597383 0.002989 -0.005144 0.000333 46 H -0.000142 -0.002518 0.002989 0.503225 -0.035059 -0.030673 47 H 0.000245 0.003807 -0.005144 -0.035059 0.551892 -0.022574 48 H -0.000420 -0.000152 0.000333 -0.030673 -0.022574 0.543387 Mulliken charges: 1 1 S -0.341845 2 F -0.124846 3 F -0.177770 4 O -0.038131 5 N 0.207633 6 N -0.040494 7 N -0.201602 8 N 0.420252 9 N -0.252398 10 C -0.042276 11 C -0.147621 12 C -1.254224 13 C 0.400992 14 C -0.059074 15 C -0.815938 16 C 0.346319 17 C -0.080518 18 C -0.560825 19 C -1.809263 20 C 0.828997 21 C -0.381075 22 C -0.656318 23 C 2.250552 24 C -0.733162 25 C 0.045787 26 C 0.915763 27 C -0.066461 28 C -0.497605 29 C 0.114104 30 C -0.255038 31 C -0.939844 32 H 0.204705 33 H 0.233225 34 H 0.346768 35 H 0.273700 36 H 0.324455 37 H 0.155647 38 H 0.226618 39 H 0.242020 40 H 0.131824 41 H 0.232610 42 H 0.243854 43 H 0.249044 44 H 0.232115 45 H 0.315610 46 H 0.204107 47 H 0.172504 48 H 0.157125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341845 2 F -0.124846 3 F -0.177770 4 O 0.308636 5 N 0.207633 6 N -0.040494 7 N -0.201602 8 N 0.420252 9 N -0.252398 10 C 0.162429 11 C 0.085604 12 C -0.706499 13 C 0.400992 14 C 0.214626 15 C -0.282202 16 C 0.346319 17 C 0.243936 18 C -0.560825 19 C -1.809263 20 C 0.828997 21 C -0.225428 22 C -0.429699 23 C 2.250552 24 C -0.491142 25 C 0.177610 26 C 0.915763 27 C 0.166149 28 C -0.497605 29 C 0.357957 30 C -0.005994 31 C -0.939844 Electronic spatial extent (au): = 100230.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9257 Y= 1.1164 Z= -3.4470 Tot= 12.4640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.6114 YY= -195.7814 ZZ= -242.2223 XY= -96.3897 XZ= -88.6972 YZ= -4.1445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5936 YY= 19.4236 ZZ= -27.0173 XY= -96.3897 XZ= -88.6972 YZ= -4.1445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.0613 YYY= -5191.1439 ZZZ= -4048.4314 XYY= -1000.0350 XXY= -1730.0892 XXZ= -1244.3206 XZZ= -1003.4459 YZZ= -1561.9358 YYZ= -1200.1056 XYZ= -539.5275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4191.0481 YYYY= -96109.8987 ZZZZ= -61213.7612 XXXY= -2287.1379 XXXZ= -2920.7538 YYYX= -11737.9008 YYYZ= -27575.5065 ZZZX= -12585.9192 ZZZY= -24075.4570 XXYY= -16682.0697 XXZZ= -11216.4248 YYZZ= -21828.7214 XXYZ= -8595.6662 YYXZ= -4804.6743 ZZXY= -5265.1045 N-N= 3.101587389046D+03 E-N=-1.041095183968D+04 KE= 1.789717516696D+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 0.001137700 -0.000755714 0.000683594 2 9 0.001050483 -0.000335926 -0.000540730 3 9 0.004282235 -0.001356763 -0.002369863 4 8 0.003647337 -0.000180049 0.000987818 5 7 0.001324282 0.002524811 -0.002514271 6 7 0.001088685 0.001855476 -0.001585210 7 7 0.002827758 0.000110396 0.001636058 8 7 0.002296196 0.000015652 -0.000717258 9 7 0.001568978 -0.000939431 0.001354913 10 6 0.003128707 0.000216027 0.002390023 11 6 -0.005908690 -0.003508242 -0.000376330 12 6 -0.002948704 -0.001227706 -0.000238502 13 6 -0.002497737 0.001020335 -0.001193892 14 6 -0.000089309 0.000323325 0.000099750 15 6 0.000199992 0.000147205 -0.000244083 16 6 -0.001983418 0.000601263 0.000478605 17 6 -0.000245998 0.000130547 -0.000276689 18 6 -0.000445950 0.000283454 -0.000077837 19 6 -0.002391094 0.001497345 -0.002256368 20 6 -0.000583672 0.000176103 -0.000404227 21 6 -0.000677199 0.000516003 0.001122400 22 6 -0.000344342 0.000047801 0.001606959 23 6 -0.000043405 0.000019229 0.000066364 24 6 0.001667642 -0.000666965 -0.001016049 25 6 0.000745463 -0.000233478 -0.000314048 26 6 -0.000160370 0.000286990 0.000464886 27 6 0.000637663 0.000116773 -0.000517014 28 6 -0.005362387 0.001729761 0.003171474 29 6 0.000718019 -0.000250003 -0.000411716 30 6 -0.000180073 -0.000032169 0.000253943 31 6 -0.000548539 0.000262667 -0.000039160 32 1 0.000306741 0.000079686 0.000214338 33 1 -0.000294280 -0.000164184 0.000378627 34 1 -0.001673883 -0.001665244 0.000790988 35 1 0.000502281 -0.000412023 0.000198366 36 1 -0.000347656 0.000210613 0.000045106 37 1 0.000221954 -0.000409014 0.000122649 38 1 -0.000581303 0.000261836 -0.000165285 39 1 -0.000181404 0.000045832 -0.000476084 40 1 0.000342328 -0.000312610 0.000128329 41 1 -0.000108373 -0.000163848 -0.000478104 42 1 -0.000480177 0.000196618 -0.000044772 43 1 0.000307558 -0.000033221 -0.000292496 44 1 0.000667547 -0.000276283 0.000643684 45 1 -0.000579208 0.000253208 -0.000421938 46 1 -0.000025357 -0.000407796 0.000075071 47 1 0.000224589 0.000426038 0.000077357 48 1 -0.000211611 -0.000024322 -0.000019375 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908690 RMS 0.001324539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140108 RMS 0.000821059 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00333 0.00629 Eigenvalues --- 0.01010 0.01116 0.01170 0.01379 0.01535 Eigenvalues --- 0.01592 0.01633 0.01691 0.01691 0.01761 Eigenvalues --- 0.01948 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02144 0.02144 0.02158 0.02159 0.02188 Eigenvalues --- 0.02188 0.02194 0.02196 0.02212 0.02231 Eigenvalues --- 0.02236 0.02254 0.02270 0.02285 0.02320 Eigenvalues --- 0.02418 0.02478 0.02512 0.03820 0.04070 Eigenvalues --- 0.04640 0.04983 0.05356 0.05488 0.05554 Eigenvalues --- 0.05851 0.05977 0.07169 0.09698 0.12975 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.16887 0.17382 0.17958 0.22000 0.22039 Eigenvalues --- 0.22382 0.22963 0.23134 0.23503 0.23676 Eigenvalues --- 0.23976 0.24000 0.24602 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25511 0.26574 0.28327 Eigenvalues --- 0.29171 0.29658 0.31311 0.32209 0.34564 Eigenvalues --- 0.34615 0.34677 0.34750 0.34795 0.34938 Eigenvalues --- 0.35321 0.35598 0.35642 0.35648 0.35676 Eigenvalues --- 0.35725 0.35776 0.35938 0.36093 0.36119 Eigenvalues --- 0.36242 0.38042 0.40979 0.41475 0.42147 Eigenvalues --- 0.42601 0.43203 0.43709 0.45148 0.45183 Eigenvalues --- 0.46333 0.46379 0.46432 0.46737 0.46956 Eigenvalues --- 0.47888 0.47913 0.48241 0.48743 0.50624 Eigenvalues --- 0.51180 0.52843 0.53153 0.54289 0.57950 Eigenvalues --- 0.61460 0.64031 1.30572 RFO step: Lambda=-9.27857646D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05642893 RMS(Int)= 0.00065896 Iteration 2 RMS(Cart)= 0.00112027 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00062 0.00000 -0.00208 -0.00207 3.31111 R2 3.26319 -0.00108 0.00000 -0.00345 -0.00345 3.25974 R3 2.58693 -0.00122 0.00000 -0.00239 -0.00239 2.58454 R4 2.55770 0.00507 0.00000 0.00932 0.00932 2.56702 R5 2.66805 0.00296 0.00000 0.00676 0.00676 2.67481 R6 1.83800 0.00162 0.00000 0.00306 0.00306 1.84106 R7 2.56879 0.00213 0.00000 0.00364 0.00364 2.57243 R8 2.55691 -0.00359 0.00000 -0.00685 -0.00686 2.55005 R9 2.74305 0.00269 0.00000 0.00705 0.00705 2.75010 R10 2.49699 0.00010 0.00000 0.00023 0.00023 2.49722 R11 2.57352 0.00018 0.00000 0.00072 0.00073 2.57424 R12 2.49332 0.00514 0.00000 0.00842 0.00842 2.50174 R13 2.45905 0.00084 0.00000 0.00133 0.00133 2.46037 R14 2.61489 0.00044 0.00000 0.00100 0.00100 2.61589 R15 2.18417 0.00227 0.00000 0.00174 0.00174 2.18591 R16 2.03936 0.00038 0.00000 0.00105 0.00105 2.04041 R17 2.03896 -0.00019 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00003 0.00000 -0.00013 -0.00013 2.95354 R19 2.06009 -0.00084 0.00000 -0.00241 -0.00241 2.05767 R20 2.05776 -0.00040 0.00000 -0.00113 -0.00113 2.05662 R21 2.97926 -0.00091 0.00000 -0.00357 -0.00357 2.97569 R22 2.89648 0.00090 0.00000 0.00307 0.00307 2.89955 R23 2.91430 -0.00005 0.00000 -0.00019 -0.00019 2.91411 R24 2.85422 -0.00024 0.00000 -0.00076 -0.00076 2.85346 R25 2.06305 -0.00067 0.00000 -0.00194 -0.00194 2.06110 R26 2.06083 0.00022 0.00000 0.00064 0.00064 2.06147 R27 2.06388 -0.00040 0.00000 -0.00116 -0.00116 2.06273 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00017 0.00000 0.00031 0.00031 2.59065 R30 2.03705 0.00018 0.00000 0.00049 0.00049 2.03754 R31 2.78457 -0.00031 0.00000 -0.00088 -0.00088 2.78369 R32 2.70245 -0.00134 0.00000 -0.00325 -0.00325 2.69919 R33 2.65241 0.00116 0.00000 0.00256 0.00256 2.65497 R34 2.65080 0.00141 0.00000 0.00310 0.00310 2.65390 R35 2.61941 -0.00038 0.00000 -0.00078 -0.00078 2.61863 R36 2.04715 -0.00031 0.00000 -0.00086 -0.00086 2.04629 R37 2.65128 0.00119 0.00000 0.00265 0.00265 2.65393 R38 2.04636 -0.00007 0.00000 -0.00021 -0.00021 2.04615 R39 2.64891 0.00100 0.00000 0.00221 0.00221 2.65112 R40 2.62189 -0.00048 0.00000 -0.00100 -0.00100 2.62089 R41 2.04645 0.00001 0.00000 0.00003 0.00003 2.04648 R42 2.04434 -0.00008 0.00000 -0.00021 -0.00021 2.04412 R43 2.64279 0.00044 0.00000 0.00100 0.00100 2.64379 R44 2.63764 0.00021 0.00000 0.00051 0.00051 2.63815 R45 2.61740 -0.00034 0.00000 -0.00072 -0.00072 2.61668 R46 2.04179 -0.00019 0.00000 -0.00053 -0.00053 2.04126 R47 2.61778 -0.00043 0.00000 -0.00095 -0.00096 2.61683 R48 2.63077 -0.00041 0.00000 -0.00092 -0.00092 2.62985 R49 2.04514 0.00005 0.00000 0.00013 0.00013 2.04527 R50 2.61632 0.00007 0.00000 0.00016 0.00016 2.61648 R51 2.04592 -0.00013 0.00000 -0.00036 -0.00036 2.04556 A1 1.55778 0.00029 0.00000 0.00066 0.00067 1.55845 A2 1.88317 -0.00160 0.00000 -0.00993 -0.00993 1.87324 A3 1.90605 -0.00059 0.00000 -0.00329 -0.00329 1.90276 A4 2.10491 0.00210 0.00000 0.00886 0.00886 2.11377 A5 2.27221 -0.00151 0.00000 -0.00556 -0.00556 2.26664 A6 1.79120 0.00267 0.00000 0.01007 0.01007 1.80127 A7 1.79157 0.00122 0.00000 0.00691 0.00691 1.79847 A8 1.96913 -0.00116 0.00000 -0.00412 -0.00411 1.96502 A9 2.00717 -0.00285 0.00000 -0.01177 -0.01176 1.99540 A10 2.12380 0.00144 0.00000 0.00601 0.00601 2.12980 A11 2.15220 0.00140 0.00000 0.00577 0.00576 2.15796 A12 1.92879 -0.00045 0.00000 -0.00192 -0.00192 1.92687 A13 2.14953 -0.00019 0.00000 -0.00162 -0.00162 2.14790 A14 2.20485 0.00064 0.00000 0.00352 0.00352 2.20838 A15 1.98656 -0.00087 0.00000 -0.00337 -0.00338 1.98317 A16 1.90137 -0.00024 0.00000 -0.00532 -0.00532 1.89605 A17 1.84711 0.00080 0.00000 0.00841 0.00842 1.85553 A18 1.92397 0.00064 0.00000 0.00190 0.00188 1.92585 A19 1.90779 0.00009 0.00000 0.00249 0.00248 1.91027 A20 1.89370 -0.00042 0.00000 -0.00402 -0.00401 1.88969 A21 1.92020 0.00007 0.00000 -0.00284 -0.00289 1.91731 A22 1.92520 -0.00096 0.00000 -0.00989 -0.00994 1.91526 A23 1.86113 0.00073 0.00000 0.00950 0.00953 1.87066 A24 1.90342 -0.00002 0.00000 -0.00366 -0.00370 1.89972 A25 1.92298 -0.00043 0.00000 0.00061 0.00062 1.92360 A26 1.93079 0.00062 0.00000 0.00644 0.00646 1.93725 A27 1.95630 0.00050 0.00000 0.00104 0.00102 1.95732 A28 1.93655 -0.00139 0.00000 -0.01075 -0.01075 1.92581 A29 1.87902 0.00041 0.00000 0.00502 0.00503 1.88405 A30 1.91433 0.00058 0.00000 0.00100 0.00098 1.91531 A31 1.89446 -0.00042 0.00000 0.00064 0.00063 1.89509 A32 1.88083 0.00032 0.00000 0.00348 0.00349 1.88432 A33 1.93127 0.00043 0.00000 0.00348 0.00348 1.93475 A34 1.92321 -0.00054 0.00000 -0.00464 -0.00464 1.91856 A35 1.93229 0.00009 0.00000 0.00100 0.00099 1.93329 A36 1.89418 -0.00003 0.00000 -0.00100 -0.00100 1.89318 A37 1.89400 -0.00001 0.00000 0.00234 0.00233 1.89633 A38 1.88778 0.00006 0.00000 -0.00122 -0.00123 1.88655 A39 1.97859 0.00045 0.00000 0.00200 0.00199 1.98058 A40 2.12904 0.00107 0.00000 0.00424 0.00422 2.13327 A41 2.17538 -0.00152 0.00000 -0.00606 -0.00608 2.16929 A42 1.93100 -0.00013 0.00000 -0.00089 -0.00089 1.93011 A43 2.10483 -0.00029 0.00000 -0.00172 -0.00173 2.10310 A44 2.24704 0.00042 0.00000 0.00271 0.00271 2.24974 A45 1.98819 0.00056 0.00000 0.00235 0.00235 1.99054 A46 2.08930 -0.00015 0.00000 -0.00065 -0.00065 2.08865 A47 2.20555 -0.00041 0.00000 -0.00166 -0.00166 2.20389 A48 2.11680 -0.00045 0.00000 -0.00186 -0.00186 2.11494 A49 2.09713 -0.00009 0.00000 -0.00041 -0.00041 2.09673 A50 2.06924 0.00054 0.00000 0.00227 0.00227 2.07151 A51 2.11145 -0.00029 0.00000 -0.00115 -0.00115 2.11029 A52 2.09681 0.00044 0.00000 0.00246 0.00245 2.09926 A53 2.07475 -0.00015 0.00000 -0.00123 -0.00123 2.07352 A54 2.09447 -0.00065 0.00000 -0.00273 -0.00272 2.09174 A55 2.10013 -0.00034 0.00000 -0.00277 -0.00277 2.09736 A56 2.08854 0.00099 0.00000 0.00550 0.00550 2.09405 A57 2.09729 -0.00045 0.00000 -0.00188 -0.00188 2.09541 A58 2.10046 -0.00086 0.00000 -0.00354 -0.00354 2.09692 A59 2.08543 0.00131 0.00000 0.00542 0.00542 2.09085 A60 2.09596 -0.00093 0.00000 -0.00402 -0.00402 2.09194 A61 2.08851 0.00098 0.00000 0.00521 0.00521 2.09372 A62 2.09872 -0.00005 0.00000 -0.00119 -0.00119 2.09753 A63 2.10975 0.00002 0.00000 0.00022 0.00022 2.10997 A64 2.08190 0.00046 0.00000 0.00283 0.00283 2.08474 A65 2.09151 -0.00048 0.00000 -0.00306 -0.00306 2.08845 A66 2.09854 0.00082 0.00000 0.00318 0.00317 2.10171 A67 2.14909 -0.00001 0.00000 -0.00016 -0.00016 2.14892 A68 2.03548 -0.00081 0.00000 -0.00298 -0.00298 2.03250 A69 2.09446 -0.00000 0.00000 0.00008 0.00008 2.09453 A70 2.08738 0.00036 0.00000 0.00221 0.00220 2.08958 A71 2.10134 -0.00036 0.00000 -0.00226 -0.00227 2.09907 A72 2.06921 -0.00074 0.00000 -0.00291 -0.00291 2.06630 A73 2.07194 0.00002 0.00000 0.00015 0.00015 2.07209 A74 2.14203 0.00072 0.00000 0.00276 0.00276 2.14479 A75 2.05912 -0.00049 0.00000 -0.00237 -0.00237 2.05675 A76 2.10117 0.00077 0.00000 0.00446 0.00446 2.10563 A77 2.12289 -0.00028 0.00000 -0.00209 -0.00209 2.12080 A78 2.08004 0.00008 0.00000 0.00037 0.00037 2.08041 A79 2.12038 -0.00045 0.00000 -0.00276 -0.00276 2.11762 A80 2.08277 0.00037 0.00000 0.00238 0.00238 2.08515 A81 2.08436 -0.00035 0.00000 -0.00148 -0.00148 2.08287 A82 2.04360 -0.00014 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00049 0.00000 0.00215 0.00215 2.15738 A84 3.13982 0.00011 0.00000 0.00640 0.00640 3.14622 A85 3.14455 -0.00013 0.00000 -0.00706 -0.00706 3.13749 D1 -0.00165 -0.00002 0.00000 -0.00237 -0.00238 -0.00403 D2 3.12088 0.00009 0.00000 0.00762 0.00766 3.12854 D3 0.00790 0.00001 0.00000 0.00112 0.00113 0.00902 D4 -3.10882 -0.00008 0.00000 -0.00269 -0.00268 -3.11151 D5 1.22354 0.00079 0.00000 0.05434 0.05436 1.27790 D6 -0.87706 0.00139 0.00000 0.06703 0.06700 -0.81006 D7 -2.97443 0.00075 0.00000 0.05910 0.05912 -2.91531 D8 -0.00166 -0.00000 0.00000 -0.00014 -0.00014 -0.00180 D9 3.13403 0.00001 0.00000 0.00072 0.00072 3.13475 D10 0.00036 0.00005 0.00000 0.00229 0.00228 0.00264 D11 -3.13525 0.00013 0.00000 0.00510 0.00509 -3.13016 D12 -3.13458 0.00003 0.00000 0.00124 0.00125 -3.13333 D13 0.01299 0.00010 0.00000 0.00406 0.00406 0.01705 D14 -1.65593 0.00006 0.00000 0.00534 0.00535 -1.65058 D15 2.47261 0.00002 0.00000 0.00927 0.00926 2.48187 D16 0.43949 0.00020 0.00000 0.01213 0.01214 0.45163 D17 1.47836 0.00008 0.00000 0.00644 0.00644 1.48481 D18 -0.67628 0.00004 0.00000 0.01037 0.01035 -0.66593 D19 -2.70940 0.00022 0.00000 0.01322 0.01323 -2.69617 D20 0.00249 -0.00006 0.00000 -0.00206 -0.00206 0.00044 D21 3.13688 -0.00002 0.00000 -0.00081 -0.00081 3.13607 D22 -0.00230 0.00009 0.00000 0.00341 0.00340 0.00109 D23 -3.13656 0.00005 0.00000 0.00213 0.00213 -3.13443 D24 0.00107 -0.00008 0.00000 -0.00327 -0.00329 -0.00222 D25 3.13645 -0.00016 0.00000 -0.00622 -0.00624 3.13021 D26 -0.00511 0.00003 0.00000 0.00295 0.00295 -0.00215 D27 -3.12704 -0.00012 0.00000 -0.00749 -0.00746 -3.13450 D28 0.01154 -0.00002 0.00000 -0.00208 -0.00208 0.00946 D29 3.13625 0.00001 0.00000 0.00040 0.00041 3.13665 D30 0.89708 0.00112 0.00000 0.07182 0.07182 0.96890 D31 3.01078 -0.00004 0.00000 0.05553 0.05553 3.06631 D32 -1.15004 0.00044 0.00000 0.06153 0.06154 -1.08850 D33 3.03938 0.00067 0.00000 0.06385 0.06385 3.10324 D34 -1.13009 -0.00049 0.00000 0.04757 0.04756 -1.08253 D35 0.99227 -0.00001 0.00000 0.05357 0.05357 1.04584 D36 -1.16377 0.00060 0.00000 0.06161 0.06162 -1.10216 D37 0.94993 -0.00056 0.00000 0.04533 0.04533 0.99526 D38 3.07230 -0.00008 0.00000 0.05133 0.05133 3.12363 D39 -1.06515 -0.00049 0.00000 -0.02276 -0.02274 -1.08789 D40 1.08164 -0.00039 0.00000 -0.02859 -0.02856 1.05308 D41 3.13583 -0.00053 0.00000 -0.02740 -0.02739 3.10845 D42 3.10738 0.00004 0.00000 -0.01075 -0.01077 3.09661 D43 -1.02902 0.00014 0.00000 -0.01657 -0.01658 -1.04561 D44 1.02518 0.00000 0.00000 -0.01539 -0.01541 1.00977 D45 0.98976 0.00020 0.00000 -0.01321 -0.01322 0.97655 D46 3.13654 0.00030 0.00000 -0.01903 -0.01903 3.11751 D47 -1.09244 0.00016 0.00000 -0.01785 -0.01786 -1.11030 D48 -0.02107 -0.00011 0.00000 0.02047 0.02049 -0.00058 D49 3.13449 -0.00015 0.00000 0.01777 0.01779 -3.13091 D50 2.06234 0.00017 0.00000 0.02302 0.02302 2.08536 D51 -1.06528 0.00013 0.00000 0.02031 0.02031 -1.04497 D52 -2.11483 0.00026 0.00000 0.02303 0.02302 -2.09182 D53 1.04073 0.00022 0.00000 0.02033 0.02031 1.06104 D54 1.02280 -0.00034 0.00000 0.00416 0.00416 1.02696 D55 3.11773 -0.00046 0.00000 0.00214 0.00213 3.11986 D56 -1.07784 -0.00067 0.00000 -0.00174 -0.00174 -1.07959 D57 -1.13648 0.00067 0.00000 0.01654 0.01654 -1.11994 D58 0.95844 0.00055 0.00000 0.01452 0.01452 0.97296 D59 3.04606 0.00034 0.00000 0.01064 0.01064 3.05670 D60 3.09591 0.00020 0.00000 0.01142 0.01142 3.10733 D61 -1.09235 0.00008 0.00000 0.00940 0.00939 -1.08295 D62 0.99527 -0.00013 0.00000 0.00552 0.00552 1.00079 D63 2.32084 0.00011 0.00000 0.03013 0.03013 2.35097 D64 -0.84203 0.00025 0.00000 0.04140 0.04139 -0.80064 D65 -1.79154 0.00020 0.00000 0.02469 0.02470 -1.76684 D66 1.32878 0.00034 0.00000 0.03595 0.03596 1.36473 D67 0.26774 0.00020 0.00000 0.02802 0.02802 0.29577 D68 -2.89512 0.00034 0.00000 0.03928 0.03928 -2.85585 D69 -0.01251 -0.00000 0.00000 0.00022 0.00022 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00247 -0.00247 -3.13837 D71 3.10163 0.00008 0.00000 0.00434 0.00435 3.10597 D72 -0.02175 0.00004 0.00000 0.00165 0.00166 -0.02009 D73 2.84466 0.00007 0.00000 0.00645 0.00645 2.85112 D74 -0.30087 0.00009 0.00000 0.00748 0.00748 -0.29338 D75 -0.31610 0.00012 0.00000 0.00931 0.00931 -0.30679 D76 2.82156 0.00013 0.00000 0.01034 0.01034 2.83189 D77 3.12484 0.00004 0.00000 0.00203 0.00202 3.12686 D78 -0.03777 0.00014 0.00000 0.00656 0.00656 -0.03121 D79 -0.01288 0.00002 0.00000 0.00102 0.00102 -0.01187 D80 3.10769 0.00012 0.00000 0.00555 0.00555 3.11325 D81 -3.12658 -0.00005 0.00000 -0.00271 -0.00271 -3.12929 D82 0.00836 -0.00008 0.00000 -0.00382 -0.00382 0.00454 D83 0.01118 -0.00004 0.00000 -0.00172 -0.00171 0.00947 D84 -3.13706 -0.00006 0.00000 -0.00283 -0.00283 -3.13989 D85 0.00566 0.00002 0.00000 0.00076 0.00076 0.00642 D86 3.13677 0.00005 0.00000 0.00210 0.00210 3.13887 D87 -3.11518 -0.00009 0.00000 -0.00376 -0.00376 -3.11893 D88 0.01594 -0.00006 0.00000 -0.00242 -0.00242 0.01351 D89 -3.14106 -0.00003 0.00000 -0.00118 -0.00118 3.14095 D90 0.00347 -0.00004 0.00000 -0.00187 -0.00187 0.00160 D91 0.01094 -0.00005 0.00000 -0.00246 -0.00246 0.00848 D92 -3.12771 -0.00007 0.00000 -0.00315 -0.00315 -3.13086 D93 3.13940 0.00001 0.00000 0.00049 0.00049 3.13988 D94 -0.00110 0.00006 0.00000 0.00255 0.00255 0.00145 D95 -0.00514 0.00002 0.00000 0.00118 0.00118 -0.00396 D96 3.13755 0.00007 0.00000 0.00325 0.00325 3.14080 D97 -0.00230 0.00001 0.00000 0.00063 0.00063 -0.00167 D98 -3.13720 0.00004 0.00000 0.00172 0.00172 -3.13548 D99 3.13820 -0.00003 0.00000 -0.00145 -0.00144 3.13675 D100 0.00329 -0.00001 0.00000 -0.00035 -0.00035 0.00295 D101 -3.13100 -0.00002 0.00000 -0.00130 -0.00130 -3.13230 D102 0.00630 0.00011 0.00000 0.00422 0.00422 0.01052 D103 -0.00249 0.00002 0.00000 0.00125 0.00125 -0.00124 D104 3.13481 0.00015 0.00000 0.00677 0.00678 3.14158 D105 -0.01061 0.00006 0.00000 0.00294 0.00293 -0.00767 D106 3.13023 0.00004 0.00000 0.00203 0.00202 3.13225 D107 -3.13870 0.00001 0.00000 0.00028 0.00028 -3.13842 D108 0.00214 -0.00001 0.00000 -0.00063 -0.00063 0.00151 D109 -3.14002 -0.00004 0.00000 -0.00185 -0.00185 3.14132 D110 0.00173 -0.00003 0.00000 -0.00130 -0.00130 0.00043 D111 0.00590 -0.00017 0.00000 -0.00742 -0.00742 -0.00151 D112 -3.13554 -0.00016 0.00000 -0.00687 -0.00687 3.14078 D113 3.14136 0.00003 0.00000 0.00118 0.00118 -3.14065 D114 -0.00147 0.00005 0.00000 0.00194 0.00194 0.00046 D115 -0.00039 0.00002 0.00000 0.00063 0.00063 0.00024 D116 3.13997 0.00003 0.00000 0.00139 0.00139 3.14135 D117 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00003 D118 -3.14062 -0.00002 0.00000 -0.00054 -0.00054 -3.14116 D119 -3.14039 -0.00002 0.00000 -0.00075 -0.00074 -3.14114 D120 0.00222 -0.00003 0.00000 -0.00131 -0.00131 0.00091 D121 3.13997 -0.00002 0.00000 -0.00090 -0.00090 3.13907 D122 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D123 -0.00262 -0.00001 0.00000 -0.00035 -0.00035 -0.00297 D124 3.13971 0.00001 0.00000 0.00055 0.00055 3.14026 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.216431 0.001800 NO RMS Displacement 0.056472 0.001200 NO Predicted change in Energy=-4.906681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967647 7.992736 6.726163 2 9 0 -1.966328 10.861864 2.753733 3 9 0 2.414417 9.276632 -0.054248 4 8 0 1.078201 8.410383 4.487099 5 7 0 1.093763 11.253406 5.085162 6 7 0 2.089545 11.070950 5.995207 7 7 0 2.643283 12.715124 4.554647 8 7 0 -0.489537 7.367929 6.499036 9 7 0 3.772720 4.146479 11.959546 10 6 0 2.993230 11.966302 5.637455 11 6 0 1.448217 12.241877 4.237668 12 6 0 -0.113950 10.442154 5.119255 13 6 0 -0.058087 9.195724 4.177935 14 6 0 -1.365850 8.343278 4.384511 15 6 0 -1.419495 7.123487 3.442577 16 6 0 -1.472342 7.884772 5.819254 17 6 0 -2.171139 7.284739 8.082582 18 6 0 -0.857577 7.024847 7.788625 19 6 0 2.989348 4.633577 11.261619 20 6 0 0.134881 6.420023 8.693690 21 6 0 -0.078336 6.375700 10.081659 22 6 0 0.851010 5.789909 10.926277 23 6 0 2.028000 5.237789 10.395058 24 6 0 2.257270 5.284158 9.011782 25 6 0 1.318874 5.870452 8.175594 26 6 0 0.082760 9.641025 2.716369 27 6 0 1.196107 9.254790 1.962330 28 6 0 1.320008 9.670646 0.647387 29 6 0 0.378998 10.469285 0.019489 30 6 0 -0.734381 10.863198 0.755646 31 6 0 -0.856679 10.446739 2.070436 32 1 0 3.923566 12.086136 6.172200 33 1 0 0.817103 12.579836 3.430777 34 1 0 0.897534 7.958154 5.330906 35 1 0 -2.222117 8.984517 4.171853 36 1 0 -2.713005 7.087220 8.993588 37 1 0 -0.969879 6.815067 10.511393 38 1 0 0.675666 5.764633 11.994462 39 1 0 3.164298 4.859890 8.599377 40 1 0 1.496306 5.899366 7.108934 41 1 0 1.955963 8.631089 2.410016 42 1 0 0.512621 10.773387 -1.010589 43 1 0 -1.504739 11.487027 0.320776 44 1 0 -0.963906 11.072527 4.862638 45 1 0 -0.232119 10.112974 6.149843 46 1 0 -0.558341 6.472725 3.600526 47 1 0 -2.327379 6.547561 3.631084 48 1 0 -1.430218 7.440927 2.398631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.001474 0.000000 3 F 8.751513 5.439545 0.000000 4 O 4.642922 4.275919 4.812452 0.000000 5 N 5.460761 3.866914 5.662623 2.905289 0.000000 6 N 5.965308 5.196247 6.318309 3.221153 1.361270 7 N 7.648462 5.284542 5.754783 4.580922 2.195240 8 N 2.565735 5.330646 7.417656 2.755431 4.427506 9 N 9.360263 12.758529 13.133724 9.015473 10.244139 10 C 7.246142 5.842333 6.321774 4.199430 2.102670 11 C 6.614202 3.970595 5.305353 3.857393 1.349429 12 C 4.089669 3.033670 5.875050 2.439045 1.455288 13 C 4.050455 2.906159 4.902162 1.415449 2.526633 14 C 2.858666 3.059949 5.904587 2.447123 3.874203 15 C 3.732868 3.840442 5.618069 2.997601 5.105955 16 C 1.752164 4.301688 7.179289 2.925094 4.297846 17 C 1.724980 6.421402 9.550024 4.975217 5.949322 18 C 2.553043 6.426676 8.791310 4.070260 5.384900 19 C 8.206101 11.650512 12.244891 7.988170 9.250081 20 C 3.996282 7.708964 9.480660 4.748346 6.107579 21 C 4.714051 8.797084 10.833551 6.064372 7.080312 22 C 6.088969 10.022605 11.626410 6.955682 8.001710 23 C 6.782847 10.294402 11.209351 6.772845 8.078084 24 C 6.313494 9.386840 9.907443 5.624610 7.239062 25 C 4.997920 8.068664 8.973994 4.484882 6.211090 26 C 5.300971 2.385500 3.639467 2.375052 3.038598 27 C 6.451646 3.634556 2.356129 2.664843 3.709045 28 C 7.625673 4.081140 1.358407 4.048472 4.717008 29 C 7.893846 3.623640 2.360252 4.968652 5.175594 30 C 6.991002 2.347349 3.617741 4.819284 4.715833 31 C 5.670460 1.367679 4.072285 3.705505 3.680151 32 H 8.034402 6.919220 6.995677 4.944373 3.143704 33 H 6.798925 3.340255 5.060432 4.309098 2.138445 34 H 4.109448 4.824424 5.747974 0.974249 3.310224 35 H 2.839709 2.366628 6.280343 3.364686 4.120322 36 H 2.454794 7.330842 10.627667 6.035929 6.864720 37 H 4.439138 8.806292 11.364222 6.559861 7.307630 38 H 6.781824 10.879015 12.669995 7.970101 8.834017 39 H 7.136134 9.824386 9.744493 5.819675 7.583790 40 H 4.945259 7.455468 7.972454 3.654317 5.737895 41 H 6.578643 4.525358 2.588340 2.265712 3.844001 42 H 8.927576 4.508119 2.602247 6.010678 6.142176 43 H 7.441717 2.554051 4.515115 5.787536 5.431958 44 H 4.119808 2.344506 6.230094 3.376128 2.077555 45 H 3.508656 3.886114 6.796644 2.716703 2.047461 46 H 4.229042 4.686579 5.482385 2.686782 5.271480 47 H 3.475340 4.417388 6.596523 3.975028 5.996960 48 H 4.625550 3.480851 4.916060 3.404954 5.303106 6 7 8 9 10 6 N 0.000000 7 N 2.255027 0.000000 8 N 4.540691 6.495206 0.000000 9 N 9.292724 11.381117 7.639486 0.000000 10 C 1.321471 1.362230 5.832411 10.085934 0.000000 11 C 2.207106 1.323866 5.711746 11.426556 2.102953 12 C 2.453175 3.617667 3.390534 10.076274 3.499446 13 C 3.381017 4.452583 2.985715 10.036106 4.372280 14 C 4.687674 5.934234 2.488061 10.069716 5.804976 15 C 5.866153 7.000662 3.204140 10.409632 6.909594 16 C 4.782231 6.470696 1.301974 8.898803 6.052542 17 C 6.070087 8.069329 2.311347 7.759445 7.386906 18 C 5.317220 7.422526 1.384268 6.864490 6.623762 19 C 8.365675 10.507837 6.500886 1.156736 9.241217 20 C 5.721333 7.940533 2.470816 5.391538 6.947801 21 C 6.591220 8.839874 3.740160 4.829753 7.774336 22 C 7.330677 9.579589 4.887502 3.507833 8.408839 23 C 7.306726 9.507865 5.104359 2.585078 8.296947 24 C 6.528003 8.673772 4.266256 3.504314 7.521886 25 C 5.691503 7.855881 2.885072 4.828222 6.812122 26 C 4.101543 4.402912 4.450063 11.368472 4.733972 27 C 4.512291 4.559423 5.194549 11.518598 4.908003 28 C 5.581418 5.127045 6.543605 12.825645 5.741993 29 C 6.244772 5.544226 7.235834 13.930548 6.374701 30 C 5.955730 5.410236 6.727807 13.818670 6.240511 31 C 4.947091 4.854546 5.406141 12.606312 5.463927 32 H 2.103702 2.156670 6.468676 9.826204 1.079739 33 H 3.236070 2.148563 6.187527 12.353019 3.159333 34 H 3.398777 5.126303 1.907055 8.169114 4.533339 35 H 5.125257 6.142970 3.321290 10.954124 6.183759 36 H 6.922780 8.948035 3.353415 7.714240 8.223757 37 H 6.918711 9.129537 4.078651 5.631229 8.123837 38 H 8.133087 10.369748 5.841914 3.494479 9.178416 39 H 6.820122 8.850762 4.904305 3.488534 7.700865 40 H 5.323307 7.368480 2.544057 5.637651 6.419793 41 H 4.338705 4.663818 4.929110 10.705412 4.755621 42 H 7.187239 6.267529 8.306379 14.925433 7.195342 43 H 6.729871 6.053097 7.494565 14.737577 6.980581 44 H 3.256728 3.975525 4.077606 10.989625 4.130145 45 H 2.516298 4.193301 2.779113 9.240695 3.755029 46 H 5.821467 7.080134 3.034384 9.697563 6.851432 47 H 6.749767 7.974916 3.503686 10.599042 7.854754 48 H 6.204931 7.004212 4.207557 11.372557 7.108860 11 12 13 14 15 11 C 0.000000 12 C 2.540977 0.000000 13 C 3.398760 1.562944 0.000000 14 C 4.810365 2.551937 1.574669 0.000000 15 C 5.920630 3.940717 2.586184 1.542079 0.000000 16 C 5.478636 2.979166 2.532319 1.509985 2.496185 17 C 7.242674 4.794017 4.833542 3.929978 4.703256 18 C 6.718883 4.399603 4.288237 3.685729 4.383334 19 C 10.468869 9.005480 8.959834 8.945627 9.315308 20 C 7.448152 5.386654 5.304130 4.951780 5.521334 21 C 8.419895 6.415822 6.542699 6.163323 6.814345 22 C 9.312467 7.503069 7.613551 7.364025 7.933435 23 C 9.343813 7.714108 7.659610 7.568946 7.986117 24 C 8.476826 6.883267 6.635307 6.625470 6.922266 25 C 7.491265 5.682839 5.379102 5.262597 5.609832 26 C 3.308059 2.540545 1.534375 2.562287 3.020289 27 C 3.763431 3.618323 2.546644 3.641625 3.684421 28 C 4.417894 4.759104 3.819616 4.789764 4.669688 29 C 4.698760 5.123607 4.371003 5.159245 5.113362 30 C 4.334625 4.427561 3.866511 4.462892 4.655579 31 C 3.637577 3.137987 2.577661 3.168398 3.639167 32 H 3.145476 4.484741 5.308967 6.721810 7.786336 33 H 1.078701 2.878802 3.574411 4.860382 5.896970 34 H 4.455189 2.690382 1.942713 2.483323 3.103398 35 H 4.907758 2.732517 2.174321 1.090690 2.153944 36 H 8.155062 5.746401 5.889388 4.963476 5.699842 37 H 8.640433 6.554657 6.827268 6.326999 7.089812 38 H 10.135057 8.352913 8.567897 8.290268 8.909035 39 H 8.744322 7.349818 6.980857 7.100797 7.261378 40 H 6.962322 5.214276 4.676844 4.646195 4.841750 41 H 4.078714 3.860631 2.738749 3.875035 3.838328 42 H 5.529557 6.170680 5.453027 6.208154 6.073346 43 H 4.963043 5.104063 4.713867 5.139688 5.365947 44 H 2.752509 1.088874 2.193562 2.799815 4.221261 45 H 3.318460 1.088318 2.181756 2.744734 4.204305 46 H 6.141282 4.273217 2.828140 2.183041 1.090882 47 H 6.859177 4.720358 3.530085 2.171817 1.091549 48 H 5.892077 4.259310 2.850961 2.182224 1.091195 16 17 18 19 20 16 C 0.000000 17 C 2.443565 0.000000 18 C 2.235135 1.370912 0.000000 19 C 7.752180 6.615555 5.707775 0.000000 20 C 3.604309 2.537502 1.473068 4.234812 0.000000 21 C 4.731665 3.033560 2.507312 3.719944 1.404950 22 C 5.988999 4.410726 3.780106 2.453986 2.427824 23 C 6.340102 5.212516 4.279442 1.428352 2.806462 24 C 5.555667 4.947377 3.772052 2.453765 2.428148 25 C 4.171416 3.766836 2.493855 3.720738 1.404383 26 C 3.889815 6.279203 5.784151 10.322020 6.790136 27 C 4.886044 7.257888 6.567799 10.537937 7.380604 28 C 6.142864 8.553525 7.920822 11.866790 8.758657 29 C 6.613958 9.036482 8.587942 12.932707 9.575901 30 C 5.920788 8.279712 8.013171 12.769096 9.138379 31 C 4.582177 6.918956 6.663860 11.535277 7.814418 32 H 6.847763 7.990519 7.147643 9.072794 7.267523 33 H 5.743692 7.655516 7.256259 11.365904 8.130620 34 H 2.420781 4.176358 3.160990 7.113498 3.775685 35 H 2.117907 4.264463 4.333972 9.816050 5.707809 36 H 3.500247 1.078222 2.213242 6.609173 2.940332 37 H 4.838689 2.750044 2.733146 4.582271 2.163469 38 H 6.873290 5.071274 4.650595 2.677587 3.408383 39 H 6.194952 5.883355 4.638948 2.677567 3.408853 40 H 3.797102 4.039481 2.696192 4.590881 2.153140 41 H 4.892153 7.143083 6.278969 9.767234 6.905773 42 H 7.676648 10.102425 9.662047 13.944122 10.642720 43 H 6.573473 8.851494 8.723453 13.669991 9.923133 44 H 3.366809 5.115935 4.995640 9.901276 6.126181 45 H 2.571444 3.936266 3.551525 8.156709 4.499304 46 H 2.784246 4.832113 4.234921 8.640655 5.140395 47 H 2.703204 4.514829 4.435456 9.495051 5.631072 48 H 3.449556 5.734166 5.436274 10.293995 6.566548 21 22 23 24 25 21 C 0.000000 22 C 1.385718 0.000000 23 C 2.414479 1.404399 0.000000 24 C 2.791264 2.428712 1.402914 0.000000 25 C 2.416724 2.791351 2.414361 1.386916 0.000000 26 C 8.058275 9.100764 9.062820 7.958832 6.748951 27 C 8.708437 9.616488 9.377592 8.160071 7.076261 28 C 10.090468 10.997076 10.731662 9.491198 8.432994 29 C 10.872620 11.877600 11.736276 10.548686 9.410350 30 C 10.370273 11.475777 11.497575 10.403819 9.176002 31 C 9.019915 10.150280 10.234933 9.194085 7.934002 32 H 7.994259 8.466660 8.265927 7.556896 7.030842 33 H 9.139330 10.113693 10.191816 9.297774 8.232916 34 H 5.101582 6.000969 5.858666 4.748471 3.553629 35 H 6.806433 8.079101 8.416041 7.561909 6.185949 36 H 2.937966 4.256819 5.278413 5.287249 4.290185 37 H 1.082850 2.130426 3.389486 3.873887 3.403916 38 H 2.144932 1.082775 2.159738 3.410089 3.874101 39 H 3.874212 3.410382 2.158345 1.082951 2.146256 40 H 3.397571 3.873047 3.393964 2.139714 1.081703 41 H 8.251015 9.045437 8.676437 7.407836 6.424087 42 H 11.946834 12.939796 12.768241 11.559556 10.443887 43 H 11.110137 12.267166 12.370302 11.320860 10.060660 44 H 7.076906 8.244252 8.579238 7.816430 6.576348 45 H 5.426789 6.532716 6.848168 6.140457 4.950580 46 H 6.499608 7.491271 7.374272 6.214664 4.981759 47 H 6.833568 7.993500 8.150839 7.181024 5.865681 48 H 7.873450 8.980569 8.986430 7.872927 6.587656 26 27 28 29 30 26 C 0.000000 27 C 1.399032 0.000000 28 C 2.410881 1.384689 0.000000 29 C 2.836711 2.432549 1.384767 0.000000 30 C 2.450686 2.787444 2.377902 1.391657 0.000000 31 C 1.396048 2.376206 2.713919 2.394533 1.384582 32 H 5.716041 5.760083 6.567851 7.282446 7.247834 33 H 3.112274 3.654574 4.057531 4.035251 3.536986 34 H 3.214299 3.621839 5.004645 5.897950 5.659986 35 H 2.803907 4.079129 5.043737 5.119811 4.172921 36 H 7.330873 8.331752 9.622804 10.076373 9.275594 37 H 8.358020 9.150422 10.521243 11.191641 10.564915 38 H 10.072783 10.634647 12.017829 12.869410 12.421536 39 H 8.183209 8.199958 9.475174 10.622508 10.619017 40 H 5.940770 6.151140 7.483664 8.508394 8.365397 41 H 2.150049 1.080189 2.142891 3.402999 3.867454 42 H 3.918831 3.407570 2.148672 1.082309 2.163947 43 H 3.415661 3.869385 3.374182 2.162183 1.082462 44 H 2.784094 4.047419 4.994985 5.061954 4.118723 45 H 3.480033 4.506837 5.734264 6.171034 5.469229 46 H 3.351248 3.674460 4.740878 5.447469 5.234556 47 H 4.026784 4.746449 5.653277 5.978964 5.424989 48 H 2.688958 3.221497 3.949969 4.254942 3.859473 31 32 33 34 35 31 C 0.000000 32 H 6.508673 0.000000 33 H 3.033509 4.172440 0.000000 34 H 4.461052 5.186991 4.997690 0.000000 35 H 2.901460 7.168741 4.765750 3.482678 0.000000 36 H 7.915955 8.774592 8.577607 5.216297 5.204789 37 H 9.189756 8.399915 9.303816 5.624173 6.816479 38 H 11.079552 9.187436 10.945487 7.018812 8.941924 39 H 9.487265 7.660698 9.582344 5.041860 8.101171 40 H 7.183425 6.711571 7.656294 2.785412 5.654314 41 H 3.364945 5.473832 4.234567 3.178791 4.548112 42 H 3.387388 8.059175 4.804341 6.948975 6.126708 43 H 2.136233 8.004036 4.032033 6.582193 4.648439 44 H 2.863477 5.160401 2.737553 3.658354 2.533785 45 H 4.140415 4.600390 3.818324 2.567104 3.024228 46 H 4.268836 7.629638 6.262384 2.705603 3.066538 47 H 4.449963 8.729685 6.805603 3.908866 2.498452 48 H 3.077591 8.029993 5.702996 3.779444 2.480744 36 37 38 39 40 36 H 0.000000 37 H 2.327293 0.000000 38 H 4.715673 2.451677 0.000000 39 H 6.297547 4.956808 4.305631 0.000000 40 H 4.762481 4.300849 4.955803 2.466602 0.000000 41 H 8.217433 8.802886 10.085500 7.347802 5.454670 42 H 11.138942 12.272823 13.937199 11.591042 9.521048 43 H 9.799789 11.223278 13.182370 11.586806 9.290173 44 H 6.000564 7.073503 9.040179 8.342790 6.153055 45 H 4.837030 5.517572 7.341097 6.717943 4.654224 46 H 5.839974 6.931569 8.513655 6.437996 4.106001 47 H 5.403368 7.018050 8.920613 7.595438 5.209239 48 H 6.727860 8.149879 9.966176 8.137603 5.755685 41 42 43 44 45 41 H 0.000000 42 H 4.286399 0.000000 43 H 4.949521 2.520229 0.000000 44 H 4.527870 6.063366 4.592692 0.000000 45 H 4.579300 7.229286 6.122549 1.764412 0.000000 46 H 3.521018 6.395704 6.065941 4.787022 4.456103 47 H 4.917226 6.889726 6.002766 4.883759 4.842152 48 H 3.589267 5.148077 4.549061 4.413309 4.758873 46 47 48 46 H 0.000000 47 H 1.770883 0.000000 48 H 1.772607 1.766901 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): 0.2259107 0.0713254 0.0652350 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.4335734679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= 0.041552 -0.016691 0.021029 Rot= 0.999999 0.000645 0.000460 -0.000768 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3036 2555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2300 210. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82682019 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001042357 -0.000474438 -0.000436881 2 9 0.000038063 -0.000496386 -0.000059763 3 9 0.001558798 -0.000580907 -0.000888652 4 8 0.003057074 0.002350897 -0.003149756 5 7 0.002953247 0.001271121 0.000792696 6 7 -0.000302892 -0.001471668 0.001575392 7 7 0.001086319 0.001745143 -0.000666273 8 7 -0.000806202 -0.001030872 0.001088901 9 7 0.000005027 -0.000246610 0.000324694 10 6 -0.002714297 -0.000373599 -0.001873498 11 6 -0.000396657 -0.000916278 0.000792489 12 6 -0.000490703 -0.000392413 -0.000636111 13 6 -0.000777992 0.000421765 -0.000098562 14 6 0.000613817 0.000018548 -0.000520808 15 6 -0.000285082 -0.000049502 -0.000145723 16 6 -0.002766997 0.001218604 0.000183150 17 6 0.000352036 0.000067494 -0.000295609 18 6 0.000279360 -0.000312900 0.000912701 19 6 0.000242235 0.000369967 -0.000497151 20 6 0.000046212 -0.000039836 -0.000100906 21 6 -0.000095155 0.000024283 -0.000181758 22 6 0.000310746 -0.000161628 0.000052521 23 6 -0.000398859 -0.000042335 0.000255008 24 6 0.000298036 -0.000189062 0.000147630 25 6 -0.000326664 0.000286061 0.000118891 26 6 -0.000098149 -0.000470234 0.000377918 27 6 0.000141534 -0.000184998 0.000049491 28 6 -0.002270996 0.000857389 0.001468005 29 6 0.000753521 -0.000271466 -0.000482281 30 6 -0.000180436 -0.000022007 0.000247850 31 6 -0.000543547 -0.000092964 0.000183867 32 1 -0.000220435 -0.000077520 -0.000105160 33 1 0.000475994 0.000382869 0.000099063 34 1 -0.000699279 -0.001415581 0.001843450 35 1 -0.000130463 0.000120141 -0.000138484 36 1 -0.000007557 0.000061206 -0.000102230 37 1 0.000028418 -0.000059132 -0.000037976 38 1 0.000008183 -0.000003800 -0.000092322 39 1 -0.000095764 0.000029562 0.000045780 40 1 0.000073582 -0.000119601 0.000046888 41 1 0.000097459 -0.000096591 0.000056731 42 1 -0.000154236 0.000051764 0.000059343 43 1 0.000043885 -0.000007193 -0.000051247 44 1 0.000207133 0.000291400 -0.000007918 45 1 0.000223472 0.000073682 -0.000208468 46 1 -0.000062193 -0.000034229 -0.000015187 47 1 -0.000079787 -0.000061820 -0.000002277 48 1 -0.000032169 0.000053673 0.000072545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149756 RMS 0.000819366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645644 RMS 0.000599132 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-4.91D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2368D-01 Trust test= 5.72D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00372 0.00648 Eigenvalues --- 0.00978 0.01107 0.01180 0.01298 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01711 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02197 0.02215 0.02232 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03997 0.04238 Eigenvalues --- 0.04623 0.05046 0.05345 0.05448 0.05580 Eigenvalues --- 0.05856 0.06515 0.07145 0.09667 0.12857 Eigenvalues --- 0.15362 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16458 Eigenvalues --- 0.17316 0.17700 0.18477 0.21986 0.22094 Eigenvalues --- 0.22357 0.22839 0.23370 0.23552 0.23680 Eigenvalues --- 0.23859 0.24488 0.24545 0.24748 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25358 0.26567 0.28299 0.28448 Eigenvalues --- 0.29466 0.30512 0.32025 0.33396 0.34572 Eigenvalues --- 0.34673 0.34698 0.34755 0.34792 0.34952 Eigenvalues --- 0.35360 0.35587 0.35645 0.35651 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36172 Eigenvalues --- 0.36262 0.37197 0.40892 0.41453 0.42173 Eigenvalues --- 0.42662 0.42752 0.43220 0.45149 0.45171 Eigenvalues --- 0.46273 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47900 0.47937 0.48239 0.48784 0.50402 Eigenvalues --- 0.50972 0.51796 0.53134 0.53658 0.58355 Eigenvalues --- 0.61526 0.64231 1.30305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.66551787D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85692 0.14308 Iteration 1 RMS(Cart)= 0.05985186 RMS(Int)= 0.00084153 Iteration 2 RMS(Cart)= 0.00142992 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31111 -0.00106 0.00030 -0.00368 -0.00338 3.30773 R2 3.25974 0.00008 0.00049 -0.00217 -0.00168 3.25806 R3 2.58454 -0.00021 0.00034 -0.00181 -0.00147 2.58307 R4 2.56702 0.00188 -0.00133 0.00835 0.00702 2.57404 R5 2.67481 0.00109 -0.00097 0.00604 0.00507 2.67988 R6 1.84106 0.00238 -0.00044 0.00508 0.00464 1.84571 R7 2.57243 -0.00108 -0.00052 0.00091 0.00039 2.57282 R8 2.55005 0.00004 0.00098 -0.00430 -0.00331 2.54674 R9 2.75010 0.00103 -0.00101 0.00637 0.00536 2.75546 R10 2.49722 0.00000 -0.00003 0.00012 0.00009 2.49730 R11 2.57424 -0.00011 -0.00010 0.00030 0.00020 2.57444 R12 2.50174 -0.00053 -0.00120 0.00480 0.00360 2.50534 R13 2.46037 0.00130 -0.00019 0.00228 0.00210 2.46247 R14 2.61589 0.00033 -0.00014 0.00115 0.00101 2.61689 R15 2.18591 0.00030 -0.00025 0.00127 0.00102 2.18694 R16 2.04041 -0.00025 -0.00015 0.00019 0.00004 2.04045 R17 2.03845 -0.00023 0.00007 -0.00077 -0.00070 2.03775 R18 2.95354 0.00025 0.00002 0.00058 0.00060 2.95413 R19 2.05767 0.00001 0.00035 -0.00152 -0.00118 2.05650 R20 2.05662 -0.00024 0.00016 -0.00121 -0.00104 2.05558 R21 2.97569 0.00189 0.00051 0.00286 0.00337 2.97906 R22 2.89955 -0.00135 -0.00044 -0.00125 -0.00169 2.89786 R23 2.91411 0.00014 0.00003 0.00023 0.00026 2.91436 R24 2.85346 0.00168 0.00011 0.00323 0.00334 2.85679 R25 2.06110 0.00020 0.00028 -0.00084 -0.00056 2.06054 R26 2.06147 -0.00003 -0.00009 0.00035 0.00026 2.06172 R27 2.06273 0.00010 0.00017 -0.00054 -0.00038 2.06235 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59065 -0.00044 -0.00004 -0.00048 -0.00053 2.59012 R30 2.03754 -0.00009 -0.00007 0.00013 0.00006 2.03761 R31 2.78369 0.00017 0.00013 -0.00022 -0.00010 2.78360 R32 2.69919 0.00001 0.00047 -0.00206 -0.00160 2.69760 R33 2.65497 -0.00006 -0.00037 0.00154 0.00117 2.65614 R34 2.65390 -0.00011 -0.00044 0.00181 0.00137 2.65526 R35 2.61863 0.00023 0.00011 -0.00018 -0.00007 2.61856 R36 2.04629 -0.00006 0.00012 -0.00067 -0.00055 2.04574 R37 2.65393 -0.00026 -0.00038 0.00128 0.00091 2.65483 R38 2.04615 -0.00009 0.00003 -0.00031 -0.00028 2.04587 R39 2.65112 -0.00012 -0.00032 0.00123 0.00091 2.65203 R40 2.62089 0.00027 0.00014 -0.00024 -0.00010 2.62079 R41 2.04648 -0.00011 -0.00000 -0.00020 -0.00020 2.04628 R42 2.04412 -0.00004 0.00003 -0.00021 -0.00018 2.04394 R43 2.64379 -0.00034 -0.00014 0.00009 -0.00006 2.64373 R44 2.63815 -0.00020 -0.00007 0.00002 -0.00005 2.63810 R45 2.61668 -0.00036 0.00010 -0.00100 -0.00090 2.61578 R46 2.04126 0.00015 0.00008 -0.00005 0.00002 2.04128 R47 2.61683 -0.00022 0.00014 -0.00091 -0.00078 2.61605 R48 2.62985 0.00037 0.00013 -0.00001 0.00012 2.62997 R49 2.04527 -0.00006 -0.00002 -0.00004 -0.00005 2.04521 R50 2.61648 0.00002 -0.00002 0.00015 0.00013 2.61661 R51 2.04556 -0.00002 0.00005 -0.00026 -0.00021 2.04535 A1 1.55845 0.00069 -0.00010 0.00214 0.00205 1.56050 A2 1.87324 -0.00016 0.00142 -0.00703 -0.00561 1.86763 A3 1.90276 0.00101 0.00047 0.00061 0.00108 1.90383 A4 2.11377 -0.00069 -0.00127 0.00379 0.00252 2.11629 A5 2.26664 -0.00032 0.00080 -0.00437 -0.00358 2.26306 A6 1.80127 -0.00194 -0.00144 0.00069 -0.00076 1.80052 A7 1.79847 -0.00180 -0.00099 -0.00080 -0.00179 1.79669 A8 1.96502 0.00092 0.00059 0.00034 0.00094 1.96596 A9 1.99540 0.00227 0.00168 -0.00066 0.00102 1.99643 A10 2.12980 -0.00119 -0.00086 0.00018 -0.00068 2.12912 A11 2.15796 -0.00108 -0.00082 0.00046 -0.00036 2.15760 A12 1.92687 0.00046 0.00028 0.00016 0.00044 1.92730 A13 2.14790 0.00034 0.00023 0.00073 0.00095 2.14886 A14 2.20838 -0.00081 -0.00050 -0.00094 -0.00145 2.20692 A15 1.98317 0.00107 0.00048 0.00128 0.00176 1.98494 A16 1.89605 -0.00043 0.00076 -0.00286 -0.00211 1.89394 A17 1.85553 -0.00056 -0.00120 0.00060 -0.00060 1.85493 A18 1.92585 0.00013 -0.00027 0.00470 0.00443 1.93029 A19 1.91027 -0.00046 -0.00036 -0.00191 -0.00226 1.90801 A20 1.88969 0.00020 0.00057 -0.00216 -0.00159 1.88810 A21 1.91731 -0.00090 0.00041 -0.00312 -0.00270 1.91461 A22 1.91526 0.00213 0.00142 0.00729 0.00872 1.92398 A23 1.87066 -0.00081 -0.00136 -0.00050 -0.00185 1.86881 A24 1.89972 -0.00013 0.00053 -0.00077 -0.00024 1.89948 A25 1.92360 0.00135 -0.00009 0.00232 0.00222 1.92582 A26 1.93725 -0.00164 -0.00092 -0.00518 -0.00610 1.93114 A27 1.95732 -0.00054 -0.00015 0.00272 0.00252 1.95984 A28 1.92581 0.00265 0.00154 0.00982 0.01134 1.93715 A29 1.88405 -0.00084 -0.00072 -0.00468 -0.00538 1.87867 A30 1.91531 -0.00106 -0.00014 0.00133 0.00112 1.91644 A31 1.89509 0.00046 -0.00009 -0.00475 -0.00484 1.89025 A32 1.88432 -0.00070 -0.00050 -0.00511 -0.00559 1.87873 A33 1.93475 0.00010 -0.00050 0.00276 0.00226 1.93700 A34 1.91856 0.00003 0.00066 -0.00291 -0.00225 1.91632 A35 1.93329 -0.00012 -0.00014 0.00006 -0.00008 1.93320 A36 1.89318 -0.00005 0.00014 -0.00076 -0.00062 1.89256 A37 1.89633 0.00003 -0.00033 0.00172 0.00139 1.89772 A38 1.88655 0.00002 0.00018 -0.00092 -0.00075 1.88580 A39 1.98058 -0.00107 -0.00028 -0.00148 -0.00180 1.97878 A40 2.13327 -0.00044 -0.00060 0.00127 0.00061 2.13388 A41 2.16929 0.00150 0.00087 0.00006 0.00088 2.17017 A42 1.93011 0.00023 0.00013 -0.00024 -0.00012 1.92999 A43 2.10310 -0.00019 0.00025 -0.00161 -0.00136 2.10174 A44 2.24974 -0.00004 -0.00039 0.00184 0.00146 2.25120 A45 1.99054 -0.00077 -0.00034 -0.00074 -0.00108 1.98946 A46 2.08865 0.00059 0.00009 0.00126 0.00136 2.09001 A47 2.20389 0.00018 0.00024 -0.00052 -0.00028 2.20362 A48 2.11494 -0.00011 0.00027 -0.00149 -0.00123 2.11372 A49 2.09673 0.00032 0.00006 0.00064 0.00069 2.09742 A50 2.07151 -0.00021 -0.00033 0.00086 0.00053 2.07205 A51 2.11029 0.00011 0.00016 -0.00040 -0.00024 2.11006 A52 2.09926 -0.00007 -0.00035 0.00135 0.00100 2.10026 A53 2.07352 -0.00005 0.00018 -0.00091 -0.00073 2.07278 A54 2.09174 0.00005 0.00039 -0.00162 -0.00123 2.09051 A55 2.09736 -0.00003 0.00040 -0.00184 -0.00145 2.09591 A56 2.09405 -0.00002 -0.00079 0.00347 0.00268 2.09673 A57 2.09541 0.00015 0.00027 -0.00076 -0.00049 2.09493 A58 2.09692 -0.00008 0.00051 -0.00247 -0.00196 2.09496 A59 2.09085 -0.00007 -0.00078 0.00323 0.00245 2.09330 A60 2.09194 0.00002 0.00058 -0.00253 -0.00195 2.08999 A61 2.09372 -0.00001 -0.00075 0.00328 0.00253 2.09625 A62 2.09753 -0.00000 0.00017 -0.00075 -0.00058 2.09695 A63 2.10997 0.00011 -0.00003 0.00049 0.00046 2.11043 A64 2.08474 0.00007 -0.00041 0.00219 0.00178 2.08652 A65 2.08845 -0.00018 0.00044 -0.00269 -0.00225 2.08620 A66 2.10171 -0.00024 -0.00045 0.00143 0.00095 2.10267 A67 2.14892 -0.00018 0.00002 -0.00054 -0.00053 2.14839 A68 2.03250 0.00042 0.00043 -0.00078 -0.00037 2.03213 A69 2.09453 -0.00030 -0.00001 -0.00099 -0.00100 2.09353 A70 2.08958 0.00015 -0.00031 0.00192 0.00161 2.09119 A71 2.09907 0.00015 0.00032 -0.00093 -0.00061 2.09846 A72 2.06630 -0.00031 0.00042 -0.00271 -0.00230 2.06400 A73 2.07209 -0.00005 -0.00002 -0.00006 -0.00008 2.07201 A74 2.14479 0.00036 -0.00039 0.00277 0.00237 2.14717 A75 2.05675 -0.00020 0.00034 -0.00202 -0.00169 2.05506 A76 2.10563 0.00027 -0.00064 0.00381 0.00317 2.10880 A77 2.12080 -0.00006 0.00030 -0.00178 -0.00149 2.11932 A78 2.08041 -0.00005 -0.00005 0.00024 0.00018 2.08060 A79 2.11762 -0.00004 0.00039 -0.00205 -0.00166 2.11596 A80 2.08515 0.00009 -0.00034 0.00182 0.00148 2.08663 A81 2.08287 -0.00016 0.00021 -0.00140 -0.00119 2.08168 A82 2.04293 0.00038 0.00010 0.00061 0.00070 2.04363 A83 2.15738 -0.00023 -0.00031 0.00080 0.00049 2.15787 A84 3.14622 -0.00044 -0.00092 -0.01353 -0.01445 3.13177 A85 3.13749 0.00032 0.00101 0.00834 0.00935 3.14684 D1 -0.00403 0.00017 0.00034 0.00801 0.00834 0.00431 D2 3.12854 -0.00023 -0.00110 -0.00872 -0.00981 3.11873 D3 0.00902 -0.00011 -0.00016 -0.00542 -0.00558 0.00344 D4 -3.11151 -0.00005 0.00038 -0.00509 -0.00472 -3.11622 D5 1.27790 0.00025 -0.00778 0.04992 0.04214 1.32004 D6 -0.81006 -0.00035 -0.00959 0.04827 0.03869 -0.77137 D7 -2.91531 0.00089 -0.00846 0.05066 0.04220 -2.87311 D8 -0.00180 -0.00006 0.00002 -0.00252 -0.00250 -0.00431 D9 3.13475 0.00004 -0.00010 0.00221 0.00212 3.13687 D10 0.00264 -0.00003 -0.00033 0.00128 0.00095 0.00359 D11 -3.13016 0.00013 -0.00073 0.00732 0.00659 -3.12357 D12 -3.13333 -0.00014 -0.00018 -0.00404 -0.00421 -3.13754 D13 0.01705 0.00002 -0.00058 0.00201 0.00143 0.01849 D14 -1.65058 0.00041 -0.00077 0.01619 0.01542 -1.63516 D15 2.48187 -0.00018 -0.00132 0.01137 0.01005 2.49191 D16 0.45163 0.00009 -0.00174 0.01499 0.01325 0.46488 D17 1.48481 0.00053 -0.00092 0.02204 0.02112 1.50592 D18 -0.66593 -0.00005 -0.00148 0.01722 0.01574 -0.65019 D19 -2.69617 0.00022 -0.00189 0.02084 0.01895 -2.67723 D20 0.00044 0.00014 0.00029 0.00302 0.00331 0.00375 D21 3.13607 0.00001 0.00012 -0.00002 0.00010 3.13617 D22 0.00109 -0.00016 -0.00049 -0.00230 -0.00278 -0.00169 D23 -3.13443 -0.00003 -0.00030 0.00080 0.00050 -3.13393 D24 -0.00222 0.00011 0.00047 0.00053 0.00100 -0.00122 D25 3.13021 -0.00005 0.00089 -0.00576 -0.00486 3.12535 D26 -0.00215 -0.00018 -0.00042 -0.00829 -0.00870 -0.01085 D27 -3.13450 0.00024 0.00107 0.00883 0.00989 -3.12461 D28 0.00946 0.00008 0.00030 0.00402 0.00432 0.01378 D29 3.13665 0.00007 -0.00006 0.00444 0.00438 3.14103 D30 0.96890 -0.00126 -0.01028 -0.00219 -0.01246 0.95643 D31 3.06631 0.00073 -0.00794 0.00437 -0.00358 3.06273 D32 -1.08850 -0.00054 -0.00880 -0.00108 -0.00989 -1.09839 D33 3.10324 -0.00096 -0.00914 -0.00148 -0.01061 3.09263 D34 -1.08253 0.00103 -0.00681 0.00508 -0.00172 -1.08425 D35 1.04584 -0.00024 -0.00766 -0.00037 -0.00804 1.03781 D36 -1.10216 -0.00092 -0.00882 -0.00245 -0.01126 -1.11342 D37 0.99526 0.00107 -0.00649 0.00411 -0.00238 0.99288 D38 3.12363 -0.00020 -0.00734 -0.00135 -0.00869 3.11494 D39 -1.08789 0.00026 0.00325 0.01910 0.02234 -1.06555 D40 1.05308 0.00042 0.00409 0.02979 0.03390 1.08698 D41 3.10845 0.00056 0.00392 0.02638 0.03030 3.13875 D42 3.09661 0.00014 0.00154 0.01897 0.02050 3.11711 D43 -1.04561 0.00030 0.00237 0.02967 0.03206 -1.01355 D44 1.00977 0.00045 0.00221 0.02626 0.02846 1.03823 D45 0.97655 -0.00041 0.00189 0.01988 0.02175 0.99830 D46 3.11751 -0.00025 0.00272 0.03058 0.03331 -3.13236 D47 -1.11030 -0.00010 0.00256 0.02717 0.02972 -1.08058 D48 -0.00058 0.00035 -0.00293 -0.05178 -0.05471 -0.05529 D49 -3.13091 0.00013 -0.00254 -0.06399 -0.06653 3.08574 D50 2.08536 -0.00046 -0.00329 -0.05453 -0.05782 2.02754 D51 -1.04497 -0.00068 -0.00291 -0.06674 -0.06965 -1.11462 D52 -2.09182 -0.00080 -0.00329 -0.05735 -0.06065 -2.15246 D53 1.06104 -0.00102 -0.00291 -0.06956 -0.07247 0.98857 D54 1.02696 0.00111 -0.00059 0.01477 0.01417 1.04112 D55 3.11986 0.00113 -0.00031 0.01368 0.01337 3.13323 D56 -1.07959 0.00109 0.00025 0.01071 0.01096 -1.06863 D57 -1.11994 -0.00114 -0.00237 -0.00066 -0.00302 -1.12296 D58 0.97296 -0.00112 -0.00208 -0.00174 -0.00382 0.96914 D59 3.05670 -0.00116 -0.00152 -0.00472 -0.00623 3.05047 D60 3.10733 0.00004 -0.00163 0.00751 0.00588 3.11321 D61 -1.08295 0.00006 -0.00134 0.00643 0.00508 -1.07787 D62 1.00079 0.00002 -0.00079 0.00346 0.00267 1.00346 D63 2.35097 -0.00002 -0.00431 0.01170 0.00738 2.35834 D64 -0.80064 -0.00047 -0.00592 -0.00688 -0.01282 -0.81347 D65 -1.76684 0.00037 -0.00353 0.02277 0.01925 -1.74759 D66 1.36473 -0.00009 -0.00514 0.00419 -0.00095 1.36379 D67 0.29577 -0.00008 -0.00401 0.01484 0.01084 0.30661 D68 -2.85585 -0.00053 -0.00562 -0.00374 -0.00936 -2.86520 D69 -0.01230 0.00005 -0.00003 0.00212 0.00208 -0.01021 D70 -3.13837 0.00007 0.00035 0.00165 0.00200 -3.13636 D71 3.10597 -0.00002 -0.00062 0.00170 0.00108 3.10705 D72 -0.02009 0.00000 -0.00024 0.00124 0.00100 -0.01910 D73 2.85112 0.00007 -0.00092 0.00773 0.00680 2.85792 D74 -0.29338 0.00006 -0.00107 0.00813 0.00706 -0.28633 D75 -0.30679 0.00004 -0.00133 0.00820 0.00687 -0.29992 D76 2.83189 0.00003 -0.00148 0.00860 0.00712 2.83902 D77 3.12686 0.00002 -0.00029 0.00199 0.00170 3.12856 D78 -0.03121 0.00002 -0.00094 0.00489 0.00395 -0.02726 D79 -0.01187 0.00003 -0.00015 0.00159 0.00144 -0.01042 D80 3.11325 0.00003 -0.00079 0.00449 0.00370 3.11694 D81 -3.12929 -0.00001 0.00039 -0.00220 -0.00181 -3.13110 D82 0.00454 -0.00004 0.00055 -0.00358 -0.00303 0.00150 D83 0.00947 -0.00002 0.00025 -0.00181 -0.00156 0.00791 D84 -3.13989 -0.00004 0.00040 -0.00319 -0.00279 3.14051 D85 0.00642 -0.00001 -0.00011 0.00018 0.00007 0.00649 D86 3.13887 -0.00001 -0.00030 0.00093 0.00063 3.13950 D87 -3.11893 -0.00001 0.00054 -0.00270 -0.00217 -3.12110 D88 0.01351 -0.00001 0.00035 -0.00195 -0.00160 0.01191 D89 3.14095 -0.00003 0.00017 -0.00177 -0.00160 3.13934 D90 0.00160 -0.00002 0.00027 -0.00175 -0.00149 0.00011 D91 0.00848 -0.00003 0.00035 -0.00250 -0.00215 0.00634 D92 -3.13086 -0.00001 0.00045 -0.00248 -0.00203 -3.13289 D93 3.13988 0.00004 -0.00007 0.00155 0.00148 3.14136 D94 0.00145 0.00003 -0.00037 0.00267 0.00230 0.00375 D95 -0.00396 0.00002 -0.00017 0.00154 0.00137 -0.00259 D96 3.14080 0.00002 -0.00046 0.00265 0.00219 -3.14020 D97 -0.00167 -0.00001 -0.00009 0.00026 0.00017 -0.00150 D98 -3.13548 0.00002 -0.00025 0.00162 0.00138 -3.13410 D99 3.13675 0.00000 0.00021 -0.00085 -0.00065 3.13611 D100 0.00295 0.00002 0.00005 0.00051 0.00056 0.00350 D101 -3.13230 -0.00004 0.00019 -0.00400 -0.00382 -3.13612 D102 0.01052 -0.00011 -0.00060 -0.00271 -0.00332 0.00720 D103 -0.00124 0.00016 -0.00018 0.00742 0.00724 0.00600 D104 3.14158 0.00010 -0.00097 0.00871 0.00774 -3.13386 D105 -0.00767 -0.00014 -0.00042 -0.00035 -0.00078 -0.00845 D106 3.13225 0.00009 -0.00029 0.00592 0.00562 3.13787 D107 -3.13842 -0.00035 -0.00004 -0.01213 -0.01217 3.13260 D108 0.00151 -0.00012 0.00009 -0.00586 -0.00577 -0.00426 D109 3.14132 -0.00007 0.00026 -0.00376 -0.00350 3.13782 D110 0.00043 -0.00009 0.00019 -0.00433 -0.00415 -0.00372 D111 -0.00151 -0.00000 0.00106 -0.00506 -0.00400 -0.00551 D112 3.14078 -0.00003 0.00098 -0.00562 -0.00465 3.13613 D113 -3.14065 -0.00005 -0.00017 -0.00149 -0.00166 3.14088 D114 0.00046 0.00002 -0.00028 0.00175 0.00147 0.00194 D115 0.00024 -0.00003 -0.00009 -0.00092 -0.00101 -0.00077 D116 3.14135 0.00004 -0.00020 0.00232 0.00212 -3.13971 D117 -0.00003 0.00007 -0.00000 0.00265 0.00265 0.00263 D118 -3.14116 0.00011 0.00008 0.00380 0.00388 -3.13729 D119 -3.14114 -0.00000 0.00011 -0.00061 -0.00050 3.14155 D120 0.00091 0.00004 0.00019 0.00054 0.00072 0.00164 D121 3.13907 0.00023 0.00013 0.00696 0.00708 -3.13703 D122 -0.00089 0.00000 0.00000 0.00082 0.00082 -0.00007 D123 -0.00297 0.00019 0.00005 0.00583 0.00588 0.00291 D124 3.14026 -0.00004 -0.00008 -0.00031 -0.00039 3.13987 Item Value Threshold Converged? Maximum Force 0.002646 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.313113 0.001800 NO RMS Displacement 0.059841 0.001200 NO Predicted change in Energy=-2.955664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953719 7.994083 6.708818 2 9 0 -2.047004 10.729410 2.752816 3 9 0 2.411208 9.442324 -0.087510 4 8 0 1.124910 8.409822 4.433368 5 7 0 1.149019 11.238066 5.078956 6 7 0 2.166938 11.031459 5.959170 7 7 0 2.683056 12.718333 4.553055 8 7 0 -0.476402 7.366174 6.507821 9 7 0 3.708284 4.143157 12.031188 10 6 0 3.060892 11.937393 5.603451 11 6 0 1.479470 12.250368 4.252957 12 6 0 -0.062197 10.427219 5.119161 13 6 0 -0.025214 9.193206 4.160190 14 6 0 -1.331696 8.338752 4.379775 15 6 0 -1.393942 7.114257 3.444272 16 6 0 -1.450139 7.890537 5.818686 17 6 0 -2.173219 7.288109 8.074433 18 6 0 -0.857667 7.024340 7.794467 19 6 0 2.945942 4.633383 11.311603 20 6 0 0.123227 6.417337 8.710531 21 6 0 -0.110311 6.368168 10.095690 22 6 0 0.808396 5.782399 10.951827 23 6 0 1.994508 5.235675 10.434222 24 6 0 2.244415 5.284747 9.054130 25 6 0 1.315883 5.871042 8.207090 26 6 0 0.080315 9.654593 2.701580 27 6 0 1.208573 9.338316 1.937243 28 6 0 1.295401 9.765880 0.623588 29 6 0 0.302423 10.504705 0.003451 30 6 0 -0.829146 10.823215 0.748425 31 6 0 -0.914558 10.397230 2.063148 32 1 0 4.004080 12.043256 6.118300 33 1 0 0.826216 12.613936 3.475863 34 1 0 0.946282 7.917996 5.258083 35 1 0 -2.186336 8.979914 4.161932 36 1 0 -2.726239 7.094136 8.979518 37 1 0 -1.009769 6.801439 10.514246 38 1 0 0.616083 5.753481 12.016842 39 1 0 3.157144 4.863040 8.652082 40 1 0 1.508842 5.900729 7.143247 41 1 0 2.008675 8.759331 2.374791 42 1 0 0.406698 10.819191 -1.026867 43 1 0 -1.641471 11.394959 0.318629 44 1 0 -0.913109 11.065448 4.889157 45 1 0 -0.164318 10.082321 6.145732 46 1 0 -0.539788 6.455080 3.606212 47 1 0 -2.307493 6.548785 3.635874 48 1 0 -1.402502 7.426272 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894292 0.000000 3 F 8.778948 5.440560 0.000000 4 O 4.688894 4.273848 4.812376 0.000000 5 N 5.478351 3.985501 5.613394 2.901091 0.000000 6 N 6.000729 5.303701 6.256785 3.207315 1.361477 7 N 7.664142 5.437844 5.686913 4.583166 2.195685 8 N 2.563546 5.279982 7.493136 2.820772 4.435674 9 N 9.356256 12.751088 13.290088 9.088736 10.257734 10 C 7.276473 5.972934 6.247759 4.190569 2.102239 11 C 6.618186 4.123076 5.252895 3.861095 1.347675 12 C 4.099763 3.103283 5.847835 2.439145 1.458127 13 C 4.063193 2.903146 4.903180 1.418134 2.530693 14 C 2.859055 2.978910 5.931597 2.458218 3.879281 15 C 3.723473 3.738172 5.689689 3.000237 5.113184 16 C 1.750374 4.220782 7.225039 2.969788 4.302182 17 C 1.724089 6.338620 9.605985 5.039172 5.967605 18 C 2.551954 6.368698 8.868921 4.140913 5.399656 19 C 8.202800 11.633739 12.383523 8.055294 9.257249 20 C 3.995069 7.668001 9.580759 4.823638 6.122092 21 C 4.711631 8.757226 10.931883 6.144592 7.104185 22 C 6.086721 9.992497 11.740145 7.035185 8.023150 23 C 6.780295 10.272241 11.339153 6.844096 8.088413 24 C 6.313603 9.368414 10.044045 5.689536 7.241817 25 C 4.998162 8.041260 9.096933 4.552236 6.214340 26 C 5.293450 2.383976 3.641036 2.374811 3.049825 27 C 6.472987 3.633054 2.357281 2.664534 3.671915 28 C 7.630485 4.078440 1.362121 4.047516 4.694578 29 C 7.865597 3.623438 2.363028 4.968821 5.197624 30 C 6.931384 2.347245 3.620158 4.818881 4.778989 31 C 5.613871 1.366901 4.074051 3.705019 3.749727 32 H 8.071894 7.047574 6.914780 4.932592 3.143238 33 H 6.788442 3.511357 5.026823 4.322106 2.137083 34 H 4.161782 4.810423 5.748474 0.976706 3.331074 35 H 2.836788 2.250724 6.277658 3.370910 4.130954 36 H 2.453107 7.242127 10.682620 6.101628 6.885069 37 H 4.436510 8.760400 11.448781 6.642350 7.340735 38 H 6.777824 10.847768 12.780664 8.051343 8.859963 39 H 7.135990 9.813195 9.894783 5.874282 7.578968 40 H 4.948263 7.432098 8.101914 3.713004 5.733929 41 H 6.632854 4.524671 2.586782 2.267363 3.767711 42 H 8.894631 4.507185 2.606955 6.011244 6.165028 43 H 7.356797 2.555910 4.516851 5.787485 5.520160 44 H 4.111999 2.441842 6.201035 3.378405 2.078026 45 H 3.529668 3.933842 6.774677 2.718741 2.049051 46 H 4.221583 4.611928 5.592458 2.697485 5.281856 47 H 3.456803 4.280803 6.671004 3.985079 6.001610 48 H 4.615803 3.384004 4.978975 3.390425 5.312599 6 7 8 9 10 6 N 0.000000 7 N 2.255898 0.000000 8 N 4.552206 6.515281 0.000000 9 N 9.310954 11.423975 7.642449 0.000000 10 C 1.321516 1.362335 5.850331 10.123489 0.000000 11 C 2.206697 1.325771 5.724090 11.454054 2.103017 12 C 2.457593 3.620234 3.386730 10.073831 3.502691 13 C 3.379502 4.462689 3.008818 10.069489 4.374656 14 C 4.688880 5.943819 2.491187 10.077129 5.808823 15 C 5.860806 7.018332 3.207908 10.420905 6.911602 16 C 4.792533 6.480180 1.303084 8.902099 6.064055 17 C 6.109335 8.091406 2.310748 7.754915 7.424117 18 C 5.345424 7.447485 1.384801 6.862866 6.655355 19 C 8.377993 10.541038 6.500531 1.157277 9.270640 20 C 5.747771 7.971190 2.472201 5.389925 6.982466 21 C 6.636486 8.879656 3.742038 4.824779 7.826430 22 C 7.370542 9.621112 4.889605 3.501640 8.459480 23 C 7.324407 9.542138 5.105002 2.584748 8.329859 24 C 6.527594 8.701165 4.268357 3.508421 7.538668 25 C 5.692746 7.880769 2.887079 4.830413 6.828222 26 C 4.106294 4.425915 4.475966 11.427147 4.745089 27 C 4.467783 4.521182 5.255346 11.624369 4.860799 28 C 5.552450 5.107179 6.597126 12.944897 5.712395 29 C 6.262944 5.591642 7.263867 14.026248 6.404822 30 C 6.014295 5.513824 6.726530 13.874876 6.320211 31 C 5.007679 4.952775 5.397630 12.643019 5.541664 32 H 2.103366 2.156577 6.488571 9.872249 1.079760 33 H 3.235518 2.149208 6.199080 12.379579 3.158815 34 H 3.416896 5.153318 1.972405 8.231222 4.554822 35 H 5.137110 6.151401 3.321329 10.957462 6.193389 36 H 6.969089 8.971379 3.353366 7.708700 8.267155 37 H 6.980921 9.175095 4.081035 5.623842 8.189274 38 H 8.182762 10.415836 5.843254 3.486410 9.238476 39 H 6.803064 8.873128 4.905731 3.498620 7.703888 40 H 5.306555 7.386988 2.548037 5.640795 6.420369 41 H 4.246809 4.568733 5.019804 10.837146 4.650965 42 H 7.207511 6.318551 8.335149 15.032721 7.228847 43 H 6.815556 6.195419 7.476269 14.778111 7.094772 44 H 3.260793 3.972078 4.061455 10.967406 4.130761 45 H 2.523969 4.194367 2.757891 9.214624 3.759965 46 H 5.814295 7.107150 3.041948 9.714491 6.856356 47 H 6.746303 7.988124 3.502727 10.604618 7.856718 48 H 6.197990 7.024162 4.212599 11.387863 7.109318 11 12 13 14 15 11 C 0.000000 12 C 2.539866 0.000000 13 C 3.408654 1.563260 0.000000 14 C 4.818659 2.553432 1.576452 0.000000 15 C 5.940548 3.943922 2.589978 1.542215 0.000000 16 C 5.481081 2.974975 2.545184 1.511750 2.498721 17 C 7.250507 4.800423 4.854340 3.932240 4.698498 18 C 6.731707 4.401094 4.313343 3.689513 4.384048 19 C 10.487778 8.997987 8.986794 8.948641 9.321170 20 C 7.465495 5.386230 5.332268 4.956217 5.524580 21 C 8.441873 6.422153 6.574058 6.168198 6.815109 22 C 9.335942 7.506815 7.645576 7.369314 7.936467 23 C 9.363719 7.709218 7.687965 7.572915 7.991875 24 C 8.494485 6.873824 6.661675 6.630618 6.932189 25 C 7.507179 5.673902 5.404879 5.267600 5.619001 26 C 3.332034 2.542039 1.533480 2.557646 3.029577 27 C 3.730411 3.595159 2.546523 3.663066 3.740409 28 C 4.402145 4.742428 3.818316 4.800758 4.713803 29 C 4.742476 5.129273 4.371024 5.149165 5.119770 30 C 4.432631 4.455150 3.865667 4.428523 4.619844 31 C 3.736409 3.172796 2.576469 3.126996 3.593777 32 H 3.145800 4.488259 5.309633 6.724309 7.783580 33 H 1.078330 2.876010 3.590909 4.873483 5.930984 34 H 4.479288 2.707865 1.943022 2.477426 3.067989 35 H 4.913481 2.742800 2.171623 1.090392 2.150256 36 H 8.161808 5.754036 5.909954 4.965024 5.693362 37 H 8.665499 6.568951 6.860315 6.332353 7.087310 38 H 10.160359 8.359539 8.600578 8.294712 8.909593 39 H 8.760109 7.335242 7.003916 7.105129 7.273352 40 H 6.976572 5.201366 4.700252 4.652891 4.856050 41 H 3.999363 3.821247 2.740913 3.918536 3.927832 42 H 5.574554 6.176339 5.453067 6.197287 6.079468 43 H 5.094206 5.145458 4.713554 5.092079 5.306160 44 H 2.744672 1.088251 2.196598 2.805273 4.234478 45 H 3.314373 1.087765 2.179967 2.742519 4.197531 46 H 6.170985 4.277266 2.840601 2.184889 1.091018 47 H 6.872404 4.720567 3.532233 2.170150 1.091350 48 H 5.917420 4.266486 2.849869 2.182250 1.091150 16 17 18 19 20 16 C 0.000000 17 C 2.444210 0.000000 18 C 2.237193 1.370632 0.000000 19 C 7.752852 6.613066 5.705643 0.000000 20 C 3.606739 2.537031 1.473017 4.232704 0.000000 21 C 4.733446 3.031066 2.506936 3.718684 1.405569 22 C 5.991190 4.408694 3.779828 2.453320 2.428170 23 C 6.341692 5.210666 4.278145 1.427508 2.805197 24 C 5.559493 4.948611 3.773042 2.452061 2.429045 25 C 4.175370 3.768224 2.494930 3.718452 1.405105 26 C 3.894937 6.288579 5.808231 10.370963 6.825626 27 C 4.922439 7.301025 6.628040 10.631719 7.455704 28 C 6.167977 8.584042 7.973284 11.970817 8.830933 29 C 6.612284 9.034160 8.611543 13.012874 9.620391 30 C 5.890142 8.244629 8.004935 12.811949 9.149531 31 C 4.546914 6.883780 6.650388 11.561112 7.816921 32 H 6.861731 8.037221 7.185795 9.110229 7.309696 33 H 5.742918 7.649045 7.261500 11.383377 8.142099 34 H 2.461272 4.249691 3.238225 7.171640 3.853414 35 H 2.115080 4.262634 4.334161 9.815825 5.708821 36 H 3.500507 1.078256 2.213770 6.608143 2.941066 37 H 4.840283 2.746479 2.733132 4.580818 2.164393 38 H 6.874112 5.067334 4.649243 2.679594 3.408123 39 H 6.198462 5.884506 4.639551 2.677760 3.409385 40 H 3.803862 4.043453 2.699437 4.587658 2.154807 41 H 4.957682 7.220710 6.371735 9.887796 7.012949 42 H 7.673751 10.097435 9.685838 14.033881 10.689883 43 H 6.524431 8.792126 8.695103 13.697034 9.915387 44 H 3.351490 5.099231 4.977395 9.874794 6.105885 45 H 2.562072 3.945022 3.542642 8.127168 4.482519 46 H 2.790039 4.829808 4.238702 8.651124 5.147338 47 H 2.701856 4.501715 4.429678 9.496534 5.628306 48 H 3.451664 5.729470 5.438060 10.302848 6.571512 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.414003 1.404878 0.000000 24 C 2.793454 2.431267 1.403395 0.000000 25 C 2.418259 2.792665 2.413366 1.386862 0.000000 26 C 8.093813 9.142787 9.109596 8.008357 6.793566 27 C 8.781884 9.698835 9.468263 8.255571 7.165507 28 C 10.160767 11.080514 10.828668 9.594541 8.525238 29 C 10.914878 11.934115 11.807913 10.627044 9.476161 30 C 10.379573 11.497860 11.532922 10.445388 9.206349 31 C 9.022300 10.162374 10.255691 9.219025 7.950427 32 H 8.059434 8.530750 8.307149 7.575815 7.048807 33 H 9.149252 10.127203 10.208937 9.319085 8.251721 34 H 5.188526 6.082639 5.923347 4.798867 3.608777 35 H 6.807392 8.080544 8.416675 7.564352 6.188210 36 H 2.935293 4.254915 5.277830 5.290260 4.293176 37 H 1.082560 2.129705 3.388761 3.875823 3.405475 38 H 2.143901 1.082626 2.161681 3.413040 3.875274 39 H 3.876297 3.413306 2.160232 1.082845 2.145769 40 H 3.399571 3.874262 3.392445 2.138217 1.081609 41 H 8.355839 9.157965 8.796066 7.532720 6.545066 42 H 11.991255 13.000759 12.847309 11.646191 10.515549 43 H 11.099730 12.270598 12.388799 11.346531 10.074097 44 H 7.058110 8.223755 8.555013 7.793168 6.554308 45 H 5.422178 6.521813 6.822144 6.105529 4.916814 46 H 6.504255 7.498544 7.384533 6.229067 4.995268 47 H 6.825647 7.988697 8.151626 7.188543 5.872326 48 H 7.876084 8.985880 8.994871 7.885469 6.598904 26 27 28 29 30 26 C 0.000000 27 C 1.399002 0.000000 28 C 2.409744 1.384211 0.000000 29 C 2.837590 2.433336 1.384355 0.000000 30 C 2.451043 2.787564 2.376393 1.391719 0.000000 31 C 1.396022 2.375887 2.711983 2.394774 1.384649 32 H 5.725000 5.710762 6.535691 7.311689 7.326947 33 H 3.148586 3.639126 4.057959 4.096445 3.658665 34 H 3.209576 3.621337 5.001510 5.892094 5.650616 35 H 2.779484 4.074690 5.025944 5.080538 4.109958 36 H 7.337929 8.373334 9.650564 10.068493 9.233412 37 H 8.388476 9.215300 10.579547 11.221088 10.563075 38 H 10.113349 10.714494 12.098225 12.922618 12.440583 39 H 8.236160 8.301451 9.589611 10.713385 10.671551 40 H 5.988372 6.245770 7.582276 8.580718 8.401834 41 H 2.151013 1.080201 2.142105 3.403069 3.867547 42 H 3.919710 3.409098 2.150177 1.082280 2.163097 43 H 3.416413 3.869425 3.372257 2.161160 1.082353 44 H 2.786198 4.024714 4.976091 5.065775 4.148661 45 H 3.479222 4.488848 5.720576 6.174453 5.488338 46 H 3.382274 3.762349 4.819270 5.485313 5.227933 47 H 4.027478 4.798911 5.692487 5.971219 5.365969 48 H 2.693675 3.269034 3.987924 4.256856 3.819873 31 32 33 34 35 31 C 0.000000 32 H 6.583819 0.000000 33 H 3.152752 4.172166 0.000000 34 H 4.451622 5.206523 5.024199 0.000000 35 H 2.833920 7.178629 4.769935 3.484611 0.000000 36 H 7.875837 8.830491 8.566116 5.292942 5.201615 37 H 9.184761 8.481725 9.311003 5.718398 6.817768 38 H 11.089783 9.264588 10.957112 7.104574 8.942205 39 H 9.519458 7.661126 9.607437 5.073450 8.103264 40 H 7.204083 6.708753 7.680028 2.817745 5.658973 41 H 3.365283 5.364669 4.179539 3.185890 4.565156 42 H 3.387028 8.092770 4.865356 6.943247 6.085261 43 H 2.137103 8.119651 4.188498 6.571449 4.571684 44 H 2.903937 5.161943 2.724053 3.674221 2.549396 45 H 4.162875 4.606687 3.810306 2.589528 3.039626 46 H 4.249947 7.627913 6.309871 2.660302 3.065083 47 H 4.384549 8.728552 6.828748 3.885017 2.490342 48 H 3.029405 8.023899 5.747981 3.732899 2.477321 36 37 38 39 40 36 H 0.000000 37 H 2.321062 0.000000 38 H 4.711030 2.449368 0.000000 39 H 6.300730 4.958650 4.309464 0.000000 40 H 4.767812 4.303291 4.956877 2.463794 0.000000 41 H 8.295463 8.899161 10.195273 7.476927 5.582079 42 H 11.127402 12.302276 13.994413 11.692850 9.599831 43 H 9.730612 11.200450 13.182223 11.624935 9.310556 44 H 5.982459 7.059231 9.019940 8.318439 6.133604 45 H 4.850055 5.528370 7.336062 6.674937 4.613048 46 H 5.836214 6.932660 8.518625 6.454665 4.124901 47 H 5.387699 7.004279 8.911814 7.606993 5.223606 48 H 6.720827 8.149014 9.969012 8.152612 5.771807 41 42 43 44 45 41 H 0.000000 42 H 4.287264 0.000000 43 H 4.949536 2.517313 0.000000 44 H 4.491886 6.066455 4.639915 0.000000 45 H 4.548868 7.232926 6.153059 1.762444 0.000000 46 H 3.649744 6.434806 6.035256 4.800085 4.443762 47 H 5.010604 6.880723 5.910423 4.890325 4.835129 48 H 3.662479 5.149733 4.487133 4.436822 4.756869 46 47 48 46 H 0.000000 47 H 1.770436 0.000000 48 H 1.773564 1.766223 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): 0.2274854 0.0709899 0.0645099 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 3101.1364735133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= 0.026625 0.005893 -0.008955 Rot= 1.000000 -0.000183 0.000586 -0.000498 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1115 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1107 314. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82674708 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016154 0.000636939 -0.000248635 2 9 0.000260575 0.001230484 -0.000003035 3 9 -0.000314202 0.000054773 0.000119331 4 8 -0.000718400 -0.000669556 0.001168676 5 7 0.001159938 -0.000087445 0.000974526 6 7 -0.000322730 -0.001849054 0.001226921 7 7 -0.000250849 0.000709423 -0.000862265 8 7 0.000067185 0.000029944 -0.000641692 9 7 -0.000219084 0.000421316 -0.000818537 10 6 -0.002814617 0.000112257 -0.001608205 11 6 0.001305421 0.000609839 0.000556855 12 6 0.001234899 -0.000123207 -0.000490812 13 6 -0.001295465 -0.000124061 -0.000074075 14 6 0.000182148 0.000276705 0.000656287 15 6 0.000109180 -0.000045318 0.000200472 16 6 -0.000192606 -0.000802148 -0.000083047 17 6 -0.000098783 -0.000119297 -0.000207178 18 6 0.000676396 -0.000186893 -0.000139088 19 6 0.000280768 -0.000743160 0.001604354 20 6 0.000330418 -0.000077208 -0.000020629 21 6 0.000302483 -0.000277958 -0.000700119 22 6 0.000485186 -0.000124362 -0.000611599 23 6 0.000258370 0.000056125 -0.000303788 24 6 -0.000694392 0.000234286 0.000613492 25 6 -0.000661313 0.000328792 0.000170809 26 6 -0.000315685 -0.000934135 -0.000288823 27 6 0.000268243 0.000195807 0.000324837 28 6 0.000043418 0.000136296 0.000020938 29 6 0.000514969 -0.000254848 -0.000285020 30 6 -0.000085919 0.000029926 0.000280863 31 6 -0.000116994 0.000213064 0.000034834 32 1 -0.000199975 -0.000090696 -0.000116050 33 1 0.000155178 0.000163000 -0.000307897 34 1 0.000606653 0.000965731 -0.000086427 35 1 0.000258827 -0.000260936 0.000291398 36 1 0.000060977 0.000003481 -0.000093571 37 1 -0.000099127 0.000132664 -0.000073925 38 1 0.000290155 -0.000118448 0.000028473 39 1 0.000014486 0.000014636 0.000251156 40 1 -0.000166582 0.000125339 -0.000040997 41 1 0.000057407 -0.000097801 0.000077960 42 1 0.000075886 -0.000041570 0.000089752 43 1 -0.000104421 0.000001885 0.000067027 44 1 -0.000515397 0.000527802 -0.000656372 45 1 0.000222147 0.000015989 0.000143406 46 1 -0.000057353 0.000012387 -0.000127028 47 1 -0.000150119 -0.000188085 -0.000023699 48 1 0.000156546 -0.000022705 0.000010146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814617 RMS 0.000552709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238472 RMS 0.000528370 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.31D-05 DEPred=-2.96D-04 R=-2.47D-01 Trust test=-2.47D-01 RLast= 2.07D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00232 0.00256 0.00536 0.00687 Eigenvalues --- 0.00942 0.01098 0.01175 0.01332 0.01482 Eigenvalues --- 0.01593 0.01638 0.01693 0.01761 0.01817 Eigenvalues --- 0.01953 0.02043 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02153 0.02156 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02467 0.02513 0.02539 0.03996 0.04365 Eigenvalues --- 0.04696 0.05317 0.05378 0.05426 0.05593 Eigenvalues --- 0.05855 0.06505 0.07164 0.09665 0.12696 Eigenvalues --- 0.14859 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16698 Eigenvalues --- 0.17333 0.17822 0.19421 0.21864 0.22060 Eigenvalues --- 0.22190 0.22583 0.23199 0.23536 0.23706 Eigenvalues --- 0.23750 0.24331 0.24659 0.24839 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25342 0.26487 0.27763 0.28291 0.28561 Eigenvalues --- 0.29317 0.30944 0.32192 0.33445 0.34571 Eigenvalues --- 0.34603 0.34685 0.34749 0.34945 0.34978 Eigenvalues --- 0.35365 0.35578 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36118 0.36172 Eigenvalues --- 0.36269 0.36783 0.40742 0.41426 0.41811 Eigenvalues --- 0.42183 0.42734 0.43297 0.45166 0.45440 Eigenvalues --- 0.46173 0.46384 0.46437 0.46740 0.46966 Eigenvalues --- 0.47896 0.48017 0.48223 0.48864 0.49690 Eigenvalues --- 0.50914 0.51475 0.53177 0.53628 0.58714 Eigenvalues --- 0.61813 0.64243 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.04607384D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38110 0.34237 0.27653 Iteration 1 RMS(Cart)= 0.09971334 RMS(Int)= 0.00096235 Iteration 2 RMS(Cart)= 0.00282261 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30773 -0.00047 0.00267 -0.00609 -0.00342 3.30431 R2 3.25806 0.00041 0.00200 -0.00308 -0.00109 3.25697 R3 2.58307 0.00008 0.00157 -0.00286 -0.00129 2.58178 R4 2.57404 -0.00033 -0.00692 0.01294 0.00602 2.58006 R5 2.67988 -0.00005 -0.00501 0.00950 0.00449 2.68438 R6 1.84571 -0.00067 -0.00372 0.00704 0.00332 1.84903 R7 2.57282 -0.00135 -0.00125 0.00091 -0.00034 2.57248 R8 2.54674 0.00087 0.00395 -0.00647 -0.00252 2.54422 R9 2.75546 -0.00104 -0.00527 0.00893 0.00366 2.75912 R10 2.49730 0.00006 -0.00012 0.00023 0.00012 2.49742 R11 2.57444 -0.00010 -0.00032 0.00042 0.00010 2.57454 R12 2.50534 -0.00197 -0.00456 0.00682 0.00226 2.50761 R13 2.46247 -0.00030 -0.00167 0.00320 0.00153 2.46400 R14 2.61689 -0.00048 -0.00090 0.00135 0.00045 2.61734 R15 2.18694 -0.00083 -0.00111 0.00181 0.00069 2.18763 R16 2.04045 -0.00024 -0.00032 0.00018 -0.00014 2.04031 R17 2.03775 0.00018 0.00057 -0.00095 -0.00038 2.03737 R18 2.95413 -0.00071 -0.00033 -0.00031 -0.00064 2.95349 R19 2.05650 0.00085 0.00140 -0.00153 -0.00013 2.05636 R20 2.05558 0.00011 0.00096 -0.00174 -0.00078 2.05480 R21 2.97906 -0.00062 -0.00110 0.00233 0.00123 2.98029 R22 2.89786 -0.00024 0.00020 -0.00152 -0.00132 2.89654 R23 2.91436 0.00015 -0.00011 0.00051 0.00040 2.91477 R24 2.85679 -0.00117 -0.00185 0.00280 0.00094 2.85774 R25 2.06054 -0.00041 0.00088 -0.00199 -0.00111 2.05943 R26 2.06172 -0.00007 -0.00033 0.00051 0.00017 2.06190 R27 2.06235 0.00022 0.00055 -0.00069 -0.00014 2.06221 R28 2.06197 -0.00002 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00043 0.00024 -0.00026 -0.00001 2.59010 R30 2.03761 -0.00011 -0.00017 0.00015 -0.00003 2.03758 R31 2.78360 0.00015 0.00030 -0.00028 0.00002 2.78362 R32 2.69760 0.00066 0.00189 -0.00277 -0.00088 2.69672 R33 2.65614 -0.00056 -0.00143 0.00207 0.00064 2.65678 R34 2.65526 -0.00090 -0.00170 0.00223 0.00053 2.65579 R35 2.61856 0.00039 0.00026 -0.00005 0.00020 2.61876 R36 2.04574 0.00011 0.00058 -0.00096 -0.00038 2.04536 R37 2.65483 -0.00081 -0.00129 0.00151 0.00022 2.65505 R38 2.04587 -0.00002 0.00023 -0.00049 -0.00026 2.04561 R39 2.65203 -0.00051 -0.00117 0.00163 0.00045 2.65248 R40 2.62079 0.00047 0.00034 -0.00011 0.00023 2.62102 R41 2.04628 -0.00009 0.00012 -0.00036 -0.00025 2.04603 R42 2.04394 0.00001 0.00017 -0.00031 -0.00014 2.04380 R43 2.64373 -0.00009 -0.00024 0.00021 -0.00003 2.64370 R44 2.63810 0.00053 -0.00011 0.00061 0.00050 2.63860 R45 2.61578 -0.00025 0.00076 -0.00175 -0.00099 2.61479 R46 2.04128 0.00013 0.00013 -0.00002 0.00011 2.04139 R47 2.61605 -0.00038 0.00075 -0.00177 -0.00103 2.61502 R48 2.62997 0.00043 0.00018 0.00019 0.00037 2.63034 R49 2.04521 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61661 -0.00004 -0.00012 0.00022 0.00010 2.61671 R51 2.04535 0.00005 0.00023 -0.00036 -0.00013 2.04522 A1 1.56050 -0.00062 -0.00145 0.00210 0.00066 1.56116 A2 1.86763 0.00027 0.00621 -0.01077 -0.00455 1.86308 A3 1.90383 0.00112 0.00024 0.00213 0.00238 1.90621 A4 2.11629 -0.00049 -0.00401 0.00596 0.00195 2.11824 A5 2.26306 -0.00063 0.00375 -0.00808 -0.00433 2.25873 A6 1.80052 -0.00223 -0.00232 -0.00094 -0.00326 1.79726 A7 1.79669 -0.00138 -0.00080 -0.00244 -0.00325 1.79344 A8 1.96596 -0.00003 0.00056 -0.00040 0.00016 1.96612 A9 1.99643 0.00224 0.00262 0.00097 0.00359 2.00002 A10 2.12912 -0.00117 -0.00124 -0.00079 -0.00203 2.12709 A11 2.15760 -0.00107 -0.00137 -0.00019 -0.00156 2.15604 A12 1.92730 0.00025 0.00026 0.00027 0.00054 1.92784 A13 2.14886 0.00018 -0.00014 0.00127 0.00114 2.14999 A14 2.20692 -0.00043 -0.00008 -0.00166 -0.00173 2.20519 A15 1.98494 0.00035 -0.00015 0.00154 0.00139 1.98632 A16 1.89394 -0.00021 0.00278 -0.00631 -0.00353 1.89040 A17 1.85493 -0.00013 -0.00196 0.00260 0.00065 1.85558 A18 1.93029 -0.00028 -0.00326 0.00549 0.00222 1.93251 A19 1.90801 0.00005 0.00071 -0.00130 -0.00059 1.90742 A20 1.88810 0.00024 0.00209 -0.00237 -0.00028 1.88782 A21 1.91461 0.00019 0.00247 -0.00604 -0.00357 1.91104 A22 1.92398 -0.00093 -0.00265 0.00572 0.00309 1.92706 A23 1.86881 0.00012 -0.00149 0.00025 -0.00125 1.86755 A24 1.89948 0.00065 0.00117 0.00068 0.00186 1.90134 A25 1.92582 -0.00120 -0.00155 0.00079 -0.00076 1.92507 A26 1.93114 0.00113 0.00199 -0.00145 0.00054 1.93168 A27 1.95984 0.00049 -0.00184 0.00298 0.00116 1.96100 A28 1.93715 -0.00064 -0.00405 0.00820 0.00417 1.94131 A29 1.87867 0.00009 0.00194 -0.00335 -0.00142 1.87724 A30 1.91644 -0.00051 -0.00097 -0.00133 -0.00228 1.91416 A31 1.89025 -0.00012 0.00282 -0.00541 -0.00259 1.88766 A32 1.87873 0.00073 0.00250 -0.00169 0.00079 1.87952 A33 1.93700 0.00010 -0.00236 0.00457 0.00221 1.93921 A34 1.91632 0.00016 0.00268 -0.00426 -0.00159 1.91473 A35 1.93320 -0.00004 -0.00022 0.00006 -0.00015 1.93305 A36 1.89256 -0.00009 0.00066 -0.00132 -0.00066 1.89190 A37 1.89772 -0.00012 -0.00150 0.00214 0.00064 1.89837 A38 1.88580 -0.00001 0.00080 -0.00133 -0.00052 1.88528 A39 1.97878 0.00072 0.00057 -0.00069 -0.00013 1.97866 A40 2.13388 0.00119 -0.00155 0.00437 0.00281 2.13669 A41 2.17017 -0.00191 0.00114 -0.00422 -0.00309 2.16708 A42 1.92999 0.00037 0.00032 0.00026 0.00058 1.93057 A43 2.10174 -0.00018 0.00132 -0.00286 -0.00154 2.10020 A44 2.25120 -0.00019 -0.00165 0.00265 0.00100 2.25220 A45 1.98946 -0.00043 0.00002 -0.00133 -0.00131 1.98815 A46 2.09001 0.00014 -0.00066 0.00187 0.00120 2.09121 A47 2.20362 0.00029 0.00063 -0.00053 0.00010 2.20371 A48 2.11372 0.00027 0.00127 -0.00193 -0.00066 2.11306 A49 2.09742 0.00014 -0.00032 0.00105 0.00073 2.09815 A50 2.07205 -0.00041 -0.00096 0.00089 -0.00007 2.07197 A51 2.11006 0.00026 0.00047 -0.00032 0.00014 2.11020 A52 2.10026 -0.00027 -0.00130 0.00172 0.00043 2.10068 A53 2.07278 0.00001 0.00079 -0.00135 -0.00056 2.07223 A54 2.09051 0.00031 0.00152 -0.00219 -0.00068 2.08983 A55 2.09591 0.00016 0.00166 -0.00248 -0.00082 2.09509 A56 2.09673 -0.00048 -0.00318 0.00468 0.00150 2.09823 A57 2.09493 0.00012 0.00082 -0.00116 -0.00033 2.09459 A58 2.09496 0.00059 0.00219 -0.00305 -0.00085 2.09410 A59 2.09330 -0.00071 -0.00302 0.00420 0.00119 2.09449 A60 2.08999 0.00051 0.00232 -0.00331 -0.00098 2.08900 A61 2.09625 -0.00049 -0.00301 0.00439 0.00138 2.09763 A62 2.09695 -0.00002 0.00069 -0.00109 -0.00040 2.09655 A63 2.11043 0.00004 -0.00034 0.00076 0.00041 2.11084 A64 2.08652 -0.00024 -0.00189 0.00295 0.00107 2.08758 A65 2.08620 0.00019 0.00224 -0.00372 -0.00148 2.08472 A66 2.10267 -0.00170 -0.00147 -0.00031 -0.00177 2.10090 A67 2.14839 0.00159 0.00038 0.00175 0.00214 2.15053 A68 2.03213 0.00011 0.00105 -0.00144 -0.00038 2.03175 A69 2.09353 0.00009 0.00060 -0.00124 -0.00064 2.09289 A70 2.09119 -0.00009 -0.00160 0.00287 0.00126 2.09246 A71 2.09846 -0.00000 0.00100 -0.00164 -0.00064 2.09782 A72 2.06400 0.00002 0.00223 -0.00419 -0.00196 2.06204 A73 2.07201 -0.00010 0.00001 -0.00018 -0.00017 2.07184 A74 2.14717 0.00009 -0.00223 0.00437 0.00213 2.14930 A75 2.05506 -0.00003 0.00170 -0.00332 -0.00162 2.05345 A76 2.10880 -0.00007 -0.00320 0.00588 0.00269 2.11149 A77 2.11932 0.00010 0.00150 -0.00256 -0.00107 2.11825 A78 2.08060 0.00015 -0.00022 0.00072 0.00050 2.08110 A79 2.11596 0.00004 0.00179 -0.00319 -0.00141 2.11456 A80 2.08663 -0.00019 -0.00157 0.00248 0.00090 2.08753 A81 2.08168 0.00084 0.00115 -0.00087 0.00027 2.08195 A82 2.04363 -0.00043 -0.00025 -0.00003 -0.00028 2.04335 A83 2.15787 -0.00040 -0.00090 0.00091 0.00001 2.15788 A84 3.13177 0.00091 0.00717 0.00404 0.01121 3.14298 A85 3.14684 -0.00031 -0.00383 0.00276 -0.00107 3.14577 D1 0.00431 -0.00017 -0.00451 0.00668 0.00218 0.00649 D2 3.11873 -0.00023 0.00395 -0.01477 -0.01084 3.10789 D3 0.00344 0.00014 0.00314 -0.00377 -0.00063 0.00281 D4 -3.11622 0.00006 0.00366 -0.00596 -0.00230 -3.11852 D5 1.32004 -0.00000 -0.04111 0.06447 0.02335 1.34339 D6 -0.77137 -0.00035 -0.04247 0.06386 0.02139 -0.74998 D7 -2.87311 -0.00126 -0.04246 0.06219 0.01973 -2.85338 D8 -0.00431 0.00010 0.00159 -0.00180 -0.00021 -0.00451 D9 3.13687 0.00010 -0.00151 0.00506 0.00355 3.14042 D10 0.00359 -0.00006 -0.00122 0.00093 -0.00029 0.00331 D11 -3.12357 -0.00010 -0.00549 0.00914 0.00366 -3.11991 D12 -3.13754 -0.00007 0.00226 -0.00670 -0.00444 3.14120 D13 0.01849 -0.00011 -0.00201 0.00152 -0.00049 0.01799 D14 -1.63516 -0.00011 -0.01102 0.02310 0.01208 -1.62308 D15 2.49191 0.00018 -0.00878 0.01967 0.01089 2.50281 D16 0.46488 0.00007 -0.01156 0.02417 0.01261 0.47749 D17 1.50592 -0.00010 -0.01485 0.03153 0.01668 1.52260 D18 -0.65019 0.00019 -0.01261 0.02809 0.01549 -0.63470 D19 -2.67723 0.00008 -0.01538 0.03260 0.01721 -2.66002 D20 0.00375 -0.00009 -0.00148 0.00213 0.00065 0.00440 D21 3.13617 0.00003 0.00017 0.00023 0.00039 3.13656 D22 -0.00169 0.00005 0.00078 -0.00161 -0.00083 -0.00252 D23 -3.13393 -0.00007 -0.00090 0.00033 -0.00056 -3.13450 D24 -0.00122 0.00001 0.00029 0.00035 0.00064 -0.00057 D25 3.12535 0.00006 0.00473 -0.00817 -0.00343 3.12192 D26 -0.01085 0.00015 0.00457 -0.00767 -0.00311 -0.01396 D27 -3.12461 0.00015 -0.00406 0.01414 0.01006 -3.11455 D28 0.01378 -0.00004 -0.00210 0.00473 0.00263 0.01641 D29 3.14103 -0.00006 -0.00282 0.00482 0.00199 -3.14016 D30 0.95643 0.00023 -0.01215 0.01755 0.00541 0.96184 D31 3.06273 -0.00039 -0.01314 0.02130 0.00816 3.07089 D32 -1.09839 0.00068 -0.01089 0.02044 0.00955 -1.08884 D33 3.09263 -0.00002 -0.01109 0.01456 0.00347 3.09610 D34 -1.08425 -0.00063 -0.01209 0.01831 0.00622 -1.07803 D35 1.03781 0.00044 -0.00984 0.01745 0.00761 1.04541 D36 -1.11342 0.00013 -0.01007 0.01417 0.00411 -1.10931 D37 0.99288 -0.00048 -0.01106 0.01792 0.00686 0.99974 D38 3.11494 0.00059 -0.00881 0.01707 0.00825 3.12319 D39 -1.06555 -0.00035 -0.00754 -0.06505 -0.07258 -1.13813 D40 1.08698 -0.00113 -0.01308 -0.05851 -0.07160 1.01538 D41 3.13875 -0.00055 -0.01118 -0.05798 -0.06916 3.06959 D42 3.11711 -0.00043 -0.00971 -0.06155 -0.07125 3.04586 D43 -1.01355 -0.00121 -0.01526 -0.05501 -0.07027 -1.08382 D44 1.03823 -0.00063 -0.01335 -0.05448 -0.06783 0.97040 D45 0.99830 -0.00007 -0.00981 -0.06206 -0.07186 0.92644 D46 -3.13236 -0.00086 -0.01536 -0.05552 -0.07088 3.07995 D47 -1.08058 -0.00027 -0.01345 -0.05499 -0.06844 -1.14903 D48 -0.05529 0.00053 0.02819 0.01588 0.04406 -0.01123 D49 3.08574 0.00104 0.03626 0.01333 0.04960 3.13534 D50 2.02754 0.00017 0.02942 0.00919 0.03860 2.06614 D51 -1.11462 0.00067 0.03749 0.00664 0.04413 -1.07048 D52 -2.15246 0.00093 0.03117 0.00961 0.04078 -2.11168 D53 0.98857 0.00144 0.03924 0.00707 0.04632 1.03488 D54 1.04112 -0.00043 -0.00992 0.01849 0.00857 1.04969 D55 3.13323 -0.00038 -0.00887 0.01698 0.00812 3.14135 D56 -1.06863 -0.00032 -0.00630 0.01267 0.00637 -1.06226 D57 -1.12296 0.00042 -0.00270 0.00673 0.00403 -1.11893 D58 0.96914 0.00047 -0.00165 0.00523 0.00358 0.97273 D59 3.05047 0.00053 0.00091 0.00092 0.00184 3.05230 D60 3.11321 -0.00010 -0.00680 0.01262 0.00582 3.11903 D61 -1.07787 -0.00005 -0.00574 0.01112 0.00538 -1.07249 D62 1.00346 0.00001 -0.00318 0.00681 0.00363 1.00709 D63 2.35834 -0.00009 -0.01290 0.01014 -0.00275 2.35560 D64 -0.81347 -0.00011 -0.00351 -0.01362 -0.01712 -0.83059 D65 -1.74759 -0.00028 -0.01874 0.01879 0.00004 -1.74755 D66 1.36379 -0.00030 -0.00936 -0.00498 -0.01434 1.34945 D67 0.30661 -0.00028 -0.01446 0.01062 -0.00384 0.30277 D68 -2.86520 -0.00030 -0.00507 -0.01314 -0.01822 -2.88342 D69 -0.01021 -0.00009 -0.00135 0.00041 -0.00093 -0.01114 D70 -3.13636 -0.00007 -0.00056 0.00030 -0.00026 -3.13662 D71 3.10705 0.00001 -0.00187 0.00275 0.00089 3.10794 D72 -0.01910 0.00002 -0.00107 0.00264 0.00156 -0.01754 D73 2.85792 0.00006 -0.00600 0.01365 0.00765 2.86557 D74 -0.28633 0.00006 -0.00644 0.01430 0.00786 -0.27846 D75 -0.29992 0.00004 -0.00682 0.01375 0.00692 -0.29300 D76 2.83902 0.00003 -0.00727 0.01440 0.00713 2.84615 D77 3.12856 0.00001 -0.00161 0.00313 0.00152 3.13008 D78 -0.02726 -0.00004 -0.00426 0.00706 0.00280 -0.02446 D79 -0.01042 0.00001 -0.00117 0.00249 0.00132 -0.00911 D80 3.11694 -0.00003 -0.00382 0.00642 0.00259 3.11954 D81 -3.13110 0.00001 0.00187 -0.00328 -0.00141 -3.13251 D82 0.00150 0.00002 0.00293 -0.00509 -0.00215 -0.00065 D83 0.00791 0.00000 0.00144 -0.00265 -0.00121 0.00669 D84 3.14051 0.00002 0.00251 -0.00446 -0.00195 3.13856 D85 0.00649 -0.00002 -0.00025 -0.00010 -0.00035 0.00614 D86 3.13950 -0.00003 -0.00097 0.00114 0.00017 3.13967 D87 -3.12110 0.00002 0.00238 -0.00399 -0.00161 -3.12271 D88 0.01191 0.00002 0.00166 -0.00275 -0.00109 0.01083 D89 3.13934 0.00002 0.00132 -0.00230 -0.00098 3.13837 D90 0.00011 0.00003 0.00144 -0.00219 -0.00075 -0.00064 D91 0.00634 0.00002 0.00201 -0.00350 -0.00149 0.00485 D92 -3.13289 0.00003 0.00213 -0.00339 -0.00126 -3.13416 D93 3.14136 -0.00000 -0.00105 0.00213 0.00108 -3.14074 D94 0.00375 -0.00002 -0.00213 0.00360 0.00147 0.00522 D95 -0.00259 -0.00001 -0.00117 0.00203 0.00086 -0.00173 D96 -3.14020 -0.00004 -0.00225 0.00350 0.00125 -3.13895 D97 -0.00150 -0.00000 -0.00028 0.00041 0.00013 -0.00137 D98 -3.13410 -0.00002 -0.00133 0.00218 0.00086 -3.13325 D99 3.13611 0.00002 0.00080 -0.00104 -0.00025 3.13586 D100 0.00350 0.00001 -0.00025 0.00073 0.00048 0.00398 D101 -3.13612 0.00012 0.00272 -0.00085 0.00188 -3.13424 D102 0.00720 0.00027 0.00089 0.00498 0.00586 0.01307 D103 0.00600 -0.00035 -0.00483 0.00153 -0.00329 0.00271 D104 -3.13386 -0.00020 -0.00666 0.00735 0.00069 -3.13317 D105 -0.00845 0.00046 -0.00033 0.00526 0.00493 -0.00352 D106 3.13787 -0.00019 -0.00404 0.00222 -0.00181 3.13606 D107 3.13260 0.00095 0.00745 0.00281 0.01026 -3.14032 D108 -0.00426 0.00030 0.00375 -0.00023 0.00352 -0.00074 D109 3.13782 0.00016 0.00268 -0.00188 0.00080 3.13862 D110 -0.00372 0.00015 0.00293 -0.00237 0.00056 -0.00316 D111 -0.00551 0.00001 0.00453 -0.00772 -0.00320 -0.00871 D112 3.13613 0.00000 0.00477 -0.00821 -0.00344 3.13270 D113 3.14088 0.00012 0.00070 0.00123 0.00193 -3.14037 D114 0.00194 -0.00008 -0.00145 0.00151 0.00006 0.00200 D115 -0.00077 0.00013 0.00045 0.00172 0.00217 0.00141 D116 -3.13971 -0.00007 -0.00170 0.00201 0.00030 -3.13941 D117 0.00263 -0.00019 -0.00165 -0.00035 -0.00200 0.00063 D118 -3.13729 -0.00031 -0.00225 -0.00142 -0.00366 -3.14095 D119 3.14155 0.00001 0.00051 -0.00062 -0.00011 3.14144 D120 0.00164 -0.00011 -0.00009 -0.00169 -0.00178 -0.00014 D121 -3.13703 -0.00067 -0.00414 -0.00335 -0.00748 3.13868 D122 -0.00007 -0.00003 -0.00050 -0.00037 -0.00087 -0.00094 D123 0.00291 -0.00055 -0.00354 -0.00230 -0.00584 -0.00293 D124 3.13987 0.00009 0.00009 0.00068 0.00077 3.14064 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.408752 0.001800 NO RMS Displacement 0.100232 0.001200 NO Predicted change in Energy=-3.113015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946718 8.028233 6.774135 2 9 0 -1.984631 10.798159 2.696190 3 9 0 2.469609 9.226022 -0.005616 4 8 0 1.110159 8.492790 4.545324 5 7 0 1.092132 11.353156 5.042182 6 7 0 2.102412 11.195606 5.940869 7 7 0 2.606502 12.839269 4.476101 8 7 0 -0.480114 7.377642 6.531501 9 7 0 3.738850 3.999648 11.933613 10 6 0 2.983807 12.103127 5.558615 11 6 0 1.413457 12.338076 4.182345 12 6 0 -0.111298 10.528360 5.099274 13 6 0 -0.042600 9.249300 4.203727 14 6 0 -1.348519 8.394733 4.430768 15 6 0 -1.426637 7.179754 3.483769 16 6 0 -1.455934 7.929542 5.865676 17 6 0 -2.159383 7.284720 8.114954 18 6 0 -0.849835 7.012728 7.815429 19 6 0 2.965209 4.512838 11.242055 20 6 0 0.133901 6.375747 8.707800 21 6 0 -0.090238 6.292646 10.093233 22 6 0 0.831260 5.680610 10.927899 23 6 0 2.010466 5.140880 10.387372 24 6 0 2.251176 5.222054 9.006917 25 6 0 1.319589 5.834686 8.181963 26 6 0 0.098761 9.640144 2.728371 27 6 0 1.228613 9.253868 1.999409 28 6 0 1.350533 9.619323 0.670438 29 6 0 0.394677 10.361223 -0.001020 30 6 0 -0.736651 10.751776 0.709612 31 6 0 -0.858362 10.388499 2.040256 32 1 0 3.919436 12.243756 6.078756 33 1 0 0.761791 12.663391 3.387444 34 1 0 0.903716 8.025692 5.379946 35 1 0 -2.203026 9.039663 4.226906 36 1 0 -2.705552 7.079123 9.021614 37 1 0 -0.984679 6.718544 10.529223 38 1 0 0.645305 5.626046 11.992898 39 1 0 3.157771 4.804948 8.586945 40 1 0 1.505455 5.888135 7.117861 41 1 0 2.000859 8.666562 2.474455 42 1 0 0.525133 10.625997 -1.042199 43 1 0 -1.519837 11.332803 0.240183 44 1 0 -0.963006 11.146687 4.822870 45 1 0 -0.230111 10.232904 6.138949 46 1 0 -0.577575 6.510711 3.632076 47 1 0 -2.343605 6.620673 3.677365 48 1 0 -1.441624 7.502218 2.441508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.022722 0.000000 3 F 8.759927 5.441656 0.000000 4 O 4.652061 4.279223 4.805912 0.000000 5 N 5.510634 3.908730 5.648222 2.903255 0.000000 6 N 6.018330 5.233529 6.274933 3.199582 1.361296 7 N 7.698395 5.330358 5.758479 4.597359 2.195973 8 N 2.562475 5.354729 7.406164 2.778025 4.527112 9 N 9.356630 12.818267 13.094700 9.037984 10.419742 10 C 7.297491 5.880629 6.285125 4.191878 2.099427 11 C 6.656068 4.015844 5.323472 3.874269 1.346341 12 C 4.134659 3.058919 5.866606 2.437696 1.460065 13 C 4.065944 2.905704 4.902071 1.420511 2.533148 14 C 2.860058 3.031478 5.911907 2.463298 3.883667 15 C 3.722509 3.744929 5.616382 3.047342 5.117629 16 C 1.748564 4.307450 7.180725 2.940308 4.346483 17 C 1.723515 6.460480 9.546721 4.989149 6.047020 18 C 2.551953 6.467137 8.779871 4.089713 5.504676 19 C 8.201902 11.706323 12.205320 8.007961 9.420021 20 C 3.994995 7.757922 9.460614 4.770865 6.255362 21 C 4.710430 8.865925 10.823321 6.087766 7.247061 22 C 6.085902 10.093542 11.610163 6.980215 8.178478 23 C 6.779821 10.349874 11.176467 6.795247 8.246622 24 C 6.314908 9.426573 9.864341 5.648490 7.392761 25 C 4.999500 8.102323 8.936451 4.509382 6.353226 26 C 5.314265 2.383811 3.642403 2.375009 3.045476 27 C 6.460153 3.632530 2.358171 2.659878 3.699204 28 C 7.632369 4.076352 1.365308 4.042474 4.710106 29 C 7.906357 3.623115 2.365173 4.967111 5.186932 30 C 7.005749 2.346507 3.622096 4.819378 4.741019 31 C 5.686976 1.366218 4.075824 3.707311 3.707634 32 H 8.086919 6.956258 6.944660 4.930841 3.140271 33 H 6.834282 3.391129 5.122987 4.342344 2.136351 34 H 4.095072 4.819925 5.735599 0.978465 3.349867 35 H 2.839796 2.341602 6.307336 3.373078 4.107918 36 H 2.451558 7.373056 10.624611 6.049404 6.966035 37 H 4.434587 8.888170 11.366722 6.583566 7.476656 38 H 6.775590 10.958837 12.659078 7.993790 9.017311 39 H 7.137271 9.852100 9.687702 5.841883 7.727305 40 H 4.951769 7.472631 7.925592 3.682178 5.860524 41 H 6.585836 4.525153 2.585241 2.260982 3.825807 42 H 8.938524 4.506008 2.610636 6.009430 6.153856 43 H 7.459805 2.556139 4.518254 5.789368 5.466441 44 H 4.179390 2.384944 6.227847 3.379085 2.077094 45 H 3.555838 3.905182 6.786603 2.713662 2.050900 46 H 4.217612 4.608460 5.467271 2.758823 5.312777 47 H 3.454701 4.306153 6.596909 4.023265 6.005281 48 H 4.616672 3.350067 4.925207 3.452372 5.292745 6 7 8 9 10 6 N 0.000000 7 N 2.258602 0.000000 8 N 4.647057 6.601609 0.000000 9 N 9.506457 11.620482 7.641552 0.000000 10 C 1.321578 1.362389 5.939315 10.338136 0.000000 11 C 2.207329 1.326968 5.806036 11.619767 2.101266 12 C 2.460489 3.621475 3.480564 10.205680 3.502935 13 C 3.377403 4.469878 3.018784 10.080147 4.374836 14 C 4.694062 5.949634 2.490317 10.074263 5.813198 15 C 5.883756 7.020046 3.197457 10.401692 6.927957 16 C 4.830595 6.522249 1.303895 8.902231 6.101180 17 C 6.179366 8.173612 2.309958 7.756482 7.496954 18 C 5.452175 7.552878 1.385038 6.862515 6.760339 19 C 8.573586 10.734816 6.501282 1.157643 9.482316 20 C 5.895929 8.111606 2.473274 5.389562 7.130371 21 C 6.788878 9.037857 3.743682 4.827707 7.985875 22 C 7.543307 9.799163 4.891619 3.505877 8.643575 23 C 7.512626 9.724381 5.106255 2.584682 8.528609 24 C 6.716107 8.869978 4.270150 3.503285 7.731538 25 C 5.863001 8.028309 2.888541 4.826497 6.996065 26 C 4.093193 4.424673 4.462937 11.393065 4.732870 27 C 4.479842 4.570305 5.194211 11.515057 4.885380 28 C 5.552246 5.140874 6.536701 12.811867 5.721114 29 C 6.238477 5.574719 7.234697 13.931568 6.375528 30 C 5.968527 5.451673 6.733868 13.841949 6.259455 31 C 4.963103 4.893353 5.420297 12.642401 5.484621 32 H 2.102191 2.155676 6.575719 10.113223 1.079688 33 H 3.235991 2.149201 6.274278 12.528381 3.156776 34 H 3.435093 5.185262 1.913383 8.197412 4.580849 35 H 5.111022 6.134384 3.322935 10.959059 6.169400 36 H 7.039385 9.058637 3.352962 7.713185 8.342768 37 H 7.115279 9.327387 4.082986 5.628182 8.333639 38 H 8.352856 10.600902 5.844785 3.495526 9.424498 39 H 6.996858 9.041751 4.906914 3.490895 7.903446 40 H 5.469088 7.517278 2.550477 5.634351 6.575933 41 H 4.292133 4.667427 4.927085 10.690013 4.721038 42 H 7.181609 6.299389 8.302004 14.920060 7.197065 43 H 6.755540 6.102385 7.503666 14.770418 7.011556 44 H 3.263296 3.965662 4.166330 11.124310 4.127158 45 H 2.531145 4.195781 2.892943 9.390648 3.763481 46 H 5.870357 7.134520 3.027826 9.687749 6.904354 47 H 6.769086 7.988271 3.491660 10.584501 7.872592 48 H 6.200551 7.000786 4.203339 11.366853 7.104165 11 12 13 14 15 11 C 0.000000 12 C 2.537855 0.000000 13 C 3.414835 1.562920 0.000000 14 C 4.820807 2.555383 1.577103 0.000000 15 C 5.929791 3.943746 2.591701 1.542428 0.000000 16 C 5.522877 3.024776 2.549774 1.512250 2.497303 17 C 7.332599 4.879567 4.861897 3.932284 4.689969 18 C 6.832359 4.503621 4.324151 3.689790 4.373086 19 C 10.652783 9.131547 9.001058 8.948239 9.305469 20 C 7.593837 5.506884 5.345571 4.956497 5.511098 21 C 8.587603 6.548385 6.590171 6.169728 6.801319 22 C 9.495436 7.639500 7.662484 7.370929 7.922159 23 C 9.521471 7.841607 7.702705 7.573075 7.976868 24 C 8.638057 7.000559 6.674635 6.630597 6.918385 25 C 7.635433 5.794910 5.416780 5.267267 5.605710 26 C 3.334862 2.540519 1.532781 2.558090 2.991819 27 C 3.783083 3.609551 2.544606 3.645714 3.681796 28 C 4.441742 4.751620 3.816002 4.787963 4.645320 29 C 4.737763 5.128055 4.371210 5.152335 5.057932 30 C 4.381687 4.439607 3.866261 4.447138 4.575081 31 C 3.681108 3.152025 2.577566 3.151176 3.564086 32 H 3.144075 4.488740 5.308506 6.729204 7.807597 33 H 1.078131 2.872456 3.601303 4.874769 5.904978 34 H 4.504525 2.715212 1.943251 2.471779 3.121160 35 H 4.894942 2.711562 2.170696 1.089806 2.148090 36 H 8.248718 5.831993 5.917180 4.964699 5.684495 37 H 8.809826 6.690428 6.877800 6.335071 7.074352 38 H 10.326961 8.492772 8.618142 8.296190 8.894505 39 H 8.898941 7.457084 7.014787 7.104013 7.259401 40 H 7.087133 5.312275 4.710210 4.652812 4.844797 41 H 4.091692 3.849308 2.739652 3.888366 3.870018 42 H 5.569219 6.175134 5.453197 6.200201 6.014182 43 H 5.015518 5.122682 4.715176 5.120802 5.270422 44 H 2.734457 1.088180 2.197854 2.806353 4.212446 45 H 3.310795 1.087352 2.178927 2.747288 4.219405 46 H 6.182652 4.302509 2.848307 2.186733 1.091109 47 H 6.859971 4.719643 3.532896 2.169124 1.091275 48 H 5.879415 4.241583 2.848680 2.182294 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443336 0.000000 18 C 2.238179 1.370624 0.000000 19 C 7.754084 6.612377 5.704890 0.000000 20 C 3.608257 2.537095 1.473026 4.231925 0.000000 21 C 4.734638 3.029713 2.506770 3.717965 1.405906 22 C 5.992917 4.407922 3.779958 2.452778 2.428655 23 C 6.343367 5.210334 4.277853 1.427044 2.804881 24 C 5.562423 4.950073 3.773913 2.451260 2.429677 25 C 4.178174 3.769660 2.495702 3.717460 1.405385 26 C 3.896911 6.297818 5.803561 10.343530 6.812568 27 C 4.889647 7.263329 6.570293 10.531839 7.381360 28 C 6.141833 8.555157 7.917504 11.850842 8.752152 29 C 6.614828 9.047493 8.594074 12.931279 9.580999 30 C 5.921770 8.299623 8.030313 12.789076 9.158520 31 C 4.586654 6.944642 6.689435 11.567895 7.844928 32 H 6.895828 8.104948 7.288734 9.345442 7.461613 33 H 5.785262 7.733868 7.357608 11.531759 8.260441 34 H 2.411043 4.172755 3.167431 7.138222 3.793355 35 H 2.115675 4.265987 4.337867 9.819119 5.712799 36 H 3.499244 1.078241 2.214266 6.608608 2.942059 37 H 4.841205 2.743934 2.733020 4.579834 2.164789 38 H 6.874893 5.065168 4.648610 2.680476 3.408146 39 H 6.201183 5.885930 4.640090 2.678062 3.409663 40 H 3.808561 4.046688 2.701611 4.585990 2.155651 41 H 4.898265 7.143692 6.275957 9.749575 6.898402 42 H 7.675561 10.110599 9.664566 13.936556 10.643316 43 H 6.575137 8.877387 8.746217 13.699224 9.950265 44 H 3.417666 5.213820 5.104688 10.032186 6.249620 45 H 2.623508 4.039613 3.682958 8.304873 4.648565 46 H 2.788111 4.816368 4.222155 8.628707 5.127122 47 H 2.699963 4.490779 4.416857 9.478977 5.612780 48 H 3.450758 5.722803 5.428521 10.286213 6.558782 21 22 23 24 25 21 C 0.000000 22 C 1.385790 0.000000 23 C 2.413719 1.404992 0.000000 24 C 2.794364 2.432407 1.403634 0.000000 25 C 2.418738 2.793272 2.412988 1.386983 0.000000 26 C 8.092136 9.134918 9.086160 7.973239 6.761183 27 C 8.718841 9.625175 9.374748 8.149007 7.065625 28 C 10.096122 10.999937 10.719645 9.468052 8.411150 29 C 10.894145 11.897058 11.738034 10.535680 9.397138 30 C 10.409325 11.514706 11.519021 10.409140 9.178340 31 C 9.067330 10.198492 10.268497 9.213889 7.949921 32 H 8.222483 8.725016 8.524036 7.788550 7.229029 33 H 9.288701 10.277282 10.351152 9.442999 8.362402 34 H 5.119226 6.023656 5.883991 4.778174 3.581167 35 H 6.813499 8.086620 8.420532 7.567202 6.190570 36 H 2.933731 4.254268 5.278533 5.293210 4.295975 37 H 1.082359 2.129292 3.388221 3.876552 3.405948 38 H 2.143386 1.082488 2.162582 3.414398 3.875747 39 H 3.877075 3.414601 2.161180 1.082713 2.145527 40 H 3.400398 3.874789 3.391627 2.137357 1.081534 41 H 8.249482 9.041271 8.662840 7.389205 6.407753 42 H 11.964718 12.955069 12.764319 11.539782 10.424634 43 H 11.159280 12.316745 12.400338 11.332140 10.067944 44 H 7.218045 8.388609 8.710622 7.933378 6.686636 45 H 5.584045 6.692079 6.999857 6.284158 5.091149 46 H 6.483178 7.476825 7.362637 6.208975 4.975712 47 H 6.807983 7.970804 8.134612 7.174417 5.859024 48 H 7.863727 8.972351 8.979398 7.870229 6.584662 26 27 28 29 30 26 C 0.000000 27 C 1.398985 0.000000 28 C 2.408829 1.383686 0.000000 29 C 2.838502 2.433803 1.383810 0.000000 30 C 2.451331 2.787394 2.374936 1.391917 0.000000 31 C 1.396289 2.375820 2.710582 2.395341 1.384701 32 H 5.709767 5.728965 6.537341 7.275406 7.261739 33 H 3.164492 3.710716 4.122510 4.112959 3.615298 34 H 3.207064 3.611372 4.991871 5.888006 5.651049 35 H 2.811478 4.096800 5.060855 5.135167 4.177672 36 H 7.350368 8.337778 9.625310 10.089179 9.298082 37 H 8.400171 9.169746 10.538661 11.227543 10.618532 38 H 10.111536 10.647589 12.026708 12.897239 12.469781 39 H 8.188990 8.179864 9.440096 10.595283 10.610545 40 H 5.943398 6.132157 7.450841 8.480613 8.351509 41 H 2.151816 1.080260 2.141297 3.402891 3.867395 42 H 3.920574 3.410133 2.151233 1.082210 2.162582 43 H 3.417020 3.869214 3.370483 2.160442 1.082283 44 H 2.789973 4.044489 4.992795 5.072492 4.138367 45 H 3.477293 4.496908 5.725342 6.173009 5.477546 46 H 3.326780 3.667809 4.706630 5.382481 5.152935 47 H 3.997867 4.744469 5.628513 5.917805 5.334404 48 H 2.650623 3.223956 3.926190 4.184717 3.749144 31 32 33 34 35 31 C 0.000000 32 H 6.525245 0.000000 33 H 3.100797 4.170129 0.000000 34 H 4.454359 5.232109 5.049600 0.000000 35 H 2.899814 7.154027 4.756705 3.465470 0.000000 36 H 7.943768 8.900804 8.657390 5.213881 5.204371 37 H 9.249166 8.624671 9.454965 5.638237 6.825771 38 H 11.135397 9.459973 11.117177 7.039617 8.948541 39 H 9.495499 7.887142 9.722688 5.073342 8.104374 40 H 7.184914 6.877570 7.770015 2.819856 5.660616 41 H 3.365820 5.428466 4.282928 3.171170 4.569785 42 H 3.387033 8.052729 4.881467 6.938938 6.141887 43 H 2.137643 8.031467 4.108715 6.574782 4.649645 44 H 2.885956 5.159366 2.708462 3.679076 2.516421 45 H 4.149481 4.611496 3.802883 2.594887 2.995350 46 H 4.201187 7.686166 6.301525 2.746714 3.064557 47 H 4.368362 8.752795 6.800145 3.926570 2.484606 48 H 2.971838 8.028245 5.691005 3.795927 2.476109 36 37 38 39 40 36 H 0.000000 37 H 2.316097 0.000000 38 H 4.708312 2.448009 0.000000 39 H 6.303917 4.959252 4.311288 0.000000 40 H 4.772348 4.304385 4.957271 2.462042 0.000000 41 H 8.218003 8.808377 10.083800 7.322093 5.433811 42 H 11.148901 12.306321 13.961652 11.555770 9.486567 43 H 9.829204 11.289026 13.243157 11.582803 9.278968 44 H 6.100082 7.222975 9.190943 8.447882 6.246011 45 H 4.938006 5.674028 7.500547 6.850776 4.779903 46 H 5.822242 6.912276 8.495964 6.435306 4.108200 47 H 5.376075 6.986001 8.892185 7.593811 5.214296 48 H 6.713741 8.138431 9.955116 8.136098 5.758368 41 42 43 44 45 41 H 0.000000 42 H 4.287658 0.000000 43 H 4.949354 2.515150 0.000000 44 H 4.522231 6.073279 4.620142 0.000000 45 H 4.567185 7.231446 6.137476 1.761874 0.000000 46 H 3.554730 6.324587 5.970374 4.801960 4.501096 47 H 4.950457 6.822504 5.890414 4.868576 4.855354 48 H 3.634209 5.075663 4.418748 4.379739 4.753470 46 47 48 46 H 0.000000 47 H 1.770029 0.000000 48 H 1.774012 1.765795 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): 0.2234680 0.0704012 0.0647944 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.5982784352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.43D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.047162 -0.003734 0.004466 Rot= 0.999999 -0.000027 -0.000709 0.001231 Ang= -0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 872. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82686218 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000428967 0.000885079 -0.000282799 2 9 -0.000550288 0.000059622 0.000444911 3 9 -0.001874277 0.000647354 0.000901607 4 8 -0.002567685 0.000278767 0.000708500 5 7 -0.000818751 -0.001779878 0.001251114 6 7 -0.000306201 -0.000963786 0.000409122 7 7 -0.001325332 -0.000606736 -0.000527010 8 7 -0.000306342 0.000876627 0.000549548 9 7 -0.001069315 0.000864961 -0.000932391 10 6 -0.001326899 0.000371538 -0.000931149 11 6 0.002193224 0.001897731 0.000315868 12 6 0.001531165 0.000096179 -0.000189676 13 6 0.000869597 -0.000145934 0.000305496 14 6 0.000838606 0.000146139 0.000185513 15 6 -0.000135550 -0.000289099 0.000300684 16 6 0.000386438 -0.000807918 -0.000625811 17 6 -0.000106805 -0.000139082 0.000008966 18 6 0.000463805 -0.000096571 -0.000316457 19 6 0.001668310 -0.001462093 0.001574702 20 6 0.000478813 -0.000107349 0.000119833 21 6 0.000463976 -0.000378394 -0.000921111 22 6 0.000375307 0.000003110 -0.001203896 23 6 0.000011129 0.000147229 0.000036519 24 6 -0.001190436 0.000427296 0.000833237 25 6 -0.000722909 0.000317730 0.000241051 26 6 0.000086532 -0.000030233 -0.000576182 27 6 -0.000030249 -0.000088057 0.000165723 28 6 0.001958858 -0.000634185 -0.001224274 29 6 0.000147835 -0.000075355 -0.000120549 30 6 -0.000001418 -0.000041659 0.000148148 31 6 0.000432417 0.000287684 -0.000013199 32 1 -0.000079041 -0.000044788 -0.000066737 33 1 0.000074601 0.000072098 -0.000443397 34 1 0.001270851 -0.000260799 -0.001033666 35 1 -0.000384816 0.000663417 -0.000217828 36 1 0.000109246 -0.000029043 -0.000060568 37 1 -0.000162301 0.000216342 -0.000070211 38 1 0.000405551 -0.000177009 0.000103524 39 1 0.000108888 -0.000033724 0.000347081 40 1 -0.000272114 0.000255997 -0.000148355 41 1 -0.000010759 0.000187529 0.000193401 42 1 0.000238471 -0.000117710 0.000087742 43 1 -0.000217882 0.000030692 0.000165872 44 1 -0.000329397 0.000299716 -0.000578338 45 1 0.000044753 -0.000355951 0.000867021 46 1 0.000146273 0.000194247 -0.000003386 47 1 -0.000149959 -0.000363022 0.000024440 48 1 0.000063047 -0.000198708 0.000197368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567685 RMS 0.000694576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350120 RMS 0.000479047 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-3.11D-04 R= 3.70D-01 Trust test= 3.70D-01 RLast= 2.49D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00360 0.00566 0.00697 Eigenvalues --- 0.00959 0.01089 0.01203 0.01377 0.01476 Eigenvalues --- 0.01593 0.01644 0.01711 0.01761 0.01826 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02146 0.02155 0.02157 0.02159 0.02187 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02431 Eigenvalues --- 0.02485 0.02513 0.02587 0.03990 0.04377 Eigenvalues --- 0.04759 0.05336 0.05383 0.05418 0.05611 Eigenvalues --- 0.05941 0.06501 0.07223 0.09696 0.12698 Eigenvalues --- 0.15440 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16371 0.16712 Eigenvalues --- 0.17719 0.18367 0.19953 0.21780 0.22025 Eigenvalues --- 0.22201 0.22569 0.23128 0.23544 0.23706 Eigenvalues --- 0.23814 0.24275 0.24650 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25880 0.26594 0.27474 0.28267 0.28450 Eigenvalues --- 0.29300 0.30491 0.32316 0.33553 0.34576 Eigenvalues --- 0.34659 0.34748 0.34790 0.34926 0.35161 Eigenvalues --- 0.35353 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36130 0.36178 Eigenvalues --- 0.36256 0.38237 0.41115 0.41438 0.41606 Eigenvalues --- 0.42187 0.42729 0.43290 0.45167 0.45932 Eigenvalues --- 0.46107 0.46409 0.46473 0.46836 0.46974 Eigenvalues --- 0.47888 0.48038 0.48194 0.48979 0.50288 Eigenvalues --- 0.50862 0.51420 0.53246 0.53620 0.58924 Eigenvalues --- 0.62077 0.64145 1.30740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.26436666D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35513 0.29698 0.41460 -0.06671 Iteration 1 RMS(Cart)= 0.05687348 RMS(Int)= 0.00029347 Iteration 2 RMS(Cart)= 0.00090585 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30431 0.00008 0.00324 -0.00135 0.00189 3.30620 R2 3.25697 0.00047 0.00106 0.00058 0.00164 3.25861 R3 2.58178 0.00068 0.00118 0.00017 0.00135 2.58313 R4 2.58006 -0.00217 -0.00570 0.00018 -0.00552 2.57454 R5 2.68438 -0.00114 -0.00421 0.00027 -0.00394 2.68043 R6 1.84903 -0.00103 -0.00355 0.00069 -0.00286 1.84617 R7 2.57248 -0.00089 0.00033 -0.00140 -0.00107 2.57141 R8 2.54422 0.00150 0.00232 0.00090 0.00322 2.54744 R9 2.75912 -0.00191 -0.00376 -0.00079 -0.00455 2.75457 R10 2.49742 0.00011 -0.00009 0.00005 -0.00004 2.49738 R11 2.57454 -0.00031 -0.00009 -0.00030 -0.00038 2.57416 R12 2.50761 -0.00232 -0.00215 -0.00163 -0.00378 2.50382 R13 2.46400 -0.00053 -0.00163 0.00034 -0.00129 2.46271 R14 2.61734 -0.00066 -0.00057 -0.00031 -0.00088 2.61646 R15 2.18763 -0.00166 -0.00069 -0.00033 -0.00101 2.18662 R16 2.04031 -0.00011 0.00014 -0.00039 -0.00025 2.04007 R17 2.03737 0.00030 0.00045 0.00010 0.00055 2.03793 R18 2.95349 -0.00075 0.00020 -0.00095 -0.00075 2.95274 R19 2.05636 0.00058 0.00034 0.00086 0.00120 2.05756 R20 2.05480 0.00092 0.00079 0.00045 0.00124 2.05604 R21 2.98029 -0.00102 -0.00220 0.00067 -0.00153 2.97876 R22 2.89654 -0.00009 0.00164 -0.00156 0.00009 2.89662 R23 2.91477 0.00020 -0.00036 0.00043 0.00007 2.91484 R24 2.85774 -0.00096 -0.00182 0.00006 -0.00176 2.85598 R25 2.05943 0.00073 0.00078 0.00037 0.00115 2.06059 R26 2.06190 -0.00001 -0.00016 -0.00006 -0.00022 2.06168 R27 2.06221 0.00032 0.00014 0.00041 0.00055 2.06276 R28 2.06189 -0.00025 0.00009 -0.00022 -0.00014 2.06175 R29 2.59010 0.00029 0.00021 0.00005 0.00027 2.59037 R30 2.03758 -0.00010 0.00003 -0.00020 -0.00017 2.03741 R31 2.78362 0.00002 -0.00004 0.00023 0.00019 2.78381 R32 2.69672 0.00105 0.00090 0.00088 0.00178 2.69850 R33 2.65678 -0.00089 -0.00065 -0.00071 -0.00136 2.65542 R34 2.65579 -0.00123 -0.00061 -0.00107 -0.00168 2.65412 R35 2.61876 0.00031 -0.00016 0.00044 0.00029 2.61905 R36 2.04536 0.00019 0.00038 0.00012 0.00050 2.04586 R37 2.65505 -0.00095 -0.00028 -0.00099 -0.00127 2.65378 R38 2.04561 0.00004 0.00025 -0.00007 0.00018 2.04579 R39 2.65248 -0.00074 -0.00046 -0.00065 -0.00111 2.65137 R40 2.62102 0.00044 -0.00018 0.00058 0.00040 2.62142 R41 2.04603 -0.00003 0.00023 -0.00016 0.00007 2.04610 R42 2.04380 0.00011 0.00014 0.00005 0.00018 2.04399 R43 2.64370 -0.00013 0.00011 -0.00033 -0.00023 2.64347 R44 2.63860 -0.00025 -0.00027 0.00000 -0.00027 2.63833 R45 2.61479 0.00016 0.00091 -0.00030 0.00061 2.61540 R46 2.04139 -0.00002 -0.00011 0.00017 0.00006 2.04145 R47 2.61502 -0.00005 0.00087 -0.00035 0.00052 2.61554 R48 2.63034 0.00050 -0.00034 0.00068 0.00034 2.63068 R49 2.04508 -0.00008 0.00011 -0.00016 -0.00004 2.04504 R50 2.61671 -0.00014 -0.00010 -0.00006 -0.00015 2.61655 R51 2.04522 0.00010 0.00013 0.00008 0.00021 2.04543 A1 1.56116 -0.00048 -0.00109 -0.00015 -0.00126 1.55990 A2 1.86308 0.00235 0.00423 0.00328 0.00750 1.87058 A3 1.90621 0.00027 -0.00213 0.00242 0.00030 1.90651 A4 2.11824 -0.00037 -0.00154 -0.00144 -0.00297 2.11527 A5 2.25873 0.00011 0.00367 -0.00100 0.00268 2.26141 A6 1.79726 -0.00114 0.00304 -0.00513 -0.00209 1.79517 A7 1.79344 -0.00029 0.00318 -0.00392 -0.00074 1.79270 A8 1.96612 0.00020 -0.00070 0.00119 0.00047 1.96659 A9 2.00002 0.00107 -0.00346 0.00578 0.00232 2.00234 A10 2.12709 -0.00054 0.00195 -0.00306 -0.00111 2.12598 A11 2.15604 -0.00052 0.00152 -0.00272 -0.00120 2.15484 A12 1.92784 0.00010 -0.00063 0.00084 0.00021 1.92805 A13 2.14999 0.00018 -0.00117 0.00132 0.00015 2.15015 A14 2.20519 -0.00027 0.00186 -0.00216 -0.00030 2.20489 A15 1.98632 0.00035 -0.00173 0.00186 0.00012 1.98645 A16 1.89040 -0.00005 0.00266 -0.00073 0.00194 1.89234 A17 1.85558 -0.00015 0.00035 -0.00188 -0.00153 1.85405 A18 1.93251 -0.00028 -0.00285 0.00037 -0.00249 1.93002 A19 1.90742 -0.00011 0.00133 -0.00110 0.00023 1.90765 A20 1.88782 0.00024 0.00047 0.00142 0.00189 1.88972 A21 1.91104 0.00057 0.00305 -0.00060 0.00245 1.91349 A22 1.92706 0.00007 -0.00569 0.00424 -0.00145 1.92561 A23 1.86755 -0.00046 0.00209 -0.00316 -0.00107 1.86648 A24 1.90134 -0.00111 -0.00136 0.00001 -0.00135 1.89999 A25 1.92507 0.00018 -0.00024 -0.00018 -0.00042 1.92465 A26 1.93168 0.00078 0.00221 -0.00032 0.00189 1.93357 A27 1.96100 0.00077 -0.00156 0.00152 -0.00002 1.96098 A28 1.94131 -0.00102 -0.00735 0.00307 -0.00427 1.93704 A29 1.87724 -0.00003 0.00313 -0.00206 0.00106 1.87830 A30 1.91416 0.00014 0.00114 -0.00141 -0.00023 1.91393 A31 1.88766 0.00006 0.00340 -0.00003 0.00337 1.89103 A32 1.87952 0.00008 0.00167 -0.00131 0.00036 1.87988 A33 1.93921 -0.00037 -0.00198 -0.00030 -0.00228 1.93693 A34 1.91473 0.00032 0.00150 0.00083 0.00232 1.91705 A35 1.93305 0.00019 0.00020 -0.00002 0.00017 1.93322 A36 1.89190 0.00000 0.00057 -0.00016 0.00041 1.89231 A37 1.89837 -0.00004 -0.00074 -0.00050 -0.00124 1.89713 A38 1.88528 -0.00011 0.00051 0.00015 0.00067 1.88595 A39 1.97866 0.00035 0.00084 -0.00028 0.00058 1.97924 A40 2.13669 -0.00024 -0.00174 0.00034 -0.00136 2.13533 A41 2.16708 -0.00009 0.00128 -0.00012 0.00121 2.16829 A42 1.93057 0.00013 -0.00039 0.00073 0.00034 1.93091 A43 2.10020 0.00001 0.00135 -0.00041 0.00094 2.10114 A44 2.25220 -0.00014 -0.00097 -0.00028 -0.00125 2.25095 A45 1.98815 -0.00020 0.00138 -0.00148 -0.00010 1.98805 A46 2.09121 -0.00026 -0.00129 0.00059 -0.00071 2.09051 A47 2.20371 0.00046 -0.00008 0.00087 0.00080 2.20451 A48 2.11306 0.00048 0.00073 0.00052 0.00125 2.11431 A49 2.09815 -0.00009 -0.00074 0.00043 -0.00031 2.09784 A50 2.07197 -0.00039 0.00001 -0.00096 -0.00094 2.07103 A51 2.11020 0.00023 -0.00009 0.00055 0.00047 2.11067 A52 2.10068 -0.00029 -0.00046 -0.00070 -0.00116 2.09952 A53 2.07223 0.00007 0.00053 0.00014 0.00067 2.07290 A54 2.08983 0.00049 0.00068 0.00075 0.00143 2.09127 A55 2.09509 0.00021 0.00085 0.00062 0.00147 2.09656 A56 2.09823 -0.00071 -0.00153 -0.00137 -0.00290 2.09533 A57 2.09459 0.00039 0.00026 0.00065 0.00091 2.09550 A58 2.09410 0.00063 0.00100 0.00095 0.00194 2.09605 A59 2.09449 -0.00102 -0.00126 -0.00159 -0.00285 2.09164 A60 2.08900 0.00071 0.00105 0.00112 0.00216 2.09117 A61 2.09763 -0.00072 -0.00142 -0.00135 -0.00277 2.09486 A62 2.09655 0.00001 0.00038 0.00023 0.00061 2.09716 A63 2.11084 -0.00002 -0.00041 0.00013 -0.00028 2.11056 A64 2.08758 -0.00038 -0.00112 -0.00061 -0.00172 2.08586 A65 2.08472 0.00040 0.00153 0.00048 0.00201 2.08673 A66 2.10090 0.00013 0.00102 -0.00152 -0.00050 2.10039 A67 2.15053 -0.00056 -0.00121 0.00062 -0.00058 2.14995 A68 2.03175 0.00043 0.00017 0.00088 0.00105 2.03280 A69 2.09289 -0.00012 0.00077 -0.00053 0.00024 2.09313 A70 2.09246 -0.00011 -0.00123 0.00000 -0.00123 2.09123 A71 2.09782 0.00024 0.00047 0.00052 0.00099 2.09882 A72 2.06204 0.00032 0.00187 -0.00011 0.00176 2.06380 A73 2.07184 -0.00016 0.00015 -0.00029 -0.00014 2.07170 A74 2.14930 -0.00016 -0.00202 0.00040 -0.00162 2.14769 A75 2.05345 0.00010 0.00147 -0.00019 0.00128 2.05473 A76 2.11149 -0.00032 -0.00254 -0.00003 -0.00257 2.10892 A77 2.11825 0.00022 0.00107 0.00022 0.00129 2.11954 A78 2.08110 -0.00004 -0.00036 0.00014 -0.00022 2.08088 A79 2.11456 0.00028 0.00130 0.00027 0.00157 2.11613 A80 2.08753 -0.00024 -0.00094 -0.00041 -0.00135 2.08618 A81 2.08195 -0.00011 0.00014 0.00036 0.00050 2.08245 A82 2.04335 0.00032 -0.00011 0.00034 0.00024 2.04359 A83 2.15788 -0.00020 -0.00003 -0.00071 -0.00074 2.15714 A84 3.14298 -0.00011 -0.00178 0.00234 0.00056 3.14354 A85 3.14577 -0.00025 -0.00303 -0.00186 -0.00490 3.14087 D1 0.00649 -0.00033 -0.00446 -0.00320 -0.00766 -0.00117 D2 3.10789 0.00011 0.01091 -0.00478 0.00615 3.11404 D3 0.00281 0.00024 0.00242 0.00296 0.00538 0.00819 D4 -3.11852 0.00011 0.00295 0.00119 0.00414 -3.11439 D5 1.34339 -0.00024 -0.02609 0.00404 -0.02205 1.32134 D6 -0.74998 0.00072 -0.02279 0.00177 -0.02102 -0.77100 D7 -2.85338 0.00003 -0.02346 0.00165 -0.02182 -2.87520 D8 -0.00451 0.00006 0.00099 0.00042 0.00142 -0.00310 D9 3.14042 0.00008 -0.00298 0.00270 -0.00030 3.14012 D10 0.00331 0.00001 0.00001 -0.00053 -0.00053 0.00277 D11 -3.11991 -0.00016 -0.00431 -0.00043 -0.00475 -3.12466 D12 3.14120 -0.00000 0.00441 -0.00305 0.00136 -3.14062 D13 0.01799 -0.00017 0.00009 -0.00295 -0.00286 0.01513 D14 -1.62308 -0.00002 -0.01280 0.00665 -0.00615 -1.62923 D15 2.50281 0.00013 -0.00990 0.00544 -0.00447 2.49834 D16 0.47749 -0.00005 -0.01193 0.00511 -0.00683 0.47066 D17 1.52260 -0.00000 -0.01767 0.00942 -0.00824 1.51436 D18 -0.63470 0.00015 -0.01477 0.00821 -0.00656 -0.64126 D19 -2.66002 -0.00003 -0.01681 0.00788 -0.00892 -2.66894 D20 0.00440 -0.00012 -0.00171 -0.00017 -0.00188 0.00252 D21 3.13656 0.00003 -0.00034 0.00072 0.00037 3.13693 D22 -0.00252 0.00012 0.00173 -0.00015 0.00158 -0.00094 D23 -3.13450 -0.00003 0.00033 -0.00105 -0.00072 -3.13521 D24 -0.00057 -0.00008 -0.00098 0.00041 -0.00057 -0.00114 D25 3.12192 0.00011 0.00349 0.00035 0.00382 3.12574 D26 -0.01396 0.00032 0.00523 0.00251 0.00774 -0.00622 D27 -3.11455 -0.00012 -0.01043 0.00411 -0.00630 -3.12085 D28 0.01641 -0.00014 -0.00334 -0.00018 -0.00351 0.01290 D29 -3.14016 -0.00015 -0.00278 -0.00135 -0.00413 3.13890 D30 0.96184 -0.00003 0.00564 -0.01545 -0.00982 0.95203 D31 3.07089 -0.00027 -0.00031 -0.01063 -0.01093 3.05996 D32 -1.08884 0.00009 0.00139 -0.01113 -0.00973 -1.09858 D33 3.09610 -0.00005 0.00571 -0.01478 -0.00908 3.08703 D34 -1.07803 -0.00029 -0.00024 -0.00995 -0.01019 -1.08823 D35 1.04541 0.00007 0.00146 -0.01045 -0.00899 1.03642 D36 -1.10931 0.00002 0.00538 -0.01349 -0.00812 -1.11743 D37 0.99974 -0.00023 -0.00057 -0.00867 -0.00924 0.99050 D38 3.12319 0.00013 0.00113 -0.00917 -0.00804 3.11515 D39 -1.13813 0.00068 0.03752 0.00813 0.04565 -1.09248 D40 1.01538 0.00066 0.03247 0.00970 0.04215 1.05753 D41 3.06959 0.00017 0.03223 0.00860 0.04083 3.11042 D42 3.04586 0.00063 0.03810 0.00626 0.04438 3.09024 D43 -1.08382 0.00062 0.03306 0.00783 0.04088 -1.04294 D44 0.97040 0.00012 0.03281 0.00673 0.03955 1.00995 D45 0.92644 0.00064 0.03789 0.00668 0.04459 0.97102 D46 3.07995 0.00062 0.03285 0.00825 0.04109 3.12104 D47 -1.14903 0.00012 0.03261 0.00715 0.03976 -1.10926 D48 -0.01123 -0.00015 -0.00802 0.01374 0.00572 -0.00551 D49 3.13534 -0.00003 -0.00765 0.01861 0.01096 -3.13689 D50 2.06614 0.00036 -0.00324 0.01104 0.00780 2.07394 D51 -1.07048 0.00048 -0.00288 0.01592 0.01304 -1.05744 D52 -2.11168 -0.00040 -0.00367 0.01072 0.00706 -2.10462 D53 1.03488 -0.00028 -0.00330 0.01560 0.01230 1.04718 D54 1.04969 -0.00048 -0.01018 -0.00092 -0.01109 1.03860 D55 3.14135 -0.00050 -0.00975 -0.00077 -0.01052 3.13084 D56 -1.06226 -0.00032 -0.00804 -0.00007 -0.00811 -1.07036 D57 -1.11893 0.00019 -0.00044 -0.00494 -0.00539 -1.12432 D58 0.97273 0.00017 -0.00001 -0.00479 -0.00481 0.96792 D59 3.05230 0.00035 0.00169 -0.00409 -0.00240 3.04990 D60 3.11903 -0.00002 -0.00504 -0.00257 -0.00761 3.11142 D61 -1.07249 -0.00004 -0.00461 -0.00243 -0.00703 -1.07952 D62 1.00709 0.00015 -0.00290 -0.00172 -0.00462 1.00246 D63 2.35560 -0.00047 0.00121 -0.00954 -0.00832 2.34728 D64 -0.83059 0.00002 0.01826 -0.01129 0.00698 -0.82361 D65 -1.74755 -0.00010 -0.00508 -0.00643 -0.01151 -1.75906 D66 1.34945 0.00039 0.01197 -0.00818 0.00379 1.35324 D67 0.30277 0.00009 0.00057 -0.00798 -0.00741 0.29535 D68 -2.88342 0.00058 0.01762 -0.00974 0.00789 -2.87553 D69 -0.01114 -0.00011 -0.00011 -0.00223 -0.00235 -0.01349 D70 -3.13662 -0.00009 -0.00070 -0.00097 -0.00166 -3.13828 D71 3.10794 0.00003 -0.00066 -0.00027 -0.00093 3.10701 D72 -0.01754 0.00004 -0.00124 0.00099 -0.00025 -0.01779 D73 2.86557 0.00008 -0.00687 0.00477 -0.00210 2.86347 D74 -0.27846 0.00008 -0.00703 0.00455 -0.00247 -0.28094 D75 -0.29300 0.00007 -0.00623 0.00342 -0.00281 -0.29582 D76 2.84615 0.00006 -0.00639 0.00320 -0.00319 2.84296 D77 3.13008 -0.00001 -0.00144 0.00029 -0.00115 3.12893 D78 -0.02446 -0.00006 -0.00274 -0.00058 -0.00332 -0.02778 D79 -0.00911 -0.00000 -0.00128 0.00050 -0.00079 -0.00989 D80 3.11954 -0.00006 -0.00259 -0.00037 -0.00295 3.11658 D81 -3.13251 0.00002 0.00136 0.00006 0.00142 -3.13109 D82 -0.00065 0.00006 0.00219 0.00022 0.00241 0.00176 D83 0.00669 0.00002 0.00121 -0.00015 0.00106 0.00776 D84 3.13856 0.00005 0.00204 0.00001 0.00205 3.14061 D85 0.00614 -0.00002 0.00025 -0.00058 -0.00033 0.00581 D86 3.13967 -0.00003 -0.00019 -0.00068 -0.00088 3.13880 D87 -3.12271 0.00004 0.00154 0.00028 0.00182 -3.12089 D88 0.01083 0.00002 0.00110 0.00018 0.00127 0.01210 D89 3.13837 0.00003 0.00111 -0.00002 0.00109 3.13945 D90 -0.00064 0.00003 0.00088 0.00032 0.00120 0.00056 D91 0.00485 0.00003 0.00154 0.00007 0.00161 0.00646 D92 -3.13416 0.00004 0.00131 0.00041 0.00172 -3.13243 D93 -3.14074 -0.00001 -0.00118 0.00037 -0.00081 -3.14155 D94 0.00522 -0.00005 -0.00158 -0.00021 -0.00179 0.00344 D95 -0.00173 -0.00002 -0.00095 0.00002 -0.00093 -0.00266 D96 -3.13895 -0.00005 -0.00135 -0.00055 -0.00190 -3.14086 D97 -0.00137 -0.00000 -0.00010 -0.00011 -0.00021 -0.00158 D98 -3.13325 -0.00003 -0.00092 -0.00027 -0.00118 -3.13443 D99 3.13586 0.00003 0.00029 0.00046 0.00075 3.13661 D100 0.00398 -0.00000 -0.00053 0.00031 -0.00022 0.00376 D101 -3.13424 0.00003 0.00003 0.00171 0.00174 -3.13250 D102 0.01307 -0.00003 -0.00234 0.00200 -0.00034 0.01273 D103 0.00271 -0.00008 -0.00031 -0.00285 -0.00316 -0.00046 D104 -3.13317 -0.00014 -0.00269 -0.00256 -0.00524 -3.13841 D105 -0.00352 -0.00011 -0.00271 0.00035 -0.00237 -0.00589 D106 3.13606 -0.00003 -0.00065 -0.00177 -0.00242 3.13363 D107 -3.14032 -0.00000 -0.00237 0.00505 0.00269 -3.13763 D108 -0.00074 0.00009 -0.00030 0.00293 0.00263 0.00189 D109 3.13862 0.00005 0.00058 0.00125 0.00183 3.14045 D110 -0.00316 0.00004 0.00100 0.00090 0.00190 -0.00126 D111 -0.00871 0.00010 0.00296 0.00095 0.00391 -0.00480 D112 3.13270 0.00009 0.00337 0.00061 0.00398 3.13668 D113 -3.14037 0.00000 -0.00059 0.00084 0.00024 -3.14013 D114 0.00200 -0.00002 -0.00042 -0.00052 -0.00095 0.00105 D115 0.00141 0.00001 -0.00101 0.00118 0.00017 0.00158 D116 -3.13941 -0.00001 -0.00084 -0.00018 -0.00102 -3.14042 D117 0.00063 -0.00001 0.00037 -0.00116 -0.00080 -0.00017 D118 -3.14095 0.00000 0.00098 -0.00172 -0.00074 3.14150 D119 3.14144 0.00001 0.00020 0.00020 0.00040 -3.14135 D120 -0.00014 0.00003 0.00081 -0.00035 0.00045 0.00031 D121 3.13868 0.00005 0.00230 -0.00301 -0.00071 3.13797 D122 -0.00094 -0.00004 0.00028 -0.00093 -0.00065 -0.00159 D123 -0.00293 0.00003 0.00170 -0.00246 -0.00076 -0.00369 D124 3.14064 -0.00005 -0.00032 -0.00039 -0.00071 3.13993 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.215178 0.001800 NO RMS Displacement 0.057030 0.001200 NO Predicted change in Energy=-1.663808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950175 8.015068 6.737299 2 9 0 -1.984727 10.827845 2.742777 3 9 0 2.413753 9.288768 -0.066017 4 8 0 1.114152 8.446652 4.480788 5 7 0 1.109977 11.285267 5.066951 6 7 0 2.116802 11.098734 5.963105 7 7 0 2.636660 12.771103 4.534482 8 7 0 -0.479025 7.371104 6.515334 9 7 0 3.736941 4.087237 11.978765 10 6 0 3.004582 12.008468 5.601522 11 6 0 1.441774 12.287262 4.228410 12 6 0 -0.096492 10.468148 5.105907 13 6 0 -0.039278 9.213836 4.175908 14 6 0 -1.342448 8.355188 4.397651 15 6 0 -1.403823 7.129864 3.462764 16 6 0 -1.455012 7.903794 5.835588 17 6 0 -2.165308 7.291537 8.091543 18 6 0 -0.852683 7.022658 7.802193 19 6 0 2.962111 4.584497 11.277860 20 6 0 0.130928 6.403443 8.707282 21 6 0 -0.095464 6.339983 10.092659 22 6 0 0.826029 5.743130 10.938502 23 6 0 2.007900 5.198333 10.410778 24 6 0 2.250198 5.261555 9.030259 25 6 0 1.319307 5.859226 8.193279 26 6 0 0.085419 9.644633 2.710158 27 6 0 1.202216 9.269551 1.955900 28 6 0 1.311157 9.672356 0.636294 29 6 0 0.353784 10.444134 0.001088 30 6 0 -0.763672 10.826146 0.738168 31 6 0 -0.872017 10.424583 2.058842 32 1 0 3.940624 12.129889 6.125473 33 1 0 0.795950 12.633177 3.437049 34 1 0 0.931802 7.970185 5.313950 35 1 0 -2.199361 8.994291 4.182584 36 1 0 -2.713770 7.094674 8.998652 37 1 0 -0.991647 6.771707 10.519903 38 1 0 0.639527 5.703798 12.004176 39 1 0 3.160125 4.841861 8.620092 40 1 0 1.507186 5.899772 7.128862 41 1 0 1.975083 8.663268 2.405479 42 1 0 0.475147 10.738000 -1.033340 43 1 0 -1.546994 11.429761 0.298131 44 1 0 -0.946772 11.097439 4.847969 45 1 0 -0.211857 10.145269 6.138480 46 1 0 -0.546322 6.474256 3.621320 47 1 0 -2.314293 6.560233 3.657920 48 1 0 -1.417351 7.441328 2.417221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.979961 0.000000 3 F 8.756663 5.441021 0.000000 4 O 4.668711 4.277128 4.803286 0.000000 5 N 5.474404 3.897206 5.659788 2.898507 0.000000 6 N 5.981858 5.221727 6.301942 3.199392 1.360729 7 N 7.660613 5.323878 5.774161 4.584953 2.195903 8 N 2.563306 5.333703 7.440416 2.798999 4.465805 9 N 9.360467 12.785804 13.186491 9.061081 10.319195 10 C 7.259226 5.870222 6.314020 4.185248 2.097216 11 C 6.620829 4.009728 5.327082 3.862812 1.348048 12 C 4.101530 3.046178 5.868651 2.437802 1.457658 13 C 4.058459 2.905798 4.900704 1.418424 2.530923 14 C 2.859094 3.043873 5.908041 2.459708 3.879138 15 C 3.727918 3.811941 5.629125 3.018362 5.114683 16 C 1.749565 4.289074 7.191275 2.954790 4.313274 17 C 1.724381 6.414623 9.565695 5.012654 5.985444 18 C 2.553106 6.431071 8.815531 4.114357 5.431706 19 C 8.206134 11.674684 12.292860 8.033142 9.322345 20 C 3.996419 7.721831 9.513526 4.796320 6.167882 21 C 4.713144 8.816519 10.871532 6.115089 7.153088 22 C 6.088639 10.046123 11.670127 7.006719 8.079049 23 C 6.783137 10.316527 11.254316 6.820201 8.149450 24 C 6.315329 9.404819 9.949243 5.668609 7.300208 25 C 4.999600 8.081571 9.009747 4.529840 6.265754 26 C 5.299828 2.384651 3.640732 2.372463 3.048913 27 C 6.455838 3.633739 2.357190 2.657062 3.708133 28 C 7.624160 4.078637 1.362387 4.039962 4.719393 29 C 7.886257 3.623910 2.362804 4.963447 5.190597 30 C 6.976570 2.347219 3.620258 4.816162 4.739167 31 C 5.657956 1.366935 4.074480 3.704444 3.703754 32 H 8.049173 6.946059 6.981250 4.925460 3.137900 33 H 6.800884 3.387241 5.106254 4.326388 2.138235 34 H 4.134934 4.825277 5.734011 0.976950 3.329043 35 H 2.837106 2.341161 6.278388 3.371677 4.120970 36 H 2.452902 7.321479 10.643015 6.073872 6.902202 37 H 4.437327 8.827353 11.401494 6.611410 7.384020 38 H 6.779965 10.904865 12.715717 8.021838 8.916233 39 H 7.137921 9.840953 9.786754 5.857846 7.638417 40 H 4.949329 7.464389 8.004589 3.695046 5.780381 41 H 6.591130 4.525402 2.586885 2.257218 3.834935 42 H 8.917961 4.507562 2.606565 6.005349 6.157602 43 H 7.422394 2.555426 4.517075 5.785781 5.460953 44 H 4.133304 2.362597 6.221870 3.377707 2.076884 45 H 3.520614 3.890987 6.791407 2.718739 2.048174 46 H 4.226338 4.668467 5.502725 2.717758 5.289519 47 H 3.464602 4.377056 6.608103 3.998741 6.003078 48 H 4.619719 3.449116 4.925126 3.417235 5.308891 6 7 8 9 10 6 N 0.000000 7 N 2.260096 0.000000 8 N 4.575860 6.541502 0.000000 9 N 9.379452 11.490758 7.642463 0.000000 10 C 1.321557 1.362187 5.871602 10.195661 0.000000 11 C 2.208490 1.324966 5.752225 11.514174 2.098935 12 C 2.455829 3.619426 3.424105 10.131507 3.497839 13 C 3.375736 4.465800 3.010308 10.071070 4.371205 14 C 4.684453 5.945782 2.489679 10.074170 5.804518 15 C 5.865018 7.021230 3.198693 10.402275 6.914413 16 C 4.793929 6.490405 1.303212 8.902871 6.065568 17 C 6.112402 8.107849 2.309613 7.759805 7.428150 18 C 5.367912 7.476501 1.384573 6.864772 6.676807 19 C 8.449642 10.611295 6.502942 1.157108 9.345478 20 C 5.789643 8.014865 2.472458 5.391729 7.022816 21 C 6.677802 8.928445 3.742671 4.829036 7.868438 22 C 7.423150 9.678960 4.890591 3.506785 8.513748 23 C 7.389749 9.605886 5.106879 2.585092 8.396444 24 C 6.595293 8.760975 4.268923 3.504728 7.605667 25 C 5.749967 7.930716 2.887087 4.828541 6.882626 26 C 4.101535 4.428521 4.468433 11.407250 4.740170 27 C 4.498896 4.579037 5.217194 11.564560 4.903136 28 C 5.573018 5.153160 6.562288 12.873602 5.742699 29 C 6.251590 5.583723 7.250689 13.975716 6.390518 30 C 5.972554 5.455008 6.737506 13.857108 6.264968 31 C 4.962941 4.893441 5.416502 12.641572 5.485188 32 H 2.101421 2.154700 6.506252 9.949210 1.079556 33 H 3.237302 2.147462 6.228226 12.435571 3.154878 34 H 3.407851 5.153924 1.947474 8.207670 4.548280 35 H 5.121347 6.146157 3.322050 10.958983 6.178970 36 H 6.970040 8.987645 3.352218 7.716050 8.269547 37 H 7.010708 9.218603 4.081499 5.629761 8.220948 38 H 8.232995 10.475288 5.844523 3.493979 9.291734 39 H 6.877249 8.935273 4.906169 3.490395 7.777931 40 H 5.362818 7.431131 2.546815 5.637257 6.472336 41 H 4.313732 4.673826 4.958149 10.756023 4.739718 42 H 7.195513 6.309223 8.320392 14.972870 7.213427 43 H 6.754622 6.103182 7.501124 14.773959 7.012682 44 H 3.260217 3.967418 4.109071 11.042118 4.124441 45 H 2.522400 4.193073 2.812363 9.295251 3.755704 46 H 5.827691 7.114459 3.030542 9.689742 6.867141 47 H 6.748812 7.990945 3.491495 10.581570 7.858199 48 H 6.200012 7.023126 4.204750 11.368368 7.109996 11 12 13 14 15 11 C 0.000000 12 C 2.538787 0.000000 13 C 3.412069 1.562521 0.000000 14 C 4.820968 2.553161 1.576292 0.000000 15 C 5.939898 3.943752 2.591042 1.542466 0.000000 16 C 5.494468 2.992311 2.544612 1.511321 2.496374 17 C 7.272696 4.825441 4.852570 3.931068 4.693783 18 C 6.764060 4.439954 4.314260 3.688688 4.375603 19 C 10.551718 9.058996 8.993155 8.949001 9.306772 20 C 7.509856 5.435390 5.334851 4.955106 5.512543 21 C 8.492505 6.473751 6.578004 6.168398 6.803766 22 C 9.393090 7.562804 7.650310 7.369387 7.923505 23 C 9.423115 7.767952 7.693427 7.572864 7.977818 24 C 8.548208 6.929366 6.665355 6.628630 6.916607 25 C 7.553465 5.725253 5.407258 5.265127 5.604260 26 C 3.335907 2.539858 1.532827 2.559122 3.018000 27 C 3.785269 3.611899 2.544178 3.643284 3.693283 28 C 4.445007 4.753125 3.816121 4.787939 4.671650 29 C 4.738258 5.124695 4.370040 5.154674 5.104583 30 C 4.379571 4.432881 3.865533 4.453361 4.636347 31 C 3.678345 3.144509 2.577078 3.158121 3.620634 32 H 3.141316 4.483213 5.305072 6.718971 7.788028 33 H 1.078424 2.875567 3.596583 4.878185 5.926729 34 H 4.480583 2.709334 1.945458 2.481944 3.096478 35 H 4.909544 2.728890 2.171222 1.090416 2.151072 36 H 8.184542 5.777884 5.907844 4.963732 5.688871 37 H 8.713540 6.616369 6.864203 6.333439 7.078233 38 H 10.219987 8.415870 8.605982 8.295620 8.897453 39 H 8.813262 7.389869 7.007219 7.102510 7.256902 40 H 7.015477 5.247303 4.700479 4.648547 4.840183 41 H 4.091556 3.852444 2.737735 3.881968 3.858262 42 H 5.569613 6.171705 5.451970 6.202992 6.063343 43 H 5.011501 5.113058 4.713882 5.128440 5.340834 44 H 2.739468 1.088814 2.196172 2.807006 4.227215 45 H 3.312249 1.088011 2.179229 2.741005 4.203916 46 H 6.173502 4.284568 2.840768 2.185043 1.090995 47 H 6.872580 4.720923 3.533499 2.171071 1.091568 48 H 5.910844 4.258561 2.851991 2.182397 1.091033 16 17 18 19 20 16 C 0.000000 17 C 2.443095 0.000000 18 C 2.237574 1.370767 0.000000 19 C 7.755451 6.615973 5.707673 0.000000 20 C 3.607338 2.537823 1.473128 4.234622 0.000000 21 C 4.734610 3.032189 2.507122 3.719569 1.405186 22 C 5.992608 4.410310 3.780436 2.453658 2.428480 23 C 6.343788 5.213062 4.279697 1.427986 2.806637 24 C 5.560210 4.949617 3.773261 2.452945 2.428894 25 C 4.175621 3.768872 2.494806 3.719997 1.404498 26 C 3.895094 6.289844 5.803758 10.357888 6.817103 27 C 4.896746 7.273161 6.591682 10.580449 7.412381 28 C 6.149159 8.563577 7.940605 11.910285 8.787468 29 C 6.615622 9.041026 8.603447 12.973215 9.600764 30 C 5.916230 8.278295 8.023397 12.803310 9.157915 31 C 4.577998 6.919687 6.675294 11.567084 7.834362 32 H 6.859795 8.034767 7.202151 9.188989 7.346544 33 H 5.760805 7.678963 7.297287 11.443418 8.187014 34 H 2.444053 4.215172 3.205237 7.152151 3.822406 35 H 2.115576 4.263859 4.336179 9.819879 5.711010 36 H 3.499160 1.078152 2.213672 6.611460 2.941939 37 H 4.841398 2.746750 2.732807 4.581549 2.163652 38 H 6.875940 5.069192 4.650026 2.678575 3.408472 39 H 6.199063 5.885619 4.639769 2.677532 3.409131 40 H 3.803061 4.043633 2.698745 4.589220 2.153876 41 H 4.909989 7.166297 6.309706 9.814772 6.944094 42 H 7.677266 10.105128 9.676443 13.986288 10.667080 43 H 6.565389 8.845591 8.730153 13.701975 9.939473 44 H 3.381282 5.146892 5.033899 9.951949 6.171657 45 H 2.580967 3.971677 3.595734 8.210328 4.551649 46 H 2.787881 4.824102 4.227802 8.631507 5.131345 47 H 2.699214 4.496000 4.418726 9.476680 5.612464 48 H 3.449714 5.725366 5.430660 10.288445 6.560431 21 22 23 24 25 21 C 0.000000 22 C 1.385941 0.000000 23 C 2.414270 1.404320 0.000000 24 C 2.791743 2.429313 1.403046 0.000000 25 C 2.416681 2.791603 2.414175 1.387194 0.000000 26 C 8.090411 9.136513 9.097531 7.990076 6.776164 27 C 8.744895 9.657344 9.418541 8.198101 7.109776 28 C 10.124531 11.036741 10.772320 9.528673 8.464517 29 C 10.903471 11.914255 11.773537 10.582128 9.437458 30 C 10.396089 11.506998 11.528802 10.431053 9.197161 31 C 9.045950 10.180752 10.264621 9.219856 7.954602 32 H 8.096393 8.582344 8.375305 7.646524 7.104107 33 H 9.203046 10.185551 10.265409 9.366944 8.293493 34 H 5.152562 6.050334 5.900746 4.783910 3.591217 35 H 6.811808 8.084891 8.420258 7.565174 6.188322 36 H 2.936314 4.256744 5.280566 5.291720 4.294259 37 H 1.082621 2.130057 3.388908 3.874166 3.403867 38 H 2.144491 1.082586 2.160290 3.410868 3.874170 39 H 3.874491 3.411057 2.158993 1.082750 2.146116 40 H 3.397994 3.873225 3.393186 2.138855 1.081632 41 H 8.293223 9.091755 8.723054 7.452185 6.464621 42 H 11.977312 12.976781 12.806447 11.593890 10.471177 43 H 11.133084 12.295792 12.398935 11.345285 10.078685 44 H 7.131963 8.300967 8.629855 7.859371 6.615519 45 H 5.489015 6.595168 6.903045 6.186660 4.993678 46 H 6.488416 7.480578 7.365377 6.208687 4.976108 47 H 6.810109 7.970957 8.132479 7.168206 5.853541 48 H 7.865920 8.973788 8.981110 7.869854 6.584466 26 27 28 29 30 26 C 0.000000 27 C 1.398866 0.000000 28 C 2.409173 1.384009 0.000000 29 C 2.837302 2.433263 1.384085 0.000000 30 C 2.450647 2.787574 2.376242 1.392094 0.000000 31 C 1.396144 2.376370 2.712147 2.395271 1.384620 32 H 5.718695 5.750282 6.563890 7.294880 7.270020 33 H 3.156678 3.697679 4.108057 4.097956 3.603018 34 H 3.209342 3.610814 4.992170 5.889060 5.654107 35 H 2.794853 4.074876 5.035840 5.109355 4.157030 36 H 7.340498 8.346579 9.631901 10.078935 9.271589 37 H 8.390822 9.186643 10.554734 11.222405 10.591166 38 H 10.110192 10.677034 12.059406 12.908391 12.455133 39 H 8.212658 8.237069 9.512802 10.655902 10.645777 40 H 5.964088 6.181258 7.511607 8.531513 8.382536 41 H 2.150985 1.080289 2.142211 3.403114 3.867653 42 H 3.919326 3.408890 2.149928 1.082187 2.163489 43 H 3.416040 3.869478 3.372218 2.161632 1.082394 44 H 2.783217 4.040220 4.986713 5.060682 4.122813 45 H 3.477413 4.501161 5.728636 6.170644 5.470965 46 H 3.358661 3.693871 4.752731 5.447587 5.224821 47 H 4.021243 4.754273 5.653266 5.964540 5.396980 48 H 2.683036 3.227592 3.948917 4.241634 3.834515 31 32 33 34 35 31 C 0.000000 32 H 6.527409 0.000000 33 H 3.091837 4.167720 0.000000 34 H 4.457977 5.197568 5.028390 0.000000 35 H 2.884070 7.162835 4.771709 3.483241 0.000000 36 H 7.914626 8.825503 8.597940 5.256781 5.202660 37 H 9.216690 8.505788 9.365850 5.677848 6.823494 38 H 11.112166 9.314023 11.019819 7.069728 8.947845 39 H 9.511833 7.742587 9.651832 5.067781 8.102978 40 H 7.199973 6.763339 7.711943 2.812753 5.656420 41 H 3.365764 5.451529 4.267865 3.166702 4.549028 42 H 3.387429 8.074372 4.866106 6.939555 6.115503 43 H 2.136839 8.035051 4.097610 6.578110 4.630990 44 H 2.870113 5.156026 2.717768 3.677757 2.536720 45 H 4.142134 4.602388 3.808292 2.592064 3.016696 46 H 4.260575 7.641312 6.306184 2.699565 3.065637 47 H 4.423846 8.731201 6.826642 3.907369 2.492613 48 H 3.053790 8.027555 5.735333 3.766862 2.477850 36 37 38 39 40 36 H 0.000000 37 H 2.320392 0.000000 38 H 4.712994 2.450352 0.000000 39 H 6.302469 4.956894 4.306782 0.000000 40 H 4.768687 4.301581 4.955797 2.464783 0.000000 41 H 8.241102 8.844398 10.132974 7.391136 5.492375 42 H 11.139295 12.302861 13.976660 11.625933 9.544375 43 H 9.790475 11.246800 13.213592 11.610876 9.304175 44 H 6.030969 7.133359 9.100495 8.380201 6.183860 45 H 4.873016 5.584431 7.406612 6.756833 4.686172 46 H 5.830819 6.919339 8.501301 6.433521 4.104848 47 H 5.382252 6.991490 8.894860 7.585856 5.204550 48 H 6.716853 8.141442 9.957885 8.135486 5.755769 41 42 43 44 45 41 H 0.000000 42 H 4.287166 0.000000 43 H 4.949689 2.518016 0.000000 44 H 4.519754 6.061422 4.601274 0.000000 45 H 4.573219 7.228991 6.127168 1.764128 0.000000 46 H 3.553523 6.394433 6.049955 4.799880 4.463664 47 H 4.938634 6.873328 5.965671 4.885956 4.840031 48 H 3.605812 5.133806 4.518290 4.415555 4.755238 46 47 48 46 H 0.000000 47 H 1.770438 0.000000 48 H 1.773069 1.766400 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): 0.2257730 0.0707050 0.0648200 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 3100.5137187936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.003235 0.002493 0.001348 Rot= 1.000000 0.000114 -0.000061 -0.000086 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2947 2809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2952 2788. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82702288 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027365 0.000039692 -0.000140220 2 9 -0.000218325 -0.000151770 0.000117361 3 9 -0.000371475 0.000136186 0.000168977 4 8 -0.000754407 -0.000399273 0.000741241 5 7 -0.000396864 -0.000690472 0.000160886 6 7 -0.000033375 0.000060441 -0.000167025 7 7 -0.000313869 -0.000313358 0.000124375 8 7 0.000108367 -0.000041262 -0.000319522 9 7 -0.000417864 0.000197106 -0.000255985 10 6 0.000183097 0.000215569 -0.000108246 11 6 0.000221571 0.000405232 0.000169666 12 6 0.000404886 0.000082574 0.000046918 13 6 -0.000078138 0.000077580 0.000177078 14 6 0.000478771 0.000156219 0.000037041 15 6 0.000011015 0.000003317 0.000084165 16 6 -0.000011406 -0.000069661 0.000081796 17 6 -0.000037731 0.000131070 0.000114495 18 6 0.000170727 -0.000082977 -0.000215673 19 6 0.000668086 -0.000307574 0.000387139 20 6 0.000127549 -0.000038685 0.000005098 21 6 0.000137912 -0.000131666 -0.000244791 22 6 0.000068494 0.000015310 -0.000378335 23 6 -0.000071108 -0.000006539 0.000056177 24 6 -0.000345840 0.000121152 0.000226253 25 6 -0.000184344 0.000117946 0.000087681 26 6 0.000021644 -0.000121160 -0.000145014 27 6 0.000038119 -0.000147622 -0.000060152 28 6 0.000253181 -0.000078709 -0.000221860 29 6 0.000164542 -0.000037516 -0.000085427 30 6 -0.000031172 -0.000036152 0.000073299 31 6 0.000000103 0.000062854 -0.000057799 32 1 0.000028764 0.000003326 0.000012149 33 1 0.000075836 0.000045870 -0.000145005 34 1 0.000193677 0.000372475 -0.000329469 35 1 -0.000121759 0.000300317 -0.000199198 36 1 0.000009040 0.000033412 -0.000007695 37 1 -0.000046050 0.000058486 -0.000006943 38 1 0.000107754 -0.000052026 0.000037967 39 1 0.000038017 -0.000012395 0.000088262 40 1 -0.000059126 0.000054155 -0.000022828 41 1 -0.000018621 0.000093249 0.000048792 42 1 0.000048964 -0.000032878 0.000033627 43 1 -0.000063730 0.000008527 0.000041809 44 1 -0.000025470 0.000033651 -0.000180582 45 1 0.000020646 -0.000051057 0.000172081 46 1 0.000020627 0.000044190 -0.000009414 47 1 -0.000036920 -0.000084228 0.000010139 48 1 0.000063571 0.000017078 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754407 RMS 0.000201481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869392 RMS 0.000161368 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-04 DEPred=-1.66D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.2426D-01 4.3344D-01 Trust test= 9.66D-01 RLast= 1.44D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00555 0.00652 0.00751 Eigenvalues --- 0.00968 0.01100 0.01212 0.01458 0.01571 Eigenvalues --- 0.01619 0.01673 0.01761 0.01828 0.01901 Eigenvalues --- 0.02013 0.02055 0.02071 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02192 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02436 Eigenvalues --- 0.02476 0.02519 0.02683 0.03993 0.04378 Eigenvalues --- 0.04901 0.05329 0.05385 0.05428 0.05594 Eigenvalues --- 0.05931 0.06556 0.07413 0.09694 0.12802 Eigenvalues --- 0.15561 0.15764 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16170 0.16768 Eigenvalues --- 0.17494 0.18794 0.20613 0.21821 0.21981 Eigenvalues --- 0.22331 0.22716 0.22975 0.23472 0.23625 Eigenvalues --- 0.23754 0.24061 0.24483 0.24687 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25216 Eigenvalues --- 0.25491 0.26583 0.27259 0.28318 0.29035 Eigenvalues --- 0.29353 0.30783 0.32075 0.34416 0.34594 Eigenvalues --- 0.34671 0.34747 0.34818 0.34999 0.35181 Eigenvalues --- 0.35535 0.35584 0.35645 0.35672 0.35678 Eigenvalues --- 0.35724 0.35777 0.35977 0.36122 0.36228 Eigenvalues --- 0.36566 0.37217 0.40813 0.41448 0.42095 Eigenvalues --- 0.42174 0.42721 0.43275 0.44981 0.45170 Eigenvalues --- 0.46193 0.46370 0.46428 0.46740 0.46961 Eigenvalues --- 0.47845 0.47925 0.48204 0.48864 0.50100 Eigenvalues --- 0.50947 0.51476 0.53153 0.53800 0.58623 Eigenvalues --- 0.62065 0.64254 1.30208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.20467828D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47393 0.35038 0.11121 -0.15190 0.21638 Iteration 1 RMS(Cart)= 0.02138120 RMS(Int)= 0.00008195 Iteration 2 RMS(Cart)= 0.00015486 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30620 -0.00013 0.00027 -0.00093 -0.00066 3.30554 R2 3.25861 0.00011 0.00018 0.00034 0.00052 3.25913 R3 2.58313 0.00019 0.00013 0.00025 0.00037 2.58351 R4 2.57454 -0.00043 -0.00062 -0.00009 -0.00071 2.57382 R5 2.68043 -0.00035 -0.00050 -0.00008 -0.00059 2.67984 R6 1.84617 -0.00050 -0.00004 -0.00060 -0.00064 1.84553 R7 2.57141 0.00000 -0.00019 -0.00026 -0.00045 2.57096 R8 2.54744 0.00027 0.00044 0.00030 0.00075 2.54819 R9 2.75457 -0.00035 -0.00012 -0.00115 -0.00127 2.75331 R10 2.49738 0.00009 -0.00006 0.00019 0.00013 2.49751 R11 2.57416 -0.00022 0.00001 -0.00044 -0.00043 2.57373 R12 2.50382 -0.00027 -0.00046 -0.00054 -0.00100 2.50283 R13 2.46271 -0.00019 -0.00001 -0.00020 -0.00022 2.46250 R14 2.61646 -0.00021 0.00010 -0.00063 -0.00052 2.61594 R15 2.18662 -0.00052 -0.00003 -0.00042 -0.00045 2.18617 R16 2.04007 0.00003 -0.00008 0.00001 -0.00006 2.04000 R17 2.03793 0.00008 -0.00007 0.00033 0.00026 2.03819 R18 2.95274 -0.00012 0.00050 -0.00143 -0.00093 2.95180 R19 2.05756 0.00008 -0.00001 0.00057 0.00056 2.05812 R20 2.05604 0.00018 -0.00021 0.00092 0.00072 2.05676 R21 2.97876 -0.00087 0.00115 -0.00378 -0.00264 2.97612 R22 2.89662 -0.00002 -0.00037 0.00002 -0.00035 2.89627 R23 2.91484 -0.00003 -0.00008 0.00020 0.00012 2.91496 R24 2.85598 -0.00051 0.00071 -0.00222 -0.00152 2.85446 R25 2.06059 0.00031 0.00005 0.00075 0.00080 2.06139 R26 2.06168 -0.00001 -0.00007 0.00005 -0.00002 2.06166 R27 2.06276 0.00008 0.00001 0.00032 0.00033 2.06309 R28 2.06175 0.00001 0.00008 -0.00021 -0.00012 2.06163 R29 2.59037 0.00020 -0.00017 0.00056 0.00039 2.59077 R30 2.03741 -0.00002 -0.00002 -0.00009 -0.00010 2.03731 R31 2.78381 -0.00001 0.00009 -0.00006 0.00003 2.78384 R32 2.69850 0.00029 0.00002 0.00089 0.00092 2.69942 R33 2.65542 -0.00024 -0.00003 -0.00068 -0.00071 2.65471 R34 2.65412 -0.00034 0.00003 -0.00104 -0.00101 2.65310 R35 2.61905 0.00005 -0.00001 0.00025 0.00024 2.61929 R36 2.04586 0.00006 0.00003 0.00015 0.00018 2.04604 R37 2.65378 -0.00026 -0.00000 -0.00082 -0.00082 2.65296 R38 2.04579 0.00002 0.00001 0.00002 0.00003 2.04582 R39 2.65137 -0.00022 -0.00003 -0.00058 -0.00061 2.65076 R40 2.62142 0.00010 -0.00003 0.00041 0.00038 2.62179 R41 2.04610 0.00000 0.00001 -0.00006 -0.00005 2.04605 R42 2.04399 0.00001 -0.00001 0.00008 0.00007 2.04406 R43 2.64347 0.00000 -0.00009 0.00000 -0.00009 2.64339 R44 2.63833 -0.00003 -0.00005 -0.00001 -0.00006 2.63827 R45 2.61540 0.00004 0.00007 -0.00008 -0.00001 2.61538 R46 2.04145 -0.00004 0.00006 -0.00012 -0.00005 2.04140 R47 2.61554 -0.00007 0.00016 -0.00039 -0.00022 2.61532 R48 2.63068 0.00017 -0.00005 0.00057 0.00052 2.63119 R49 2.04504 -0.00004 0.00002 -0.00015 -0.00013 2.04491 R50 2.61655 -0.00006 0.00002 -0.00014 -0.00012 2.61643 R51 2.04543 0.00003 0.00000 0.00010 0.00011 2.04553 A1 1.55990 -0.00021 0.00027 -0.00108 -0.00081 1.55909 A2 1.87058 0.00006 -0.00064 0.00319 0.00255 1.87313 A3 1.90651 -0.00020 0.00007 0.00031 0.00037 1.90688 A4 2.11527 0.00008 -0.00086 0.00066 -0.00020 2.11507 A5 2.26141 0.00012 0.00079 -0.00097 -0.00018 2.26123 A6 1.79517 0.00012 -0.00046 -0.00079 -0.00125 1.79392 A7 1.79270 0.00020 -0.00042 -0.00034 -0.00076 1.79194 A8 1.96659 -0.00011 0.00055 -0.00077 -0.00021 1.96638 A9 2.00234 -0.00013 0.00063 0.00079 0.00141 2.00376 A10 2.12598 0.00007 -0.00031 -0.00043 -0.00075 2.12523 A11 2.15484 0.00006 -0.00032 -0.00034 -0.00066 2.15418 A12 1.92805 0.00000 0.00018 0.00003 0.00022 1.92827 A13 2.15015 0.00012 0.00001 0.00091 0.00092 2.15107 A14 2.20489 -0.00012 -0.00021 -0.00091 -0.00111 2.20377 A15 1.98645 0.00015 0.00031 0.00051 0.00082 1.98726 A16 1.89234 -0.00001 0.00089 -0.00119 -0.00031 1.89204 A17 1.85405 -0.00009 -0.00109 0.00035 -0.00074 1.85330 A18 1.93002 -0.00009 0.00022 -0.00070 -0.00047 1.92955 A19 1.90765 -0.00005 -0.00041 -0.00004 -0.00044 1.90721 A20 1.88972 0.00008 0.00002 0.00116 0.00118 1.89090 A21 1.91349 -0.00024 0.00014 -0.00093 -0.00080 1.91269 A22 1.92561 -0.00011 0.00181 -0.00285 -0.00103 1.92458 A23 1.86648 0.00033 -0.00116 0.00265 0.00149 1.86797 A24 1.89999 0.00018 0.00120 -0.00202 -0.00082 1.89917 A25 1.92465 0.00024 0.00007 0.00156 0.00163 1.92628 A26 1.93357 -0.00040 -0.00209 0.00164 -0.00045 1.93312 A27 1.96098 0.00021 -0.00058 0.00102 0.00044 1.96142 A28 1.93704 -0.00043 0.00311 -0.00679 -0.00369 1.93336 A29 1.87830 -0.00002 -0.00105 0.00117 0.00013 1.87843 A30 1.91393 -0.00001 0.00024 -0.00166 -0.00144 1.91249 A31 1.89103 -0.00005 -0.00114 0.00315 0.00201 1.89304 A32 1.87988 0.00030 -0.00072 0.00356 0.00284 1.88272 A33 1.93693 -0.00006 -0.00009 -0.00061 -0.00069 1.93624 A34 1.91705 0.00009 0.00021 0.00071 0.00091 1.91796 A35 1.93322 -0.00003 -0.00027 0.00029 0.00002 1.93324 A36 1.89231 -0.00001 0.00015 -0.00022 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0.00005 0.00007 0.00056 0.00063 2.09719 A56 2.09533 -0.00020 -0.00010 -0.00129 -0.00139 2.09394 A57 2.09550 0.00014 0.00002 0.00064 0.00066 2.09616 A58 2.09605 0.00015 0.00002 0.00087 0.00089 2.09694 A59 2.09164 -0.00029 -0.00004 -0.00151 -0.00155 2.09008 A60 2.09117 0.00020 0.00003 0.00109 0.00112 2.09229 A61 2.09486 -0.00020 -0.00008 -0.00128 -0.00136 2.09350 A62 2.09716 -0.00000 0.00004 0.00019 0.00024 2.09739 A63 2.11056 -0.00000 -0.00000 -0.00001 -0.00001 2.11055 A64 2.08586 -0.00008 -0.00001 -0.00068 -0.00069 2.08517 A65 2.08673 0.00008 0.00001 0.00069 0.00070 2.08743 A66 2.10039 0.00028 -0.00017 0.00045 0.00028 2.10067 A67 2.14995 -0.00039 -0.00000 -0.00087 -0.00087 2.14908 A68 2.03280 0.00011 0.00018 0.00041 0.00059 2.03339 A69 2.09313 -0.00009 0.00003 -0.00044 -0.00041 2.09272 A70 2.09123 -0.00001 -0.00016 0.00002 -0.00013 2.09110 A71 2.09882 0.00009 0.00012 0.00043 0.00055 2.09936 A72 2.06380 0.00006 0.00020 -0.00000 0.00019 2.06399 A73 2.07170 -0.00009 0.00008 -0.00045 -0.00038 2.07132 A74 2.14769 0.00003 -0.00028 0.00046 0.00018 2.14787 A75 2.05473 0.00001 0.00023 -0.00024 -0.00001 2.05472 A76 2.10892 -0.00006 -0.00029 -0.00011 -0.00040 2.10853 A77 2.11954 0.00006 0.00006 0.00034 0.00040 2.11994 A78 2.08088 -0.00002 -0.00007 0.00006 -0.00001 2.08087 A79 2.11613 0.00008 0.00012 0.00037 0.00050 2.11662 A80 2.08618 -0.00006 -0.00006 -0.00043 -0.00049 2.08569 A81 2.08245 -0.00010 0.00009 -0.00024 -0.00015 2.08230 A82 2.04359 0.00014 0.00002 0.00048 0.00051 2.04409 A83 2.15714 -0.00004 -0.00011 -0.00025 -0.00036 2.15679 A84 3.14354 -0.00018 -0.00272 -0.00207 -0.00479 3.13876 A85 3.14087 0.00008 0.00369 -0.00368 0.00001 3.14088 D1 -0.00117 0.00005 0.00362 -0.00587 -0.00225 -0.00342 D2 3.11404 0.00006 -0.00236 0.00588 0.00354 3.11758 D3 0.00819 -0.00006 -0.00260 0.00352 0.00092 0.00912 D4 -3.11439 -0.00003 -0.00089 0.00126 0.00037 -3.11402 D5 1.32134 -0.00022 -0.00698 0.00363 -0.00336 1.31798 D6 -0.77100 -0.00022 -0.00969 0.00849 -0.00120 -0.77220 D7 -2.87520 0.00012 -0.00750 0.00652 -0.00098 -2.87617 D8 -0.00310 -0.00001 -0.00052 0.00067 0.00015 -0.00294 D9 3.14012 0.00003 -0.00076 0.00300 0.00223 -3.14083 D10 0.00277 0.00001 -0.00022 0.00064 0.00042 0.00319 D11 -3.12466 -0.00004 0.00033 -0.00196 -0.00163 -3.12629 D12 -3.14062 -0.00003 0.00007 -0.00195 -0.00189 3.14067 D13 0.01513 -0.00008 0.00062 -0.00456 -0.00394 0.01119 D14 -1.62923 0.00003 -0.00104 0.00533 0.00429 -1.62494 D15 2.49834 0.00005 -0.00221 0.00677 0.00456 2.50290 D16 0.47066 0.00000 -0.00210 0.00583 0.00372 0.47438 D17 1.51436 0.00008 -0.00135 0.00819 0.00684 1.52120 D18 -0.64126 0.00009 -0.00252 0.00963 0.00711 -0.63415 D19 -2.66894 0.00005 -0.00241 0.00869 0.00627 -2.66267 D20 0.00252 0.00000 0.00111 -0.00178 -0.00068 0.00184 D21 3.13693 0.00001 -0.00010 0.00060 0.00050 3.13743 D22 -0.00094 0.00001 -0.00124 0.00216 0.00092 -0.00001 D23 -3.13521 0.00000 -0.00002 -0.00026 -0.00028 -3.13549 D24 -0.00114 -0.00001 0.00083 -0.00160 -0.00077 -0.00192 D25 3.12574 0.00004 0.00026 0.00112 0.00138 3.12712 D26 -0.00622 -0.00003 -0.00360 0.00654 0.00294 -0.00328 D27 -3.12085 -0.00006 0.00252 -0.00557 -0.00303 -3.12388 D28 0.01290 -0.00002 0.00156 -0.00380 -0.00224 0.01066 D29 3.13890 0.00001 0.00145 -0.00294 -0.00149 3.13740 D30 0.95203 0.00013 -0.01052 0.00168 -0.00884 0.94319 D31 3.05996 -0.00004 -0.00747 -0.00363 -0.01110 3.04886 D32 -1.09858 -0.00026 -0.00923 -0.00192 -0.01115 -1.10973 D33 3.08703 0.00016 -0.00897 -0.00004 -0.00901 3.07802 D34 -1.08823 -0.00001 -0.00591 -0.00535 -0.01126 -1.09949 D35 1.03642 -0.00023 -0.00768 -0.00364 -0.01132 1.02510 D36 -1.11743 0.00018 -0.00906 0.00094 -0.00811 -1.12554 D37 0.99050 0.00001 -0.00600 -0.00437 -0.01037 0.98013 D38 3.11515 -0.00021 -0.00777 -0.00266 -0.01042 3.10472 D39 -1.09248 -0.00013 -0.00778 0.00050 -0.00729 -1.09977 D40 1.05753 -0.00030 -0.00560 -0.00597 -0.01156 1.04597 D41 3.11042 -0.00019 -0.00536 -0.00476 -0.01011 3.10031 D42 3.09024 0.00012 -0.00982 0.00466 -0.00516 3.08508 D43 -1.04294 -0.00005 -0.00764 -0.00180 -0.00944 -1.05237 D44 1.00995 0.00007 -0.00739 -0.00059 -0.00798 1.00196 D45 0.97102 -0.00004 -0.00937 0.00301 -0.00637 0.96466 D46 3.12104 -0.00022 -0.00719 -0.00345 -0.01064 3.11039 D47 -1.10926 -0.00010 -0.00694 -0.00225 -0.00919 -1.11846 D48 -0.00551 -0.00017 -0.01166 -0.00400 -0.01566 -0.02117 D49 -3.13689 -0.00025 -0.01404 -0.00170 -0.01574 3.13056 D50 2.07394 -0.00014 -0.01214 -0.00269 -0.01483 2.05911 D51 -1.05744 -0.00022 -0.01452 -0.00038 -0.01490 -1.07234 D52 -2.10462 -0.00002 -0.01195 -0.00313 -0.01508 -2.11970 D53 1.04718 -0.00009 -0.01433 -0.00082 -0.01515 1.03204 D54 1.03860 -0.00019 0.00252 -0.00859 -0.00608 1.03252 D55 3.13084 -0.00018 0.00278 -0.00879 -0.00601 3.12483 D56 -1.07036 -0.00012 0.00282 -0.00772 -0.00491 -1.07527 D57 -1.12432 0.00022 -0.00126 0.00068 -0.00057 -1.12490 D58 0.96792 0.00023 -0.00099 0.00048 -0.00051 0.96741 D59 3.04990 0.00028 -0.00096 0.00155 0.00059 3.05050 D60 3.11142 -0.00011 0.00013 -0.00447 -0.00434 3.10709 D61 -1.07952 -0.00010 0.00039 -0.00466 -0.00427 -1.08379 D62 1.00246 -0.00005 0.00043 -0.00360 -0.00317 0.99930 D63 2.34728 -0.00009 -0.00214 -0.00607 -0.00821 2.33906 D64 -0.82361 -0.00006 -0.00879 0.00706 -0.00174 -0.82535 D65 -1.75906 -0.00012 -0.00054 -0.01071 -0.01124 -1.77030 D66 1.35324 -0.00009 -0.00719 0.00243 -0.00477 1.34847 D67 0.29535 -0.00001 -0.00219 -0.00582 -0.00801 0.28735 D68 -2.87553 0.00002 -0.00884 0.00731 -0.00153 -2.87706 D69 -0.01349 0.00006 0.00122 -0.00073 0.00049 -0.01300 D70 -3.13828 0.00003 0.00133 -0.00164 -0.00031 -3.13860 D71 3.10701 0.00002 -0.00068 0.00178 0.00110 3.10811 D72 -0.01779 -0.00000 -0.00057 0.00087 0.00030 -0.01748 D73 2.86347 0.00003 -0.00207 0.00638 0.00431 2.86778 D74 -0.28094 0.00004 -0.00215 0.00652 0.00436 -0.27657 D75 -0.29582 0.00006 -0.00219 0.00734 0.00514 -0.29067 D76 2.84296 0.00007 -0.00227 0.00748 0.00520 2.84817 D77 3.12893 0.00000 -0.00021 0.00036 0.00015 3.12908 D78 -0.02778 -0.00001 -0.00042 -0.00031 -0.00073 -0.02852 D79 -0.00989 -0.00000 -0.00013 0.00022 0.00009 -0.00980 D80 3.11658 -0.00002 -0.00034 -0.00045 -0.00079 3.11579 D81 -3.13109 -0.00000 0.00020 -0.00014 0.00007 -3.13103 D82 0.00176 0.00001 0.00013 0.00041 0.00055 0.00231 D83 0.00776 0.00000 0.00013 -0.00000 0.00012 0.00788 D84 3.14061 0.00001 0.00005 0.00055 0.00060 3.14121 D85 0.00581 -0.00000 0.00007 -0.00041 -0.00034 0.00547 D86 3.13880 -0.00001 -0.00006 -0.00047 -0.00053 3.13827 D87 -3.12089 0.00001 0.00028 0.00026 0.00054 -3.12035 D88 0.01210 0.00001 0.00015 0.00020 0.00035 0.01245 D89 3.13945 -0.00000 -0.00004 0.00017 0.00013 3.13958 D90 0.00056 0.00000 0.00000 0.00037 0.00037 0.00093 D91 0.00646 0.00000 0.00009 0.00022 0.00031 0.00677 D92 -3.13243 0.00001 0.00013 0.00042 0.00055 -3.13189 D93 -3.14155 0.00000 0.00004 0.00005 0.00009 -3.14146 D94 0.00344 -0.00001 -0.00002 -0.00051 -0.00053 0.00291 D95 -0.00266 -0.00000 -0.00001 -0.00015 -0.00015 -0.00281 D96 -3.14086 -0.00001 -0.00006 -0.00070 -0.00077 3.14156 D97 -0.00158 -0.00000 -0.00006 -0.00004 -0.00010 -0.00167 D98 -3.13443 -0.00001 0.00001 -0.00058 -0.00057 -3.13500 D99 3.13661 0.00001 0.00000 0.00052 0.00052 3.13713 D100 0.00376 0.00000 0.00007 -0.00003 0.00004 0.00381 D101 -3.13250 -0.00002 -0.00072 0.00055 -0.00017 -3.13267 D102 0.01273 -0.00007 -0.00155 0.00002 -0.00153 0.01119 D103 -0.00046 0.00005 0.00151 -0.00162 -0.00011 -0.00057 D104 -3.13841 -0.00001 0.00067 -0.00214 -0.00147 -3.13989 D105 -0.00589 -0.00008 -0.00021 -0.00164 -0.00184 -0.00773 D106 3.13363 0.00004 0.00079 -0.00025 0.00055 3.13418 D107 -3.13763 -0.00016 -0.00249 0.00058 -0.00191 -3.13954 D108 0.00189 -0.00003 -0.00149 0.00198 0.00048 0.00237 D109 3.14045 -0.00002 -0.00048 0.00059 0.00012 3.14056 D110 -0.00126 -0.00002 -0.00055 0.00044 -0.00011 -0.00137 D111 -0.00480 0.00003 0.00037 0.00112 0.00149 -0.00331 D112 3.13668 0.00003 0.00030 0.00097 0.00126 3.13794 D113 -3.14013 -0.00002 -0.00062 0.00036 -0.00025 -3.14039 D114 0.00105 0.00001 -0.00003 -0.00004 -0.00007 0.00099 D115 0.00158 -0.00002 -0.00054 0.00052 -0.00003 0.00155 D116 -3.14042 0.00001 0.00005 0.00012 0.00016 -3.14026 D117 -0.00017 0.00003 0.00059 -0.00021 0.00038 0.00021 D118 3.14150 0.00006 0.00090 -0.00013 0.00077 -3.14092 D119 -3.14135 0.00000 0.00000 0.00019 0.00019 -3.14116 D120 0.00031 0.00003 0.00031 0.00028 0.00058 0.00090 D121 3.13797 0.00011 0.00142 0.00029 0.00172 3.13969 D122 -0.00159 -0.00001 0.00045 -0.00107 -0.00063 -0.00222 D123 -0.00369 0.00009 0.00112 0.00020 0.00133 -0.00237 D124 3.13993 -0.00003 0.00015 -0.00116 -0.00102 3.13891 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.091282 0.001800 NO RMS Displacement 0.021399 0.001200 NO Predicted change in Energy=-3.441239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950061 8.038818 6.748408 2 9 0 -2.002705 10.793060 2.715370 3 9 0 2.442011 9.291704 -0.040583 4 8 0 1.100484 8.452257 4.497474 5 7 0 1.102086 11.286850 5.076509 6 7 0 2.095928 11.094301 5.985434 7 7 0 2.643515 12.764133 4.562811 8 7 0 -0.484404 7.378129 6.510409 9 7 0 3.748663 4.075985 11.952151 10 6 0 2.992571 11.999621 5.634544 11 6 0 1.450211 12.287329 4.242154 12 6 0 -0.109968 10.478693 5.101369 13 6 0 -0.048872 9.219492 4.179084 14 6 0 -1.353402 8.365027 4.399062 15 6 0 -1.416031 7.137985 3.466407 16 6 0 -1.462492 7.914231 5.836611 17 6 0 -2.159903 7.311936 8.098126 18 6 0 -0.850990 7.033599 7.800055 19 6 0 2.975134 4.575835 11.252043 20 6 0 0.135327 6.409498 8.698852 21 6 0 -0.083147 6.344143 10.085032 22 6 0 0.841093 5.742791 10.924877 23 6 0 2.018031 5.194580 10.390859 24 6 0 2.251973 5.259937 9.009329 25 6 0 1.318720 5.862297 8.178025 26 6 0 0.084366 9.639430 2.711130 27 6 0 1.213028 9.272864 1.970556 28 6 0 1.328546 9.666164 0.648651 29 6 0 0.366931 10.419585 -0.001747 30 6 0 -0.762540 10.792720 0.721963 31 6 0 -0.877497 10.401164 2.045014 32 1 0 3.922715 12.115613 6.170034 33 1 0 0.817673 12.636636 3.441419 34 1 0 0.914258 7.982651 5.333272 35 1 0 -2.208816 9.006727 4.183618 36 1 0 -2.703034 7.120658 9.009562 37 1 0 -0.975303 6.778856 10.517884 38 1 0 0.661117 5.702340 11.991647 39 1 0 3.158612 4.838189 8.594089 40 1 0 1.500822 5.904757 7.112642 41 1 0 1.990071 8.681813 2.432970 42 1 0 0.494213 10.706047 -1.037468 43 1 0 -1.550412 11.381456 0.269919 44 1 0 -0.951855 11.112942 4.827304 45 1 0 -0.242041 10.161550 6.134116 46 1 0 -0.557163 6.484026 3.624285 47 1 0 -2.325290 6.567031 3.664291 48 1 0 -1.431533 7.447559 2.420398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.974810 0.000000 3 F 8.759827 5.441033 0.000000 4 O 4.652371 4.276101 4.806072 0.000000 5 N 5.455718 3.931734 5.653373 2.893130 0.000000 6 N 5.948119 5.251939 6.299365 3.191447 1.360493 7 N 7.641566 5.374526 5.769714 4.580119 2.195963 8 N 2.563712 5.326285 7.425710 2.778044 4.455460 9 N 9.362473 12.787317 13.142934 9.040842 10.308996 10 C 7.227969 5.910173 6.312131 4.178123 2.096039 11 C 6.610110 4.060362 5.319705 3.859440 1.348443 12 C 4.090460 3.061743 5.861842 2.436457 1.456987 13 C 4.051212 2.904486 4.900541 1.418112 2.530622 14 C 2.859224 3.025188 5.913910 2.457407 3.876262 15 C 3.733133 3.777276 5.641096 3.020473 5.113357 16 C 1.749217 4.280378 7.189157 2.941361 4.304576 17 C 1.724658 6.412254 9.556970 4.989504 5.964117 18 C 2.553924 6.427599 8.798778 4.089973 5.415012 19 C 8.208710 11.675083 12.249369 8.010316 9.310385 20 C 3.997316 7.719382 9.487129 4.770322 6.151793 21 C 4.714253 8.819835 10.844012 6.088179 7.135855 22 C 6.089949 10.049299 11.636109 6.979971 8.062761 23 C 6.785210 10.316125 11.215220 6.796053 8.136156 24 C 6.316257 9.398492 9.909195 5.645676 7.287866 25 C 5.000355 8.073717 8.975975 4.505772 6.252369 26 C 5.298049 2.384690 3.640237 2.373373 3.056920 27 C 6.456164 3.634100 2.356996 2.659206 3.703430 28 C 7.626387 4.079026 1.362008 4.042156 4.720576 29 C 7.888922 3.624552 2.362114 4.965025 5.203968 30 C 6.977626 2.347697 3.619899 4.816960 4.762674 31 C 5.656689 1.367133 4.074279 3.704756 3.727352 32 H 8.011855 6.985302 6.981310 4.917582 3.136652 33 H 6.802347 3.446803 5.094250 4.324842 2.139236 34 H 4.115669 4.822913 5.738115 0.976610 3.319478 35 H 2.839797 2.321469 6.289298 3.370075 4.118044 36 H 2.452928 7.320782 10.634380 6.049698 6.877863 37 H 4.438031 8.834513 11.378649 6.584413 7.365197 38 H 6.781688 10.911494 12.681863 7.994855 8.899457 39 H 7.139079 9.831532 9.741913 5.837776 7.628099 40 H 4.949469 7.450249 7.970312 3.672755 5.768168 41 H 6.591006 4.525415 2.587408 2.259699 3.816154 42 H 8.921715 4.508432 2.605391 6.006890 6.171512 43 H 7.423144 2.555584 4.516959 5.786163 5.490720 44 H 4.139288 2.380520 6.207379 3.376407 2.076300 45 H 3.495242 3.896995 6.788790 2.720782 2.047319 46 H 4.231251 4.635029 5.505393 2.717386 5.284807 47 H 3.473943 4.343251 6.623978 3.998025 6.001496 48 H 4.624629 3.406703 4.945871 3.425606 5.311714 6 7 8 9 10 6 N 0.000000 7 N 2.260983 0.000000 8 N 4.554520 6.525800 0.000000 9 N 9.358954 11.458954 7.644316 0.000000 10 C 1.321626 1.361958 5.849332 10.162079 0.000000 11 C 2.208912 1.324438 5.743515 11.495787 2.097713 12 C 2.454898 3.618695 3.426236 10.139868 3.496176 13 C 3.373126 4.467737 3.002563 10.064667 4.370110 14 C 4.675831 5.945948 2.487350 10.073534 5.798635 15 C 5.859334 7.023928 3.192420 10.395084 6.911736 16 C 4.774657 6.481004 1.303098 8.904387 6.048043 17 C 6.073044 8.080701 2.309226 7.761189 7.388614 18 C 5.335399 7.451868 1.384295 6.866163 6.642573 19 C 8.426184 10.578470 6.504179 1.156870 9.309630 20 C 5.757949 7.986190 2.472164 5.393091 6.985936 21 C 6.642219 8.896397 3.742735 4.828400 7.826322 22 C 7.389951 9.644888 4.890685 3.505353 8.471387 23 C 7.363461 9.573689 5.107637 2.585339 8.359477 24 C 6.573286 8.731425 4.268383 3.507425 7.573704 25 C 5.725852 7.903177 2.886165 4.831103 6.851119 26 C 4.109026 4.443167 4.457746 11.391903 4.751264 27 C 4.496265 4.577668 5.203995 11.535564 4.901713 28 C 5.577608 5.162093 6.548442 12.840412 5.750925 29 C 6.268254 5.613816 7.237638 13.948944 6.415472 30 C 5.997159 5.499072 6.726284 13.841337 6.300073 31 C 4.984838 4.931577 5.406757 12.631731 5.515181 32 H 2.101024 2.154088 6.479375 9.904483 1.079523 33 H 3.238015 2.146503 6.226235 12.422077 3.153691 34 H 3.391758 5.142617 1.925449 8.191792 4.532791 35 H 5.112272 6.148740 3.322633 10.961473 6.173899 36 H 6.925693 8.955891 3.351772 7.717077 8.224046 37 H 6.971272 9.185983 4.081662 5.628365 8.176027 38 H 8.197959 10.439657 5.845037 3.489919 9.246847 39 H 6.861000 8.907139 4.905567 3.493665 7.750651 40 H 5.343793 7.406648 2.544530 5.640748 6.446508 41 H 4.295498 4.650651 4.944504 10.720126 4.718362 42 H 7.213695 6.341794 8.306815 14.942536 7.240917 43 H 6.785674 6.158713 7.490442 14.762272 7.056914 44 H 3.260460 3.965234 4.123127 11.062417 4.122661 45 H 2.521554 4.191525 2.819179 9.317154 3.753771 46 H 5.819670 7.110901 3.022321 9.679471 6.860288 47 H 6.740256 7.993775 3.485273 10.572930 7.853316 48 H 6.200903 7.032916 4.198817 11.360293 7.115104 11 12 13 14 15 11 C 0.000000 12 C 2.538420 0.000000 13 C 3.415092 1.562027 0.000000 14 C 4.823829 2.550872 1.574897 0.000000 15 C 5.944146 3.941983 2.590309 1.542530 0.000000 16 C 5.490913 2.991048 2.539571 1.510518 2.494511 17 C 7.256445 4.817794 4.842945 3.929696 4.694297 18 C 6.749509 4.438547 4.304992 3.686715 4.371576 19 C 10.532383 9.066001 8.985261 8.947488 9.298552 20 C 7.492662 5.436948 5.325252 4.952636 5.505987 21 C 8.474189 6.475501 6.568792 6.166666 6.798012 22 C 9.373409 7.566144 7.641022 7.367373 7.916436 23 C 9.404047 7.773605 7.684931 7.570992 7.969796 24 C 8.529538 6.934430 6.656067 6.625320 6.906902 25 C 7.535876 5.728707 5.397463 5.261602 5.595140 26 C 3.349767 2.540741 1.532641 2.557420 3.013115 27 C 3.781986 3.606429 2.544177 3.648064 3.702327 28 C 4.449559 4.749339 3.815855 4.790760 4.675910 29 C 4.761581 5.125691 4.369492 5.152463 5.096660 30 C 4.418356 4.438880 3.864718 4.445657 4.616937 31 C 3.715275 3.152209 2.576281 3.148633 3.599822 32 H 3.139981 4.481526 5.303291 6.711232 7.783866 33 H 1.078562 2.876225 3.601656 4.886440 5.935084 34 H 4.473035 2.707959 1.946676 2.482185 3.103046 35 H 4.914698 2.722887 2.170402 1.090839 2.152928 36 H 8.165300 5.768393 5.897728 4.962526 5.690628 37 H 8.695470 6.616361 6.855317 6.332367 7.074358 38 H 10.199971 8.419267 8.597126 8.294307 8.891307 39 H 8.794752 7.395809 6.998289 7.098951 7.246347 40 H 6.998536 5.249834 4.689860 4.643602 4.829484 41 H 4.069932 3.841782 2.737755 3.891617 3.879810 42 H 5.593639 6.172685 5.451349 6.200800 6.055162 43 H 5.059941 5.121794 4.712779 5.117371 5.314380 44 H 2.737063 1.089109 2.195613 2.809923 4.227030 45 H 3.310919 1.088389 2.178747 2.733684 4.199627 46 H 6.171681 4.282420 2.837065 2.184591 1.090982 47 H 6.878237 4.719528 3.533078 2.171922 1.091741 48 H 5.920019 4.256984 2.853852 2.182421 1.090968 16 17 18 19 20 16 C 0.000000 17 C 2.442046 0.000000 18 C 2.237088 1.370975 0.000000 19 C 7.756566 6.618312 5.709295 0.000000 20 C 3.606892 2.538375 1.473146 4.236225 0.000000 21 C 4.734643 3.032711 2.507200 3.720472 1.404812 22 C 5.992671 4.411204 3.780720 2.454171 2.428537 23 C 6.344424 5.214879 4.280833 1.428471 2.807755 24 C 5.559556 4.950317 3.773141 2.453717 2.428595 25 C 4.174661 3.769438 2.494484 3.721327 1.403962 26 C 3.890721 6.282810 5.793307 10.341360 6.803519 27 C 4.893942 7.264228 6.577046 10.550503 7.391230 28 C 6.146063 8.556070 7.926119 11.876642 8.765580 29 C 6.611355 9.036056 8.591644 12.946039 9.583051 30 C 5.910605 8.275038 8.014874 12.786808 9.146013 31 C 4.572009 6.915784 6.667961 11.556238 7.825138 32 H 6.838364 7.986932 7.160453 9.141826 7.300615 33 H 5.765172 7.674849 7.292199 11.429655 8.178230 34 H 2.430426 4.188645 3.178336 7.133404 3.795876 35 H 2.117294 4.265921 4.337689 9.821852 5.712088 36 H 3.498045 1.078097 2.213720 6.614109 2.942547 37 H 4.841564 2.746395 2.732570 4.582383 2.163053 38 H 6.876528 5.070351 4.650608 2.677816 3.408669 39 H 6.198413 5.886596 4.639744 2.677166 3.408847 40 H 3.800983 4.043790 2.697747 4.590672 2.152998 41 H 4.908579 7.154917 6.292363 9.777804 6.918437 42 H 7.673063 10.100663 9.664278 13.955879 10.648242 43 H 6.558768 8.843828 8.723303 13.689562 9.930207 44 H 3.392816 5.158032 5.048610 9.971574 6.188153 45 H 2.574577 3.956744 3.595866 8.230650 4.560501 46 H 2.785587 4.823843 4.222016 8.619803 5.122141 47 H 2.697841 4.499014 4.415404 9.467489 5.605913 48 H 3.448080 5.725863 5.426703 10.279274 6.553748 21 22 23 24 25 21 C 0.000000 22 C 1.386068 0.000000 23 C 2.414534 1.403886 0.000000 24 C 2.790237 2.427562 1.402721 0.000000 25 C 2.415384 2.790628 2.414853 1.387394 0.000000 26 C 8.078453 9.122613 9.081519 7.971561 6.758499 27 C 8.723657 9.632218 9.390524 8.168679 7.083489 28 C 10.103167 11.010508 10.741558 9.495709 8.435697 29 C 10.888292 11.894887 11.748747 10.553428 9.411879 30 C 10.388381 11.496646 11.513396 10.410542 9.177885 31 C 9.040592 10.173789 10.254060 9.204753 7.939681 32 H 8.042636 8.527472 8.327297 7.606133 7.065181 33 H 9.194810 10.174861 10.252793 9.352781 8.281193 34 H 5.124329 6.023983 5.879697 4.766135 3.571010 35 H 6.814287 8.087015 8.421909 7.564692 6.187588 36 H 2.936566 4.257674 5.282634 5.292861 4.295281 37 H 1.082718 2.130344 3.389117 3.872746 3.402581 38 H 2.144999 1.082601 2.159064 3.408924 3.873207 39 H 3.872959 3.409072 2.157851 1.082724 2.146417 40 H 3.396633 3.872287 3.393900 2.139495 1.081668 41 H 8.265408 9.059276 8.688473 7.417972 6.434752 42 H 11.961169 12.955769 12.779083 11.562351 10.443517 43 H 11.129413 12.289914 12.387278 11.327330 10.061371 44 H 7.151209 8.320672 8.648721 7.874738 6.629639 45 H 5.496142 6.606814 6.920880 6.205865 5.009703 46 H 6.479622 7.470154 7.353966 6.195832 4.964075 47 H 6.804616 7.963760 8.123717 7.157462 5.843737 48 H 7.860171 8.966450 8.972383 7.859256 6.574741 26 27 28 29 30 26 C 0.000000 27 C 1.398820 0.000000 28 C 2.408841 1.384002 0.000000 29 C 2.836933 2.433275 1.383967 0.000000 30 C 2.450329 2.787797 2.376371 1.392368 0.000000 31 C 1.396113 2.376742 2.712320 2.395447 1.384555 32 H 5.729608 5.749716 6.573825 7.321952 7.306376 33 H 3.170853 3.692521 4.109045 4.119936 3.645894 34 H 3.210805 3.614108 4.995150 5.890725 5.654406 35 H 2.797716 4.083807 5.044182 5.113503 4.155061 36 H 7.333761 8.337574 9.624867 10.075281 9.270051 37 H 8.381598 9.168734 10.537838 11.212454 10.588505 38 H 10.097589 10.652488 12.034156 12.891099 12.447672 39 H 8.192198 8.205049 9.475678 10.622328 10.620840 40 H 5.943689 6.153700 7.480712 8.501995 8.357976 41 H 2.150841 1.080262 2.142512 3.403276 3.867860 42 H 3.918882 3.408653 2.149527 1.082118 2.163917 43 H 3.415651 3.869745 3.372546 2.162222 1.082450 44 H 2.779062 4.029096 4.975393 5.053679 4.122160 45 H 3.477928 4.499136 5.727345 6.171405 5.473636 46 H 3.346937 3.694051 4.747241 5.430533 5.199086 47 H 4.019278 4.765497 5.661203 5.960709 5.381071 48 H 2.680816 3.244657 3.959713 4.234879 3.810818 31 32 33 34 35 31 C 0.000000 32 H 6.557222 0.000000 33 H 3.133829 4.166303 0.000000 34 H 4.457829 5.179995 5.024740 0.000000 35 H 2.879321 7.155884 4.784008 3.481958 0.000000 36 H 7.911968 8.770008 8.592183 5.229048 5.204925 37 H 9.215217 8.448393 9.359739 5.647987 6.826998 38 H 11.107736 9.255229 11.009785 7.042574 8.951023 39 H 9.493538 7.708488 9.635651 5.055462 8.101744 40 H 7.180177 6.732667 7.698232 2.797831 5.653567 41 H 3.365952 5.430629 4.246424 3.171427 4.560810 42 H 3.387659 8.104911 4.887969 6.941157 6.119950 43 H 2.136527 8.081179 4.152315 6.577539 4.624918 44 H 2.872855 5.154581 2.715429 3.679280 2.535827 45 H 4.145115 4.600526 3.807842 2.593449 3.001043 46 H 4.235645 7.633145 6.306998 2.707692 3.066730 47 H 4.406670 8.723707 6.838713 3.909495 2.497075 48 H 3.028474 8.032338 5.746994 3.778081 2.478733 36 37 38 39 40 36 H 0.000000 37 H 2.318819 0.000000 38 H 4.714019 2.451272 0.000000 39 H 6.304061 4.955444 4.304374 0.000000 40 H 4.769604 4.300106 4.954872 2.465871 0.000000 41 H 8.228851 8.819326 10.100083 7.355155 5.463582 42 H 11.136436 12.292619 13.957893 11.588687 9.512621 43 H 9.791031 11.248799 13.211439 11.587971 9.280470 44 H 6.041211 7.153150 9.121628 8.393875 6.193834 45 H 4.855069 5.585491 7.416934 6.778944 4.702698 46 H 5.831918 6.912559 8.491642 6.419869 4.091393 47 H 5.387125 6.988496 8.888823 7.573968 5.193156 48 H 6.718680 8.137849 9.951571 8.123589 5.744223 41 42 43 44 45 41 H 0.000000 42 H 4.287081 0.000000 43 H 4.949939 2.519113 0.000000 44 H 4.505347 6.054109 4.604360 0.000000 45 H 4.568417 7.229811 6.130972 1.765429 0.000000 46 H 3.569020 6.376738 6.018566 4.798947 4.463489 47 H 4.960927 6.869322 5.941455 4.889195 4.833273 48 H 3.637433 5.126702 4.484890 4.411158 4.751036 46 47 48 46 H 0.000000 47 H 1.770526 0.000000 48 H 1.772643 1.766748 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): 0.2249843 0.0709560 0.0650436 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.0129013222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= 0.003796 0.002407 -0.003554 Rot= 1.000000 -0.000143 0.000047 -0.000060 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2430 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2469 1413. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82702859 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000190100 -0.000301830 -0.000046350 2 9 0.000036896 0.000094920 0.000021095 3 9 -0.000103885 0.000044962 0.000052800 4 8 0.000117102 0.000327209 -0.000679846 5 7 -0.000550825 -0.000370891 -0.000286914 6 7 0.000049338 0.000573914 -0.000454552 7 7 -0.000175146 -0.000335363 0.000386883 8 7 -0.000208177 -0.000447949 0.000217010 9 7 0.000023087 -0.000052749 -0.000113889 10 6 0.000974556 0.000057802 0.000383717 11 6 -0.000326304 0.000039557 -0.000152270 12 6 0.000009466 0.000254557 0.000069367 13 6 0.000363209 -0.000314823 0.000209247 14 6 0.000055856 -0.000124302 0.000057823 15 6 -0.000064501 0.000035118 -0.000026579 16 6 -0.000284795 0.000426134 0.000036991 17 6 0.000056093 0.000087666 0.000233938 18 6 -0.000143804 0.000040456 0.000073549 19 6 -0.000130259 0.000143726 0.000166611 20 6 -0.000053671 0.000014124 -0.000002988 21 6 0.000000920 -0.000035932 0.000153352 22 6 -0.000183532 0.000085198 0.000054060 23 6 0.000130871 -0.000080890 -0.000172005 24 6 -0.000015219 0.000029245 -0.000108060 25 6 0.000174412 -0.000042375 -0.000030925 26 6 0.000185999 0.000079039 0.000064322 27 6 -0.000013962 0.000009689 0.000054606 28 6 0.000146601 -0.000062975 -0.000166288 29 6 -0.000071548 0.000045247 0.000069649 30 6 -0.000001377 0.000011859 0.000011298 31 6 0.000065457 0.000054735 -0.000125265 32 1 0.000067021 0.000020625 0.000051823 33 1 -0.000102332 -0.000129811 -0.000022545 34 1 -0.000192808 -0.000043429 0.000027882 35 1 0.000030807 -0.000176741 0.000016041 36 1 -0.000013051 0.000018330 0.000025038 37 1 0.000017129 -0.000038799 0.000043778 38 1 -0.000048417 0.000014586 0.000021756 39 1 0.000025370 -0.000012511 -0.000052881 40 1 0.000043871 -0.000035196 0.000012198 41 1 -0.000033620 -0.000006870 0.000026839 42 1 0.000009757 -0.000006801 -0.000009295 43 1 -0.000004548 -0.000002843 -0.000003335 44 1 0.000011751 -0.000021602 -0.000012444 45 1 -0.000106408 0.000078593 -0.000038217 46 1 0.000019516 0.000036583 0.000025637 47 1 0.000029722 0.000029423 -0.000004858 48 1 -0.000006717 -0.000008614 -0.000057807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974556 RMS 0.000184223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727345 RMS 0.000159482 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.71D-06 DEPred=-3.44D-05 R= 1.66D-01 Trust test= 1.66D-01 RLast= 6.32D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00259 0.00529 0.00662 0.00762 Eigenvalues --- 0.00940 0.01094 0.01243 0.01455 0.01558 Eigenvalues --- 0.01655 0.01686 0.01761 0.01871 0.01921 Eigenvalues --- 0.02034 0.02056 0.02095 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02199 0.02203 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02337 0.02435 Eigenvalues --- 0.02466 0.02526 0.02811 0.04217 0.04369 Eigenvalues --- 0.04937 0.05328 0.05415 0.05428 0.05583 Eigenvalues --- 0.05930 0.06836 0.07843 0.09703 0.12824 Eigenvalues --- 0.15455 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16259 0.17192 Eigenvalues --- 0.18149 0.19045 0.20627 0.21904 0.21987 Eigenvalues --- 0.22363 0.22756 0.22975 0.23564 0.23581 Eigenvalues --- 0.23761 0.24109 0.24559 0.24925 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25202 0.25476 Eigenvalues --- 0.26447 0.26907 0.28314 0.28923 0.29270 Eigenvalues --- 0.29510 0.31984 0.32675 0.34350 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34952 0.35331 Eigenvalues --- 0.35578 0.35645 0.35664 0.35673 0.35721 Eigenvalues --- 0.35773 0.35934 0.36084 0.36201 0.36263 Eigenvalues --- 0.36794 0.37529 0.40744 0.41462 0.42165 Eigenvalues --- 0.42394 0.42731 0.43242 0.45155 0.45205 Eigenvalues --- 0.46248 0.46384 0.46428 0.46781 0.46975 Eigenvalues --- 0.47794 0.48056 0.48206 0.49213 0.50497 Eigenvalues --- 0.51102 0.51578 0.53141 0.53948 0.58597 Eigenvalues --- 0.62476 0.64230 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.19345774D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64432 0.55192 -0.07919 -0.03883 -0.07171 RFO-DIIS coefs: -0.00651 Iteration 1 RMS(Cart)= 0.01283137 RMS(Int)= 0.00003241 Iteration 2 RMS(Cart)= 0.00005694 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30554 -0.00002 -0.00007 -0.00012 -0.00019 3.30535 R2 3.25913 -0.00002 -0.00015 0.00015 0.00001 3.25914 R3 2.58351 0.00001 -0.00015 0.00019 0.00005 2.58355 R4 2.57382 -0.00012 0.00049 -0.00059 -0.00011 2.57372 R5 2.67984 -0.00036 0.00040 -0.00083 -0.00042 2.67942 R6 1.84553 0.00008 0.00044 -0.00048 -0.00004 1.84549 R7 2.57096 0.00034 -0.00004 0.00034 0.00030 2.57126 R8 2.54819 -0.00024 -0.00023 0.00005 -0.00018 2.54800 R9 2.75331 -0.00013 0.00045 -0.00069 -0.00024 2.75307 R10 2.49751 0.00007 -0.00003 0.00012 0.00009 2.49760 R11 2.57373 -0.00003 0.00011 -0.00021 -0.00010 2.57363 R12 2.50283 0.00041 0.00021 0.00008 0.00029 2.50311 R13 2.46250 0.00024 0.00018 -0.00004 0.00014 2.46264 R14 2.61594 0.00017 0.00015 -0.00006 0.00009 2.61603 R15 2.18617 -0.00003 0.00013 -0.00020 -0.00007 2.18610 R16 2.04000 0.00009 -0.00003 0.00016 0.00013 2.04013 R17 2.03819 0.00004 -0.00009 0.00016 0.00008 2.03826 R18 2.95180 0.00009 0.00015 -0.00009 0.00006 2.95187 R19 2.05812 -0.00002 -0.00009 0.00010 0.00001 2.05813 R20 2.05676 -0.00005 -0.00019 0.00021 0.00002 2.05677 R21 2.97612 0.00058 0.00102 -0.00065 0.00037 2.97649 R22 2.89627 0.00009 -0.00013 0.00025 0.00012 2.89639 R23 2.91496 -0.00003 0.00004 -0.00011 -0.00007 2.91489 R24 2.85446 0.00058 0.00056 -0.00002 0.00054 2.85500 R25 2.06139 -0.00013 -0.00024 0.00022 -0.00002 2.06136 R26 2.06166 -0.00000 0.00001 -0.00001 -0.00000 2.06165 R27 2.06309 -0.00004 -0.00006 0.00004 -0.00002 2.06307 R28 2.06163 0.00005 0.00000 0.00007 0.00007 2.06170 R29 2.59077 -0.00014 -0.00013 0.00008 -0.00005 2.59072 R30 2.03731 0.00002 0.00001 0.00001 0.00002 2.03733 R31 2.78384 -0.00003 0.00001 -0.00005 -0.00004 2.78380 R32 2.69942 -0.00008 -0.00023 0.00025 0.00002 2.69944 R33 2.65471 0.00012 0.00017 -0.00013 0.00003 2.65474 R34 2.65310 0.00017 0.00022 -0.00017 0.00005 2.65315 R35 2.61929 -0.00017 -0.00002 -0.00013 -0.00015 2.61914 R36 2.04604 -0.00001 -0.00006 0.00007 0.00001 2.04605 R37 2.65296 0.00017 0.00016 -0.00009 0.00007 2.65303 R38 2.04582 0.00003 -0.00003 0.00007 0.00004 2.04586 R39 2.65076 0.00007 0.00014 -0.00015 -0.00001 2.65075 R40 2.62179 -0.00014 -0.00004 -0.00004 -0.00009 2.62171 R41 2.04605 0.00005 -0.00001 0.00007 0.00006 2.04611 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04405 R43 2.64339 -0.00002 -0.00002 0.00000 -0.00001 2.64337 R44 2.63827 0.00007 0.00003 0.00005 0.00007 2.63834 R45 2.61538 0.00009 -0.00007 0.00015 0.00009 2.61547 R46 2.04140 -0.00001 0.00004 -0.00008 -0.00004 2.04136 R47 2.61532 0.00002 -0.00001 -0.00002 -0.00003 2.61529 R48 2.63119 -0.00005 -0.00007 0.00009 0.00002 2.63122 R49 2.04491 0.00001 0.00002 -0.00003 -0.00001 2.04490 R50 2.61643 -0.00004 0.00004 -0.00010 -0.00007 2.61636 R51 2.04553 0.00000 -0.00003 0.00005 0.00002 2.04555 A1 1.55909 0.00034 0.00028 0.00020 0.00047 1.55957 A2 1.87313 -0.00029 -0.00047 -0.00043 -0.00090 1.87223 A3 1.90688 -0.00030 0.00027 -0.00093 -0.00066 1.90622 A4 2.11507 0.00049 -0.00003 0.00106 0.00103 2.11610 A5 2.26123 -0.00020 -0.00023 -0.00014 -0.00037 2.26085 A6 1.79392 0.00063 -0.00034 0.00166 0.00132 1.79524 A7 1.79194 0.00051 -0.00035 0.00145 0.00110 1.79304 A8 1.96638 0.00018 0.00023 0.00003 0.00026 1.96664 A9 2.00376 -0.00073 0.00038 -0.00191 -0.00153 2.00223 A10 2.12523 0.00036 -0.00020 0.00097 0.00076 2.12600 A11 2.15418 0.00036 -0.00017 0.00093 0.00076 2.15494 A12 1.92827 -0.00011 0.00005 -0.00027 -0.00022 1.92804 A13 2.15107 -0.00010 -0.00010 -0.00006 -0.00016 2.15091 A14 2.20377 0.00021 0.00004 0.00035 0.00039 2.20416 A15 1.98726 -0.00022 0.00001 -0.00033 -0.00032 1.98694 A16 1.89204 -0.00000 -0.00012 -0.00060 -0.00073 1.89131 A17 1.85330 0.00016 0.00005 0.00093 0.00097 1.85428 A18 1.92955 0.00001 0.00030 -0.00086 -0.00057 1.92899 A19 1.90721 0.00012 -0.00003 0.00076 0.00073 1.90794 A20 1.89090 -0.00006 -0.00023 0.00021 -0.00002 1.89088 A21 1.91269 0.00027 0.00012 0.00063 0.00075 1.91344 A22 1.92458 0.00005 0.00106 -0.00059 0.00047 1.92505 A23 1.86797 -0.00024 -0.00097 0.00038 -0.00059 1.86738 A24 1.89917 -0.00005 0.00020 0.00013 0.00033 1.89949 A25 1.92628 -0.00027 -0.00057 -0.00025 -0.00083 1.92545 A26 1.93312 0.00024 0.00016 -0.00028 -0.00012 1.93300 A27 1.96142 -0.00033 0.00018 -0.00045 -0.00027 1.96115 A28 1.93336 0.00066 0.00178 0.00010 0.00188 1.93524 A29 1.87843 -0.00008 -0.00039 -0.00029 -0.00069 1.87775 A30 1.91249 -0.00011 0.00029 -0.00019 0.00010 1.91260 A31 1.89304 0.00012 -0.00073 0.00019 -0.00054 1.89249 A32 1.88272 -0.00027 -0.00126 0.00069 -0.00057 1.88215 A33 1.93624 -0.00008 0.00026 -0.00055 -0.00030 1.93594 A34 1.91796 -0.00000 -0.00026 0.00036 0.00010 1.91806 A35 1.93324 0.00005 0.00001 0.00011 0.00011 1.93336 A36 1.89225 0.00003 -0.00003 0.00008 0.00006 1.89231 A37 1.89655 0.00001 0.00016 -0.00022 -0.00006 1.89650 A38 1.88636 -0.00001 -0.00014 0.00023 0.00009 1.88645 A39 1.98023 -0.00040 -0.00038 -0.00009 -0.00048 1.97975 A40 2.13677 -0.00020 -0.00038 0.00041 0.00002 2.13680 A41 2.16599 0.00060 0.00072 -0.00035 0.00036 2.16635 A42 1.93139 -0.00018 -0.00005 -0.00029 -0.00035 1.93104 A43 2.10086 0.00008 -0.00001 0.00010 0.00009 2.10094 A44 2.25076 0.00010 0.00007 0.00015 0.00022 2.25098 A45 1.98761 0.00007 -0.00009 0.00020 0.00011 1.98772 A46 2.09041 -0.00002 0.00014 -0.00019 -0.00005 2.09036 A47 2.20506 -0.00005 -0.00006 0.00001 -0.00005 2.20501 A48 2.11486 -0.00005 -0.00013 0.00008 -0.00005 2.11480 A49 2.09801 -0.00001 0.00002 0.00001 0.00002 2.09803 A50 2.07031 0.00006 0.00012 -0.00009 0.00003 2.07035 A51 2.11106 -0.00003 -0.00006 0.00005 -0.00001 2.11105 A52 2.09896 0.00007 0.00012 0.00002 0.00014 2.09910 A53 2.07305 -0.00004 -0.00005 -0.00007 -0.00013 2.07292 A54 2.09203 -0.00005 -0.00018 0.00018 0.00000 2.09203 A55 2.09719 -0.00002 -0.00016 0.00014 -0.00002 2.09717 A56 2.09394 0.00007 0.00035 -0.00032 0.00002 2.09396 A57 2.09616 -0.00010 -0.00015 0.00007 -0.00008 2.09608 A58 2.09694 -0.00001 -0.00021 0.00029 0.00008 2.09702 A59 2.09008 0.00010 0.00036 -0.00036 0.00000 2.09008 A60 2.09229 -0.00006 -0.00027 0.00029 0.00002 2.09231 A61 2.09350 0.00007 0.00033 -0.00033 0.00001 2.09351 A62 2.09739 -0.00001 -0.00006 0.00004 -0.00003 2.09736 A63 2.11055 -0.00003 0.00003 -0.00008 -0.00004 2.11051 A64 2.08517 0.00007 0.00019 -0.00007 0.00012 2.08529 A65 2.08743 -0.00004 -0.00023 0.00015 -0.00008 2.08736 A66 2.10067 -0.00005 -0.00031 0.00043 0.00012 2.10079 A67 2.14908 0.00010 0.00040 -0.00050 -0.00010 2.14898 A68 2.03339 -0.00005 -0.00010 0.00008 -0.00002 2.03337 A69 2.09272 0.00002 0.00004 -0.00009 -0.00005 2.09268 A70 2.09110 -0.00005 0.00009 -0.00023 -0.00013 2.09097 A71 2.09936 0.00003 -0.00014 0.00031 0.00018 2.09954 A72 2.06399 0.00003 -0.00015 0.00020 0.00005 2.06404 A73 2.07132 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14787 -0.00003 0.00007 -0.00004 0.00003 2.14790 A75 2.05472 0.00003 -0.00008 0.00010 0.00002 2.05474 A76 2.10853 -0.00003 0.00023 -0.00030 -0.00007 2.10846 A77 2.11994 0.00000 -0.00014 0.00020 0.00005 2.11999 A78 2.08087 -0.00001 0.00003 -0.00008 -0.00005 2.08083 A79 2.11662 0.00000 -0.00018 0.00025 0.00007 2.11669 A80 2.08569 0.00001 0.00015 -0.00017 -0.00002 2.08566 A81 2.08230 -0.00001 0.00008 -0.00017 -0.00009 2.08221 A82 2.04409 -0.00005 -0.00012 0.00014 0.00003 2.04412 A83 2.15679 0.00005 0.00004 0.00003 0.00007 2.15685 A84 3.13876 0.00025 0.00204 0.00263 0.00467 3.14343 A85 3.14088 0.00008 -0.00040 0.00365 0.00325 3.14413 D1 -0.00342 0.00015 0.00019 0.00476 0.00495 0.00153 D2 3.11758 0.00004 -0.00204 0.00274 0.00070 3.11828 D3 0.00912 -0.00011 0.00023 -0.00435 -0.00413 0.00499 D4 -3.11402 -0.00005 0.00003 -0.00210 -0.00207 -3.11609 D5 1.31798 0.00020 0.00325 -0.00168 0.00157 1.31955 D6 -0.77220 0.00006 0.00227 -0.00187 0.00040 -0.77180 D7 -2.87617 -0.00011 0.00206 -0.00142 0.00065 -2.87553 D8 -0.00294 -0.00003 0.00000 -0.00080 -0.00080 -0.00374 D9 -3.14083 -0.00002 -0.00027 0.00042 0.00016 -3.14067 D10 0.00319 -0.00000 -0.00020 0.00045 0.00025 0.00344 D11 -3.12629 -0.00002 0.00062 -0.00098 -0.00035 -3.12664 D12 3.14067 -0.00002 0.00010 -0.00091 -0.00081 3.13987 D13 0.01119 -0.00003 0.00092 -0.00233 -0.00141 0.00978 D14 -1.62494 -0.00010 -0.00008 -0.00003 -0.00010 -1.62504 D15 2.50290 0.00004 -0.00038 0.00177 0.00140 2.50430 D16 0.47438 0.00003 -0.00007 0.00135 0.00128 0.47566 D17 1.52120 -0.00008 -0.00040 0.00147 0.00107 1.52226 D18 -0.63415 0.00006 -0.00071 0.00327 0.00257 -0.63158 D19 -2.66267 0.00005 -0.00040 0.00284 0.00245 -2.66023 D20 0.00184 0.00005 0.00019 0.00092 0.00111 0.00295 D21 3.13743 -0.00002 -0.00006 -0.00014 -0.00019 3.13724 D22 -0.00001 -0.00005 -0.00031 -0.00066 -0.00097 -0.00098 D23 -3.13549 0.00002 -0.00005 0.00041 0.00036 -3.13513 D24 -0.00192 0.00003 0.00029 0.00010 0.00040 -0.00152 D25 3.12712 0.00004 -0.00056 0.00157 0.00101 3.12813 D26 -0.00328 -0.00014 -0.00055 -0.00381 -0.00436 -0.00764 D27 -3.12388 -0.00002 0.00174 -0.00176 -0.00002 -3.12390 D28 0.01066 0.00005 0.00074 0.00036 0.00109 0.01175 D29 3.13740 0.00005 0.00030 0.00143 0.00173 3.13913 D30 0.94319 -0.00001 0.00134 0.00701 0.00835 0.95154 D31 3.04886 0.00019 0.00284 0.00674 0.00958 3.05844 D32 -1.10973 0.00028 0.00280 0.00632 0.00912 -1.10061 D33 3.07802 -0.00016 0.00142 0.00532 0.00674 3.08475 D34 -1.09949 0.00003 0.00291 0.00505 0.00796 -1.09153 D35 1.02510 0.00013 0.00287 0.00463 0.00750 1.03260 D36 -1.12554 -0.00016 0.00129 0.00552 0.00682 -1.11873 D37 0.98013 0.00004 0.00279 0.00526 0.00805 0.98818 D38 3.10472 0.00013 0.00275 0.00483 0.00758 3.11231 D39 -1.09977 0.00016 0.00465 0.00063 0.00529 -1.09448 D40 1.04597 0.00027 0.00647 0.00014 0.00661 1.05258 D41 3.10031 0.00026 0.00571 0.00086 0.00656 3.10687 D42 3.08508 -0.00017 0.00374 0.00014 0.00388 3.08895 D43 -1.05237 -0.00006 0.00555 -0.00035 0.00520 -1.04717 D44 1.00196 -0.00007 0.00479 0.00037 0.00515 1.00712 D45 0.96466 0.00005 0.00422 0.00055 0.00477 0.96943 D46 3.11039 0.00015 0.00603 0.00006 0.00610 3.11649 D47 -1.11846 0.00015 0.00527 0.00078 0.00605 -1.11241 D48 -0.02117 0.00009 0.00771 -0.00206 0.00564 -0.01553 D49 3.13056 0.00013 0.00846 -0.00254 0.00592 3.13649 D50 2.05911 0.00012 0.00695 -0.00122 0.00573 2.06484 D51 -1.07234 0.00016 0.00771 -0.00170 0.00601 -1.06633 D52 -2.11970 0.00004 0.00693 -0.00142 0.00551 -2.11419 D53 1.03204 0.00008 0.00769 -0.00189 0.00579 1.03783 D54 1.03252 0.00025 0.00212 -0.00129 0.00083 1.03335 D55 3.12483 0.00024 0.00208 -0.00131 0.00078 3.12560 D56 -1.07527 0.00026 0.00175 -0.00072 0.00102 -1.07424 D57 -1.12490 -0.00028 -0.00051 -0.00097 -0.00148 -1.12638 D58 0.96741 -0.00029 -0.00055 -0.00099 -0.00153 0.96588 D59 3.05050 -0.00028 -0.00089 -0.00040 -0.00129 3.04921 D60 3.10709 0.00003 0.00126 -0.00180 -0.00054 3.10655 D61 -1.08379 0.00002 0.00123 -0.00182 -0.00059 -1.08438 D62 0.99930 0.00003 0.00089 -0.00123 -0.00034 0.99895 D63 2.33906 0.00008 0.00174 -0.00431 -0.00257 2.33650 D64 -0.82535 -0.00005 -0.00075 -0.00654 -0.00729 -0.83264 D65 -1.77030 0.00003 0.00341 -0.00494 -0.00153 -1.77183 D66 1.34847 -0.00009 0.00092 -0.00718 -0.00625 1.34222 D67 0.28735 -0.00003 0.00197 -0.00443 -0.00245 0.28490 D68 -2.87706 -0.00016 -0.00052 -0.00666 -0.00718 -2.88424 D69 -0.01300 0.00006 -0.00058 0.00325 0.00267 -0.01033 D70 -3.13860 0.00006 -0.00011 0.00209 0.00198 -3.13661 D71 3.10811 -0.00001 -0.00036 0.00075 0.00039 3.10850 D72 -0.01748 -0.00001 0.00011 -0.00041 -0.00030 -0.01778 D73 2.86778 0.00005 -0.00047 0.00317 0.00270 2.87047 D74 -0.27657 0.00005 -0.00052 0.00329 0.00277 -0.27380 D75 -0.29067 0.00005 -0.00097 0.00440 0.00342 -0.28725 D76 2.84817 0.00005 -0.00102 0.00451 0.00350 2.85166 D77 3.12908 0.00000 0.00004 0.00009 0.00013 3.12922 D78 -0.02852 0.00001 0.00029 -0.00003 0.00026 -0.02826 D79 -0.00980 0.00000 0.00009 -0.00003 0.00006 -0.00974 D80 3.11579 0.00001 0.00033 -0.00015 0.00018 3.11597 D81 -3.13103 -0.00001 -0.00007 -0.00011 -0.00018 -3.13121 D82 0.00231 -0.00001 -0.00023 0.00010 -0.00013 0.00217 D83 0.00788 -0.00001 -0.00011 0.00000 -0.00011 0.00777 D84 3.14121 -0.00001 -0.00028 0.00021 -0.00006 3.14115 D85 0.00547 0.00000 0.00002 0.00004 0.00006 0.00553 D86 3.13827 0.00001 0.00010 -0.00004 0.00006 3.13833 D87 -3.12035 -0.00001 -0.00022 0.00015 -0.00007 -3.12041 D88 0.01245 -0.00000 -0.00014 0.00008 -0.00006 0.01239 D89 3.13958 -0.00000 -0.00008 0.00004 -0.00004 3.13954 D90 0.00093 -0.00001 -0.00011 -0.00002 -0.00013 0.00080 D91 0.00677 -0.00000 -0.00015 0.00010 -0.00005 0.00672 D92 -3.13189 -0.00001 -0.00018 0.00005 -0.00013 -3.13202 D93 -3.14146 -0.00000 0.00005 -0.00006 -0.00001 -3.14147 D94 0.00291 0.00000 0.00021 -0.00023 -0.00002 0.00289 D95 -0.00281 0.00000 0.00009 -0.00001 0.00008 -0.00274 D96 3.14156 0.00001 0.00024 -0.00017 0.00006 -3.14156 D97 -0.00167 0.00000 0.00003 0.00002 0.00004 -0.00163 D98 -3.13500 0.00000 0.00019 -0.00020 -0.00001 -3.13500 D99 3.13713 -0.00000 -0.00013 0.00018 0.00006 3.13719 D100 0.00381 -0.00000 0.00004 -0.00003 0.00001 0.00381 D101 -3.13267 0.00001 0.00031 -0.00034 -0.00003 -3.13270 D102 0.01119 0.00003 0.00093 -0.00091 0.00003 0.01122 D103 -0.00057 -0.00003 -0.00039 0.00010 -0.00029 -0.00086 D104 -3.13989 -0.00001 0.00023 -0.00047 -0.00024 -3.14013 D105 -0.00773 0.00004 0.00073 -0.00055 0.00017 -0.00756 D106 3.13418 -0.00002 -0.00043 0.00037 -0.00006 3.13412 D107 -3.13954 0.00008 0.00146 -0.00101 0.00044 -3.13910 D108 0.00237 0.00002 0.00030 -0.00009 0.00021 0.00258 D109 3.14056 0.00001 0.00012 -0.00005 0.00007 3.14064 D110 -0.00137 0.00002 0.00014 0.00012 0.00027 -0.00111 D111 -0.00331 -0.00001 -0.00050 0.00052 0.00002 -0.00329 D112 3.13794 0.00000 -0.00048 0.00069 0.00021 3.13815 D113 -3.14039 0.00001 0.00024 -0.00017 0.00007 -3.14032 D114 0.00099 0.00000 -0.00003 0.00016 0.00013 0.00112 D115 0.00155 -0.00000 0.00022 -0.00035 -0.00012 0.00143 D116 -3.14026 -0.00001 -0.00005 -0.00001 -0.00006 -3.14032 D117 0.00021 -0.00001 -0.00032 0.00035 0.00003 0.00024 D118 -3.14092 -0.00002 -0.00055 0.00058 0.00003 -3.14089 D119 -3.14116 -0.00000 -0.00005 0.00001 -0.00004 -3.14120 D120 0.00090 -0.00001 -0.00028 0.00024 -0.00003 0.00086 D121 3.13969 -0.00006 -0.00108 0.00077 -0.00031 3.13938 D122 -0.00222 0.00000 0.00006 -0.00014 -0.00008 -0.00230 D123 -0.00237 -0.00005 -0.00085 0.00054 -0.00031 -0.00267 D124 3.13891 0.00001 0.00029 -0.00037 -0.00008 3.13883 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.068321 0.001800 NO RMS Displacement 0.012834 0.001200 NO Predicted change in Energy=-1.590847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945940 8.038707 6.747038 2 9 0 -1.994953 10.803333 2.727823 3 9 0 2.432454 9.292430 -0.050527 4 8 0 1.109545 8.451660 4.492123 5 7 0 1.103320 11.291607 5.067418 6 7 0 2.108125 11.105981 5.965909 7 7 0 2.628576 12.780914 4.540866 8 7 0 -0.482022 7.371607 6.513488 9 7 0 3.736392 4.060957 11.960277 10 6 0 2.995339 12.017709 5.607537 11 6 0 1.435528 12.295832 4.231233 12 6 0 -0.102846 10.475327 5.103341 13 6 0 -0.041867 9.217572 4.179021 14 6 0 -1.344826 8.360589 4.399920 15 6 0 -1.404189 7.132110 3.469007 16 6 0 -1.456858 7.911936 5.838211 17 6 0 -2.159021 7.314557 8.100118 18 6 0 -0.851059 7.030497 7.803394 19 6 0 2.963515 4.565874 11.263151 20 6 0 0.132250 6.404476 8.704116 21 6 0 -0.089273 6.339348 10.089840 22 6 0 0.832121 5.736371 10.931518 23 6 0 2.009316 5.186271 10.399916 24 6 0 2.246242 5.251309 9.018883 25 6 0 1.315789 5.855260 8.185678 26 6 0 0.087291 9.641143 2.711679 27 6 0 1.211603 9.272447 1.965579 28 6 0 1.323291 9.669106 0.644302 29 6 0 0.362083 10.428229 -0.000008 30 6 0 -0.763017 10.803691 0.729308 31 6 0 -0.874176 10.408701 2.051626 32 1 0 3.929957 12.140047 6.133880 33 1 0 0.792451 12.641142 3.437133 34 1 0 0.925482 7.979467 5.326916 35 1 0 -2.201011 9.000325 4.181771 36 1 0 -2.703677 7.127206 9.011474 37 1 0 -0.981620 6.775384 10.520973 38 1 0 0.649773 5.696067 11.997914 39 1 0 3.153060 4.828055 8.605493 40 1 0 1.500277 5.897423 7.120696 41 1 0 1.988138 8.677136 2.423318 42 1 0 0.486394 10.717158 -1.035399 43 1 0 -1.550404 11.396846 0.282200 44 1 0 -0.950964 11.104404 4.836646 45 1 0 -0.224284 10.156934 6.137019 46 1 0 -0.544221 6.480128 3.629045 47 1 0 -2.312585 6.559719 3.666647 48 1 0 -1.418858 7.440018 2.422454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970073 0.000000 3 F 8.758187 5.440955 0.000000 4 O 4.658555 4.275632 4.805481 0.000000 5 N 5.458845 3.912980 5.653023 2.897638 0.000000 6 N 5.963381 5.235651 6.292190 3.196033 1.360653 7 N 7.644014 5.345557 5.769651 4.588276 2.195837 8 N 2.563291 5.328881 7.434381 2.790254 4.468874 9 N 9.362366 12.788516 13.165408 9.052730 10.330870 10 C 7.240836 5.888164 6.305368 4.185340 2.097305 11 C 6.606788 4.031872 5.324260 3.866780 1.348345 12 C 4.089259 3.054627 5.864243 2.436946 1.456860 13 C 4.051922 2.904334 4.900709 1.417887 2.530282 14 C 2.859395 3.030770 5.911231 2.457791 3.876834 15 C 3.734220 3.791600 5.636837 3.017753 5.113114 16 C 1.749115 4.280682 7.190949 2.947826 4.309386 17 C 1.724662 6.407810 9.561728 4.999416 5.971354 18 C 2.553606 6.426835 8.808057 4.102217 5.427911 19 C 8.208380 11.676649 12.272802 8.023924 9.331823 20 C 3.997013 7.719521 9.501315 4.784031 6.168679 21 C 4.714095 8.818054 10.858492 6.101923 7.153452 22 C 6.089693 10.048237 11.653837 6.993967 8.082194 23 C 6.784870 10.317294 11.236162 6.809873 8.156684 24 C 6.315823 9.401604 9.930737 5.659142 7.307910 25 C 4.999946 8.076672 8.994229 4.519533 6.270770 26 C 5.296453 2.384678 3.640216 2.372731 3.050550 27 C 6.455202 3.634093 2.357023 2.658482 3.702721 28 C 7.624167 4.079005 1.361952 4.041483 4.716445 29 C 7.885142 3.624553 2.361997 4.964349 5.193618 30 C 6.973045 2.347707 3.619819 4.816358 4.747681 31 C 5.652962 1.367157 4.074176 3.704212 3.712818 32 H 8.029627 6.963662 6.971249 4.924864 3.138004 33 H 6.790688 3.413251 5.105609 4.331895 2.139092 34 H 4.124096 4.822701 5.736875 0.976589 3.327047 35 H 2.839054 2.325352 6.282250 3.370035 4.117396 36 H 2.452997 7.314401 10.638980 6.059651 6.884114 37 H 4.438144 8.830878 11.390700 6.597720 7.381362 38 H 6.781505 10.909323 12.699476 8.008844 8.918943 39 H 7.138623 9.836310 9.766094 5.850323 7.648327 40 H 4.949097 7.455328 7.988834 3.685946 5.785391 41 H 6.591454 4.525312 2.587646 2.258920 3.822255 42 H 8.917474 4.508475 2.605182 6.006188 6.160760 43 H 7.417463 2.555573 4.516905 5.785577 5.472809 44 H 4.126503 2.372276 6.214115 3.376603 2.075664 45 H 3.502345 3.895602 6.789061 2.718960 2.047941 46 H 4.233120 4.648325 5.505351 2.714182 5.285229 47 H 3.475249 4.357814 6.618194 3.996477 6.001778 48 H 4.625196 3.425934 4.937577 3.420493 5.309610 6 7 8 9 10 6 N 0.000000 7 N 2.259871 0.000000 8 N 4.577582 6.544285 0.000000 9 N 9.392341 11.502720 7.643489 0.000000 10 C 1.321675 1.361905 5.873589 10.208641 0.000000 11 C 2.208445 1.324591 5.756186 11.525852 2.098708 12 C 2.455635 3.618395 3.430068 10.144035 3.497414 13 C 3.373652 4.467618 3.008498 10.070445 4.371046 14 C 4.681065 5.945340 2.487909 10.072965 5.802577 15 C 5.861955 7.022895 3.190081 10.390342 6.913626 16 C 4.788250 6.486973 1.303173 8.903907 6.060745 17 C 6.094119 8.091380 2.309323 7.761613 7.409455 18 C 5.361221 7.471228 1.384341 6.866043 6.669995 19 C 8.459638 10.620178 6.504088 1.156834 9.355042 20 C 5.788438 8.013941 2.472149 5.393005 7.021001 21 C 6.675041 8.925895 3.743007 4.829628 7.864455 22 C 7.424162 9.679528 4.890803 3.507156 8.513488 23 C 7.396834 9.612000 5.107521 2.585314 8.402837 24 C 6.604311 8.768910 4.268032 3.505606 7.614630 25 C 5.755454 7.935537 2.885767 4.829745 6.887922 26 C 4.101162 4.434210 4.464153 11.401358 4.742447 27 C 4.490906 4.577036 5.212009 11.551111 4.897146 28 C 5.567771 5.154642 6.556295 12.857903 5.739807 29 C 6.253013 5.593895 7.244383 13.963400 6.395706 30 C 5.979701 5.471772 6.731634 13.850768 6.276639 31 C 4.970104 4.908461 5.411649 12.638535 5.496049 32 H 2.101566 2.154529 6.507510 9.962734 1.079590 33 H 3.237657 2.146886 6.233478 12.447102 3.154685 34 H 3.403241 5.154833 1.938689 8.201061 4.546477 35 H 5.117186 6.143836 3.323334 10.961535 6.175716 36 H 6.946910 8.965694 3.351927 7.718277 8.245154 37 H 7.003514 9.212035 4.082281 5.630217 8.212187 38 H 8.232803 10.474649 5.845282 3.493167 9.289873 39 H 6.889967 8.946745 4.905095 3.490457 7.791260 40 H 5.369553 7.437139 2.543900 5.638649 6.479410 41 H 4.296934 4.662100 4.953341 10.738672 4.723679 42 H 7.197187 6.320029 8.313618 14.958445 7.219061 43 H 6.765647 6.125011 7.494862 14.769664 7.029116 44 H 3.260868 3.963745 4.118918 11.060179 4.123312 45 H 2.523906 4.191872 2.822447 9.314409 3.756169 46 H 5.821889 7.113225 3.019705 9.673958 6.863506 47 H 6.745205 7.992660 3.480608 10.564953 7.856893 48 H 6.199594 7.028127 4.197488 11.356263 7.112323 11 12 13 14 15 11 C 0.000000 12 C 2.537993 0.000000 13 C 3.414836 1.562060 0.000000 14 C 4.821303 2.551359 1.575093 0.000000 15 C 5.942137 3.942288 2.590210 1.542493 0.000000 16 C 5.492433 2.990711 2.541613 1.510802 2.494801 17 C 7.259625 4.816533 4.845494 3.930466 4.695769 18 C 6.761107 4.440378 4.309776 3.687355 4.370719 19 C 10.561007 9.070141 8.991970 8.947939 9.295756 20 C 7.510878 5.439915 5.331070 4.953205 5.504222 21 C 8.492821 6.478555 6.574512 6.167416 6.796536 22 C 9.395980 7.569644 7.647145 7.367998 7.914432 23 C 9.430150 7.777470 7.691441 7.571428 7.967170 24 C 8.555943 6.938303 6.662654 6.625574 6.903926 25 C 7.558634 5.732220 5.403857 5.261893 5.592460 26 C 3.342777 2.540091 1.532705 2.557525 3.015510 27 C 3.784730 3.608358 2.544312 3.645934 3.699149 28 C 4.447286 4.750462 3.815990 4.789127 4.674875 29 C 4.748013 5.124700 4.369571 5.152479 5.100802 30 C 4.395857 4.435743 3.864757 4.447542 4.625749 31 C 3.694142 3.148390 2.576303 3.151311 3.609145 32 H 3.141100 4.482946 5.304500 6.716715 7.786789 33 H 1.078602 2.875511 3.601016 4.880373 5.930908 34 H 4.482374 2.708645 1.945850 2.481709 3.097936 35 H 4.907874 2.725293 2.170047 1.090826 2.152483 36 H 8.166909 5.766084 5.899785 4.963279 5.692770 37 H 8.710843 6.619105 6.860596 6.333411 7.073616 38 H 10.222311 8.422760 8.603165 8.295036 8.889501 39 H 8.823364 7.399842 7.004932 7.099058 7.242974 40 H 7.020885 5.253278 4.696281 4.643751 4.826511 41 H 4.082756 3.845547 2.737789 3.887905 3.871492 42 H 5.579469 6.171695 5.451421 6.200764 6.059418 43 H 5.031782 5.117424 4.712763 5.120228 5.325889 44 H 2.735209 1.089114 2.195236 2.806132 4.225514 45 H 3.310873 1.088398 2.179319 2.738610 4.202383 46 H 6.172880 4.281352 2.836976 2.184343 1.090980 47 H 6.875325 4.720066 3.533111 2.171953 1.091731 48 H 5.915922 4.258186 2.853302 2.182500 1.091007 16 17 18 19 20 16 C 0.000000 17 C 2.442563 0.000000 18 C 2.237380 1.370949 0.000000 19 C 7.756661 6.618188 5.709225 0.000000 20 C 3.607091 2.538303 1.473125 4.236175 0.000000 21 C 4.734941 3.032142 2.507158 3.720401 1.404829 22 C 5.992852 4.410717 3.780610 2.454157 2.428478 23 C 6.344506 5.214758 4.280752 1.428483 2.807692 24 C 5.559547 4.950502 3.773089 2.453780 2.428547 25 C 4.174696 3.769772 2.494505 3.721338 1.403988 26 C 3.892269 6.284440 5.798407 10.351748 6.810824 27 C 4.895810 7.268219 6.584907 10.567207 7.402576 28 C 6.147648 8.559182 7.933641 11.895094 8.777072 29 C 6.612495 9.036756 8.597057 12.961227 9.591933 30 C 5.911392 8.273555 8.017944 12.796845 9.151620 31 C 4.572919 6.914392 6.670505 11.563680 7.829581 32 H 6.854350 8.014182 7.193948 9.198452 7.343396 33 H 5.761073 7.669884 7.296896 11.452948 8.189809 34 H 2.437525 4.200823 3.192113 7.144584 3.809894 35 H 2.117109 4.265796 4.338058 9.822557 5.712630 36 H 3.498564 1.078109 2.213821 6.614192 2.942667 37 H 4.842092 2.745455 2.732648 4.582232 2.163157 38 H 6.876765 5.069680 4.650505 2.677800 3.408633 39 H 6.198347 5.886960 4.639728 2.677277 3.408830 40 H 3.801010 4.044502 2.697909 4.590645 2.153095 41 H 4.910705 7.161118 6.302196 9.797779 6.932368 42 H 7.674114 10.101167 9.669773 13.972428 10.657523 43 H 6.559163 8.840551 8.724818 13.697406 9.933970 44 H 3.383920 5.145152 5.040664 9.968725 6.182232 45 H 2.578476 3.959302 3.597813 8.227955 4.560487 46 H 2.786287 4.826422 4.221640 8.616737 5.120516 47 H 2.697490 4.499892 4.412524 9.461476 5.601555 48 H 3.448413 5.727080 5.426290 10.277345 6.552676 21 22 23 24 25 21 C 0.000000 22 C 1.385990 0.000000 23 C 2.414499 1.403923 0.000000 24 C 2.790234 2.427591 1.402717 0.000000 25 C 2.415445 2.790646 2.414824 1.387347 0.000000 26 C 8.085189 9.130595 9.091151 7.982013 6.768070 27 C 8.734928 9.645512 9.405913 8.184689 7.097721 28 C 10.114387 11.024267 10.758180 9.513274 8.450907 29 C 10.896225 11.905156 11.762224 10.568395 9.424811 30 C 10.392490 11.502490 11.522234 10.421211 9.187266 31 C 9.043705 10.178143 10.260714 9.212947 7.947098 32 H 8.090238 8.580267 8.381105 7.655903 7.109311 33 H 9.205898 10.190350 10.273081 9.374384 8.298841 34 H 5.138595 6.037529 5.891686 4.776806 3.582892 35 H 6.815095 8.087791 8.422540 7.565107 6.187939 36 H 2.935763 4.257095 5.282736 5.293463 4.296033 37 H 1.082722 2.130200 3.389046 3.872748 3.402693 38 H 2.144935 1.082624 2.159131 3.408980 3.873249 39 H 3.872985 3.409133 2.157875 1.082753 2.146382 40 H 3.396731 3.872303 3.393838 2.139403 1.081665 41 H 8.279882 9.076009 8.707049 7.436692 6.451343 42 H 11.969443 12.966683 12.793609 11.578479 10.457256 43 H 11.131173 12.293306 12.393991 11.336304 10.069221 44 H 7.144531 8.315205 8.645086 7.872227 6.626289 45 H 5.496998 6.606405 6.918724 6.202725 5.007318 46 H 6.478323 7.468173 7.351143 6.192499 4.961149 47 H 6.800669 7.958984 8.118011 7.151314 5.838065 48 H 7.859267 8.965126 8.970599 7.857244 6.573013 26 27 28 29 30 26 C 0.000000 27 C 1.398814 0.000000 28 C 2.408844 1.384047 0.000000 29 C 2.836946 2.433321 1.383953 0.000000 30 C 2.450375 2.787866 2.376382 1.392381 0.000000 31 C 1.396151 2.376753 2.712273 2.395396 1.384520 32 H 5.720320 5.743458 6.560161 7.299632 7.281432 33 H 3.165996 3.699901 4.112747 4.110491 3.623261 34 H 3.209859 3.612790 4.993997 5.889820 5.653783 35 H 2.794306 4.078173 5.038022 5.108389 4.152042 36 H 7.334629 8.341229 9.627424 10.074842 9.266982 37 H 8.386907 9.178253 10.546795 11.217837 10.590172 38 H 10.105155 10.665546 12.047538 12.900630 12.452520 39 H 8.203766 8.222550 9.495493 10.639838 10.633821 40 H 5.954107 6.168415 7.496706 8.516344 8.369217 41 H 2.150739 1.080243 2.142644 3.403365 3.867914 42 H 3.918889 3.408664 2.149467 1.082112 2.163956 43 H 3.415686 3.869822 3.372585 2.162283 1.082459 44 H 2.781114 4.034327 4.980770 5.057127 4.122618 45 H 3.477941 4.499445 5.727382 6.170943 5.472830 46 H 3.351474 3.694196 4.750355 5.438650 5.210522 47 H 4.020764 4.761557 5.658839 5.963521 5.388916 48 H 2.682739 3.238187 3.956013 4.239042 3.822455 31 32 33 34 35 31 C 0.000000 32 H 6.537741 0.000000 33 H 3.111441 4.167432 0.000000 34 H 4.457295 5.195044 5.031917 0.000000 35 H 2.877765 7.159424 4.771881 3.482595 0.000000 36 H 7.909157 8.798535 8.584851 5.241480 5.204544 37 H 9.216419 8.494104 9.366709 5.662604 6.828086 38 H 11.111255 9.309747 11.024581 7.056354 8.951937 39 H 9.503442 7.757426 9.660680 5.063848 8.102051 40 H 7.189237 6.771079 7.716696 2.807658 5.653743 41 H 3.365905 5.434215 4.262726 3.169679 4.554731 42 H 3.387627 8.079684 4.878414 6.940231 6.114616 43 H 2.136488 8.051638 4.121995 6.577055 4.623122 44 H 2.871626 5.155459 2.712876 3.677859 2.533502 45 H 4.144416 4.603311 3.807154 2.592218 3.011344 46 H 4.246270 7.637221 6.307267 2.700151 3.066244 47 H 4.414972 8.729069 6.832103 3.906054 2.496870 48 H 3.040933 8.029619 5.742051 3.771318 2.478209 36 37 38 39 40 36 H 0.000000 37 H 2.316861 0.000000 38 H 4.713026 2.451066 0.000000 39 H 6.304941 4.955475 4.304464 0.000000 40 H 4.770811 4.300292 4.954912 2.465737 0.000000 41 H 8.235242 8.832222 10.116861 7.375076 5.479979 42 H 11.135707 12.298064 13.968010 11.607732 9.527838 43 H 9.785708 11.247840 13.213539 11.599517 9.290605 44 H 6.026549 7.145133 9.115713 8.392840 6.191778 45 H 4.856864 5.588157 7.417102 6.774715 4.699486 46 H 5.835452 6.912103 8.489896 6.415939 4.087927 47 H 5.389079 6.985683 8.884339 7.567307 5.187197 48 H 6.720401 8.137501 9.950378 8.121253 5.742336 41 42 43 44 45 41 H 0.000000 42 H 4.287149 0.000000 43 H 4.949999 2.519244 0.000000 44 H 4.511552 6.057794 4.603025 0.000000 45 H 4.569047 7.229280 6.129836 1.765427 0.000000 46 H 3.562788 6.385266 6.032238 4.796631 4.462197 47 H 4.952326 6.872250 5.952579 4.886418 4.837737 48 H 3.624649 5.130924 4.500498 4.413047 4.754644 46 47 48 46 H 0.000000 47 H 1.770554 0.000000 48 H 1.772636 1.766831 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): 0.2254599 0.0707425 0.0649259 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 3101.2328698192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.010058 0.001474 -0.001227 Rot= 1.000000 -0.000016 -0.000082 0.000238 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3615 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2804 374. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82704391 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000104367 0.000136520 0.000108721 2 9 -0.000011730 0.000042971 -0.000013211 3 9 -0.000085737 0.000031332 0.000053006 4 8 -0.000062550 -0.000031710 0.000027350 5 7 -0.000026764 -0.000151937 0.000005740 6 7 0.000028481 0.000062101 -0.000135588 7 7 -0.000067813 -0.000094998 0.000024046 8 7 0.000120937 -0.000000244 -0.000007044 9 7 0.000027901 0.000053255 0.000109385 10 6 0.000162790 0.000051477 0.000114391 11 6 -0.000019223 0.000150968 -0.000045627 12 6 0.000005510 0.000179459 0.000059711 13 6 0.000125517 -0.000103941 0.000117992 14 6 -0.000098465 -0.000076292 -0.000006274 15 6 0.000022818 0.000018684 -0.000033151 16 6 -0.000142012 -0.000079164 -0.000016576 17 6 -0.000053208 -0.000113770 0.000025162 18 6 -0.000043831 0.000115882 -0.000028500 19 6 -0.000067780 -0.000097734 -0.000250807 20 6 -0.000046825 0.000040527 -0.000005000 21 6 -0.000030977 -0.000029811 0.000128661 22 6 -0.000130592 0.000080035 0.000055633 23 6 0.000038248 0.000044476 0.000051679 24 6 0.000060025 -0.000008906 -0.000081060 25 6 0.000138077 -0.000043712 -0.000025165 26 6 0.000077363 0.000043861 -0.000002910 27 6 -0.000048268 0.000004699 0.000031129 28 6 0.000154812 -0.000055811 -0.000122367 29 6 -0.000098494 0.000040637 0.000079214 30 6 0.000001473 0.000016050 -0.000021466 31 6 0.000012317 -0.000062407 -0.000097026 32 1 0.000001928 -0.000004907 0.000010194 33 1 -0.000005173 -0.000035631 0.000018263 34 1 -0.000028545 0.000044507 -0.000095075 35 1 0.000016106 -0.000119021 0.000026535 36 1 -0.000022459 -0.000000788 -0.000001553 37 1 0.000015997 -0.000044465 0.000026508 38 1 -0.000039802 0.000015959 0.000009235 39 1 0.000014263 -0.000002314 -0.000041189 40 1 0.000023258 -0.000021216 0.000015975 41 1 -0.000009451 -0.000004092 0.000004913 42 1 0.000005776 -0.000000795 -0.000011596 43 1 0.000007028 -0.000001449 -0.000003665 44 1 0.000013484 -0.000065441 0.000021162 45 1 -0.000061266 0.000029488 -0.000051257 46 1 -0.000004292 0.000003040 0.000007630 47 1 0.000028293 0.000037403 -0.000001325 48 1 -0.000001511 0.000007225 -0.000034802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250807 RMS 0.000068439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180397 RMS 0.000044800 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.53D-05 DEPred=-1.59D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 7.1352D-01 1.1333D-01 Trust test= 9.63D-01 RLast= 3.78D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00250 0.00400 0.00651 0.00752 Eigenvalues --- 0.00940 0.01069 0.01248 0.01460 0.01559 Eigenvalues --- 0.01667 0.01761 0.01767 0.01917 0.01973 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02251 Eigenvalues --- 0.02268 0.02284 0.02301 0.02424 0.02435 Eigenvalues --- 0.02490 0.02758 0.02973 0.04331 0.04463 Eigenvalues --- 0.04976 0.05367 0.05431 0.05467 0.05589 Eigenvalues --- 0.05945 0.06772 0.07991 0.09697 0.12817 Eigenvalues --- 0.15652 0.15902 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16091 0.16315 0.17785 Eigenvalues --- 0.18107 0.19244 0.20638 0.21886 0.22015 Eigenvalues --- 0.22366 0.22814 0.23102 0.23586 0.23704 Eigenvalues --- 0.24077 0.24103 0.24590 0.24924 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25270 0.25582 Eigenvalues --- 0.26528 0.26976 0.28318 0.28770 0.29308 Eigenvalues --- 0.29526 0.31572 0.32463 0.34574 0.34672 Eigenvalues --- 0.34748 0.34802 0.34956 0.35082 0.35331 Eigenvalues --- 0.35590 0.35636 0.35646 0.35676 0.35724 Eigenvalues --- 0.35780 0.35921 0.36130 0.36153 0.36245 Eigenvalues --- 0.37246 0.37408 0.40972 0.41467 0.42090 Eigenvalues --- 0.42174 0.42764 0.43245 0.45168 0.45793 Eigenvalues --- 0.46275 0.46419 0.46474 0.46798 0.46956 Eigenvalues --- 0.47844 0.48163 0.48219 0.49130 0.50650 Eigenvalues --- 0.51016 0.51615 0.53164 0.54033 0.58892 Eigenvalues --- 0.62649 0.64261 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.46640017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50611 -0.25715 0.05422 -0.11198 -0.06789 RFO-DIIS coefs: -0.09126 -0.03205 Iteration 1 RMS(Cart)= 0.00853579 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30535 0.00001 -0.00083 0.00041 -0.00041 3.30494 R2 3.25914 -0.00004 0.00010 -0.00008 0.00002 3.25916 R3 2.58355 0.00001 0.00002 0.00012 0.00014 2.58369 R4 2.57372 -0.00010 0.00041 -0.00071 -0.00030 2.57342 R5 2.67942 -0.00010 0.00014 -0.00067 -0.00052 2.67890 R6 1.84549 -0.00010 0.00026 -0.00052 -0.00026 1.84523 R7 2.57126 0.00004 -0.00018 0.00025 0.00007 2.57133 R8 2.54800 0.00004 -0.00004 0.00019 0.00015 2.54815 R9 2.75307 0.00005 -0.00023 -0.00010 -0.00032 2.75274 R10 2.49760 0.00001 0.00011 0.00001 0.00012 2.49772 R11 2.57363 0.00001 -0.00021 0.00004 -0.00017 2.57346 R12 2.50311 0.00002 -0.00010 0.00003 -0.00008 2.50304 R13 2.46264 0.00004 0.00022 -0.00007 0.00016 2.46280 R14 2.61603 0.00003 -0.00011 0.00009 -0.00002 2.61601 R15 2.18610 0.00006 -0.00014 0.00002 -0.00012 2.18598 R16 2.04013 0.00001 -0.00001 0.00007 0.00006 2.04019 R17 2.03826 -0.00002 0.00010 -0.00004 0.00006 2.03832 R18 2.95187 0.00011 -0.00048 0.00061 0.00013 2.95200 R19 2.05813 -0.00005 0.00026 -0.00022 0.00004 2.05817 R20 2.05677 -0.00005 0.00025 -0.00018 0.00007 2.05685 R21 2.97649 0.00011 -0.00040 0.00042 0.00002 2.97652 R22 2.89639 0.00012 -0.00036 0.00063 0.00027 2.89666 R23 2.91489 -0.00002 0.00012 -0.00015 -0.00003 2.91486 R24 2.85500 0.00006 -0.00007 0.00024 0.00017 2.85517 R25 2.06136 -0.00009 0.00019 -0.00024 -0.00005 2.06131 R26 2.06165 -0.00000 0.00001 -0.00003 -0.00002 2.06164 R27 2.06307 -0.00004 0.00013 -0.00016 -0.00003 2.06304 R28 2.06170 0.00004 -0.00006 0.00016 0.00010 2.06180 R29 2.59072 0.00001 0.00010 -0.00001 0.00009 2.59081 R30 2.03733 0.00001 -0.00005 0.00005 0.00000 2.03733 R31 2.78380 0.00000 0.00001 -0.00001 -0.00000 2.78380 R32 2.69944 -0.00009 0.00031 -0.00025 0.00006 2.69950 R33 2.65474 0.00011 -0.00022 0.00027 0.00005 2.65479 R34 2.65315 0.00015 -0.00037 0.00041 0.00005 2.65320 R35 2.61914 -0.00010 0.00008 -0.00029 -0.00022 2.61892 R36 2.04605 -0.00002 0.00003 -0.00004 -0.00000 2.04604 R37 2.65303 0.00015 -0.00032 0.00043 0.00012 2.65315 R38 2.04586 0.00002 -0.00001 0.00008 0.00007 2.04593 R39 2.65075 0.00005 -0.00022 0.00015 -0.00007 2.65068 R40 2.62171 -0.00009 0.00017 -0.00027 -0.00011 2.62160 R41 2.04611 0.00003 -0.00003 0.00012 0.00009 2.04619 R42 2.04405 -0.00001 0.00001 -0.00004 -0.00002 2.04403 R43 2.64337 -0.00001 -0.00008 0.00000 -0.00007 2.64330 R44 2.63834 0.00007 0.00005 0.00014 0.00019 2.63853 R45 2.61547 0.00005 -0.00010 0.00022 0.00012 2.61559 R46 2.04136 -0.00000 -0.00001 -0.00002 -0.00003 2.04133 R47 2.61529 0.00004 -0.00024 0.00019 -0.00005 2.61524 R48 2.63122 -0.00007 0.00030 -0.00025 0.00005 2.63127 R49 2.04490 0.00001 -0.00008 0.00006 -0.00002 2.04488 R50 2.61636 -0.00002 -0.00007 -0.00005 -0.00012 2.61625 R51 2.04555 -0.00001 0.00004 -0.00001 0.00003 2.04558 A1 1.55957 0.00005 0.00006 0.00022 0.00027 1.55984 A2 1.87223 -0.00008 0.00057 -0.00082 -0.00024 1.87199 A3 1.90622 -0.00007 0.00033 -0.00073 -0.00040 1.90582 A4 2.11610 0.00008 0.00054 0.00038 0.00091 2.11701 A5 2.26085 -0.00002 -0.00087 0.00035 -0.00052 2.26033 A6 1.79524 0.00012 -0.00067 0.00133 0.00066 1.79590 A7 1.79304 0.00009 -0.00048 0.00109 0.00062 1.79365 A8 1.96664 -0.00005 0.00023 -0.00023 0.00001 1.96664 A9 2.00223 -0.00012 0.00072 -0.00148 -0.00076 2.00146 A10 2.12600 0.00005 -0.00042 0.00071 0.00030 2.12629 A11 2.15494 0.00007 -0.00030 0.00077 0.00047 2.15541 A12 1.92804 -0.00002 0.00010 -0.00021 -0.00011 1.92793 A13 2.15091 -0.00002 0.00048 -0.00040 0.00008 2.15099 A14 2.20416 0.00004 -0.00057 0.00062 0.00005 2.20421 A15 1.98694 0.00001 0.00045 -0.00014 0.00031 1.98725 A16 1.89131 0.00002 -0.00096 0.00055 -0.00042 1.89089 A17 1.85428 0.00003 0.00016 0.00053 0.00070 1.85498 A18 1.92899 -0.00001 -0.00013 -0.00041 -0.00054 1.92845 A19 1.90794 -0.00002 0.00002 0.00007 0.00009 1.90802 A20 1.89088 -0.00002 0.00048 -0.00059 -0.00011 1.89077 A21 1.91344 0.00003 -0.00018 0.00059 0.00041 1.91385 A22 1.92505 -0.00006 0.00089 -0.00108 -0.00020 1.92485 A23 1.86738 -0.00000 -0.00042 -0.00002 -0.00044 1.86694 A24 1.89949 0.00005 -0.00024 0.00066 0.00042 1.89991 A25 1.92545 -0.00002 0.00001 -0.00004 -0.00003 1.92542 A26 1.93300 0.00001 -0.00005 -0.00012 -0.00017 1.93283 A27 1.96115 -0.00010 0.00053 -0.00098 -0.00045 1.96071 A28 1.93524 -0.00001 0.00059 -0.00007 0.00052 1.93576 A29 1.87775 0.00007 -0.00077 0.00075 -0.00002 1.87773 A30 1.91260 0.00010 -0.00064 0.00079 0.00014 1.91274 A31 1.89249 -0.00002 0.00017 -0.00036 -0.00019 1.89230 A32 1.88215 -0.00004 0.00010 -0.00011 -0.00001 1.88213 A33 1.93594 -0.00000 -0.00020 -0.00016 -0.00037 1.93558 A34 1.91806 -0.00002 0.00025 -0.00011 0.00014 1.91820 A35 1.93336 0.00001 0.00011 0.00006 0.00017 1.93352 A36 1.89231 0.00001 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2.09211 A55 2.09717 -0.00003 0.00017 -0.00019 -0.00003 2.09714 A56 2.09396 0.00006 -0.00042 0.00037 -0.00005 2.09391 A57 2.09608 -0.00001 0.00021 -0.00009 0.00012 2.09620 A58 2.09702 -0.00008 0.00033 -0.00035 -0.00001 2.09701 A59 2.09008 0.00009 -0.00055 0.00044 -0.00011 2.08998 A60 2.09231 -0.00006 0.00039 -0.00031 0.00007 2.09239 A61 2.09351 0.00006 -0.00043 0.00038 -0.00005 2.09345 A62 2.09736 -0.00000 0.00004 -0.00006 -0.00002 2.09734 A63 2.11051 0.00000 0.00003 -0.00003 0.00000 2.11051 A64 2.08529 0.00003 -0.00012 0.00020 0.00009 2.08538 A65 2.08736 -0.00003 0.00009 -0.00017 -0.00009 2.08727 A66 2.10079 -0.00003 -0.00014 0.00008 -0.00007 2.10072 A67 2.14898 0.00008 -0.00010 0.00017 0.00006 2.14905 A68 2.03337 -0.00005 0.00024 -0.00023 0.00001 2.03338 A69 2.09268 0.00002 -0.00030 0.00023 -0.00007 2.09261 A70 2.09097 -0.00002 0.00004 -0.00024 -0.00020 2.09076 A71 2.09954 -0.00000 0.00026 0.00002 0.00027 2.09981 A72 2.06404 0.00002 -0.00014 0.00024 0.00010 2.06414 A73 2.07124 0.00001 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-0.77013 D7 -2.87553 0.00002 0.00434 -0.00210 0.00224 -2.87329 D8 -0.00374 0.00001 -0.00029 0.00012 -0.00017 -0.00391 D9 -3.14067 0.00002 0.00151 0.00061 0.00213 -3.13854 D10 0.00344 0.00000 0.00020 0.00013 0.00034 0.00378 D11 -3.12664 -0.00000 -0.00035 -0.00028 -0.00063 -3.12727 D12 3.13987 -0.00002 -0.00179 -0.00041 -0.00220 3.13767 D13 0.00978 -0.00002 -0.00235 -0.00081 -0.00316 0.00662 D14 -1.62504 0.00002 0.00354 0.00029 0.00382 -1.62122 D15 2.50430 0.00001 0.00411 0.00051 0.00462 2.50892 D16 0.47566 0.00002 0.00394 0.00065 0.00459 0.48025 D17 1.52226 0.00004 0.00574 0.00088 0.00663 1.52889 D18 -0.63158 0.00003 0.00631 0.00111 0.00742 -0.62416 D19 -2.66023 0.00004 0.00614 0.00125 0.00739 -2.65283 D20 0.00295 -0.00002 0.00029 -0.00035 -0.00006 0.00290 D21 3.13724 -0.00000 0.00020 -0.00024 -0.00004 3.13720 D22 -0.00098 0.00002 -0.00018 0.00043 0.00025 -0.00073 D23 -3.13513 0.00000 -0.00008 0.00032 0.00024 -3.13490 D24 -0.00152 -0.00001 -0.00002 -0.00032 -0.00035 -0.00187 D25 3.12813 -0.00001 0.00056 0.00009 0.00065 3.12878 D26 -0.00764 0.00007 -0.00070 0.00314 0.00244 -0.00521 D27 -3.12390 0.00003 0.00023 0.00047 0.00070 -3.12321 D28 0.01175 0.00000 -0.00010 0.00028 0.00018 0.01193 D29 3.13913 -0.00002 0.00019 -0.00133 -0.00114 3.13799 D30 0.95154 0.00001 0.00085 0.00244 0.00329 0.95483 D31 3.05844 -0.00001 0.00167 0.00188 0.00355 3.06200 D32 -1.10061 0.00001 0.00146 0.00213 0.00360 -1.09701 D33 3.08475 0.00003 -0.00018 0.00274 0.00256 3.08731 D34 -1.09153 0.00001 0.00064 0.00218 0.00282 -1.08871 D35 1.03260 0.00003 0.00043 0.00243 0.00287 1.03547 D36 -1.11873 -0.00001 0.00034 0.00181 0.00215 -1.11658 D37 0.98818 -0.00004 0.00116 0.00125 0.00241 0.99059 D38 3.11231 -0.00001 0.00096 0.00150 0.00246 3.11476 D39 -1.09448 -0.00001 0.00285 -0.00089 0.00196 -1.09252 D40 1.05258 0.00004 0.00282 -0.00062 0.00221 1.05479 D41 3.10687 0.00003 0.00282 -0.00034 0.00248 3.10934 D42 3.08895 -0.00004 0.00269 -0.00137 0.00132 3.09028 D43 -1.04717 0.00002 0.00266 -0.00110 0.00157 -1.04560 D44 1.00712 0.00000 0.00266 -0.00082 0.00183 1.00895 D45 0.96943 -0.00004 0.00287 -0.00167 0.00119 0.97062 D46 3.11649 0.00001 0.00284 -0.00140 0.00144 3.11793 D47 -1.11241 -0.00000 0.00283 -0.00113 0.00171 -1.11071 D48 -0.01553 -0.00002 0.00303 -0.00139 0.00164 -0.01389 D49 3.13649 -0.00003 0.00425 -0.00320 0.00105 3.13754 D50 2.06484 0.00000 0.00256 -0.00071 0.00185 2.06668 D51 -1.06633 -0.00001 0.00379 -0.00252 0.00126 -1.06507 D52 -2.11419 0.00005 0.00223 0.00001 0.00224 -2.11194 D53 1.03783 0.00003 0.00346 -0.00180 0.00166 1.03949 D54 1.03335 0.00000 -0.00094 0.00119 0.00025 1.03360 D55 3.12560 -0.00000 -0.00102 0.00117 0.00015 3.12576 D56 -1.07424 -0.00001 -0.00065 0.00120 0.00055 -1.07369 D57 -1.12638 0.00001 -0.00160 0.00139 -0.00021 -1.12659 D58 0.96588 0.00000 -0.00168 0.00137 -0.00031 0.96557 D59 3.04921 -0.00000 -0.00131 0.00140 0.00009 3.04930 D60 3.10655 0.00001 -0.00145 0.00129 -0.00017 3.10638 D61 -1.08438 0.00001 -0.00154 0.00127 -0.00026 -1.08465 D62 0.99895 0.00001 -0.00116 0.00130 0.00013 0.99909 D63 2.33650 0.00000 -0.00452 -0.00361 -0.00813 2.32837 D64 -0.83264 0.00004 -0.00553 -0.00071 -0.00625 -0.83889 D65 -1.77183 -0.00006 -0.00389 -0.00435 -0.00824 -1.78007 D66 1.34222 -0.00002 -0.00491 -0.00145 -0.00636 1.33586 D67 0.28490 -0.00005 -0.00398 -0.00441 -0.00839 0.27650 D68 -2.88424 -0.00001 -0.00500 -0.00151 -0.00651 -2.89075 D69 -0.01033 -0.00007 0.00085 -0.00354 -0.00269 -0.01303 D70 -3.13661 -0.00004 0.00054 -0.00181 -0.00127 -3.13788 D71 3.10850 -0.00001 0.00063 -0.00079 -0.00016 3.10835 D72 -0.01778 0.00002 0.00033 0.00094 0.00127 -0.01651 D73 2.87047 0.00007 0.00431 0.00489 0.00920 2.87967 D74 -0.27380 0.00006 0.00435 0.00456 0.00891 -0.26489 D75 -0.28725 0.00004 0.00463 0.00308 0.00770 -0.27955 D76 2.85166 0.00003 0.00467 0.00274 0.00741 2.85907 D77 3.12922 -0.00000 0.00032 -0.00022 0.00010 3.12931 D78 -0.02826 0.00001 0.00017 0.00033 0.00051 -0.02775 D79 -0.00974 0.00000 0.00028 0.00011 0.00038 -0.00935 D80 3.11597 0.00002 0.00013 0.00067 0.00080 3.11677 D81 -3.13121 0.00000 -0.00023 0.00013 -0.00010 -3.13131 D82 0.00217 0.00000 -0.00011 0.00016 0.00005 0.00223 D83 0.00777 -0.00001 -0.00018 -0.00020 -0.00039 0.00738 D84 3.14115 -0.00001 -0.00007 -0.00016 -0.00023 3.14092 D85 0.00553 -0.00000 -0.00019 -0.00005 -0.00024 0.00530 D86 3.13833 0.00001 -0.00019 0.00034 0.00015 3.13848 D87 -3.12041 -0.00002 -0.00004 -0.00060 -0.00064 -3.12106 D88 0.01239 -0.00001 -0.00004 -0.00022 -0.00026 0.01213 D89 3.13954 0.00001 -0.00008 0.00056 0.00048 3.14002 D90 0.00080 0.00000 0.00000 0.00008 0.00008 0.00088 D91 0.00672 0.00000 -0.00009 0.00018 0.00009 0.00681 D92 -3.13202 -0.00001 -0.00000 -0.00030 -0.00031 -3.13233 D93 -3.14147 -0.00001 0.00018 -0.00066 -0.00048 3.14123 D94 0.00289 -0.00001 -0.00004 -0.00037 -0.00041 0.00248 D95 -0.00274 -0.00000 0.00009 -0.00017 -0.00008 -0.00281 D96 -3.14156 0.00000 -0.00012 0.00012 -0.00001 -3.14156 D97 -0.00163 0.00000 0.00000 0.00024 0.00024 -0.00139 D98 -3.13500 0.00000 -0.00011 0.00020 0.00008 -3.13492 D99 3.13719 -0.00000 0.00021 -0.00005 0.00016 3.13735 D100 0.00381 -0.00000 0.00010 -0.00009 0.00001 0.00382 D101 -3.13270 -0.00001 0.00032 -0.00075 -0.00044 -3.13313 D102 0.01122 -0.00000 0.00037 -0.00099 -0.00061 0.01061 D103 -0.00086 0.00001 -0.00083 0.00094 0.00011 -0.00075 D104 -3.14013 0.00001 -0.00077 0.00071 -0.00007 -3.14019 D105 -0.00756 0.00002 -0.00015 0.00111 0.00096 -0.00660 D106 3.13412 0.00000 -0.00022 0.00052 0.00030 3.13443 D107 -3.13910 0.00001 0.00103 -0.00064 0.00040 -3.13870 D108 0.00258 -0.00001 0.00097 -0.00122 -0.00026 0.00232 D109 3.14064 -0.00000 0.00028 -0.00028 -0.00000 3.14064 D110 -0.00111 0.00000 0.00024 -0.00009 0.00014 -0.00096 D111 -0.00329 -0.00000 0.00022 -0.00005 0.00017 -0.00312 D112 3.13815 -0.00000 0.00018 0.00014 0.00032 3.13847 D113 -3.14032 -0.00000 0.00025 -0.00035 -0.00011 -3.14042 D114 0.00112 0.00000 0.00002 0.00004 0.00006 0.00118 D115 0.00143 -0.00001 0.00029 -0.00055 -0.00025 0.00117 D116 -3.14032 -0.00000 0.00007 -0.00015 -0.00008 -3.14040 D117 0.00024 0.00000 -0.00019 0.00029 0.00010 0.00034 D118 -3.14089 -0.00000 -0.00026 0.00040 0.00015 -3.14074 D119 -3.14120 -0.00000 0.00004 -0.00011 -0.00006 -3.14126 D120 0.00086 -0.00000 -0.00003 0.00000 -0.00002 0.00084 D121 3.13938 -0.00001 -0.00053 0.00004 -0.00049 3.13889 D122 -0.00230 0.00001 -0.00046 0.00061 0.00015 -0.00215 D123 -0.00267 -0.00001 -0.00046 -0.00007 -0.00053 -0.00321 D124 3.13883 0.00001 -0.00039 0.00051 0.00011 3.13894 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.037980 0.001800 NO RMS Displacement 0.008540 0.001200 NO Predicted change in Energy=-4.199366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940188 8.052515 6.753083 2 9 0 -1.992294 10.805139 2.728637 3 9 0 2.430634 9.286457 -0.052376 4 8 0 1.112850 8.454373 4.492771 5 7 0 1.102732 11.297872 5.061903 6 7 0 2.113571 11.114532 5.954128 7 7 0 2.618086 12.795965 4.531923 8 7 0 -0.480682 7.371296 6.516261 9 7 0 3.725351 4.048167 11.966413 10 6 0 2.994766 12.031536 5.594140 11 6 0 1.425582 12.306528 4.227260 12 6 0 -0.100619 10.477985 5.102774 13 6 0 -0.039143 9.219034 4.179997 14 6 0 -1.341113 8.360874 4.402243 15 6 0 -1.397929 7.130481 3.473729 16 6 0 -1.454016 7.915119 5.841462 17 6 0 -2.156261 7.322646 8.104840 18 6 0 -0.849751 7.033014 7.806891 19 6 0 2.957561 4.550249 11.261765 20 6 0 0.131653 6.402414 8.706493 21 6 0 -0.093045 6.329503 10.091343 22 6 0 0.826621 5.722376 10.931737 23 6 0 2.005271 5.175496 10.399870 24 6 0 2.245235 5.248146 9.019781 25 6 0 1.316486 5.856211 8.187759 26 6 0 0.088987 9.640903 2.711927 27 6 0 1.212183 9.270216 1.965207 28 6 0 1.322713 9.664894 0.643170 29 6 0 0.361484 10.423958 -0.001126 30 6 0 -0.762637 10.801302 0.728776 31 6 0 -0.872705 10.408194 2.051680 32 1 0 3.931659 12.156674 6.115821 33 1 0 0.776838 12.651054 3.437399 34 1 0 0.928903 7.981464 5.327025 35 1 0 -2.197972 8.998885 4.181841 36 1 0 -2.700999 7.138452 9.016793 37 1 0 -0.986711 6.762296 10.523007 38 1 0 0.641727 5.675969 11.997483 39 1 0 3.153165 4.827416 8.606139 40 1 0 1.503437 5.904096 7.123460 41 1 0 1.988677 8.675106 2.423235 42 1 0 0.485090 10.711243 -1.037047 43 1 0 -1.550111 11.394417 0.281732 44 1 0 -0.951182 11.104246 4.837152 45 1 0 -0.218806 10.160832 6.137250 46 1 0 -0.537037 6.480303 3.636067 47 1 0 -2.305572 6.557039 3.671692 48 1 0 -1.411848 7.436123 2.426448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967052 0.000000 3 F 8.756861 5.440838 0.000000 4 O 4.658071 4.275534 4.804922 0.000000 5 N 5.453223 3.907186 5.653757 2.899914 0.000000 6 N 5.962781 5.230454 6.286531 3.195849 1.360689 7 N 7.637295 5.335807 5.776468 4.595290 2.195782 8 N 2.563067 5.331261 7.435764 2.794085 4.476645 9 N 9.361786 12.793930 13.174493 9.060637 10.349330 10 C 7.238746 5.880980 6.303716 4.189357 2.097935 11 C 6.598209 4.022675 5.333501 3.873937 1.348424 12 C 4.082839 3.053193 5.865369 2.437132 1.456688 13 C 4.049395 2.904647 4.900748 1.417611 2.530455 14 C 2.859821 3.033056 5.909857 2.457412 3.877304 15 C 3.739368 3.796254 5.633786 3.015816 5.112998 16 C 1.748897 4.281546 7.190855 2.949333 4.311345 17 C 1.724673 6.407667 9.562235 5.001494 5.973519 18 C 2.553394 6.428296 8.809484 4.105540 5.434718 19 C 8.208381 11.680710 12.276770 8.028974 9.349283 20 C 3.996855 7.722040 9.503725 4.788396 6.179930 21 C 4.713701 8.823146 10.863129 6.108459 7.170066 22 C 6.089298 10.053438 11.658741 7.000429 8.100453 23 C 6.784826 10.320912 11.239678 6.814783 8.172634 24 C 6.315934 9.402942 9.932087 5.661803 7.319105 25 C 5.000133 8.077248 8.994873 4.521598 6.279200 26 C 5.294320 2.384839 3.640098 2.372247 3.048870 27 C 6.453584 3.634211 2.357016 2.657828 3.703093 28 C 7.622541 4.079044 1.361796 4.040895 4.715953 29 C 7.883154 3.624524 2.361762 4.963761 5.191092 30 C 6.970641 2.347662 3.619660 4.815931 4.743646 31 C 5.650390 1.367230 4.073990 3.703886 3.708817 32 H 8.029477 6.956499 6.966912 4.928184 3.138648 33 H 6.779130 3.402622 5.121921 4.340373 2.139233 34 H 4.124144 4.822671 5.735517 0.976452 3.331527 35 H 2.838624 2.327372 6.279753 3.369676 4.117584 36 H 2.452978 7.313532 10.639427 6.061672 6.885513 37 H 4.437687 8.837871 11.396857 6.605681 7.400059 38 H 6.780990 10.915950 12.705704 8.016370 8.939832 39 H 7.138910 9.836359 9.766012 5.851282 7.657199 40 H 4.949615 7.453511 7.987032 3.684697 5.788212 41 H 6.590062 4.525312 2.587996 2.258047 3.824444 42 H 8.915576 4.508506 2.604752 6.005533 6.158150 43 H 7.414783 2.555409 4.516797 5.785159 5.467809 44 H 4.115823 2.370488 6.216793 3.376485 2.075227 45 H 3.497167 3.896028 6.789368 2.718385 2.048339 46 H 4.238252 4.652463 5.503288 2.711646 5.284962 47 H 3.483412 4.362780 6.614382 3.994954 6.002060 48 H 4.629853 3.431983 4.932846 3.417693 5.308657 6 7 8 9 10 6 N 0.000000 7 N 2.259296 0.000000 8 N 4.588895 6.554921 0.000000 9 N 9.416949 11.533502 7.644480 0.000000 10 C 1.321739 1.361816 5.886160 10.240792 0.000000 11 C 2.208225 1.324551 5.764536 11.549198 2.099123 12 C 2.456142 3.618047 3.434225 10.153332 3.498053 13 C 3.372629 4.469804 3.011182 10.076585 4.372021 14 C 4.682501 5.946605 2.487705 10.073985 5.804672 15 C 5.861371 7.024661 3.186900 10.386257 6.914640 16 C 4.793393 6.489959 1.303256 8.904729 6.066112 17 C 6.102084 8.094279 2.309441 7.760627 7.416896 18 C 5.373341 7.480836 1.384331 6.866039 6.682948 19 C 8.483698 10.648843 6.503817 1.156771 9.385788 20 C 5.805821 8.030372 2.472004 5.392980 7.040679 21 C 6.699419 8.948325 3.743903 4.827063 7.891299 22 C 7.450380 9.705803 4.891258 3.503736 8.543787 23 C 7.419467 9.637421 5.107242 2.585267 8.430861 24 C 6.620427 8.789168 4.266849 3.509036 7.636177 25 C 5.768396 7.951069 2.884303 4.832172 6.904935 26 C 4.096631 4.434314 4.466385 11.408215 4.739813 27 C 4.486145 4.582085 5.213807 11.558977 4.896085 28 C 5.561761 5.157907 6.557898 12.866085 5.736624 29 C 6.245939 5.591709 7.245986 13.970981 6.389482 30 C 5.972855 5.465519 6.733455 13.857538 6.269236 31 C 4.964460 4.902926 5.413771 12.644920 5.490136 32 H 2.101820 2.154739 6.521422 10.000994 1.079620 33 H 3.237542 2.146899 6.239919 12.467858 3.155080 34 H 3.407758 5.163812 1.942554 8.208071 4.554363 35 H 5.119216 6.142865 3.323800 10.963345 6.177061 36 H 6.954797 8.967395 3.352116 7.716742 8.252185 37 H 7.030530 9.235410 4.084233 5.626140 8.240799 38 H 8.262350 10.504043 5.846172 3.487039 9.323778 39 H 6.902300 8.965675 4.903445 3.496579 7.810031 40 H 5.374778 7.446903 2.541278 5.642302 6.489099 41 H 4.293438 4.671639 4.954848 10.746946 4.725725 42 H 7.189654 6.317370 8.315072 14.966157 7.212093 43 H 6.758475 6.115744 7.496567 14.775983 7.020221 44 H 3.261971 3.961660 4.120156 11.067275 4.123518 45 H 2.526471 4.191534 2.827320 9.322028 3.757864 46 H 5.820241 7.116527 3.015388 9.668397 6.864683 47 H 6.746042 7.994161 3.476322 10.557883 7.858722 48 H 6.197080 7.028606 4.194978 11.352533 7.111282 11 12 13 14 15 11 C 0.000000 12 C 2.537595 0.000000 13 C 3.417641 1.562130 0.000000 14 C 4.822178 2.551808 1.575106 0.000000 15 C 5.944029 3.942408 2.589820 1.542476 0.000000 16 C 5.493833 2.990923 2.542150 1.510892 2.494987 17 C 7.259773 4.816038 4.845913 3.930853 4.696720 18 C 6.767632 4.443115 4.311627 3.687313 4.368786 19 C 10.582584 9.078749 8.996067 8.947206 9.288777 20 C 7.523054 5.445274 5.334012 4.952895 5.500138 21 C 8.509908 6.488127 6.579993 6.168468 6.792430 22 C 9.415934 7.579736 7.652591 7.368516 7.909061 23 C 9.449273 7.785267 7.695235 7.570762 7.960851 24 C 8.570930 6.942420 6.664071 6.623641 6.897428 25 C 7.569944 5.734642 5.404486 5.259876 5.586939 26 C 3.344887 2.540237 1.532847 2.557504 3.015540 27 C 3.792309 3.609222 2.544353 3.644910 3.696862 28 C 4.453595 4.751322 3.816096 4.788222 4.673030 29 C 4.749275 5.125061 4.369683 5.152166 5.100700 30 C 4.392425 4.435613 3.864963 4.447998 4.627450 31 C 3.690385 3.148041 2.576560 3.152154 3.611300 32 H 3.141583 4.483696 5.305130 6.719119 7.787667 33 H 1.078631 2.875002 3.605001 4.880808 5.933604 34 H 4.490251 2.709764 1.945345 2.480352 3.094030 35 H 4.906395 2.726672 2.170026 1.090800 2.152307 36 H 8.165617 5.764893 5.899906 4.963635 5.694173 37 H 8.728923 6.631019 6.867839 6.335992 7.070853 38 H 10.244760 8.434895 8.609877 8.296266 8.884266 39 H 8.837208 7.402000 7.004847 7.096239 7.235896 40 H 7.027458 5.251345 4.693862 4.640284 4.821045 41 H 4.093752 3.846487 2.737540 3.886221 3.867622 42 H 5.580536 6.172104 5.451519 6.200414 6.059267 43 H 5.025324 5.116964 4.712938 5.121003 5.328523 44 H 2.732482 1.089135 2.194923 2.804867 4.224844 45 H 3.309998 1.088436 2.179472 2.740377 4.203296 46 H 6.176267 4.280555 2.836267 2.184059 1.090972 47 H 6.876539 4.720554 3.532888 2.172029 1.091715 48 H 5.917328 4.258516 2.852723 2.182644 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442755 0.000000 18 C 2.237444 1.370996 0.000000 19 C 7.756548 6.618424 5.709281 0.000000 20 C 3.607080 2.538378 1.473123 4.236235 0.000000 21 C 4.735812 3.031401 2.507240 3.720461 1.404855 22 C 5.993357 4.410192 3.780563 2.454323 2.428403 23 C 6.344390 5.214956 4.280778 1.428514 2.807721 24 C 5.558679 4.951145 3.773035 2.453764 2.428520 25 C 4.173715 3.770581 2.494496 3.721313 1.404013 26 C 3.892708 6.284820 5.800084 10.355829 6.813549 27 C 4.895943 7.268738 6.586495 10.571208 7.405185 28 C 6.147697 8.559551 7.935067 11.899028 8.779497 29 C 6.612575 9.036806 8.598297 12.965060 9.594178 30 C 5.911651 8.273425 8.019183 12.800757 9.153902 31 C 4.573379 6.914396 6.671943 11.567719 7.832084 32 H 6.860871 8.024138 7.209263 9.235112 7.366351 33 H 5.760669 7.666812 7.300727 11.471673 8.199092 34 H 2.438719 4.203396 3.195763 7.149113 3.814421 35 H 2.117159 4.266314 4.338587 9.823197 5.713255 36 H 3.498700 1.078111 2.214068 6.614982 2.943120 37 H 4.843989 2.743970 2.733007 4.582161 2.163325 38 H 6.877683 5.068822 4.650498 2.677986 3.408594 39 H 6.197053 5.887910 4.639698 2.677205 3.408845 40 H 3.799244 4.045835 2.697967 4.590527 2.153161 41 H 4.910600 7.161725 6.303720 9.801673 6.934911 42 H 7.674134 10.101160 9.670905 13.976113 10.659619 43 H 6.559371 8.840122 8.725844 13.701199 9.936046 44 H 3.381126 5.141060 5.040294 9.975410 6.184784 45 H 2.580012 3.959854 3.601255 8.235812 4.566129 46 H 2.786273 4.827149 4.218893 8.607473 5.114922 47 H 2.697672 4.501250 4.409744 9.451824 5.595820 48 H 3.448701 5.728103 5.424723 10.270483 6.549039 21 22 23 24 25 21 C 0.000000 22 C 1.385875 0.000000 23 C 2.414508 1.403985 0.000000 24 C 2.790185 2.427536 1.402678 0.000000 25 C 2.415454 2.790572 2.414794 1.387291 0.000000 26 C 8.090383 9.135876 9.094859 7.983404 6.768706 27 C 8.739881 9.650621 9.409530 8.186041 7.098343 28 C 10.119150 11.029241 10.761681 9.514532 8.451446 29 C 10.900876 11.910025 11.765589 10.569499 9.425189 30 C 10.397260 11.507460 11.525669 10.422361 9.187661 31 C 9.048745 10.183320 10.264314 9.214232 7.947615 32 H 8.121511 8.615944 8.414326 7.681456 7.129368 33 H 9.219202 10.206574 10.289266 9.387344 8.308251 34 H 5.145103 6.043735 5.896251 4.779143 3.584790 35 H 6.817517 8.089794 8.423149 7.564112 6.186695 36 H 2.934362 4.256335 5.283472 5.295138 4.297863 37 H 1.082719 2.129946 3.388960 3.872700 3.402806 38 H 2.144846 1.082661 2.159188 3.408955 3.873213 39 H 3.872981 3.409129 2.157844 1.082798 2.146358 40 H 3.396771 3.872217 3.393752 2.139291 1.081654 41 H 8.284643 9.080946 8.710582 7.438031 6.451957 42 H 11.973928 12.971400 12.796816 11.579436 10.457514 43 H 11.135747 12.298109 12.397275 11.337319 10.069477 44 H 7.151301 8.322804 8.650695 7.874349 6.626520 45 H 5.507246 6.616639 6.926039 6.206043 5.009139 46 H 6.472284 7.460617 7.342675 6.184143 4.954083 47 H 6.794040 7.950821 8.109279 7.143186 5.831409 48 H 7.855856 8.960335 8.964518 7.850703 6.567544 26 27 28 29 30 26 C 0.000000 27 C 1.398774 0.000000 28 C 2.408820 1.384113 0.000000 29 C 2.836915 2.433366 1.383928 0.000000 30 C 2.450444 2.787992 2.376433 1.392406 0.000000 31 C 1.396250 2.376810 2.712241 2.395304 1.384458 32 H 5.716793 5.740626 6.554806 7.291467 7.272806 33 H 3.171822 3.713076 4.125875 4.117758 3.623287 34 H 3.209040 3.611503 4.992747 5.888712 5.653025 35 H 2.793388 4.076303 5.035969 5.106747 4.151211 36 H 7.334685 8.341599 9.627602 10.074532 9.266333 37 H 8.393835 9.184810 10.553184 11.224204 10.596732 38 H 10.111764 10.671954 12.053866 12.906919 12.458934 39 H 8.203693 8.222401 9.495295 10.639539 10.633611 40 H 5.951976 6.166293 7.494693 8.514278 8.367180 41 H 2.150565 1.080227 2.142854 3.403493 3.868027 42 H 3.918843 3.408628 2.149322 1.082101 2.164039 43 H 3.415743 3.869959 3.372685 2.162405 1.082473 44 H 2.782068 4.036320 4.983153 5.059132 4.123842 45 H 3.478203 4.499652 5.727752 6.171355 5.473348 46 H 3.351915 3.692582 4.749497 5.439570 5.212894 47 H 4.020607 4.758994 5.656426 5.962872 5.390285 48 H 2.682361 3.234529 3.952888 4.238511 3.824656 31 32 33 34 35 31 C 0.000000 32 H 6.531182 0.000000 33 H 3.109925 4.167883 0.000000 34 H 4.456759 5.202991 5.039730 0.000000 35 H 2.877511 7.161305 4.768860 3.481945 0.000000 36 H 7.908645 8.808537 8.579846 5.244163 5.204902 37 H 9.223283 8.527189 9.380480 5.670465 6.832266 38 H 11.117844 9.349713 11.042875 7.063483 8.954882 39 H 9.503350 7.779830 9.673268 5.064381 8.100015 40 H 7.187204 6.782796 7.722462 2.805837 5.650776 41 H 3.365881 5.434306 4.278463 3.168005 4.552534 42 H 3.387577 8.070416 4.885555 6.939025 6.112920 43 H 2.136406 8.041606 4.117288 6.576377 4.622678 44 H 2.872194 5.156038 2.708870 3.677834 2.533073 45 H 4.144955 4.605453 3.805483 2.592942 3.015102 46 H 4.248680 7.638037 6.312203 2.694773 3.065915 47 H 4.416893 8.731135 6.833240 3.902684 2.496887 48 H 3.043736 8.027959 5.745248 3.766943 2.478230 36 37 38 39 40 36 H 0.000000 37 H 2.312781 0.000000 38 H 4.711389 2.450714 0.000000 39 H 6.307199 4.955473 4.304483 0.000000 40 H 4.773428 4.300495 4.954864 2.465600 0.000000 41 H 8.235859 8.838443 10.123009 7.374894 5.477780 42 H 11.135335 12.304276 13.974172 11.607286 9.525732 43 H 9.784634 11.254229 13.219819 11.599227 9.288542 44 H 6.021526 7.154211 9.125453 8.393422 6.188207 45 H 4.856731 5.601302 7.429458 6.775761 4.696651 46 H 5.836788 6.907363 8.482318 6.407125 4.081355 47 H 5.391151 6.980118 8.875903 7.558980 5.181659 48 H 6.721842 8.135665 9.945854 8.113771 5.736542 41 42 43 44 45 41 H 0.000000 42 H 4.287211 0.000000 43 H 4.950122 2.519514 0.000000 44 H 4.513368 6.059995 4.603777 0.000000 45 H 4.568837 7.229727 6.130350 1.765406 0.000000 46 H 3.559122 6.386203 6.035429 4.795307 4.461332 47 H 4.948275 6.871494 5.955063 4.885669 4.839514 48 H 3.619207 5.130359 4.504111 4.413482 4.755779 46 47 48 46 H 0.000000 47 H 1.770558 0.000000 48 H 1.772587 1.766965 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): 0.2256009 0.0706081 0.0648911 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 3100.8079366476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.017044 0.001001 0.001584 Rot= 1.000000 0.000041 -0.000175 0.000412 Ang= 0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3606 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3434 3060. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82704455 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000104996 -0.000114384 0.000010377 2 9 -0.000005817 -0.000012963 -0.000019566 3 9 0.000005802 -0.000005601 0.000014608 4 8 -0.000000440 -0.000132196 0.000235711 5 7 0.000249197 0.000079130 0.000035807 6 7 -0.000004301 -0.000116782 0.000093674 7 7 0.000016165 0.000129150 -0.000128174 8 7 0.000095511 -0.000019528 -0.000104407 9 7 0.000243613 -0.000275232 -0.000112891 10 6 -0.000203477 -0.000091054 -0.000024761 11 6 0.000073266 0.000082570 -0.000032879 12 6 -0.000076673 0.000037198 0.000046357 13 6 0.000069125 0.000031150 -0.000029930 14 6 -0.000233363 -0.000001922 -0.000029330 15 6 0.000064651 -0.000002755 -0.000016201 16 6 0.000115751 0.000112031 0.000059334 17 6 0.000028948 0.000156446 0.000004009 18 6 -0.000045047 -0.000055453 -0.000077285 19 6 -0.000445206 0.000508470 0.000301422 20 6 -0.000052626 0.000007834 -0.000044897 21 6 -0.000023359 0.000008821 0.000098009 22 6 -0.000057702 -0.000011379 0.000189571 23 6 0.000189428 -0.000199518 -0.000282737 24 6 0.000062631 -0.000039738 -0.000069483 25 6 0.000119454 0.000001449 -0.000050148 26 6 -0.000053482 0.000076771 -0.000010625 27 6 -0.000058782 0.000043310 -0.000003174 28 6 0.000102026 -0.000031303 -0.000036472 29 6 -0.000132747 0.000027656 0.000074472 30 6 0.000013703 0.000012344 -0.000054769 31 6 0.000048968 -0.000067802 0.000005098 32 1 -0.000026822 -0.000014345 -0.000013076 33 1 -0.000000295 -0.000012173 0.000050388 34 1 0.000040263 0.000003740 -0.000044538 35 1 -0.000002286 -0.000082551 0.000037649 36 1 -0.000001949 0.000042355 0.000004000 37 1 0.000026158 -0.000048244 0.000011683 38 1 -0.000034788 0.000010229 -0.000014052 39 1 -0.000013073 0.000001458 -0.000035199 40 1 0.000005728 -0.000009477 0.000021607 41 1 0.000007100 -0.000013525 -0.000024930 42 1 -0.000004934 0.000009485 -0.000019483 43 1 0.000023910 -0.000001445 -0.000008296 44 1 0.000037614 -0.000063642 0.000045035 45 1 -0.000037264 0.000012915 -0.000059523 46 1 -0.000021336 -0.000025612 -0.000007399 47 1 0.000016747 0.000040481 0.000003949 48 1 -0.000014994 0.000013629 0.000011467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508470 RMS 0.000101567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624538 RMS 0.000064945 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.38D-07 DEPred=-4.20D-06 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.37D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00136 0.00232 0.00275 0.00663 0.00781 Eigenvalues --- 0.00926 0.01054 0.01245 0.01519 0.01555 Eigenvalues --- 0.01703 0.01761 0.01775 0.01929 0.02051 Eigenvalues --- 0.02056 0.02115 0.02117 0.02127 0.02150 Eigenvalues --- 0.02157 0.02159 0.02170 0.02184 0.02188 Eigenvalues --- 0.02196 0.02206 0.02229 0.02236 0.02254 Eigenvalues --- 0.02268 0.02285 0.02353 0.02422 0.02482 Eigenvalues --- 0.02572 0.02805 0.04302 0.04378 0.04964 Eigenvalues --- 0.05344 0.05398 0.05470 0.05584 0.05899 Eigenvalues --- 0.06463 0.07136 0.07957 0.09687 0.12831 Eigenvalues --- 0.15598 0.15904 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16182 0.16298 0.18006 Eigenvalues --- 0.18111 0.19454 0.20707 0.21977 0.22015 Eigenvalues --- 0.22371 0.22868 0.23221 0.23569 0.23721 Eigenvalues --- 0.24120 0.24348 0.24654 0.24902 0.24992 Eigenvalues --- 0.24999 0.25006 0.25233 0.25501 0.25807 Eigenvalues --- 0.26634 0.27057 0.28343 0.28849 0.29299 Eigenvalues --- 0.29881 0.32208 0.33002 0.34576 0.34693 Eigenvalues --- 0.34749 0.34844 0.34986 0.35202 0.35396 Eigenvalues --- 0.35624 0.35627 0.35648 0.35682 0.35732 Eigenvalues --- 0.35788 0.35937 0.36138 0.36239 0.36385 Eigenvalues --- 0.37278 0.37666 0.41164 0.41507 0.41973 Eigenvalues --- 0.42172 0.42773 0.43362 0.45181 0.46070 Eigenvalues --- 0.46260 0.46419 0.46696 0.46920 0.46994 Eigenvalues --- 0.47878 0.48197 0.48861 0.49238 0.50577 Eigenvalues --- 0.51251 0.51823 0.53291 0.54066 0.58915 Eigenvalues --- 0.63106 0.64251 1.31175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.25508393D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89359 0.76556 -0.18286 -0.25754 -0.08203 RFO-DIIS coefs: -0.03915 -0.05381 -0.04377 Iteration 1 RMS(Cart)= 0.00554673 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30494 0.00004 -0.00087 0.00045 -0.00042 3.30452 R2 3.25916 -0.00005 0.00015 -0.00019 -0.00004 3.25912 R3 2.58369 -0.00001 0.00007 -0.00001 0.00006 2.58375 R4 2.57342 -0.00000 0.00033 -0.00029 0.00004 2.57346 R5 2.67890 0.00014 0.00004 -0.00007 -0.00004 2.67886 R6 1.84523 -0.00005 0.00011 -0.00019 -0.00008 1.84515 R7 2.57133 -0.00010 -0.00011 0.00003 -0.00008 2.57125 R8 2.54815 0.00008 -0.00004 0.00013 0.00008 2.54824 R9 2.75274 0.00012 -0.00039 0.00032 -0.00007 2.75267 R10 2.49772 -0.00004 0.00014 -0.00007 0.00007 2.49779 R11 2.57346 0.00010 -0.00027 0.00020 -0.00008 2.57338 R12 2.50304 -0.00009 -0.00008 -0.00000 -0.00008 2.50296 R13 2.46280 -0.00002 0.00016 -0.00003 0.00014 2.46293 R14 2.61601 -0.00000 -0.00018 0.00013 -0.00005 2.61596 R15 2.18598 0.00021 -0.00020 0.00017 -0.00003 2.18595 R16 2.04019 -0.00003 0.00002 -0.00003 -0.00001 2.04018 R17 2.03832 -0.00004 0.00015 -0.00014 0.00001 2.03833 R18 2.95200 0.00004 -0.00062 0.00058 -0.00003 2.95196 R19 2.05817 -0.00008 0.00029 -0.00029 -0.00000 2.05816 R20 2.05685 -0.00006 0.00036 -0.00030 0.00006 2.05690 R21 2.97652 0.00005 -0.00101 0.00086 -0.00015 2.97637 R22 2.89666 0.00009 -0.00031 0.00047 0.00016 2.89682 R23 2.91486 -0.00001 0.00010 -0.00010 0.00000 2.91486 R24 2.85517 -0.00011 -0.00035 0.00021 -0.00014 2.85504 R25 2.06131 -0.00005 0.00033 -0.00035 -0.00002 2.06129 R26 2.06164 -0.00000 0.00002 -0.00002 0.00000 2.06164 R27 2.06304 -0.00003 0.00016 -0.00018 -0.00002 2.06302 R28 2.06180 -0.00001 -0.00007 0.00009 0.00002 2.06182 R29 2.59081 0.00004 0.00016 -0.00005 0.00012 2.59092 R30 2.03733 -0.00000 -0.00005 0.00003 -0.00001 2.03732 R31 2.78380 0.00004 -0.00001 0.00005 0.00004 2.78384 R32 2.69950 -0.00012 0.00042 -0.00042 -0.00000 2.69950 R33 2.65479 0.00013 -0.00030 0.00038 0.00007 2.65486 R34 2.65320 0.00013 -0.00048 0.00051 0.00003 2.65323 R35 2.61892 -0.00003 0.00009 -0.00020 -0.00011 2.61881 R36 2.04604 -0.00004 0.00006 -0.00009 -0.00004 2.04601 R37 2.65315 0.00010 -0.00040 0.00046 0.00005 2.65320 R38 2.04593 -0.00001 0.00000 0.00002 0.00002 2.04596 R39 2.65068 0.00008 -0.00029 0.00026 -0.00003 2.65065 R40 2.62160 -0.00002 0.00020 -0.00021 -0.00002 2.62159 R41 2.04619 0.00000 -0.00003 0.00007 0.00003 2.04622 R42 2.04403 -0.00002 0.00003 -0.00005 -0.00003 2.04400 R43 2.64330 0.00001 -0.00006 0.00002 -0.00004 2.64326 R44 2.63853 -0.00003 0.00003 0.00006 0.00008 2.63861 R45 2.61559 0.00001 -0.00009 0.00012 0.00004 2.61563 R46 2.04133 0.00000 -0.00004 0.00002 -0.00002 2.04131 R47 2.61524 0.00006 -0.00026 0.00020 -0.00006 2.61519 R48 2.63127 -0.00009 0.00035 -0.00031 0.00004 2.63131 R49 2.04488 0.00002 -0.00009 0.00008 -0.00001 2.04486 R50 2.61625 0.00002 -0.00009 0.00002 -0.00007 2.61618 R51 2.04558 -0.00002 0.00005 -0.00005 0.00001 2.04558 A1 1.55984 -0.00006 -0.00006 0.00008 0.00003 1.55987 A2 1.87199 0.00007 0.00068 -0.00044 0.00024 1.87223 A3 1.90582 0.00010 0.00014 -0.00010 0.00004 1.90586 A4 2.11701 -0.00010 0.00074 -0.00023 0.00051 2.11752 A5 2.26033 -0.00000 -0.00088 0.00033 -0.00056 2.25977 A6 1.79590 -0.00015 -0.00033 0.00024 -0.00009 1.79581 A7 1.79365 -0.00013 -0.00018 0.00016 -0.00002 1.79363 A8 1.96664 -0.00009 0.00010 -0.00023 -0.00013 1.96652 A9 2.00146 0.00017 0.00033 -0.00025 0.00008 2.00154 A10 2.12629 -0.00009 -0.00021 0.00009 -0.00012 2.12617 A11 2.15541 -0.00008 -0.00012 0.00016 0.00004 2.15545 A12 1.92793 0.00001 0.00005 -0.00005 -0.00001 1.92792 A13 2.15099 -0.00003 0.00054 -0.00041 0.00013 2.15112 A14 2.20421 0.00002 -0.00057 0.00046 -0.00011 2.20410 A15 1.98725 0.00000 0.00039 -0.00005 0.00034 1.98759 A16 1.89089 0.00002 -0.00108 0.00074 -0.00034 1.89054 A17 1.85498 0.00002 0.00028 0.00015 0.00043 1.85540 A18 1.92845 0.00001 -0.00026 0.00008 -0.00018 1.92827 A19 1.90802 -0.00003 0.00012 -0.00028 -0.00016 1.90786 A20 1.89077 -0.00002 0.00061 -0.00068 -0.00008 1.89069 A21 1.91385 -0.00004 -0.00027 0.00020 -0.00007 1.91377 A22 1.92485 -0.00006 0.00036 -0.00058 -0.00023 1.92462 A23 1.86694 0.00009 0.00020 -0.00003 0.00016 1.86711 A24 1.89991 0.00004 -0.00045 0.00046 0.00001 1.89992 A25 1.92542 0.00000 0.00028 -0.00008 0.00020 1.92562 A26 1.93283 -0.00003 -0.00010 0.00003 -0.00007 1.93276 A27 1.96071 0.00002 0.00053 -0.00061 -0.00009 1.96062 A28 1.93576 -0.00018 -0.00030 -0.00010 -0.00040 1.93536 A29 1.87773 0.00009 -0.00066 0.00092 0.00026 1.87799 A30 1.91274 0.00011 -0.00084 0.00080 -0.00005 1.91269 A31 1.89230 -0.00006 0.00056 -0.00049 0.00007 1.89237 A32 1.88213 0.00002 0.00077 -0.00055 0.00023 1.88236 A33 1.93558 0.00006 -0.00031 0.00026 -0.00005 1.93552 A34 1.91820 -0.00004 0.00035 -0.00037 -0.00002 1.91818 A35 1.93352 -0.00002 0.00012 -0.00005 0.00007 1.93359 A36 1.89234 -0.00000 -0.00010 0.00007 -0.00003 1.89231 A37 1.89636 0.00000 -0.00024 0.00020 -0.00004 1.89632 A38 1.88661 0.00001 0.00018 -0.00011 0.00008 1.88669 A39 1.97963 0.00010 0.00019 -0.00004 0.00014 1.97978 A40 2.13750 0.00002 0.00096 -0.00031 0.00064 2.13814 A41 2.16581 -0.00011 -0.00114 0.00038 -0.00077 2.16504 A42 1.93075 0.00004 0.00013 -0.00017 -0.00004 1.93071 A43 2.10089 -0.00004 -0.00029 0.00008 -0.00021 2.10069 A44 2.25137 -0.00000 0.00014 0.00011 0.00025 2.25163 A45 1.98783 0.00002 -0.00035 0.00035 -0.00000 1.98783 A46 2.09017 0.00000 0.00005 -0.00012 -0.00007 2.09010 A47 2.20507 -0.00002 0.00031 -0.00024 0.00007 2.20514 A48 2.11489 -0.00001 0.00020 -0.00013 0.00006 2.11495 A49 2.09799 0.00000 0.00018 -0.00016 0.00003 2.09802 A50 2.07030 0.00001 -0.00038 0.00029 -0.00009 2.07021 A51 2.11106 0.00001 0.00023 -0.00015 0.00008 2.11114 A52 2.09934 0.00003 -0.00019 0.00035 0.00016 2.09950 A53 2.07268 -0.00004 -0.00004 -0.00019 -0.00023 2.07245 A54 2.09211 -0.00006 0.00033 -0.00033 0.00000 2.09211 A55 2.09714 -0.00001 0.00023 -0.00025 -0.00002 2.09712 A56 2.09391 0.00007 -0.00057 0.00059 0.00002 2.09393 A57 2.09620 -0.00016 0.00027 -0.00038 -0.00011 2.09609 A58 2.09701 0.00007 0.00044 -0.00027 0.00017 2.09717 A59 2.08998 0.00009 -0.00071 0.00066 -0.00005 2.08992 A60 2.09239 -0.00005 0.00051 -0.00046 0.00005 2.09244 A61 2.09345 0.00006 -0.00058 0.00057 -0.00001 2.09344 A62 2.09734 -0.00001 0.00007 -0.00011 -0.00005 2.09730 A63 2.11051 -0.00000 0.00002 -0.00000 0.00001 2.11052 A64 2.08538 0.00001 -0.00019 0.00024 0.00004 2.08542 A65 2.08727 -0.00001 0.00018 -0.00023 -0.00006 2.08722 A66 2.10072 0.00004 0.00009 -0.00006 0.00003 2.10075 A67 2.14905 0.00001 -0.00038 0.00036 -0.00002 2.14902 A68 2.03338 -0.00005 0.00028 -0.00029 -0.00001 2.03338 A69 2.09261 0.00004 -0.00035 0.00028 -0.00006 2.09255 A70 2.09076 0.00001 0.00003 -0.00007 -0.00004 2.09072 A71 2.09981 -0.00004 0.00032 -0.00021 0.00011 2.09992 A72 2.06414 -0.00000 -0.00012 0.00010 -0.00002 2.06413 A73 2.07113 0.00004 -0.00028 0.00022 -0.00006 2.07107 A74 2.14791 -0.00004 0.00040 -0.00032 0.00007 2.14799 A75 2.05481 0.00002 -0.00021 0.00020 -0.00001 2.05480 A76 2.10827 -0.00000 0.00009 -0.00012 -0.00002 2.10824 A77 2.12011 -0.00002 0.00011 -0.00008 0.00003 2.12015 A78 2.08074 -0.00000 0.00003 -0.00007 -0.00004 2.08070 A79 2.11684 -0.00002 0.00014 -0.00010 0.00004 2.11688 A80 2.08560 0.00002 -0.00017 0.00017 0.00000 2.08560 A81 2.08223 -0.00000 -0.00017 0.00013 -0.00004 2.08219 A82 2.04405 -0.00003 0.00032 -0.00033 -0.00001 2.04404 A83 2.15691 0.00004 -0.00015 0.00020 0.00005 2.15696 A84 3.13461 0.00062 0.00226 0.00700 0.00927 3.14387 A85 3.13842 0.00025 0.00214 0.00037 0.00251 3.14092 D1 -0.00181 0.00006 0.00188 -0.00238 -0.00050 -0.00231 D2 3.11663 0.00004 0.00156 -0.00129 0.00028 3.11690 D3 0.00828 -0.00007 -0.00203 0.00216 0.00012 0.00840 D4 -3.11510 -0.00003 -0.00129 0.00098 -0.00031 -3.11541 D5 1.32186 -0.00001 0.00405 -0.00119 0.00286 1.32472 D6 -0.77013 0.00000 0.00455 -0.00151 0.00304 -0.76709 D7 -2.87329 0.00002 0.00435 -0.00119 0.00316 -2.87012 D8 -0.00391 -0.00000 -0.00040 0.00025 -0.00016 -0.00406 D9 -3.13854 0.00000 0.00160 0.00006 0.00168 -3.13687 D10 0.00378 0.00000 0.00037 -0.00007 0.00030 0.00408 D11 -3.12727 0.00002 -0.00061 0.00046 -0.00015 -3.12742 D12 3.13767 -0.00000 -0.00186 0.00013 -0.00173 3.13594 D13 0.00662 0.00001 -0.00284 0.00066 -0.00218 0.00445 D14 -1.62122 0.00004 0.00361 0.00037 0.00399 -1.61723 D15 2.50892 0.00001 0.00450 -0.00026 0.00424 2.51316 D16 0.48025 0.00001 0.00418 0.00010 0.00428 0.48453 D17 1.52889 0.00004 0.00607 0.00015 0.00623 1.53511 D18 -0.62416 0.00001 0.00696 -0.00048 0.00648 -0.61768 D19 -2.65283 0.00002 0.00664 -0.00012 0.00652 -2.64631 D20 0.00290 0.00000 0.00033 -0.00035 -0.00002 0.00287 D21 3.13720 0.00000 0.00023 -0.00010 0.00012 3.13732 D22 -0.00073 0.00000 -0.00012 0.00032 0.00020 -0.00054 D23 -3.13490 -0.00000 -0.00001 0.00006 0.00005 -3.13485 D24 -0.00187 -0.00000 -0.00015 -0.00014 -0.00029 -0.00216 D25 3.12878 -0.00002 0.00087 -0.00069 0.00018 3.12896 D26 -0.00521 -0.00003 -0.00119 0.00192 0.00073 -0.00447 D27 -3.12321 -0.00002 -0.00089 0.00082 -0.00008 -3.12328 D28 0.01193 -0.00003 -0.00044 -0.00020 -0.00064 0.01128 D29 3.13799 -0.00001 0.00037 -0.00107 -0.00070 3.13729 D30 0.95483 0.00004 0.00146 -0.00019 0.00128 0.95611 D31 3.06200 -0.00003 0.00146 -0.00050 0.00096 3.06296 D32 -1.09701 -0.00004 0.00122 -0.00022 0.00100 -1.09602 D33 3.08731 0.00007 0.00013 0.00081 0.00093 3.08825 D34 -1.08871 -0.00000 0.00012 0.00050 0.00062 -1.08809 D35 1.03547 -0.00001 -0.00012 0.00078 0.00066 1.03612 D36 -1.11658 0.00004 0.00079 -0.00016 0.00063 -1.11595 D37 0.99059 -0.00003 0.00078 -0.00047 0.00031 0.99090 D38 3.11476 -0.00005 0.00054 -0.00019 0.00035 3.11512 D39 -1.09252 -0.00006 0.00105 -0.00074 0.00031 -1.09221 D40 1.05479 -0.00004 0.00011 -0.00021 -0.00010 1.05469 D41 3.10934 -0.00006 0.00048 -0.00037 0.00011 3.10945 D42 3.09028 0.00000 0.00145 -0.00092 0.00053 3.09081 D43 -1.04560 0.00002 0.00051 -0.00039 0.00012 -1.04548 D44 1.00895 0.00000 0.00088 -0.00055 0.00033 1.00928 D45 0.97062 -0.00001 0.00146 -0.00113 0.00033 0.97094 D46 3.11793 0.00001 0.00051 -0.00060 -0.00009 3.11784 D47 -1.11071 -0.00001 0.00088 -0.00076 0.00012 -1.11058 D48 -0.01389 -0.00003 -0.00108 -0.00055 -0.00163 -0.01552 D49 3.13754 -0.00004 -0.00024 -0.00188 -0.00212 3.13543 D50 2.06668 -0.00002 -0.00113 -0.00037 -0.00150 2.06518 D51 -1.06507 -0.00004 -0.00029 -0.00170 -0.00199 -1.06706 D52 -2.11194 0.00001 -0.00158 0.00017 -0.00141 -2.11335 D53 1.03949 -0.00001 -0.00073 -0.00117 -0.00190 1.03759 D54 1.03360 -0.00006 -0.00206 0.00179 -0.00027 1.03333 D55 3.12576 -0.00006 -0.00216 0.00180 -0.00036 3.12540 D56 -1.07369 -0.00009 -0.00163 0.00140 -0.00023 -1.07392 D57 -1.12659 0.00007 -0.00143 0.00176 0.00033 -1.12625 D58 0.96557 0.00008 -0.00152 0.00177 0.00025 0.96582 D59 3.04930 0.00005 -0.00099 0.00136 0.00037 3.04968 D60 3.10638 0.00002 -0.00220 0.00225 0.00005 3.10643 D61 -1.08465 0.00002 -0.00229 0.00226 -0.00004 -1.08468 D62 0.99909 -0.00000 -0.00176 0.00185 0.00009 0.99918 D63 2.32837 0.00003 -0.00490 0.00035 -0.00455 2.32382 D64 -0.83889 0.00001 -0.00522 0.00155 -0.00368 -0.84256 D65 -1.78007 0.00000 -0.00504 0.00007 -0.00497 -1.78504 D66 1.33586 -0.00001 -0.00537 0.00127 -0.00410 1.33177 D67 0.27650 0.00001 -0.00440 -0.00038 -0.00478 0.27172 D68 -2.89075 -0.00001 -0.00473 0.00082 -0.00391 -2.89466 D69 -0.01303 0.00007 0.00185 -0.00160 0.00025 -0.01277 D70 -3.13788 0.00005 0.00098 -0.00067 0.00032 -3.13757 D71 3.10835 0.00003 0.00101 -0.00029 0.00072 3.10907 D72 -0.01651 0.00001 0.00014 0.00064 0.00079 -0.01572 D73 2.87967 0.00004 0.00438 0.00305 0.00744 2.88711 D74 -0.26489 0.00004 0.00451 0.00277 0.00727 -0.25762 D75 -0.27955 0.00006 0.00529 0.00208 0.00737 -0.27217 D76 2.85907 0.00006 0.00542 0.00179 0.00721 2.86628 D77 3.12931 0.00000 0.00036 -0.00020 0.00016 3.12947 D78 -0.02775 0.00001 0.00010 0.00050 0.00060 -0.02715 D79 -0.00935 0.00000 0.00024 0.00008 0.00032 -0.00903 D80 3.11677 0.00002 -0.00003 0.00079 0.00076 3.11753 D81 -3.13131 -0.00000 -0.00026 0.00010 -0.00015 -3.13146 D82 0.00223 -0.00000 -0.00006 0.00001 -0.00005 0.00218 D83 0.00738 -0.00000 -0.00013 -0.00018 -0.00031 0.00707 D84 3.14092 -0.00000 0.00006 -0.00027 -0.00021 3.14071 D85 0.00530 0.00001 -0.00018 0.00009 -0.00009 0.00521 D86 3.13848 0.00000 -0.00024 0.00034 0.00010 3.13858 D87 -3.12106 -0.00001 0.00008 -0.00061 -0.00053 -3.12158 D88 0.01213 -0.00001 0.00002 -0.00036 -0.00034 0.01179 D89 3.14002 -0.00001 -0.00012 0.00008 -0.00004 3.13997 D90 0.00088 -0.00001 0.00001 -0.00017 -0.00016 0.00072 D91 0.00681 -0.00001 -0.00006 -0.00016 -0.00023 0.00659 D92 -3.13233 -0.00001 0.00007 -0.00041 -0.00034 -3.13267 D93 3.14123 0.00001 0.00022 -0.00017 0.00005 3.14129 D94 0.00248 0.00001 -0.00007 0.00004 -0.00003 0.00245 D95 -0.00281 0.00001 0.00009 0.00008 0.00017 -0.00265 D96 -3.14156 0.00001 -0.00021 0.00030 0.00008 -3.14148 D97 -0.00139 -0.00000 -0.00003 0.00009 0.00007 -0.00132 D98 -3.13492 -0.00000 -0.00022 0.00018 -0.00003 -3.13495 D99 3.13735 0.00000 0.00027 -0.00012 0.00015 3.13750 D100 0.00382 0.00000 0.00008 -0.00003 0.00005 0.00387 D101 -3.13313 -0.00000 0.00015 -0.00049 -0.00034 -3.13347 D102 0.01061 -0.00000 -0.00006 -0.00032 -0.00038 0.01022 D103 -0.00075 0.00001 -0.00064 0.00076 0.00012 -0.00063 D104 -3.14019 0.00001 -0.00085 0.00093 0.00007 -3.14012 D105 -0.00660 -0.00000 -0.00066 0.00108 0.00042 -0.00617 D106 3.13443 0.00001 0.00005 0.00030 0.00035 3.13478 D107 -3.13870 -0.00002 0.00016 -0.00020 -0.00005 -3.13875 D108 0.00232 -0.00001 0.00086 -0.00098 -0.00012 0.00220 D109 3.14064 -0.00000 0.00019 -0.00022 -0.00003 3.14060 D110 -0.00096 -0.00001 0.00014 -0.00019 -0.00005 -0.00101 D111 -0.00312 -0.00001 0.00041 -0.00039 0.00002 -0.00310 D112 3.13847 -0.00001 0.00035 -0.00036 -0.00000 3.13847 D113 -3.14042 -0.00000 0.00014 -0.00019 -0.00005 -3.14048 D114 0.00118 -0.00000 0.00008 -0.00006 0.00002 0.00121 D115 0.00117 0.00000 0.00020 -0.00023 -0.00003 0.00114 D116 -3.14040 0.00000 0.00013 -0.00009 0.00004 -3.14036 D117 0.00034 -0.00000 0.00000 0.00004 0.00004 0.00038 D118 -3.14074 0.00000 0.00007 0.00003 0.00010 -3.14064 D119 -3.14126 -0.00000 0.00006 -0.00010 -0.00004 -3.14130 D120 0.00084 0.00000 0.00013 -0.00010 0.00002 0.00086 D121 3.13889 0.00001 0.00014 -0.00017 -0.00003 3.13885 D122 -0.00215 0.00000 -0.00055 0.00059 0.00004 -0.00211 D123 -0.00321 0.00001 0.00008 -0.00017 -0.00009 -0.00330 D124 3.13894 0.00000 -0.00061 0.00059 -0.00002 3.13892 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.025725 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-5.406966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937649 8.062620 6.757268 2 9 0 -1.993190 10.800462 2.725164 3 9 0 2.434487 9.284356 -0.049643 4 8 0 1.112963 8.455581 4.495483 5 7 0 1.101918 11.300859 5.060191 6 7 0 2.115334 11.116861 5.949290 7 7 0 2.612641 12.803956 4.531174 8 7 0 -0.481041 7.372221 6.517199 9 7 0 3.727278 4.034554 11.954446 10 6 0 2.993597 12.036988 5.589979 11 6 0 1.420389 12.313049 4.228075 12 6 0 -0.100681 10.479988 5.102124 13 6 0 -0.038711 9.219947 4.180902 14 6 0 -1.340672 8.362021 4.403556 15 6 0 -1.396504 7.130131 3.476966 16 6 0 -1.453793 7.918430 5.843350 17 6 0 -2.154223 7.331405 8.108560 18 6 0 -0.849253 7.036531 7.808721 19 6 0 2.954979 4.542903 11.259309 20 6 0 0.131298 6.402967 8.707200 21 6 0 -0.095303 6.324218 10.091459 22 6 0 0.823607 5.714529 10.930727 23 6 0 2.003497 5.170717 10.398391 24 6 0 2.245244 5.248916 9.018931 25 6 0 1.317215 5.859535 8.187991 26 6 0 0.090147 9.639781 2.712222 27 6 0 1.214525 9.269612 1.967065 28 6 0 1.325383 9.662159 0.644399 29 6 0 0.363427 10.418427 -0.002027 30 6 0 -0.761957 10.795148 0.726292 31 6 0 -0.872373 10.404211 2.049773 32 1 0 3.931546 12.162386 6.109691 33 1 0 0.769042 12.658701 3.440845 34 1 0 0.927578 7.981577 5.328750 35 1 0 -2.197622 8.999393 4.181723 36 1 0 -2.698203 7.150774 9.021668 37 1 0 -0.990092 6.754050 10.523706 38 1 0 0.637111 5.663592 11.995999 39 1 0 3.154081 4.830511 8.604876 40 1 0 1.505661 5.911671 7.124172 41 1 0 1.991619 8.676637 2.426817 42 1 0 0.487400 10.704015 -1.038367 43 1 0 -1.550136 11.386053 0.277562 44 1 0 -0.951560 11.105441 4.835620 45 1 0 -0.219016 10.163888 6.136937 46 1 0 -0.535458 6.480554 3.640885 47 1 0 -2.304015 6.556656 3.675379 48 1 0 -1.409875 7.434030 2.429160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964439 0.000000 3 F 8.757085 5.440814 0.000000 4 O 4.655915 4.275591 4.805358 0.000000 5 N 5.448336 3.909277 5.652648 2.900798 0.000000 6 N 5.959350 5.232119 6.280695 3.193856 1.360649 7 N 7.631611 5.337540 5.779550 4.599856 2.195778 8 N 2.563046 5.330943 7.435051 2.793179 4.479155 9 N 9.362543 12.793784 13.165481 9.056282 10.354828 10 C 7.234490 5.882534 6.300391 4.190607 2.097858 11 C 6.592076 4.024821 5.338563 3.878928 1.348469 12 C 4.078181 3.055198 5.864923 2.437041 1.456651 13 C 4.047334 2.904684 4.900853 1.417593 2.530688 14 C 2.860060 3.031299 5.910457 2.457138 3.877394 15 C 3.742332 3.793754 5.635082 3.015231 5.113091 16 C 1.748675 4.280204 7.191095 2.948476 4.311129 17 C 1.724651 6.406344 9.561724 4.999260 5.970894 18 C 2.553391 6.427933 8.808493 4.103844 5.435622 19 C 8.208522 11.682168 12.273739 8.028163 9.355900 20 C 3.996888 7.722445 9.502072 4.787008 6.183213 21 C 4.713576 8.826157 10.862974 6.108810 7.177322 22 C 6.089198 10.056457 11.657921 7.000675 8.108497 23 C 6.784968 10.322110 11.236956 6.813787 8.178500 24 C 6.316203 9.401887 9.927719 5.659181 7.321532 25 C 5.000441 8.075520 8.990902 4.518383 6.279928 26 C 5.293146 2.384877 3.640076 2.372447 3.048905 27 C 6.453172 3.634233 2.357039 2.658169 3.702172 28 C 7.622279 4.079000 1.361816 4.041262 4.715347 29 C 7.882576 3.624522 2.361710 4.964088 5.191350 30 C 6.969435 2.347648 3.619644 4.816191 4.744729 31 C 5.648799 1.367259 4.073935 3.704081 3.710043 32 H 8.025788 6.957899 6.961439 4.928538 3.138546 33 H 6.772163 3.405169 5.132584 4.347041 2.139351 34 H 4.121555 4.822412 5.735427 0.976412 3.334689 35 H 2.838771 2.325340 6.280295 3.369592 4.117696 36 H 2.452815 7.311856 10.638861 6.059196 6.881673 37 H 4.437497 8.842902 11.398504 6.607383 7.409452 38 H 6.780748 10.920362 12.705825 8.017442 8.949875 39 H 7.139282 9.833906 9.759879 5.847598 7.657778 40 H 4.950172 7.449396 7.981312 3.679089 5.785013 41 H 6.589955 4.525300 2.588109 2.258380 3.822665 42 H 8.915148 4.508524 2.604641 6.005854 6.158430 43 H 7.413299 2.555381 4.516793 5.785381 5.469387 44 H 4.110480 2.373190 6.216709 3.376346 2.074945 45 H 3.491577 3.897835 6.788846 2.717876 2.048646 46 H 4.240908 4.650283 5.504714 2.710786 5.284957 47 H 3.488189 4.359978 6.615856 3.994274 6.002130 48 H 4.632682 3.429393 4.934298 3.417304 5.308842 6 7 8 9 10 6 N 0.000000 7 N 2.259349 0.000000 8 N 4.591951 6.558880 0.000000 9 N 9.424401 11.543388 7.642881 0.000000 10 C 1.321773 1.361776 5.890068 10.251034 0.000000 11 C 2.208256 1.324508 5.767782 11.556471 2.099041 12 C 2.456424 3.617862 3.435888 10.156338 3.498115 13 C 3.371260 4.471854 3.011317 10.074670 4.372198 14 C 4.682138 5.947752 2.487198 10.071099 5.805073 15 C 5.859984 7.026869 3.184289 10.378025 6.914844 16 C 4.793731 6.490459 1.303328 8.903566 6.066795 17 C 6.100921 8.091322 2.309466 7.762224 7.415242 18 C 5.375440 7.482661 1.384304 6.866115 6.685424 19 C 8.492245 10.659737 6.503759 1.156754 9.397027 20 C 5.810616 8.035478 2.471946 5.393057 7.046419 21 C 6.709241 8.957496 3.744655 4.829638 7.901922 22 C 7.461130 9.716732 4.891756 3.507367 8.556047 23 C 7.427222 9.646845 5.107172 2.585265 8.440782 24 C 6.623620 8.795087 4.266113 3.505474 7.641706 25 C 5.769597 7.954585 2.883312 4.829611 6.908028 26 C 4.094112 4.436616 4.466087 11.404648 4.738998 27 C 4.481284 4.584863 5.213325 11.552816 4.893769 28 C 5.557162 5.160905 6.557191 12.859090 5.734240 29 C 6.243010 5.594607 7.245192 13.965192 6.388119 30 C 5.971768 5.468120 6.732751 13.853891 6.269115 31 C 4.963919 4.905246 5.413316 12.642462 5.490422 32 H 2.101779 2.154724 6.525540 10.013219 1.079617 33 H 3.237603 2.146805 6.242879 12.474313 3.154988 34 H 3.409668 5.170193 1.941117 8.204703 4.558841 35 H 5.119527 6.142918 3.323972 10.962176 6.177291 36 H 6.952661 8.962592 3.352195 7.720027 8.249131 37 H 7.042945 9.246161 4.085752 5.629943 8.253537 38 H 8.275626 10.517183 5.846959 3.493511 9.338646 39 H 6.902849 8.970174 4.902326 3.490233 7.813365 40 H 5.370852 7.446652 2.539411 5.638324 6.487466 41 H 4.286935 4.674264 4.954470 10.739514 4.722448 42 H 7.186651 6.320299 8.314163 14.959669 7.210604 43 H 6.758450 6.118200 7.495791 14.773127 7.020755 44 H 3.262857 3.959946 4.121411 11.070983 4.123239 45 H 2.528351 4.191266 2.829605 9.326595 3.758796 46 H 5.818142 7.119589 3.011845 9.657594 6.864922 47 H 6.745131 7.995915 3.473373 10.548955 7.859035 48 H 6.195293 7.031017 4.192686 11.343626 7.111158 11 12 13 14 15 11 C 0.000000 12 C 2.537268 0.000000 13 C 3.420304 1.562113 0.000000 14 C 4.823367 2.551737 1.575028 0.000000 15 C 5.946570 3.942315 2.589683 1.542479 0.000000 16 C 5.493880 2.990303 2.541681 1.510820 2.494889 17 C 7.256224 4.813446 4.844428 3.930788 4.697480 18 C 6.768600 4.443357 4.311074 3.686945 4.367190 19 C 10.590958 9.082783 8.996709 8.946487 9.284073 20 C 7.526844 5.447245 5.334009 4.952367 5.497117 21 C 8.517200 6.493375 6.582032 6.168941 6.789267 22 C 9.424551 7.585283 7.654521 7.368669 7.905149 23 C 9.456517 7.788861 7.695716 7.570068 7.956471 24 C 8.575235 6.943259 6.662737 6.622077 6.893089 25 C 7.572280 5.734247 5.402561 5.258208 5.583229 26 C 3.348688 2.540472 1.532933 2.557445 3.015512 27 C 3.796980 3.608792 2.544433 3.645441 3.697926 28 C 4.458585 4.751191 3.816170 4.788472 4.673678 29 C 4.754001 5.125578 4.369778 5.151885 5.100357 30 C 4.396492 4.436724 3.865057 4.447166 4.626144 31 C 3.693971 3.149301 2.576661 3.151212 3.609874 32 H 3.141510 4.483805 5.304820 6.719371 7.787359 33 H 1.078638 2.874554 3.609041 4.882537 5.937675 34 H 4.496221 2.711224 1.945464 2.479048 3.091185 35 H 4.906370 2.726988 2.170148 1.090788 2.152352 36 H 8.160295 5.761390 5.898084 4.963565 5.695487 37 H 8.737726 6.638314 6.871459 6.337564 7.068462 38 H 10.255216 8.442009 8.612790 8.296888 8.880330 39 H 8.840274 7.401306 7.002329 7.094043 7.231289 40 H 7.026542 5.247717 4.689628 4.637626 4.817605 41 H 4.098088 3.845395 2.737560 3.887240 3.869608 42 H 5.585237 6.172654 5.451606 6.200105 6.058875 43 H 5.028906 5.118426 4.713012 5.119812 5.326600 44 H 2.730123 1.089134 2.194776 2.804361 4.224572 45 H 3.309123 1.088467 2.179360 2.740338 4.203048 46 H 6.179655 4.280155 2.835956 2.184022 1.090972 47 H 6.878425 4.720469 3.532744 2.172008 1.091704 48 H 5.920415 4.258707 2.852751 2.182703 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442617 0.000000 18 C 2.237386 1.371058 0.000000 19 C 7.756550 6.618678 5.709371 0.000000 20 C 3.607045 2.538498 1.473142 4.236304 0.000000 21 C 4.736395 3.030753 2.507334 3.720373 1.404893 22 C 5.993758 4.409805 3.780618 2.454266 2.428438 23 C 6.344382 5.215221 4.280869 1.428512 2.807792 24 C 5.558192 4.951853 3.773074 2.453869 2.428534 25 C 4.173113 3.771418 2.494544 3.721395 1.404028 26 C 3.892399 6.283810 5.799456 10.355584 6.813106 27 C 4.896040 7.267949 6.585650 10.569615 7.404084 28 C 6.147642 8.558842 7.934133 11.897002 8.778207 29 C 6.612164 9.036033 8.597419 12.963627 9.593145 30 C 5.910873 8.272472 8.018455 12.800414 9.153362 31 C 4.572568 6.913333 6.671378 11.568020 7.831898 32 H 6.861777 8.023119 7.212291 9.248177 7.372913 33 H 5.760486 7.662449 7.301097 11.479237 8.202159 34 H 2.437156 4.200901 3.193822 7.148871 3.813134 35 H 2.117255 4.266629 4.338899 9.823534 5.713601 36 H 3.498508 1.078104 2.214251 6.615625 2.943498 37 H 4.845259 2.742530 2.733272 4.581907 2.163440 38 H 6.878319 5.068070 4.650542 2.677903 3.408625 39 H 6.196271 5.888879 4.639727 2.677382 3.408857 40 H 3.798152 4.047149 2.698062 4.590578 2.153189 41 H 4.911053 7.160995 6.302808 9.799425 6.933511 42 H 7.673705 10.100443 9.669956 13.974300 10.658419 43 H 6.558330 8.839097 8.725133 13.701224 9.935651 44 H 3.380059 5.138276 5.040420 9.979566 6.186677 45 H 2.579332 3.956676 3.601725 8.240656 4.568752 46 H 2.785979 4.827470 4.216448 8.601047 5.110589 47 H 2.697667 4.502863 4.408076 9.446069 5.592280 48 H 3.448661 5.728889 5.423281 10.265578 6.546151 21 22 23 24 25 21 C 0.000000 22 C 1.385816 0.000000 23 C 2.414484 1.404014 0.000000 24 C 2.790117 2.427512 1.402664 0.000000 25 C 2.415435 2.790569 2.414813 1.387283 0.000000 26 C 8.092002 9.137253 9.094539 7.981147 6.766092 27 C 8.740526 9.650838 9.408012 8.182738 7.095005 28 C 10.119641 11.029238 10.759797 9.510816 8.447828 29 C 10.901901 11.910648 11.764225 10.566114 9.421763 30 C 10.399038 11.509004 11.525253 10.419779 9.184780 31 C 9.050906 10.185323 10.264478 9.212261 7.945193 32 H 8.133523 8.629979 8.425779 7.687871 7.133022 33 H 9.225153 10.213855 10.295690 9.391439 8.310509 34 H 5.145534 6.044209 5.895744 4.777145 3.581918 35 H 6.819186 8.091181 8.423487 7.563314 6.185707 36 H 2.933042 4.255637 5.284125 5.296673 4.299523 37 H 1.082701 2.129736 3.388838 3.872619 3.402850 38 H 2.144792 1.082673 2.159233 3.408957 3.873224 39 H 3.872930 3.409132 2.157842 1.082815 2.146337 40 H 3.396774 3.872199 3.393724 2.139238 1.081639 41 H 8.284676 9.080463 8.708479 7.434350 6.448411 42 H 11.974773 12.971785 12.795130 11.575722 10.453863 43 H 11.137832 12.300031 12.397173 11.334941 10.066727 44 H 7.156614 8.328474 8.654348 7.875185 6.626105 45 H 5.513313 6.623011 6.930462 6.207690 5.009420 46 H 6.467463 7.454907 7.336610 6.178398 4.949165 47 H 6.789589 7.945519 8.103973 7.138592 5.827774 48 H 7.853064 8.956660 8.960041 7.845999 6.563550 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.408775 1.384133 0.000000 29 C 2.836921 2.433406 1.383896 0.000000 30 C 2.450484 2.788056 2.376417 1.392428 0.000000 31 C 1.396294 2.376825 2.712167 2.395264 1.384422 32 H 5.715126 5.736872 6.550773 7.288756 7.271814 33 H 3.178941 3.722419 4.136289 4.127556 3.631196 34 H 3.208917 3.611413 4.992569 5.888437 5.652727 35 H 2.793460 4.076823 5.036217 5.106505 4.150406 36 H 7.333428 8.340645 9.626782 10.073640 9.265192 37 H 8.397240 9.187192 10.555530 11.227232 10.600558 38 H 10.114236 10.673159 12.054919 12.908757 12.461804 39 H 8.200008 8.217544 9.489896 10.634441 10.629408 40 H 5.947082 6.160867 7.489066 8.508717 8.362015 41 H 2.150511 1.080216 2.142927 3.403546 3.868081 42 H 3.918842 3.408642 2.149275 1.082095 2.164075 43 H 3.415782 3.870025 3.372683 2.162451 1.082477 44 H 2.782469 4.036187 4.983359 5.060041 4.125386 45 H 3.478354 4.499179 5.727554 6.171784 5.474336 46 H 3.351793 3.693638 4.750186 5.439270 5.211706 47 H 4.020616 4.760105 5.657165 5.962537 5.388866 48 H 2.682448 3.235795 3.953677 4.238148 3.823175 31 32 33 34 35 31 C 0.000000 32 H 6.530830 0.000000 33 H 3.116416 4.167792 0.000000 34 H 4.456531 5.207001 5.046267 0.000000 35 H 2.876632 7.161584 4.768703 3.481164 0.000000 36 H 7.907327 8.806216 8.573485 5.241581 5.205098 37 H 9.227408 8.541437 9.387565 5.672023 6.835236 38 H 11.121125 9.366764 11.051680 7.064675 8.956908 39 H 9.499885 7.783752 9.676579 5.061574 8.098431 40 H 7.182442 6.781263 7.722171 2.800398 5.648570 41 H 3.365876 5.429302 4.287165 3.168044 4.553417 42 H 3.387547 8.067448 4.895248 6.938703 6.112644 43 H 2.136378 8.041471 4.123661 6.576020 4.621457 44 H 2.873837 5.156075 2.705270 3.678705 2.532921 45 H 4.146027 4.606723 3.803848 2.594287 3.015592 46 H 4.247380 7.637561 6.317534 2.691177 3.065917 47 H 4.415413 8.731112 6.836201 3.899646 2.496933 48 H 3.042173 8.027106 5.750511 3.764455 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.308928 0.000000 38 H 4.709849 2.450416 0.000000 39 H 6.309245 4.955410 4.304518 0.000000 40 H 4.775808 4.300607 4.954859 2.465498 0.000000 41 H 8.234971 8.840054 10.123358 7.369695 5.472324 42 H 11.134536 12.307182 13.975800 11.601782 9.520003 43 H 9.783407 11.258445 13.223177 11.595212 9.283471 44 H 6.017736 7.161732 9.132833 8.392754 6.184712 45 H 4.852515 5.609393 7.437354 6.775944 4.693666 46 H 5.837764 6.903239 8.476454 6.401292 4.077141 47 H 5.393623 6.976026 8.870204 7.554491 5.179171 48 H 6.723183 8.133896 9.942284 8.108481 5.732457 41 42 43 44 45 41 H 0.000000 42 H 4.287241 0.000000 43 H 4.950178 2.519603 0.000000 44 H 4.512618 6.060980 4.605750 0.000000 45 H 4.567692 7.230197 6.131709 1.765381 0.000000 46 H 3.561300 6.385864 6.033692 4.794801 4.460646 47 H 4.950323 6.871098 5.952863 4.885360 4.839279 48 H 3.621358 5.129932 4.501948 4.413656 4.755827 46 47 48 46 H 0.000000 47 H 1.770530 0.000000 48 H 1.772569 1.767013 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): 0.2255015 0.0705859 0.0649097 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 3100.7856316086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.009192 0.001255 -0.000743 Rot= 1.000000 -0.000022 -0.000114 0.000220 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2963 2801. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3211 2718. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82704873 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000149158 -0.000146773 0.000006470 2 9 0.000013770 0.000004082 -0.000018886 3 9 0.000007063 -0.000007214 0.000018765 4 8 0.000049364 -0.000100986 0.000117482 5 7 0.000192056 0.000141918 -0.000005485 6 7 -0.000003481 -0.000074947 0.000096973 7 7 0.000022314 0.000151011 -0.000124823 8 7 -0.000013933 -0.000051903 -0.000067776 9 7 0.000087514 -0.000133661 0.000224669 10 6 -0.000170467 -0.000145278 0.000012316 11 6 0.000083168 0.000035618 -0.000063709 12 6 -0.000098048 -0.000004941 0.000035039 13 6 0.000107285 0.000032830 -0.000066620 14 6 -0.000300404 -0.000018903 -0.000026307 15 6 0.000069945 -0.000000406 -0.000018375 16 6 0.000235240 0.000131471 0.000041326 17 6 0.000047693 0.000167181 -0.000016336 18 6 -0.000043459 -0.000067619 -0.000025688 19 6 -0.000080895 0.000207531 -0.000391351 20 6 -0.000070747 0.000014026 -0.000025091 21 6 -0.000058331 0.000021264 0.000085963 22 6 -0.000038636 0.000000666 0.000131536 23 6 -0.000053195 -0.000041576 0.000102257 24 6 0.000157240 -0.000076905 -0.000060748 25 6 0.000100150 -0.000002438 -0.000017014 26 6 -0.000087912 0.000082417 0.000012034 27 6 -0.000065520 0.000070344 -0.000002484 28 6 0.000134253 -0.000045390 -0.000031354 29 6 -0.000158381 0.000031730 0.000078908 30 6 0.000026087 0.000011363 -0.000072449 31 6 0.000073598 -0.000055563 0.000059131 32 1 -0.000021783 -0.000009253 -0.000015679 33 1 -0.000028071 -0.000027457 0.000058577 34 1 0.000036509 0.000004993 0.000010693 35 1 0.000008911 -0.000086835 0.000050976 36 1 0.000010089 0.000042757 0.000006700 37 1 0.000018370 -0.000046646 -0.000002610 38 1 -0.000031564 0.000013931 -0.000022693 39 1 -0.000019278 0.000006284 -0.000027155 40 1 0.000008207 -0.000012327 0.000022566 41 1 0.000014002 -0.000025737 -0.000029666 42 1 -0.000006230 0.000011872 -0.000023224 43 1 0.000027778 -0.000001517 -0.000008895 44 1 0.000032490 -0.000047327 0.000046100 45 1 -0.000022785 0.000021864 -0.000064928 46 1 -0.000027728 -0.000026784 -0.000010921 47 1 0.000007569 0.000038626 0.000002065 48 1 -0.000020664 0.000014608 0.000019722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391351 RMS 0.000083417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251937 RMS 0.000047858 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.18D-06 DEPred=-5.41D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 7.1352D-01 7.7622D-02 Trust test= 7.74D-01 RLast= 2.59D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00232 0.00277 0.00662 0.00800 Eigenvalues --- 0.00931 0.01063 0.01252 0.01534 0.01577 Eigenvalues --- 0.01713 0.01761 0.01836 0.01929 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02164 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02334 0.02413 0.02480 0.02527 Eigenvalues --- 0.02703 0.03738 0.04310 0.04389 0.05022 Eigenvalues --- 0.05372 0.05464 0.05554 0.05626 0.05964 Eigenvalues --- 0.06879 0.07960 0.08547 0.09697 0.12842 Eigenvalues --- 0.15635 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16044 0.16196 0.16323 0.17947 Eigenvalues --- 0.18169 0.19399 0.20763 0.22028 0.22175 Eigenvalues --- 0.22468 0.22898 0.23288 0.23595 0.23796 Eigenvalues --- 0.24120 0.24316 0.24665 0.24971 0.24999 Eigenvalues --- 0.25005 0.25034 0.25484 0.25589 0.25918 Eigenvalues --- 0.26595 0.26947 0.28342 0.28952 0.29329 Eigenvalues --- 0.29850 0.32247 0.33826 0.34576 0.34724 Eigenvalues --- 0.34750 0.34853 0.34974 0.35189 0.35445 Eigenvalues --- 0.35618 0.35645 0.35669 0.35700 0.35753 Eigenvalues --- 0.35813 0.35946 0.36126 0.36239 0.36524 Eigenvalues --- 0.37745 0.37935 0.41269 0.41574 0.42163 Eigenvalues --- 0.42334 0.42756 0.43705 0.45184 0.46088 Eigenvalues --- 0.46258 0.46418 0.46666 0.46864 0.47047 Eigenvalues --- 0.47996 0.48167 0.48643 0.49237 0.50583 Eigenvalues --- 0.51395 0.52238 0.53644 0.54016 0.58997 Eigenvalues --- 0.64220 0.64465 1.32055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.77619088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01271 0.16626 0.33130 -0.19770 -0.21377 RFO-DIIS coefs: -0.02736 -0.02097 -0.01075 -0.03972 Iteration 1 RMS(Cart)= 0.00582700 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30452 0.00008 -0.00069 0.00039 -0.00031 3.30421 R2 3.25912 -0.00005 0.00003 -0.00013 -0.00010 3.25902 R3 2.58375 -0.00002 0.00004 -0.00001 0.00003 2.58378 R4 2.57346 -0.00000 0.00028 -0.00022 0.00006 2.57352 R5 2.67886 0.00015 -0.00004 0.00011 0.00007 2.67893 R6 1.84515 -0.00000 0.00004 -0.00008 -0.00004 1.84511 R7 2.57125 -0.00008 0.00006 -0.00014 -0.00008 2.57117 R8 2.54824 0.00004 -0.00013 0.00018 0.00005 2.54829 R9 2.75267 0.00010 -0.00021 0.00023 0.00002 2.75269 R10 2.49779 -0.00006 0.00013 -0.00010 0.00003 2.49782 R11 2.57338 0.00013 -0.00021 0.00022 0.00001 2.57339 R12 2.50296 -0.00005 0.00012 -0.00017 -0.00004 2.50292 R13 2.46293 -0.00002 0.00017 -0.00004 0.00013 2.46306 R14 2.61596 0.00002 -0.00009 0.00007 -0.00001 2.61594 R15 2.18595 0.00025 -0.00013 0.00016 0.00003 2.18598 R16 2.04018 -0.00003 0.00006 -0.00008 -0.00002 2.04017 R17 2.03833 -0.00003 0.00010 -0.00011 -0.00001 2.03832 R18 2.95196 0.00002 -0.00033 0.00032 -0.00001 2.95195 R19 2.05816 -0.00006 0.00014 -0.00020 -0.00006 2.05811 R20 2.05690 -0.00007 0.00022 -0.00022 -0.00001 2.05690 R21 2.97637 0.00016 -0.00067 0.00080 0.00013 2.97650 R22 2.89682 0.00004 -0.00005 0.00022 0.00018 2.89700 R23 2.91486 -0.00001 0.00004 -0.00005 -0.00001 2.91485 R24 2.85504 -0.00005 -0.00014 0.00005 -0.00009 2.85495 R25 2.06129 -0.00007 0.00016 -0.00025 -0.00009 2.06120 R26 2.06164 -0.00001 0.00002 -0.00002 -0.00000 2.06163 R27 2.06302 -0.00003 0.00007 -0.00011 -0.00004 2.06298 R28 2.06182 -0.00001 -0.00001 0.00001 0.00000 2.06183 R29 2.59092 0.00001 0.00013 -0.00003 0.00010 2.59102 R30 2.03732 -0.00001 -0.00002 0.00000 -0.00002 2.03731 R31 2.78384 0.00004 -0.00003 0.00009 0.00006 2.78390 R32 2.69950 -0.00013 0.00021 -0.00032 -0.00011 2.69939 R33 2.65486 0.00010 -0.00012 0.00025 0.00013 2.65499 R34 2.65323 0.00014 -0.00022 0.00035 0.00013 2.65336 R35 2.61881 0.00000 -0.00003 -0.00007 -0.00010 2.61871 R36 2.04601 -0.00003 0.00002 -0.00008 -0.00006 2.04595 R37 2.65320 0.00010 -0.00016 0.00029 0.00013 2.65333 R38 2.04596 -0.00002 0.00002 -0.00002 0.00001 2.04596 R39 2.65065 0.00006 -0.00015 0.00017 0.00001 2.65067 R40 2.62159 -0.00000 0.00006 -0.00009 -0.00002 2.62156 R41 2.04622 -0.00001 0.00001 0.00001 0.00002 2.04625 R42 2.04400 -0.00002 0.00001 -0.00005 -0.00004 2.04396 R43 2.64326 0.00002 -0.00003 0.00001 -0.00002 2.64324 R44 2.63861 -0.00006 0.00008 -0.00005 0.00003 2.63864 R45 2.61563 0.00000 -0.00002 0.00006 0.00004 2.61567 R46 2.04131 0.00001 -0.00005 0.00004 -0.00001 2.04130 R47 2.61519 0.00007 -0.00019 0.00018 -0.00001 2.61517 R48 2.63131 -0.00009 0.00021 -0.00023 -0.00002 2.63129 R49 2.04486 0.00002 -0.00006 0.00007 0.00001 2.04487 R50 2.61618 0.00004 -0.00009 0.00005 -0.00004 2.61614 R51 2.04558 -0.00002 0.00003 -0.00004 -0.00001 2.04557 A1 1.55987 -0.00005 0.00009 -0.00007 0.00003 1.55989 A2 1.87223 0.00006 0.00004 0.00021 0.00024 1.87247 A3 1.90586 0.00010 -0.00017 0.00026 0.00009 1.90595 A4 2.11752 -0.00009 0.00096 -0.00051 0.00045 2.11796 A5 2.25977 -0.00001 -0.00080 0.00025 -0.00055 2.25922 A6 1.79581 -0.00013 0.00032 -0.00045 -0.00012 1.79569 A7 1.79363 -0.00013 0.00031 -0.00038 -0.00007 1.79356 A8 1.96652 -0.00004 0.00001 -0.00013 -0.00012 1.96640 A9 2.00154 0.00014 -0.00040 0.00052 0.00012 2.00166 A10 2.12617 -0.00007 0.00016 -0.00029 -0.00013 2.12604 A11 2.15545 -0.00007 0.00025 -0.00023 0.00001 2.15546 A12 1.92792 0.00001 -0.00006 0.00005 -0.00002 1.92790 A13 2.15112 -0.00006 0.00030 -0.00033 -0.00003 2.15109 A14 2.20410 0.00005 -0.00023 0.00028 0.00005 2.20415 A15 1.98759 -0.00005 0.00022 -0.00002 0.00019 1.98779 A16 1.89054 0.00002 -0.00093 0.00056 -0.00037 1.89018 A17 1.85540 0.00003 0.00059 -0.00003 0.00057 1.85597 A18 1.92827 0.00002 -0.00032 0.00016 -0.00017 1.92810 A19 1.90786 0.00000 0.00021 -0.00027 -0.00006 1.90780 A20 1.89069 -0.00002 0.00027 -0.00043 -0.00016 1.89054 A21 1.91377 -0.00000 -0.00006 0.00005 -0.00001 1.91376 A22 1.92462 -0.00004 0.00000 -0.00014 -0.00014 1.92448 A23 1.86711 0.00005 0.00018 0.00004 0.00021 1.86732 A24 1.89992 0.00003 -0.00017 0.00018 0.00001 1.89993 A25 1.92562 -0.00007 0.00013 -0.00022 -0.00010 1.92553 A26 1.93276 0.00003 -0.00006 0.00010 0.00003 1.93279 A27 1.96062 -0.00000 0.00017 -0.00025 -0.00009 1.96053 A28 1.93536 -0.00008 -0.00008 -0.00021 -0.00030 1.93506 A29 1.87799 0.00007 -0.00038 0.00075 0.00037 1.87837 A30 1.91269 0.00007 -0.00046 0.00050 0.00004 1.91273 A31 1.89237 -0.00004 0.00025 -0.00030 -0.00006 1.89232 A32 1.88236 -0.00001 0.00055 -0.00050 0.00004 1.88240 A33 1.93552 0.00007 -0.00025 0.00036 0.00011 1.93563 A34 1.91818 -0.00005 0.00018 -0.00032 -0.00014 1.91804 A35 1.93359 -0.00003 0.00014 -0.00012 0.00001 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2.06411 A73 2.07107 0.00006 -0.00020 0.00022 0.00002 2.07109 A74 2.14799 -0.00006 0.00030 -0.00029 0.00000 2.14799 A75 2.05480 0.00002 -0.00015 0.00016 0.00001 2.05480 A76 2.10824 -0.00000 0.00008 -0.00008 -0.00000 2.10824 A77 2.12015 -0.00002 0.00007 -0.00007 -0.00000 2.12014 A78 2.08070 0.00000 -0.00000 -0.00003 -0.00004 2.08067 A79 2.11688 -0.00003 0.00008 -0.00010 -0.00002 2.11686 A80 2.08560 0.00002 -0.00008 0.00013 0.00005 2.08566 A81 2.08219 0.00000 -0.00014 0.00010 -0.00004 2.08216 A82 2.04404 -0.00003 0.00017 -0.00021 -0.00004 2.04400 A83 2.15696 0.00003 -0.00003 0.00010 0.00007 2.15703 A84 3.14387 -0.00022 -0.00019 -0.00214 -0.00233 3.14154 A85 3.14092 0.00008 0.00030 0.00208 0.00238 3.14330 D1 -0.00231 0.00008 0.00094 0.00046 0.00141 -0.00090 D2 3.11690 0.00005 0.00081 -0.00001 0.00080 3.11771 D3 0.00840 -0.00009 -0.00098 -0.00073 -0.00171 0.00668 D4 -3.11541 -0.00004 -0.00087 -0.00033 -0.00120 -3.11661 D5 1.32472 0.00001 0.00398 -0.00131 0.00267 1.32739 D6 -0.76709 -0.00000 0.00423 -0.00147 0.00276 -0.76433 D7 -2.87012 -0.00004 0.00420 -0.00153 0.00267 -2.86745 D8 -0.00406 -0.00001 -0.00040 0.00013 -0.00027 -0.00434 D9 -3.13687 -0.00001 0.00154 -0.00029 0.00126 -3.13561 D10 0.00408 -0.00000 0.00039 -0.00012 0.00026 0.00434 D11 -3.12742 0.00002 -0.00048 0.00053 0.00005 -3.12737 D12 3.13594 0.00001 -0.00176 0.00033 -0.00143 3.13451 D13 0.00445 0.00002 -0.00263 0.00099 -0.00164 0.00281 D14 -1.61723 0.00001 0.00327 0.00040 0.00367 -1.61357 D15 2.51316 0.00001 0.00423 -0.00021 0.00402 2.51718 D16 0.48453 0.00001 0.00407 0.00002 0.00409 0.48862 D17 1.53511 0.00001 0.00565 -0.00011 0.00554 1.54065 D18 -0.61768 -0.00000 0.00661 -0.00071 0.00589 -0.61179 D19 -2.64631 0.00000 0.00644 -0.00048 0.00596 -2.64035 D20 0.00287 0.00001 0.00029 -0.00009 0.00020 0.00308 D21 3.13732 0.00000 0.00009 0.00005 0.00014 3.13746 D22 -0.00054 -0.00001 -0.00007 0.00002 -0.00005 -0.00059 D23 -3.13485 -0.00000 0.00014 -0.00013 0.00001 -3.13484 D24 -0.00216 0.00001 -0.00020 0.00007 -0.00013 -0.00228 D25 3.12896 -0.00001 0.00071 -0.00062 0.00009 3.12905 D26 -0.00447 -0.00005 -0.00064 -0.00006 -0.00070 -0.00517 D27 -3.12328 -0.00001 -0.00053 0.00044 -0.00010 -3.12338 D28 0.01128 -0.00002 -0.00014 -0.00053 -0.00067 0.01062 D29 3.13729 0.00000 0.00018 -0.00042 -0.00024 3.13705 D30 0.95611 0.00003 0.00374 -0.00083 0.00291 0.95902 D31 3.06296 -0.00001 0.00360 -0.00087 0.00273 3.06569 D32 -1.09602 0.00000 0.00349 -0.00077 0.00272 -1.09330 D33 3.08825 0.00003 0.00244 0.00000 0.00245 3.09069 D34 -1.08809 -0.00000 0.00230 -0.00003 0.00226 -1.08582 D35 1.03612 0.00001 0.00219 0.00006 0.00225 1.03837 D36 -1.11595 0.00001 0.00271 -0.00059 0.00211 -1.11383 D37 0.99090 -0.00002 0.00256 -0.00063 0.00193 0.99284 D38 3.11512 -0.00001 0.00245 -0.00053 0.00192 3.11703 D39 -1.09221 -0.00004 0.00032 -0.00027 0.00006 -1.09215 D40 1.05469 -0.00002 -0.00022 0.00005 -0.00017 1.05452 D41 3.10945 -0.00004 0.00017 -0.00023 -0.00006 3.10939 D42 3.09081 -0.00004 0.00051 -0.00035 0.00016 3.09097 D43 -1.04548 -0.00001 -0.00003 -0.00004 -0.00007 -1.04555 D44 1.00928 -0.00003 0.00035 -0.00031 0.00004 1.00932 D45 0.97094 0.00001 0.00051 -0.00025 0.00026 0.97120 D46 3.11784 0.00003 -0.00004 0.00006 0.00003 3.11787 D47 -1.11058 0.00002 0.00035 -0.00021 0.00013 -1.11045 D48 -0.01552 0.00001 0.00002 0.00024 0.00026 -0.01526 D49 3.13543 0.00001 0.00024 -0.00014 0.00010 3.13553 D50 2.06518 -0.00000 0.00012 0.00019 0.00032 2.06549 D51 -1.06706 0.00000 0.00034 -0.00018 0.00016 -1.06690 D52 -2.11335 0.00001 -0.00005 0.00033 0.00028 -2.11307 D53 1.03759 0.00001 0.00017 -0.00004 0.00013 1.03772 D54 1.03333 -0.00003 -0.00104 0.00117 0.00013 1.03346 D55 3.12540 -0.00002 -0.00116 0.00123 0.00007 3.12547 D56 -1.07392 -0.00005 -0.00078 0.00078 0.00000 -1.07392 D57 -1.12625 0.00003 -0.00071 0.00125 0.00054 -1.12571 D58 0.96582 0.00004 -0.00083 0.00131 0.00048 0.96630 D59 3.04968 0.00001 -0.00045 0.00087 0.00042 3.05010 D60 3.10643 0.00003 -0.00125 0.00175 0.00050 3.10693 D61 -1.08468 0.00003 -0.00136 0.00181 0.00044 -1.08424 D62 0.99918 -0.00000 -0.00098 0.00136 0.00038 0.99955 D63 2.32382 0.00004 -0.00484 0.00175 -0.00309 2.32072 D64 -0.84256 0.00000 -0.00497 0.00121 -0.00375 -0.84632 D65 -1.78504 0.00003 -0.00501 0.00163 -0.00338 -1.78842 D66 1.33177 -0.00001 -0.00514 0.00110 -0.00404 1.32773 D67 0.27172 0.00001 -0.00466 0.00126 -0.00340 0.26832 D68 -2.89466 -0.00003 -0.00479 0.00073 -0.00406 -2.89872 D69 -0.01277 0.00008 0.00085 0.00087 0.00172 -0.01106 D70 -3.13757 0.00006 0.00051 0.00075 0.00126 -3.13631 D71 3.10907 0.00003 0.00072 0.00041 0.00114 3.11021 D72 -0.01572 0.00000 0.00038 0.00030 0.00068 -0.01504 D73 2.88711 0.00004 0.00540 0.00258 0.00798 2.89509 D74 -0.25762 0.00004 0.00544 0.00241 0.00785 -0.24977 D75 -0.27217 0.00006 0.00576 0.00270 0.00846 -0.26371 D76 2.86628 0.00006 0.00579 0.00254 0.00833 2.87462 D77 3.12947 0.00000 0.00030 -0.00008 0.00022 3.12969 D78 -0.02715 0.00002 0.00033 0.00050 0.00083 -0.02632 D79 -0.00903 0.00000 0.00026 0.00008 0.00034 -0.00869 D80 3.11753 0.00002 0.00030 0.00066 0.00096 3.11849 D81 -3.13146 -0.00000 -0.00025 0.00004 -0.00021 -3.13168 D82 0.00218 -0.00000 -0.00011 -0.00001 -0.00012 0.00205 D83 0.00707 -0.00000 -0.00022 -0.00012 -0.00034 0.00673 D84 3.14071 -0.00000 -0.00008 -0.00017 -0.00025 3.14046 D85 0.00521 0.00000 -0.00014 0.00006 -0.00008 0.00512 D86 3.13858 0.00000 -0.00006 0.00021 0.00015 3.13873 D87 -3.12158 -0.00001 -0.00018 -0.00051 -0.00069 -3.12228 D88 0.01179 -0.00001 -0.00010 -0.00036 -0.00046 0.01133 D89 3.13997 -0.00001 0.00001 -0.00009 -0.00007 3.13990 D90 0.00072 -0.00000 -0.00002 -0.00016 -0.00018 0.00054 D91 0.00659 -0.00001 -0.00007 -0.00023 -0.00030 0.00628 D92 -3.13267 -0.00001 -0.00010 -0.00031 -0.00041 -3.13308 D93 3.14129 0.00001 0.00003 0.00005 0.00008 3.14136 D94 0.00245 0.00001 -0.00010 0.00013 0.00003 0.00248 D95 -0.00265 0.00000 0.00007 0.00012 0.00019 -0.00246 D96 -3.14148 0.00000 -0.00007 0.00020 0.00014 -3.14134 D97 -0.00132 -0.00000 0.00006 0.00002 0.00008 -0.00125 D98 -3.13495 -0.00000 -0.00008 0.00007 -0.00001 -3.13497 D99 3.13750 -0.00000 0.00019 -0.00006 0.00013 3.13763 D100 0.00387 0.00000 0.00005 -0.00001 0.00004 0.00391 D101 -3.13347 0.00000 -0.00009 -0.00011 -0.00019 -3.13366 D102 0.01022 0.00001 -0.00020 0.00015 -0.00004 0.01018 D103 -0.00063 -0.00000 -0.00030 0.00025 -0.00005 -0.00068 D104 -3.14012 0.00001 -0.00040 0.00051 0.00011 -3.14001 D105 -0.00617 0.00000 -0.00012 0.00046 0.00035 -0.00583 D106 3.13478 -0.00000 0.00020 0.00001 0.00021 3.13499 D107 -3.13875 0.00001 0.00010 0.00010 0.00020 -3.13855 D108 0.00220 0.00000 0.00041 -0.00035 0.00006 0.00226 D109 3.14060 0.00000 0.00006 -0.00004 0.00002 3.14063 D110 -0.00101 -0.00000 0.00009 -0.00012 -0.00003 -0.00104 D111 -0.00310 -0.00001 0.00017 -0.00030 -0.00013 -0.00323 D112 3.13847 -0.00001 0.00020 -0.00038 -0.00018 3.13829 D113 -3.14048 0.00000 0.00006 -0.00002 0.00004 -3.14043 D114 0.00121 -0.00000 0.00012 -0.00013 -0.00001 0.00120 D115 0.00114 0.00001 0.00003 0.00006 0.00009 0.00124 D116 -3.14036 0.00000 0.00009 -0.00005 0.00004 -3.14032 D117 0.00038 -0.00001 0.00007 -0.00015 -0.00008 0.00030 D118 -3.14064 -0.00001 0.00012 -0.00020 -0.00008 -3.14072 D119 -3.14130 0.00000 0.00000 -0.00004 -0.00003 -3.14133 D120 0.00086 -0.00000 0.00006 -0.00009 -0.00003 0.00084 D121 3.13885 -0.00000 0.00001 -0.00013 -0.00013 3.13873 D122 -0.00211 0.00000 -0.00030 0.00031 0.00001 -0.00210 D123 -0.00330 0.00000 -0.00005 -0.00008 -0.00013 -0.00343 D124 3.13892 0.00000 -0.00035 0.00036 0.00000 3.13893 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.028015 0.001800 NO RMS Displacement 0.005827 0.001200 NO Predicted change in Energy=-2.469397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935192 8.069932 6.760991 2 9 0 -1.991414 10.800181 2.724199 3 9 0 2.436397 9.280050 -0.048173 4 8 0 1.113757 8.456444 4.498084 5 7 0 1.100986 11.304585 5.056888 6 7 0 2.118371 11.121079 5.941479 7 7 0 2.605197 12.813495 4.525905 8 7 0 -0.480976 7.371972 6.518296 9 7 0 3.721878 4.023098 11.953380 10 6 0 2.992565 12.044651 5.581022 11 6 0 1.413115 12.320071 4.226343 12 6 0 -0.100076 10.481608 5.101857 13 6 0 -0.037737 9.220553 4.182059 14 6 0 -1.339803 8.362787 4.405204 15 6 0 -1.395030 7.129787 3.480067 16 6 0 -1.452987 7.920930 5.845476 17 6 0 -2.151777 7.339008 8.112382 18 6 0 -0.848445 7.038652 7.810635 19 6 0 2.952712 4.534814 11.257209 20 6 0 0.131207 6.402228 8.708128 21 6 0 -0.097890 6.316917 10.091658 22 6 0 0.820258 5.704824 10.929918 23 6 0 2.001950 5.165007 10.397329 24 6 0 2.246121 5.249428 9.018656 25 6 0 1.318780 5.862433 8.188725 26 6 0 0.091616 9.638932 2.712911 27 6 0 1.216059 9.267781 1.968359 28 6 0 1.327202 9.658832 0.645254 29 6 0 0.365455 10.414477 -0.002199 30 6 0 -0.759961 10.792245 0.725507 31 6 0 -0.870626 10.402806 2.049388 32 1 0 3.932249 12.171204 6.097292 33 1 0 0.757577 12.665955 3.442710 34 1 0 0.927221 7.981372 5.330460 35 1 0 -2.196912 8.999534 4.182417 36 1 0 -2.694924 7.162151 9.026714 37 1 0 -0.994302 6.742929 10.524242 38 1 0 0.631655 5.648767 11.994565 39 1 0 3.156243 4.834036 8.604363 40 1 0 1.509159 5.919349 7.125519 41 1 0 1.992921 8.675098 2.428868 42 1 0 0.489636 10.698850 -1.038853 43 1 0 -1.547937 11.382797 0.275968 44 1 0 -0.952223 11.105443 4.835735 45 1 0 -0.216796 10.166534 6.137162 46 1 0 -0.534095 6.480373 3.645196 47 1 0 -2.302627 6.556593 3.678779 48 1 0 -1.407916 7.432417 2.431886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963936 0.000000 3 F 8.756887 5.440805 0.000000 4 O 4.654474 4.275729 4.805846 0.000000 5 N 5.445886 3.906251 5.651876 2.902469 0.000000 6 N 5.959832 5.229168 6.274269 3.192634 1.360606 7 N 7.628428 5.331830 5.782380 4.605330 2.195770 8 N 2.563050 5.331905 7.434403 2.792940 4.483722 9 N 9.362390 12.796419 13.165306 9.057499 10.365844 10 C 7.233880 5.877942 6.296045 4.192601 2.097734 11 C 6.587555 4.019617 5.344185 3.884722 1.348496 12 C 4.075142 3.054817 5.865173 2.437052 1.456662 13 C 4.045994 2.904726 4.900994 1.417629 2.530850 14 C 2.860203 3.031710 5.910468 2.457103 3.877669 15 C 3.744387 3.794575 5.634886 3.015027 5.113256 16 C 1.748514 4.280463 7.190940 2.947952 4.312050 17 C 1.724600 6.406087 9.561048 4.997552 5.970118 18 C 2.553391 6.428632 8.807662 4.102849 5.438896 19 C 8.208560 11.683812 12.271737 8.027871 9.364971 20 C 3.996922 7.723659 9.500977 4.786406 6.189113 21 C 4.713457 8.829753 10.863652 6.110134 7.187701 22 C 6.089097 10.059920 11.658158 7.001861 8.119644 23 C 6.785051 10.323714 11.235250 6.813482 8.186969 24 C 6.316509 9.401475 9.924188 5.657099 7.326108 25 C 5.000775 8.074638 8.987528 4.515724 6.282743 26 C 5.292474 2.384878 3.640107 2.372739 3.047532 27 C 6.452677 3.634203 2.357070 2.658616 3.701462 28 C 7.621997 4.078959 1.361848 4.041731 4.714041 29 C 7.882379 3.624479 2.361745 4.964514 5.189186 30 C 6.969195 2.347618 3.619671 4.816546 4.741990 31 C 5.648357 1.367276 4.073911 3.704350 3.707494 32 H 8.026374 6.953219 6.954357 4.929585 3.138395 33 H 6.765424 3.399166 5.144809 4.354384 2.139352 34 H 4.119769 4.822521 5.735318 0.976391 3.338978 35 H 2.838707 2.326147 6.280457 3.369737 4.117535 36 H 2.452610 7.311079 10.638116 6.057205 6.879550 37 H 4.437347 8.848514 11.400993 6.610192 7.422325 38 H 6.780467 10.925074 12.707119 8.019521 8.963254 39 H 7.139652 9.832070 9.754568 5.844238 7.660070 40 H 4.950772 7.446352 7.975960 3.673773 5.783304 41 H 6.589371 4.525276 2.588121 2.258847 3.823118 42 H 8.915056 4.508486 2.604672 6.006295 6.156193 43 H 7.413169 2.555377 4.516805 5.785708 5.466270 44 H 4.105253 2.373117 6.218308 3.376311 2.074664 45 H 3.489209 3.898602 6.788495 2.716866 2.049073 46 H 4.242657 4.651103 5.504816 2.710663 5.285772 47 H 3.491471 4.360747 6.615567 3.994042 6.002265 48 H 4.634669 3.430415 4.933881 3.417110 5.308381 6 7 8 9 10 6 N 0.000000 7 N 2.259452 0.000000 8 N 4.598383 6.565384 0.000000 9 N 9.439042 11.562242 7.643237 0.000000 10 C 1.321790 1.361782 5.897279 10.270547 0.000000 11 C 2.208316 1.324487 5.772721 11.570533 2.098971 12 C 2.456704 3.617723 3.438200 10.161842 3.498161 13 C 3.369919 4.473540 3.011929 10.076789 4.372111 14 C 4.682657 5.948647 2.486856 10.071170 5.805866 15 C 5.859431 7.028522 3.181977 10.374550 6.915265 16 C 4.796329 6.492097 1.303398 8.903864 6.069428 17 C 6.103364 8.090836 2.309496 7.761981 7.417217 18 C 5.381631 7.487717 1.384296 6.866131 6.692126 19 C 8.504822 10.675570 6.503613 1.156772 9.413731 20 C 5.819855 8.044623 2.471950 5.393036 7.057130 21 C 6.724267 8.971612 3.745505 4.828897 7.918565 22 C 7.476994 9.732965 4.892342 3.506433 8.574556 23 C 7.439284 9.661102 5.107105 2.585227 8.456218 24 C 6.630356 8.805047 4.265448 3.506330 7.651768 25 C 5.774324 7.961683 2.882389 4.830182 6.915308 26 C 4.090005 4.436540 4.466310 11.406255 4.735932 27 C 4.475998 4.587247 5.213055 11.553634 4.890636 28 C 5.551045 5.161843 6.556817 12.859614 5.729518 29 C 6.236931 5.592446 7.245008 13.966072 6.382126 30 C 5.966514 5.463768 6.732942 13.855445 6.263066 31 C 4.959676 4.901622 5.413771 12.644398 5.485649 32 H 2.101712 2.154730 6.533486 10.036417 1.079609 33 H 3.237630 2.146806 6.246559 12.486695 3.154928 34 H 3.413201 5.178062 1.940449 8.206163 4.564938 35 H 5.120246 6.142031 3.324112 10.962885 6.177339 36 H 6.954106 8.960260 3.352275 7.719739 8.249796 37 H 7.061066 9.262193 4.087396 5.628701 8.272774 38 H 8.294358 10.536085 5.847812 3.491987 9.360276 39 H 6.906160 8.978265 4.901241 3.491916 7.820508 40 H 5.369458 7.449063 2.537612 5.639160 6.488858 41 H 4.282171 4.679613 4.953960 10.739959 4.721149 42 H 7.180257 6.317741 8.313886 14.960319 7.204067 43 H 6.753394 6.112069 7.496118 14.774913 7.014116 44 H 3.263658 3.958367 4.122122 11.075545 4.122974 45 H 2.530307 4.191205 2.832778 9.331846 3.759869 46 H 5.817615 7.123149 3.008733 9.652845 6.866291 47 H 6.745336 7.997073 3.470750 10.544300 7.859794 48 H 6.193397 7.031784 4.190659 11.340066 7.110133 11 12 13 14 15 11 C 0.000000 12 C 2.536970 0.000000 13 C 3.422563 1.562106 0.000000 14 C 4.823965 2.551794 1.575098 0.000000 15 C 5.948247 3.942310 2.589660 1.542471 0.000000 16 C 5.494413 2.990052 2.541439 1.510772 2.494880 17 C 7.254015 4.811307 4.843224 3.930724 4.698380 18 C 6.771646 4.444264 4.310975 3.686696 4.365876 19 C 10.602531 9.086927 8.997594 8.945895 9.280123 20 C 7.533296 5.449772 5.334492 4.952052 5.494666 21 C 8.527773 6.499443 6.584685 6.169577 6.786491 22 C 9.436678 7.591507 7.657031 7.369025 7.901791 23 C 9.466928 7.792739 7.696581 7.569589 7.952883 24 C 8.582199 6.944181 6.661720 6.620860 6.889825 25 C 7.576969 5.733994 5.400971 5.256887 5.580538 26 C 3.350423 2.540456 1.533026 2.557609 3.015701 27 C 3.801814 3.608933 2.544543 3.645498 3.697846 28 C 4.462484 4.751357 3.816298 4.788514 4.673625 29 C 4.754939 5.125682 4.369901 5.151945 5.100458 30 C 4.394583 4.436709 3.865174 4.447320 4.626501 31 C 3.691951 3.149210 2.576763 3.151456 3.610332 32 H 3.141441 4.483890 5.304267 6.720248 7.787532 33 H 1.078631 2.873971 3.612472 4.882894 5.940056 34 H 4.503273 2.712707 1.945646 2.478099 3.089012 35 H 4.905119 2.727386 2.170458 1.090741 2.152270 36 H 8.156205 5.758171 5.896469 4.963490 5.697022 37 H 8.750069 6.646775 6.875822 6.339238 7.066162 38 H 10.269482 8.449924 8.616322 8.297648 8.876798 39 H 8.845693 7.400421 6.999987 7.092211 7.227929 40 H 7.027353 5.243954 4.685595 4.635417 4.815474 41 H 4.105230 3.845645 2.737658 3.887222 3.869265 42 H 5.586005 6.172785 5.451734 6.200145 6.058945 43 H 5.025114 5.118364 4.713125 5.119997 5.327075 44 H 2.727911 1.089103 2.194626 2.803165 4.223713 45 H 3.308407 1.088463 2.179305 2.741227 4.203596 46 H 6.183157 4.280201 2.836051 2.184093 1.090970 47 H 6.879261 4.720394 3.532662 2.171879 1.091682 48 H 5.921777 4.258728 2.852705 2.182708 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.442499 0.000000 18 C 2.237350 1.371109 0.000000 19 C 7.756469 6.618856 5.709367 0.000000 20 C 3.607063 2.538599 1.473176 4.236265 0.000000 21 C 4.737003 3.029959 2.507448 3.720293 1.404962 22 C 5.994191 4.409316 3.780687 2.454262 2.428480 23 C 6.344373 5.215430 4.280921 1.428455 2.807810 24 C 5.557822 4.952694 3.773191 2.453786 2.428628 25 C 4.172639 3.772382 2.494656 3.721277 1.404097 26 C 3.892339 6.283053 5.799307 10.355816 6.813255 27 C 4.895902 7.267152 6.585088 10.568807 7.403565 28 C 6.147525 8.558205 7.933565 11.895858 8.777574 29 C 6.612096 9.035562 8.597100 12.962971 9.592852 30 C 5.910907 8.272117 8.018499 12.800630 9.153615 31 C 4.572651 6.912893 6.671580 11.568717 7.832439 32 H 6.865058 8.026586 7.220365 9.268155 7.385491 33 H 5.759787 7.658103 7.302370 11.489146 8.206780 34 H 2.436039 4.199041 3.192644 7.148968 3.812607 35 H 2.117210 4.266615 4.339053 9.823698 5.713860 36 H 3.498346 1.078096 2.214404 6.616177 2.943806 37 H 4.846538 2.740826 2.733567 4.581696 2.163590 38 H 6.878935 5.067125 4.650564 2.678039 3.408639 39 H 6.195593 5.889993 4.639813 2.677416 3.408935 40 H 3.797255 4.048677 2.698244 4.590386 2.153271 41 H 4.910831 7.160027 6.301962 9.798100 6.932605 42 H 7.673631 10.100035 9.669589 13.973376 10.658005 43 H 6.558427 8.838905 8.725371 13.701765 9.936142 44 H 3.378087 5.134334 5.039800 9.982836 6.187849 45 H 2.579921 3.954813 3.603212 8.244813 4.571758 46 H 2.785821 4.828032 4.214424 8.595683 5.107055 47 H 2.697754 4.504638 4.406729 9.441334 5.589430 48 H 3.448663 5.729755 5.422085 10.261458 6.543807 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.414470 1.404083 0.000000 24 C 2.790207 2.427631 1.402672 0.000000 25 C 2.415505 2.790610 2.414758 1.387271 0.000000 26 C 8.094294 9.139329 9.094815 7.979477 6.764053 27 C 8.741970 9.651988 9.407333 8.180151 7.092242 28 C 10.120959 11.030208 10.758843 9.507949 8.444919 29 C 10.903698 11.912131 11.763726 10.563638 9.419192 30 C 10.401523 11.511253 11.525541 10.418045 9.182801 31 C 9.053712 10.187931 10.265201 9.210977 7.943547 32 H 8.152893 8.651754 8.444121 7.699895 7.141773 33 H 9.233126 10.223481 10.304339 9.397436 8.314296 34 H 5.146870 6.045498 5.895771 4.775542 3.579511 35 H 6.820663 8.092416 8.423727 7.562608 6.184820 36 H 2.931400 4.254703 5.284675 5.298348 4.301315 37 H 1.082668 2.129523 3.388728 3.872684 3.402979 38 H 2.144695 1.082676 2.159374 3.409107 3.873269 39 H 3.873031 3.409297 2.157931 1.082827 2.146306 40 H 3.396858 3.872216 3.393614 2.139129 1.081615 41 H 8.285581 9.081053 8.707307 7.431327 6.445270 42 H 11.976426 12.973091 12.794404 11.573025 10.451153 43 H 11.140626 12.302617 12.397765 11.333476 10.064999 44 H 7.161326 8.333514 8.657208 7.875223 6.624889 45 H 5.520120 6.629695 6.934489 6.208615 5.009211 46 H 6.463270 7.450028 7.331645 6.174050 4.945569 47 H 6.785523 7.940840 8.099680 7.135409 5.825466 48 H 7.850644 8.953541 8.956374 7.842382 6.560558 26 27 28 29 30 26 C 0.000000 27 C 1.398743 0.000000 28 C 2.408790 1.384153 0.000000 29 C 2.836949 2.433421 1.383891 0.000000 30 C 2.450528 2.788068 2.376408 1.392417 0.000000 31 C 1.396308 2.376784 2.712110 2.395212 1.384403 32 H 5.711120 5.731984 6.543928 7.280927 7.264601 33 H 3.184177 3.732493 4.146447 4.134043 3.632755 34 H 3.208941 3.611371 4.992495 5.888364 5.652714 35 H 2.793858 4.077056 5.036425 5.106741 4.150768 36 H 7.332350 8.339654 9.625995 10.072974 9.264540 37 H 8.401366 9.190414 10.558706 11.230992 10.605050 38 H 10.117419 10.675374 12.057001 12.911437 12.465297 39 H 8.196839 8.213340 9.485328 10.630274 10.626066 40 H 5.942713 6.155827 7.484028 8.504034 8.357881 41 H 2.150492 1.080211 2.142940 3.403553 3.868088 42 H 3.918875 3.408661 2.149272 1.082100 2.164066 43 H 3.415830 3.870033 3.372662 2.162426 1.082471 44 H 2.783278 4.037361 4.984835 5.061552 4.126624 45 H 3.478359 4.498861 5.727368 6.171892 5.474720 46 H 3.352189 3.693842 4.750440 5.439656 5.212278 47 H 4.020710 4.759960 5.657014 5.962510 5.389098 48 H 2.682588 3.235531 3.953460 4.238195 3.823613 31 32 33 34 35 31 C 0.000000 32 H 6.525363 0.000000 33 H 3.116767 4.167748 0.000000 34 H 4.456571 5.212765 5.053483 0.000000 35 H 2.877155 7.161903 4.766427 3.480641 0.000000 36 H 7.906515 8.808607 8.566955 5.239594 5.204921 37 H 9.232180 8.563584 9.396777 5.674625 6.837930 38 H 11.124940 9.392228 11.063047 7.066733 8.958688 39 H 9.497082 7.792409 9.681695 5.058924 8.096990 40 H 7.178570 6.783385 7.722995 2.795144 5.646623 41 H 3.365840 5.425964 4.298941 3.167997 4.553559 42 H 3.387505 8.058783 4.901603 6.938610 6.112846 43 H 2.136388 8.033794 4.121911 6.576016 4.621846 44 H 2.874731 5.156107 2.701691 3.679250 2.531981 45 H 4.146470 4.608131 3.802181 2.595087 3.017247 46 H 4.247981 7.638493 6.322250 2.688598 3.065899 47 H 4.415755 8.731938 6.837023 3.897430 2.496555 48 H 3.042728 8.025501 5.753351 3.762439 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.304442 0.000000 38 H 4.707929 2.450057 0.000000 39 H 6.311470 4.955486 4.304743 0.000000 40 H 4.778432 4.300805 4.954880 2.465313 0.000000 41 H 8.233861 8.842616 10.124934 7.365040 5.466874 42 H 11.133970 12.310831 13.978323 11.597347 9.515252 43 H 9.782893 11.263304 13.227065 11.592142 9.279626 44 H 6.012559 7.168851 9.139630 8.391222 6.180379 45 H 4.849427 5.618902 7.445755 6.774955 4.689814 46 H 5.839069 6.899420 8.471275 6.397058 4.074590 47 H 5.396388 6.971858 8.864900 7.551678 5.178398 48 H 6.724670 8.132202 9.939120 8.104481 5.729651 41 42 43 44 45 41 H 0.000000 42 H 4.287252 0.000000 43 H 4.950181 2.519572 0.000000 44 H 4.513696 6.062595 4.606873 0.000000 45 H 4.567130 7.230325 6.132278 1.765252 0.000000 46 H 3.561192 6.386227 6.034346 4.794109 4.460758 47 H 4.949956 6.871031 5.953228 4.884073 4.840043 48 H 3.620767 5.129943 4.502564 4.413305 4.756389 46 47 48 46 H 0.000000 47 H 1.770491 0.000000 48 H 1.772590 1.767008 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): 0.2255256 0.0705301 0.0649055 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 3100.6708283391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.008288 0.000437 0.000403 Rot= 1.000000 0.000012 -0.000078 0.000211 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3602. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3602 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1419 187. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82705094 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000136300 -0.000019642 0.000050892 2 9 0.000004421 -0.000007064 -0.000016124 3 9 -0.000011532 -0.000000666 0.000027823 4 8 0.000047568 -0.000069518 0.000023406 5 7 0.000100375 0.000159906 -0.000001209 6 7 0.000010237 -0.000044867 0.000067217 7 7 0.000025354 0.000127464 -0.000118301 8 7 -0.000087141 0.000011821 -0.000024603 9 7 0.000164838 -0.000060805 0.000141042 10 6 -0.000136474 -0.000145424 0.000050993 11 6 0.000100778 0.000007458 -0.000060681 12 6 -0.000091618 -0.000045932 0.000015696 13 6 0.000104737 0.000058691 -0.000075744 14 6 -0.000287672 -0.000042868 -0.000036618 15 6 0.000066187 0.000004531 -0.000019829 16 6 0.000298112 -0.000005083 -0.000014552 17 6 0.000019915 0.000056765 -0.000072710 18 6 -0.000007131 -0.000025262 0.000038605 19 6 -0.000238509 0.000067120 -0.000210554 20 6 -0.000049921 0.000022090 -0.000023568 21 6 -0.000042065 0.000000749 0.000040504 22 6 0.000007277 -0.000005907 0.000115912 23 6 0.000034002 0.000004598 0.000027397 24 6 0.000118759 -0.000053115 -0.000027771 25 6 0.000048357 0.000012174 -0.000011305 26 6 -0.000097505 0.000061076 0.000028013 27 6 -0.000064461 0.000066035 -0.000007541 28 6 0.000149147 -0.000058126 -0.000023663 29 6 -0.000144086 0.000034034 0.000063776 30 6 0.000032741 0.000005720 -0.000077806 31 6 0.000070588 -0.000055287 0.000102095 32 1 -0.000013033 -0.000001455 -0.000017082 33 1 -0.000035805 -0.000021432 0.000054738 34 1 0.000029338 0.000014048 0.000035258 35 1 0.000011412 -0.000042655 0.000036696 36 1 0.000013968 0.000025790 0.000002176 37 1 0.000009490 -0.000040279 -0.000007180 38 1 -0.000013721 0.000010311 -0.000024392 39 1 -0.000021795 0.000010125 -0.000012934 40 1 -0.000001152 -0.000005369 0.000014250 41 1 0.000020241 -0.000026381 -0.000025788 42 1 -0.000005774 0.000010769 -0.000020141 43 1 0.000023362 -0.000000416 -0.000006145 44 1 0.000024957 -0.000029945 0.000035626 45 1 0.000002922 0.000016906 -0.000047180 46 1 -0.000028241 -0.000020414 -0.000010990 47 1 -0.000005374 0.000024319 0.000000340 48 1 -0.000019774 0.000015414 0.000021956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298112 RMS 0.000070523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221124 RMS 0.000037382 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= -2.21D-06 DEPred=-2.47D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 7.1352D-01 7.3862D-02 Trust test= 8.97D-01 RLast= 2.46D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00231 0.00287 0.00649 0.00813 Eigenvalues --- 0.00942 0.01070 0.01251 0.01546 0.01585 Eigenvalues --- 0.01759 0.01774 0.01921 0.02041 0.02056 Eigenvalues --- 0.02067 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02194 0.02199 Eigenvalues --- 0.02228 0.02231 0.02244 0.02261 0.02281 Eigenvalues --- 0.02286 0.02343 0.02453 0.02487 0.02518 Eigenvalues --- 0.02709 0.04261 0.04358 0.04882 0.05132 Eigenvalues --- 0.05376 0.05461 0.05596 0.05706 0.05981 Eigenvalues --- 0.06858 0.07973 0.08623 0.09701 0.12854 Eigenvalues --- 0.15674 0.15944 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16021 0.16071 0.16157 0.16362 0.17704 Eigenvalues --- 0.18151 0.19336 0.20895 0.22038 0.22153 Eigenvalues --- 0.22494 0.22888 0.23229 0.23610 0.23926 Eigenvalues --- 0.24189 0.24311 0.24641 0.24984 0.25000 Eigenvalues --- 0.25020 0.25023 0.25358 0.25600 0.25726 Eigenvalues --- 0.26764 0.27019 0.28321 0.28858 0.29530 Eigenvalues --- 0.30020 0.32201 0.34171 0.34579 0.34740 Eigenvalues --- 0.34792 0.34823 0.34998 0.35125 0.35465 Eigenvalues --- 0.35611 0.35646 0.35674 0.35706 0.35762 Eigenvalues --- 0.35796 0.35946 0.36129 0.36237 0.36706 Eigenvalues --- 0.37544 0.38515 0.41106 0.41497 0.42159 Eigenvalues --- 0.42266 0.42808 0.43655 0.45193 0.45677 Eigenvalues --- 0.46337 0.46423 0.46506 0.46793 0.47149 Eigenvalues --- 0.47986 0.48179 0.48500 0.49210 0.50605 Eigenvalues --- 0.51399 0.51851 0.53356 0.54212 0.59103 Eigenvalues --- 0.64298 0.64596 1.31262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.26539384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61404 -0.21849 -0.15051 -0.04189 -0.10303 RFO-DIIS coefs: -0.15752 0.02583 0.01282 0.03676 -0.01801 Iteration 1 RMS(Cart)= 0.00952012 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30421 0.00010 -0.00053 0.00031 -0.00022 3.30399 R2 3.25902 -0.00004 -0.00011 -0.00005 -0.00016 3.25887 R3 2.58378 -0.00001 0.00007 -0.00000 0.00007 2.58384 R4 2.57352 -0.00002 0.00005 -0.00012 -0.00007 2.57345 R5 2.67893 0.00011 -0.00013 0.00017 0.00003 2.67896 R6 1.84511 0.00002 -0.00016 0.00006 -0.00010 1.84501 R7 2.57117 -0.00005 0.00008 -0.00019 -0.00010 2.57107 R8 2.54829 0.00002 -0.00003 0.00014 0.00011 2.54840 R9 2.75269 0.00009 -0.00010 0.00012 0.00002 2.75271 R10 2.49782 -0.00007 0.00011 -0.00010 0.00001 2.49783 R11 2.57339 0.00012 -0.00010 0.00020 0.00010 2.57349 R12 2.50292 -0.00003 0.00011 -0.00019 -0.00008 2.50284 R13 2.46306 -0.00005 0.00019 -0.00006 0.00013 2.46320 R14 2.61594 0.00003 -0.00003 0.00005 0.00002 2.61596 R15 2.18598 0.00022 -0.00003 0.00012 0.00009 2.18607 R16 2.04017 -0.00002 0.00006 -0.00008 -0.00002 2.04014 R17 2.03832 -0.00002 0.00004 -0.00006 -0.00002 2.03830 R18 2.95195 0.00001 -0.00002 0.00002 0.00000 2.95195 R19 2.05811 -0.00004 -0.00006 -0.00006 -0.00011 2.05799 R20 2.05690 -0.00005 0.00006 -0.00010 -0.00004 2.05686 R21 2.97650 0.00015 -0.00024 0.00066 0.00042 2.97692 R22 2.89700 -0.00004 0.00035 -0.00021 0.00014 2.89714 R23 2.91485 -0.00001 -0.00004 -0.00001 -0.00005 2.91480 R24 2.85495 -0.00001 -0.00012 0.00005 -0.00007 2.85488 R25 2.06120 -0.00004 -0.00006 -0.00008 -0.00013 2.06107 R26 2.06163 -0.00001 0.00000 -0.00003 -0.00003 2.06160 R27 2.06298 -0.00001 -0.00005 0.00000 -0.00005 2.06293 R28 2.06183 -0.00002 0.00005 -0.00005 -0.00000 2.06182 R29 2.59102 -0.00001 0.00016 -0.00004 0.00011 2.59113 R30 2.03731 -0.00001 -0.00000 -0.00003 -0.00003 2.03727 R31 2.78390 0.00004 0.00002 0.00010 0.00013 2.78402 R32 2.69939 -0.00009 -0.00006 -0.00014 -0.00020 2.69919 R33 2.65499 0.00007 0.00014 0.00007 0.00021 2.65520 R34 2.65336 0.00007 0.00012 0.00008 0.00020 2.65356 R35 2.61871 0.00003 -0.00020 0.00008 -0.00012 2.61859 R36 2.04595 -0.00003 -0.00005 -0.00005 -0.00010 2.04584 R37 2.65333 0.00005 0.00016 0.00003 0.00019 2.65352 R38 2.04596 -0.00002 0.00004 -0.00005 -0.00001 2.04595 R39 2.65067 0.00004 -0.00001 0.00003 0.00002 2.65069 R40 2.62156 0.00002 -0.00007 0.00007 -0.00000 2.62156 R41 2.04625 -0.00002 0.00006 -0.00005 0.00001 2.04626 R42 2.04396 -0.00002 -0.00005 -0.00003 -0.00007 2.04388 R43 2.64324 0.00002 -0.00002 0.00001 -0.00001 2.64323 R44 2.63864 -0.00009 0.00011 -0.00018 -0.00007 2.63857 R45 2.61567 -0.00001 0.00008 -0.00003 0.00006 2.61573 R46 2.04130 0.00002 -0.00005 0.00006 0.00001 2.04131 R47 2.61517 0.00007 -0.00007 0.00013 0.00007 2.61524 R48 2.63129 -0.00007 0.00002 -0.00011 -0.00009 2.63120 R49 2.04487 0.00002 -0.00001 0.00005 0.00004 2.04491 R50 2.61614 0.00005 -0.00010 0.00009 -0.00001 2.61613 R51 2.04557 -0.00002 0.00001 -0.00003 -0.00003 2.04555 A1 1.55989 -0.00004 0.00013 -0.00012 0.00001 1.55990 A2 1.87247 0.00004 -0.00010 0.00046 0.00036 1.87283 A3 1.90595 0.00007 -0.00030 0.00038 0.00008 1.90603 A4 2.11796 -0.00010 0.00111 -0.00057 0.00053 2.11849 A5 2.25922 0.00003 -0.00083 0.00020 -0.00064 2.25858 A6 1.79569 -0.00008 0.00061 -0.00070 -0.00009 1.79560 A7 1.79356 -0.00010 0.00055 -0.00061 -0.00006 1.79350 A8 1.96640 0.00001 -0.00021 0.00014 -0.00008 1.96632 A9 2.00166 0.00010 -0.00073 0.00082 0.00008 2.00174 A10 2.12604 -0.00005 0.00027 -0.00038 -0.00010 2.12594 A11 2.15546 -0.00006 0.00046 -0.00044 0.00002 2.15548 A12 1.92790 0.00001 -0.00014 0.00011 -0.00002 1.92788 A13 2.15109 -0.00006 0.00002 -0.00025 -0.00023 2.15085 A14 2.20415 0.00005 0.00013 0.00013 0.00026 2.20440 A15 1.98779 -0.00004 0.00020 -0.00002 0.00018 1.98796 A16 1.89018 0.00002 -0.00070 0.00023 -0.00047 1.88971 A17 1.85597 0.00001 0.00104 -0.00025 0.00079 1.85676 A18 1.92810 0.00002 -0.00044 0.00017 -0.00028 1.92783 A19 1.90780 0.00001 0.00011 -0.00011 -0.00000 1.90780 A20 1.89054 -0.00001 -0.00018 -0.00003 -0.00021 1.89032 A21 1.91376 -0.00000 0.00010 0.00001 0.00012 1.91388 A22 1.92448 -0.00000 -0.00059 0.00053 -0.00006 1.92441 A23 1.86732 0.00002 0.00043 -0.00017 0.00025 1.86757 A24 1.89993 0.00001 0.00005 0.00000 0.00005 1.89998 A25 1.92553 -0.00004 0.00003 -0.00034 -0.00031 1.92522 A26 1.93279 0.00001 -0.00001 -0.00003 -0.00005 1.93274 A27 1.96053 -0.00001 -0.00027 0.00010 -0.00017 1.96036 A28 1.93506 -0.00004 -0.00049 0.00021 -0.00028 1.93479 A29 1.87837 0.00003 0.00038 0.00008 0.00045 1.87882 A30 1.91273 0.00005 0.00000 0.00023 0.00023 1.91297 A31 1.89232 -0.00002 0.00003 -0.00021 -0.00018 1.89214 A32 1.88240 -0.00001 0.00040 -0.00045 -0.00005 1.88235 A33 1.93563 0.00006 -0.00009 0.00036 0.00027 1.93590 A34 1.91804 -0.00003 -0.00008 -0.00017 -0.00025 1.91779 A35 1.93361 -0.00003 0.00012 -0.00020 -0.00008 1.93352 A36 1.89228 -0.00001 -0.00002 0.00000 -0.00002 1.89226 A37 1.89636 0.00000 -0.00003 0.00012 0.00009 1.89645 A38 1.88671 0.00001 0.00011 -0.00013 -0.00002 1.88669 A39 1.97989 0.00001 0.00014 -0.00006 0.00008 1.97997 A40 2.13856 -0.00014 0.00089 -0.00061 0.00027 2.13883 A41 2.16449 0.00013 -0.00103 0.00065 -0.00037 2.16412 A42 1.93071 0.00005 -0.00016 0.00023 0.00007 1.93078 A43 2.10045 -0.00003 -0.00026 -0.00006 -0.00032 2.10013 A44 2.25184 -0.00003 0.00042 -0.00016 0.00025 2.25210 A45 1.98782 -0.00003 0.00011 -0.00018 -0.00007 1.98775 A46 2.09007 0.00003 -0.00015 0.00014 -0.00000 2.09007 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11499 0.00001 0.00005 0.00005 0.00010 2.11509 A49 2.09805 0.00000 0.00002 0.00002 0.00004 2.09809 A50 2.07014 -0.00001 -0.00007 -0.00008 -0.00014 2.07000 A51 2.11118 0.00001 0.00005 0.00005 0.00009 2.11127 A52 2.09969 0.00001 0.00029 -0.00003 0.00026 2.09995 A53 2.07223 -0.00001 -0.00033 -0.00001 -0.00034 2.07189 A54 2.09207 -0.00003 -0.00002 -0.00005 -0.00007 2.09200 A55 2.09704 -0.00001 -0.00009 -0.00002 -0.00011 2.09693 A56 2.09405 0.00003 0.00010 0.00008 0.00018 2.09423 A57 2.09606 -0.00002 -0.00004 -0.00004 -0.00009 2.09598 A58 2.09712 -0.00003 0.00002 -0.00005 -0.00002 2.09709 A59 2.09000 0.00005 0.00002 0.00009 0.00011 2.09011 A60 2.09237 -0.00004 -0.00002 -0.00010 -0.00011 2.09225 A61 2.09356 0.00004 0.00008 0.00010 0.00019 2.09375 A62 2.09725 0.00000 -0.00007 -0.00001 -0.00007 2.09718 A63 2.11059 0.00002 0.00003 0.00009 0.00012 2.11071 A64 2.08549 -0.00001 0.00012 -0.00007 0.00004 2.08553 A65 2.08709 -0.00002 -0.00015 -0.00002 -0.00017 2.08692 A66 2.10080 -0.00000 0.00020 -0.00011 0.00010 2.10090 A67 2.14904 0.00001 -0.00012 0.00010 -0.00002 2.14902 A68 2.03332 -0.00001 -0.00008 0.00000 -0.00007 2.03324 A69 2.09256 0.00004 -0.00006 0.00015 0.00009 2.09265 A70 2.09071 0.00001 -0.00007 0.00007 0.00000 2.09071 A71 2.09992 -0.00005 0.00013 -0.00022 -0.00009 2.09983 A72 2.06411 0.00001 -0.00001 0.00004 0.00002 2.06413 A73 2.07109 0.00006 -0.00008 0.00018 0.00011 2.07119 A74 2.14799 -0.00006 0.00009 -0.00022 -0.00013 2.14786 A75 2.05480 0.00002 -0.00001 0.00009 0.00007 2.05488 A76 2.10824 0.00000 -0.00003 -0.00003 -0.00006 2.10818 A77 2.12014 -0.00002 0.00004 -0.00006 -0.00002 2.12013 A78 2.08067 0.00001 -0.00007 0.00003 -0.00004 2.08062 A79 2.11686 -0.00002 0.00004 -0.00008 -0.00004 2.11682 A80 2.08566 0.00001 0.00003 0.00005 0.00008 2.08574 A81 2.08216 0.00001 -0.00011 0.00007 -0.00004 2.08212 A82 2.04400 -0.00001 -0.00002 -0.00003 -0.00005 2.04395 A83 2.15703 0.00001 0.00013 -0.00005 0.00008 2.15711 A84 3.14154 -0.00001 0.00054 -0.00027 0.00028 3.14182 A85 3.14330 -0.00008 0.00172 -0.00385 -0.00213 3.14117 D1 -0.00090 0.00001 0.00080 0.00020 0.00100 0.00010 D2 3.11771 -0.00000 0.00101 -0.00074 0.00026 3.11797 D3 0.00668 -0.00001 -0.00111 -0.00024 -0.00135 0.00534 D4 -3.11661 -0.00002 -0.00112 -0.00040 -0.00153 -3.11813 D5 1.32739 -0.00001 0.00404 -0.00149 0.00255 1.32994 D6 -0.76433 -0.00002 0.00428 -0.00183 0.00245 -0.76188 D7 -2.86745 -0.00004 0.00438 -0.00198 0.00239 -2.86506 D8 -0.00434 -0.00000 -0.00045 0.00007 -0.00037 -0.00471 D9 -3.13561 -0.00002 0.00209 -0.00076 0.00134 -3.13427 D10 0.00434 -0.00000 0.00052 -0.00019 0.00033 0.00467 D11 -3.12737 0.00002 -0.00029 0.00044 0.00015 -3.12722 D12 3.13451 0.00001 -0.00229 0.00073 -0.00155 3.13296 D13 0.00281 0.00003 -0.00310 0.00136 -0.00173 0.00107 D14 -1.61357 0.00001 0.00495 0.00011 0.00506 -1.60851 D15 2.51718 0.00000 0.00591 -0.00027 0.00564 2.52282 D16 0.48862 0.00001 0.00593 -0.00022 0.00571 0.49433 D17 1.54065 -0.00001 0.00806 -0.00092 0.00714 1.54779 D18 -0.61179 -0.00001 0.00901 -0.00129 0.00772 -0.60406 D19 -2.64035 -0.00001 0.00903 -0.00124 0.00779 -2.63256 D20 0.00308 0.00000 0.00025 0.00006 0.00031 0.00339 D21 3.13746 0.00000 0.00008 0.00013 0.00021 3.13767 D22 -0.00059 -0.00000 0.00005 -0.00017 -0.00012 -0.00071 D23 -3.13484 -0.00000 0.00022 -0.00024 -0.00002 -3.13485 D24 -0.00228 0.00000 -0.00034 0.00021 -0.00013 -0.00241 D25 3.12905 -0.00001 0.00050 -0.00044 0.00006 3.12911 D26 -0.00517 -0.00000 -0.00026 -0.00010 -0.00036 -0.00554 D27 -3.12338 0.00001 -0.00050 0.00088 0.00037 -3.12301 D28 0.01062 -0.00001 -0.00062 -0.00009 -0.00072 0.00990 D29 3.13705 -0.00000 -0.00041 -0.00010 -0.00050 3.13654 D30 0.95902 -0.00000 0.00583 -0.00130 0.00453 0.96355 D31 3.06569 0.00000 0.00520 -0.00064 0.00456 3.07025 D32 -1.09330 -0.00000 0.00523 -0.00089 0.00434 -1.08896 D33 3.09069 0.00000 0.00472 -0.00088 0.00384 3.09453 D34 -1.08582 0.00001 0.00409 -0.00023 0.00387 -1.08196 D35 1.03837 0.00000 0.00413 -0.00048 0.00365 1.04202 D36 -1.11383 0.00000 0.00430 -0.00089 0.00341 -1.11042 D37 0.99284 0.00001 0.00367 -0.00023 0.00344 0.99627 D38 3.11703 0.00000 0.00370 -0.00049 0.00322 3.12025 D39 -1.09215 -0.00003 -0.00017 -0.00011 -0.00028 -1.09243 D40 1.05452 -0.00000 -0.00073 0.00042 -0.00031 1.05421 D41 3.10939 -0.00002 -0.00029 0.00004 -0.00025 3.10913 D42 3.09097 -0.00004 0.00003 -0.00045 -0.00042 3.09055 D43 -1.04555 -0.00001 -0.00053 0.00008 -0.00045 -1.04600 D44 1.00932 -0.00002 -0.00009 -0.00030 -0.00039 1.00893 D45 0.97120 -0.00000 -0.00003 -0.00001 -0.00004 0.97116 D46 3.11787 0.00003 -0.00058 0.00051 -0.00007 3.11780 D47 -1.11045 0.00001 -0.00015 0.00013 -0.00001 -1.11046 D48 -0.01526 0.00001 -0.00083 0.00005 -0.00078 -0.01604 D49 3.13553 0.00001 -0.00151 0.00056 -0.00095 3.13458 D50 2.06549 -0.00001 -0.00044 -0.00022 -0.00066 2.06484 D51 -1.06690 -0.00000 -0.00112 0.00029 -0.00083 -1.06773 D52 -2.11307 -0.00001 -0.00037 -0.00046 -0.00083 -2.11390 D53 1.03772 -0.00000 -0.00105 0.00005 -0.00100 1.03672 D54 1.03346 -0.00001 -0.00023 0.00085 0.00062 1.03408 D55 3.12547 0.00000 -0.00037 0.00097 0.00060 3.12607 D56 -1.07392 -0.00003 -0.00021 0.00058 0.00037 -1.07355 D57 -1.12571 0.00001 0.00059 0.00034 0.00093 -1.12478 D58 0.96630 0.00002 0.00045 0.00046 0.00091 0.96721 D59 3.05010 -0.00001 0.00061 0.00007 0.00068 3.05078 D60 3.10693 0.00001 0.00009 0.00087 0.00096 3.10789 D61 -1.08424 0.00002 -0.00005 0.00099 0.00094 -1.08330 D62 0.99955 -0.00001 0.00011 0.00060 0.00072 1.00027 D63 2.32072 0.00002 -0.00607 0.00189 -0.00418 2.31654 D64 -0.84632 0.00001 -0.00582 0.00083 -0.00499 -0.85130 D65 -1.78842 0.00002 -0.00675 0.00232 -0.00443 -1.79285 D66 1.32773 0.00000 -0.00651 0.00127 -0.00524 1.32249 D67 0.26832 0.00001 -0.00649 0.00194 -0.00454 0.26377 D68 -2.89872 -0.00000 -0.00624 0.00089 -0.00535 -2.90407 D69 -0.01106 0.00001 0.00121 0.00024 0.00146 -0.00960 D70 -3.13631 0.00001 0.00098 0.00025 0.00123 -3.13508 D71 3.11021 0.00002 0.00122 0.00043 0.00165 3.11186 D72 -0.01504 0.00001 0.00099 0.00043 0.00142 -0.01363 D73 2.89509 0.00005 0.01094 0.00285 0.01379 2.90888 D74 -0.24977 0.00005 0.01078 0.00278 0.01356 -0.23621 D75 -0.26371 0.00005 0.01119 0.00284 0.01403 -0.24968 D76 2.87462 0.00005 0.01103 0.00278 0.01380 2.88842 D77 3.12969 0.00000 0.00028 0.00010 0.00039 3.13007 D78 -0.02632 0.00002 0.00100 0.00044 0.00143 -0.02489 D79 -0.00869 0.00000 0.00045 0.00017 0.00061 -0.00808 D80 3.11849 0.00002 0.00116 0.00050 0.00166 3.12015 D81 -3.13168 -0.00000 -0.00030 -0.00003 -0.00033 -3.13201 D82 0.00205 -0.00000 -0.00014 -0.00002 -0.00016 0.00190 D83 0.00673 -0.00000 -0.00046 -0.00009 -0.00055 0.00618 D84 3.14046 -0.00000 -0.00030 -0.00008 -0.00038 3.14008 D85 0.00512 -0.00000 -0.00012 -0.00017 -0.00029 0.00483 D86 3.13873 0.00000 0.00020 0.00003 0.00023 3.13895 D87 -3.12228 -0.00002 -0.00083 -0.00050 -0.00133 -3.12361 D88 0.01133 -0.00001 -0.00051 -0.00030 -0.00081 0.01051 D89 3.13990 0.00000 0.00004 0.00010 0.00014 3.14004 D90 0.00054 0.00000 -0.00020 0.00010 -0.00010 0.00044 D91 0.00628 -0.00000 -0.00028 -0.00010 -0.00038 0.00591 D92 -3.13308 -0.00000 -0.00051 -0.00010 -0.00061 -3.13369 D93 3.14136 -0.00000 -0.00005 -0.00003 -0.00008 3.14128 D94 0.00248 0.00000 -0.00009 -0.00000 -0.00010 0.00238 D95 -0.00246 -0.00000 0.00018 -0.00003 0.00016 -0.00231 D96 -3.14134 0.00000 0.00014 0.00000 0.00014 -3.14120 D97 -0.00125 0.00000 0.00015 0.00003 0.00018 -0.00107 D98 -3.13497 0.00000 -0.00001 0.00001 0.00000 -3.13497 D99 3.13763 -0.00000 0.00019 -0.00000 0.00019 3.13782 D100 0.00391 -0.00000 0.00003 -0.00002 0.00002 0.00392 D101 -3.13366 0.00000 -0.00049 0.00032 -0.00017 -3.13384 D102 0.01018 0.00001 -0.00050 0.00054 0.00004 0.01022 D103 -0.00068 -0.00000 0.00015 -0.00016 -0.00001 -0.00069 D104 -3.14001 0.00001 0.00014 0.00006 0.00020 -3.13981 D105 -0.00583 -0.00001 0.00051 -0.00039 0.00012 -0.00570 D106 3.13499 -0.00000 0.00051 -0.00028 0.00023 3.13522 D107 -3.13855 -0.00000 -0.00015 0.00010 -0.00004 -3.13860 D108 0.00226 0.00000 -0.00015 0.00022 0.00007 0.00233 D109 3.14063 -0.00000 -0.00007 0.00008 0.00001 3.14064 D110 -0.00104 -0.00000 -0.00003 -0.00007 -0.00010 -0.00114 D111 -0.00323 -0.00001 -0.00006 -0.00015 -0.00021 -0.00344 D112 3.13829 -0.00001 -0.00002 -0.00029 -0.00031 3.13797 D113 -3.14043 0.00000 -0.00006 0.00010 0.00005 -3.14038 D114 0.00120 -0.00000 0.00010 -0.00013 -0.00003 0.00117 D115 0.00124 0.00001 -0.00009 0.00025 0.00015 0.00139 D116 -3.14032 0.00000 0.00006 0.00002 0.00008 -3.14024 D117 0.00030 -0.00000 0.00009 -0.00019 -0.00010 0.00020 D118 -3.14072 -0.00001 0.00019 -0.00027 -0.00009 -3.14080 D119 -3.14133 0.00000 -0.00006 0.00004 -0.00002 -3.14135 D120 0.00084 -0.00000 0.00003 -0.00004 -0.00001 0.00083 D121 3.13873 0.00000 0.00003 0.00007 0.00010 3.13883 D122 -0.00210 -0.00000 0.00003 -0.00004 -0.00001 -0.00211 D123 -0.00343 0.00001 -0.00007 0.00015 0.00009 -0.00334 D124 3.13893 0.00000 -0.00006 0.00004 -0.00002 3.13890 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.051852 0.001800 NO RMS Displacement 0.009519 0.001200 NO Predicted change in Energy=-1.843445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931417 8.081133 6.766835 2 9 0 -1.989989 10.797629 2.722879 3 9 0 2.439501 9.275670 -0.045822 4 8 0 1.115394 8.457792 4.501643 5 7 0 1.100629 11.310450 5.050883 6 7 0 2.124178 11.128024 5.928474 7 7 0 2.595719 12.826688 4.515040 8 7 0 -0.480716 7.372009 6.520818 9 7 0 3.717087 4.008489 11.950458 10 6 0 2.992678 12.055859 5.565200 11 6 0 1.403567 12.329853 4.221638 12 6 0 -0.098156 10.484462 5.101391 13 6 0 -0.035809 9.221684 4.183958 14 6 0 -1.338305 8.364462 4.408248 15 6 0 -1.393495 7.130193 3.484846 16 6 0 -1.451398 7.924949 5.849208 17 6 0 -2.148771 7.349084 8.117957 18 6 0 -0.847556 7.041516 7.814070 19 6 0 2.947914 4.521704 11.255320 20 6 0 0.130479 6.400679 8.710295 21 6 0 -0.103975 6.302872 10.092212 22 6 0 0.812858 5.687123 10.929128 23 6 0 1.998617 5.155747 10.396827 24 6 0 2.248062 5.252164 9.019873 25 6 0 1.321935 5.868830 8.191304 26 6 0 0.093806 9.637782 2.714108 27 6 0 1.218646 9.266119 1.970425 28 6 0 1.329910 9.654929 0.646640 29 6 0 0.367679 10.408742 -0.002304 30 6 0 -0.758088 10.787065 0.724483 31 6 0 -0.868725 10.399864 2.049018 32 1 0 3.935199 12.184153 6.075810 33 1 0 0.741543 12.675579 3.443423 34 1 0 0.927970 7.982322 5.333527 35 1 0 -2.195474 9.000671 4.184500 36 1 0 -2.691028 7.177124 9.033728 37 1 0 -1.004037 6.721007 10.524767 38 1 0 0.619827 5.621328 11.992416 39 1 0 3.161189 4.843239 8.605741 40 1 0 1.516450 5.934973 7.129421 41 1 0 1.995724 8.674578 2.432051 42 1 0 0.491870 10.691363 -1.039456 43 1 0 -1.546321 11.376306 0.273710 44 1 0 -0.952345 11.105790 4.836199 45 1 0 -0.211774 10.171255 6.137584 46 1 0 -0.533120 6.480403 3.651306 47 1 0 -2.301565 6.557926 3.683923 48 1 0 -1.405727 7.431426 2.436256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961776 0.000000 3 F 8.757053 5.440813 0.000000 4 O 4.652918 4.275774 4.806414 0.000000 5 N 5.443379 3.903141 5.648833 2.905089 0.000000 6 N 5.961999 5.226029 6.262816 3.191180 1.360551 7 N 7.624965 5.325189 5.782352 4.612894 2.195768 8 N 2.563067 5.332647 7.434539 2.793486 4.491401 9 N 9.362637 12.798881 13.163820 9.058143 10.381167 10 C 7.234450 5.872725 6.286416 4.195406 2.097619 11 C 6.581925 4.013753 5.349057 3.892853 1.348556 12 C 4.071494 3.055230 5.864698 2.437169 1.456671 13 C 4.044336 2.904682 4.901134 1.417647 2.531006 14 C 2.860282 3.030753 5.911080 2.457249 3.878172 15 C 3.747125 3.792953 5.635650 3.015116 5.113480 16 C 1.748396 4.279755 7.191309 2.947588 4.314137 17 C 1.724517 6.405040 9.560924 4.996172 5.971428 18 C 2.553425 6.429135 8.807616 4.102584 5.445588 19 C 8.208689 11.686432 12.270880 8.028890 9.380542 20 C 3.997020 7.725199 9.500881 4.786912 6.199866 21 C 4.713255 8.835552 10.866764 6.114329 7.207074 22 C 6.088970 10.065572 11.660753 7.005762 8.139925 23 C 6.785275 10.326146 11.234637 6.814454 8.201578 24 C 6.317139 9.400288 9.920287 5.654503 7.332961 25 C 5.001440 8.072520 8.983639 4.512094 6.286689 26 C 5.291477 2.384853 3.640141 2.373036 3.045001 27 C 6.452345 3.634150 2.357082 2.659156 3.698978 28 C 7.621845 4.079002 1.361813 4.042301 4.710698 29 C 7.881817 3.624424 2.361819 4.964959 5.185074 30 C 6.968173 2.347611 3.619704 4.816885 4.737773 31 C 5.647036 1.367311 4.073883 3.704557 3.703879 32 H 8.028867 6.947838 6.940516 4.931031 3.138251 33 H 6.756082 3.392219 5.159193 4.364553 2.139264 34 H 4.118131 4.822440 5.735405 0.976336 3.344568 35 H 2.838242 2.325429 6.281262 3.370037 4.117037 36 H 2.452309 7.309332 10.637878 6.055474 6.879251 37 H 4.436979 8.857787 11.407086 6.617132 7.446879 38 H 6.780020 10.932957 12.711594 8.025136 8.987889 39 H 7.140404 9.828401 9.747658 5.838998 7.662098 40 H 4.951867 7.440306 7.968463 3.664789 5.778320 41 H 6.589328 4.525244 2.588070 2.259465 3.821950 42 H 8.914616 4.508445 2.604757 6.006779 6.151917 43 H 7.411972 2.555413 4.516807 5.786006 5.461874 44 H 4.097881 2.374403 6.219975 3.376294 2.074289 45 H 3.487266 3.900591 6.787183 2.715444 2.049655 46 H 4.245078 4.650042 5.506247 2.711224 5.287467 47 H 3.495886 4.358414 6.616256 3.994216 6.002498 48 H 4.637215 3.428533 4.934342 3.416915 5.307064 6 7 8 9 10 6 N 0.000000 7 N 2.259558 0.000000 8 N 4.609121 6.575798 0.000000 9 N 9.459885 11.588940 7.643023 0.000000 10 C 1.321793 1.361833 5.908987 10.298371 0.000000 11 C 2.208385 1.324445 5.780742 11.590174 2.098929 12 C 2.457032 3.617566 3.442164 10.168777 3.498236 13 C 3.367938 4.475556 3.013330 10.078697 4.371739 14 C 4.683711 5.949740 2.486639 10.070572 5.807096 15 C 5.859010 7.030304 3.179429 10.369651 6.915821 16 C 4.801116 6.495090 1.303467 8.903771 6.074116 17 C 6.110018 8.092918 2.309498 7.762469 7.423260 18 C 5.393165 7.497197 1.384304 6.866216 6.704361 19 C 8.526271 10.701783 6.503480 1.156820 9.441555 20 C 5.836194 8.060468 2.472013 5.393050 7.075653 21 C 6.751554 8.997409 3.746978 4.828849 7.948582 22 C 7.505298 9.761787 4.893400 3.506490 8.607214 23 C 7.459896 9.684796 5.107089 2.585171 8.482000 24 C 6.640620 8.819739 4.264417 3.506150 7.666779 25 C 5.781273 7.971777 2.880907 4.829995 6.925831 26 C 4.083550 4.435318 4.467085 11.407334 4.730674 27 C 4.466859 4.587924 5.213594 11.553611 4.883876 28 C 5.540635 5.160120 6.557138 12.859129 5.720270 29 C 6.227101 5.587220 7.245180 13.966040 6.371869 30 C 5.958627 5.456776 6.733279 13.856362 6.253848 31 C 4.953571 4.896234 5.414375 12.645863 5.478712 32 H 2.101645 2.154776 6.546378 10.069783 1.079597 33 H 3.237605 2.146896 6.252371 12.503678 3.154932 34 H 3.417648 5.188370 1.940758 8.206966 4.572789 35 H 5.121179 6.140292 3.324352 10.963136 6.177170 36 H 6.959772 8.960234 3.352339 7.720849 8.254529 37 H 7.094606 9.292706 4.090143 5.628443 8.308530 38 H 8.328155 10.570359 5.849313 3.492281 9.399080 39 H 6.909535 8.988273 4.899495 3.491842 7.829124 40 H 5.364642 7.449533 2.534589 5.638842 6.487779 41 H 4.273274 4.683893 4.954539 10.739438 4.716313 42 H 7.169878 6.311753 8.313951 14.959969 7.192870 43 H 6.746152 6.103195 7.496418 14.776151 7.004582 44 H 3.264744 3.956436 4.123287 11.080973 4.122775 45 H 2.532945 4.191180 2.838129 9.338369 3.761365 46 H 5.817827 7.128183 3.005296 9.646270 6.868766 47 H 6.746185 7.998219 3.467880 10.538471 7.861010 48 H 6.190369 7.031484 4.188416 11.334891 7.107858 11 12 13 14 15 11 C 0.000000 12 C 2.536652 0.000000 13 C 3.425483 1.562107 0.000000 14 C 4.824625 2.552022 1.575320 0.000000 15 C 5.950032 3.942366 2.589673 1.542446 0.000000 16 C 5.495725 2.990251 2.541352 1.510737 2.495035 17 C 7.253169 4.809915 4.842270 3.930621 4.699369 18 C 6.777879 4.446809 4.311587 3.686549 4.364412 19 C 10.621906 9.094167 8.999810 8.945438 9.275361 20 C 7.544793 5.454699 5.336051 4.951906 5.491812 21 C 8.547563 6.511070 6.590264 6.170995 6.782670 22 C 9.458606 7.603086 7.662289 7.370042 7.897327 23 C 9.484453 7.799571 7.698732 7.569279 7.948606 24 C 8.592434 6.945228 6.660273 6.619329 6.886542 25 C 7.583518 5.733087 5.398511 5.255147 5.578113 26 C 3.351920 2.540244 1.533101 2.557811 3.015644 27 C 3.806392 3.608500 2.544673 3.646089 3.698504 28 C 4.465563 4.751032 3.816478 4.788984 4.674039 29 C 4.754515 5.125469 4.369977 5.151934 5.100081 30 C 4.391245 4.436711 3.865239 4.446997 4.625587 31 C 3.688963 3.149272 2.576787 3.151085 3.609396 32 H 3.141392 4.484015 5.303228 6.721655 7.787849 33 H 1.078620 2.873142 3.616913 4.882867 5.942341 34 H 4.512595 2.714319 1.945866 2.477534 3.087547 35 H 4.902849 2.727832 2.170945 1.090671 2.152063 36 H 8.153069 5.755410 5.894971 4.963335 5.698762 37 H 8.774118 6.663123 6.884526 6.342277 7.062549 38 H 10.295803 8.464738 8.623481 8.299317 8.871803 39 H 8.852061 7.397783 6.995980 7.089669 7.224878 40 H 7.025840 5.236192 4.678432 4.632151 4.814484 41 H 4.112701 3.845178 2.737814 3.888094 3.870440 42 H 5.585244 6.172596 5.451831 6.200120 6.058534 43 H 5.019684 5.118503 4.713182 5.119461 5.325808 44 H 2.725131 1.089043 2.194381 2.801247 4.222101 45 H 3.307526 1.088441 2.179289 2.743023 4.204943 46 H 6.188061 4.280704 2.836487 2.184254 1.090954 47 H 6.879846 4.720372 3.532604 2.171656 1.091655 48 H 5.922357 4.258371 2.852397 2.182627 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442370 0.000000 18 C 2.237356 1.371169 0.000000 19 C 7.756421 6.619164 5.709400 0.000000 20 C 3.607153 2.538763 1.473242 4.236230 0.000000 21 C 4.738119 3.028768 2.507676 3.720135 1.405074 22 C 5.995023 4.408633 3.780865 2.454194 2.428585 23 C 6.344440 5.215822 4.281058 1.428351 2.807880 24 C 5.557239 4.954056 3.773406 2.453688 2.428803 25 C 4.171860 3.773902 2.494833 3.721122 1.404202 26 C 3.892339 6.282426 5.799688 10.357244 6.814282 27 C 4.896205 7.266819 6.585305 10.569253 7.404099 28 C 6.147781 8.557962 7.933684 11.895883 8.777887 29 C 6.611993 9.035079 8.597134 12.963368 9.593237 30 C 5.910600 8.271467 8.018690 12.801864 9.154404 31 C 4.572325 6.912148 6.671940 11.570458 7.833550 32 H 6.870778 8.035107 7.234847 9.301354 7.407089 33 H 5.758931 7.653544 7.305510 11.505629 8.215090 34 H 2.435284 4.197663 3.192288 7.150083 3.813154 35 H 2.117092 4.266380 4.339234 9.824057 5.714266 36 H 3.498156 1.078077 2.214575 6.616978 2.944211 37 H 4.848758 2.738180 2.734060 4.581328 2.163804 38 H 6.880091 5.065739 4.650669 2.678147 3.408690 39 H 6.194463 5.891762 4.639957 2.677525 3.409069 40 H 3.795664 4.051019 2.698463 4.590148 2.153359 41 H 4.911369 7.159839 6.302163 9.798117 6.932971 42 H 7.673527 10.099605 9.669559 13.973488 10.658246 43 H 6.557977 8.838194 8.725578 13.703266 9.937026 44 H 3.375350 5.129738 5.039546 9.988360 6.190250 45 H 2.581805 3.954551 3.606951 8.251805 4.577469 46 H 2.785807 4.828654 4.212163 8.589245 5.102948 47 H 2.698146 4.506654 4.405237 9.435533 5.586051 48 H 3.448753 5.730674 5.420745 10.256538 6.541096 21 22 23 24 25 21 C 0.000000 22 C 1.385697 0.000000 23 C 2.414452 1.404182 0.000000 24 C 2.790336 2.427808 1.402683 0.000000 25 C 2.415588 2.790673 2.414688 1.387269 0.000000 26 C 8.099208 9.143921 9.096215 7.977289 6.761138 27 C 8.746061 9.655683 9.407856 8.177179 7.088835 28 C 10.124779 11.033602 10.758994 9.504650 8.441361 29 C 10.907790 11.915874 11.764176 10.560578 9.415764 30 C 10.406258 11.515730 11.526725 10.415640 9.179812 31 C 9.058872 10.192841 10.266856 9.209018 7.940841 32 H 8.187544 8.689943 8.474670 7.717928 7.154563 33 H 9.248389 10.241064 10.318815 9.406035 8.319319 34 H 5.150782 6.049127 5.896848 4.773422 3.576164 35 H 6.823017 8.094422 8.424182 7.561558 6.183452 36 H 2.928746 4.253218 5.285525 5.300970 4.304090 37 H 1.082614 2.129210 3.388561 3.872771 3.403146 38 H 2.144566 1.082669 2.159567 3.409317 3.873327 39 H 3.873166 3.409534 2.158060 1.082832 2.146264 40 H 3.396948 3.872240 3.393467 2.138994 1.081576 41 H 8.289258 9.084292 8.707459 7.428054 6.441678 42 H 11.980314 12.976611 12.794604 11.569754 10.447620 43 H 11.145541 12.307334 12.399171 11.331277 10.062181 44 H 7.170316 8.342762 8.662089 7.874686 6.622298 45 H 5.533091 6.642003 6.941347 6.209335 5.008083 46 H 6.457628 7.443630 7.325739 6.169688 4.942351 47 H 6.779426 7.934161 8.094488 7.132775 5.824181 48 H 7.847412 8.949502 8.952037 7.838583 6.557624 26 27 28 29 30 26 C 0.000000 27 C 1.398736 0.000000 28 C 2.408873 1.384182 0.000000 29 C 2.836948 2.433391 1.383926 0.000000 30 C 2.450547 2.788032 2.376452 1.392371 0.000000 31 C 1.396274 2.376694 2.712118 2.395140 1.384398 32 H 5.704502 5.722654 6.531492 7.267926 7.253654 33 H 3.190560 3.744565 4.158425 4.141420 3.634283 34 H 3.209008 3.611520 4.992602 5.888338 5.652668 35 H 2.794417 4.077843 5.037146 5.107029 4.150783 36 H 7.331285 8.339046 9.625523 10.072185 9.263448 37 H 8.409472 9.197536 10.565632 11.238336 10.613146 38 H 10.124011 10.680982 12.062370 12.917283 12.471960 39 H 8.191937 8.207482 9.479095 10.624357 10.620924 40 H 5.935461 6.148208 7.476585 8.496810 8.351021 41 H 2.150490 1.080217 2.142916 3.403519 3.868057 42 H 3.918894 3.408652 2.149285 1.082120 2.164032 43 H 3.415849 3.869984 3.372673 2.162351 1.082457 44 H 2.784375 4.038594 4.986590 5.063540 4.128622 45 H 3.478241 4.497843 5.726591 6.171741 5.475340 46 H 3.352673 3.695166 4.751475 5.439866 5.211932 47 H 4.020430 4.760490 5.657219 5.961704 5.387599 48 H 2.682128 3.235805 3.953530 4.237446 3.822292 31 32 33 34 35 31 C 0.000000 32 H 6.517394 0.000000 33 H 3.117083 4.167781 0.000000 34 H 4.456526 5.220133 5.062994 0.000000 35 H 2.877202 7.162176 4.762375 3.480402 0.000000 36 H 7.905252 8.816264 8.559618 5.238032 5.204412 37 H 9.240704 8.604373 9.415381 5.680892 6.842176 38 H 11.131997 9.437615 11.084338 7.071778 8.961553 39 H 9.492466 7.803119 9.687609 5.054552 8.094779 40 H 7.171806 6.783265 7.721582 2.786249 5.643531 41 H 3.365768 5.418086 4.313219 3.168261 4.554509 42 H 3.387456 8.044374 4.908733 6.938587 6.113098 43 H 2.136421 8.022721 4.119407 6.575941 4.621615 44 H 2.876404 5.156316 2.696909 3.679534 2.530139 45 H 4.147315 4.610094 3.799863 2.595564 3.019912 46 H 4.247603 7.640474 6.328364 2.687082 3.065855 47 H 4.414344 8.733428 6.836961 3.896151 2.495764 48 H 3.041373 8.022485 5.755546 3.760826 2.478425 36 37 38 39 40 36 H 0.000000 37 H 2.297211 0.000000 38 H 4.704902 2.449536 0.000000 39 H 6.314954 4.955581 4.305056 0.000000 40 H 4.782488 4.301055 4.954899 2.465070 0.000000 41 H 8.233477 8.849127 10.129955 7.358798 5.458976 42 H 11.133272 12.317983 13.983966 11.591188 9.508079 43 H 9.781687 11.271648 13.234049 11.587250 9.273050 44 H 6.006387 7.182534 9.152185 8.387500 6.171804 45 H 4.847594 5.637309 7.461397 6.771738 4.681515 46 H 5.840587 6.893773 8.464125 6.393328 4.073759 47 H 5.399583 6.964719 8.856793 7.550239 5.180421 48 H 6.726314 8.129579 9.934763 8.100493 5.727503 41 42 43 44 45 41 H 0.000000 42 H 4.287232 0.000000 43 H 4.950137 2.519479 0.000000 44 H 4.514623 6.064719 4.608936 0.000000 45 H 4.565530 7.230182 6.133367 1.765051 0.000000 46 H 3.563149 6.386394 6.033623 4.793112 4.461752 47 H 4.951170 6.870145 5.951196 4.881721 4.841882 48 H 3.621507 5.129194 4.500939 4.412055 4.757313 46 47 48 46 H 0.000000 47 H 1.770444 0.000000 48 H 1.772635 1.766975 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): 0.2255727 0.0704462 0.0648812 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 3100.4439682681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.013100 0.000261 0.001236 Rot= 1.000000 0.000038 -0.000140 0.000327 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3602 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 597. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82705247 A.U. after 12 cycles NFock= 12 Conv=0.14D-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 -0.000122456 0.000074045 0.000079182 2 9 0.000009492 0.000004444 -0.000017977 3 9 -0.000007975 -0.000000720 0.000017884 4 8 0.000041421 -0.000029604 -0.000060720 5 7 0.000013018 0.000194621 0.000023317 6 7 0.000029452 -0.000035069 0.000044599 7 7 0.000041685 0.000095988 -0.000104503 8 7 -0.000146949 0.000096872 0.000001243 9 7 0.000060541 -0.000087508 0.000084509 10 6 -0.000124463 -0.000121760 0.000064704 11 6 0.000100355 -0.000052186 -0.000036985 12 6 -0.000070841 -0.000112940 -0.000023692 13 6 0.000031394 0.000085616 -0.000096340 14 6 -0.000202472 -0.000046546 -0.000020786 15 6 0.000043580 0.000006826 -0.000004742 16 6 0.000362848 -0.000139670 -0.000064612 17 6 -0.000006655 -0.000018950 -0.000111858 18 6 0.000026427 -0.000017822 0.000094117 19 6 -0.000050771 0.000127061 -0.000114070 20 6 -0.000020441 0.000021986 -0.000022274 21 6 -0.000014396 -0.000006340 -0.000019000 22 6 0.000044515 -0.000025081 0.000038774 23 6 -0.000027982 -0.000034858 0.000035092 24 6 0.000058180 -0.000043500 0.000012656 25 6 -0.000012320 0.000045678 0.000015377 26 6 -0.000087688 0.000016549 0.000038206 27 6 -0.000035924 0.000050314 -0.000012438 28 6 0.000092957 -0.000047640 0.000018646 29 6 -0.000081606 0.000027719 0.000022246 30 6 0.000033587 0.000000195 -0.000063781 31 6 0.000038290 -0.000043738 0.000125393 32 1 -0.000003739 0.000008402 -0.000017436 33 1 -0.000033832 -0.000002217 0.000039510 34 1 0.000005748 0.000008384 0.000049481 35 1 0.000021701 0.000013063 0.000023285 36 1 0.000010910 0.000012403 -0.000004976 37 1 0.000000224 -0.000022689 -0.000004987 38 1 0.000006478 -0.000000224 -0.000021276 39 1 -0.000022158 0.000006740 0.000005208 40 1 -0.000006873 0.000003082 0.000003638 41 1 0.000021845 -0.000023658 -0.000019511 42 1 -0.000008286 0.000008189 -0.000009774 43 1 0.000012599 0.000001393 -0.000003595 44 1 0.000002950 0.000004496 0.000015253 45 1 0.000032323 0.000000681 -0.000009931 46 1 -0.000018644 -0.000010825 -0.000007667 47 1 -0.000019512 -0.000000448 -0.000001169 48 1 -0.000016536 0.000009246 0.000021779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362848 RMS 0.000063233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190627 RMS 0.000032750 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.52D-06 DEPred=-1.84D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 7.1352D-01 1.1096D-01 Trust test= 8.25D-01 RLast= 3.70D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00231 0.00280 0.00646 0.00817 Eigenvalues --- 0.00890 0.01041 0.01254 0.01540 0.01648 Eigenvalues --- 0.01762 0.01797 0.01908 0.02044 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02285 Eigenvalues --- 0.02333 0.02420 0.02466 0.02498 0.02707 Eigenvalues --- 0.02991 0.04284 0.04437 0.04748 0.05090 Eigenvalues --- 0.05390 0.05452 0.05585 0.05748 0.06030 Eigenvalues --- 0.06875 0.07996 0.08644 0.09711 0.12837 Eigenvalues --- 0.15635 0.15920 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16132 0.16509 0.17566 Eigenvalues --- 0.18142 0.19240 0.21032 0.21951 0.22043 Eigenvalues --- 0.22478 0.22899 0.22976 0.23606 0.23802 Eigenvalues --- 0.24214 0.24459 0.24649 0.24976 0.24995 Eigenvalues --- 0.25001 0.25039 0.25370 0.25733 0.26077 Eigenvalues --- 0.26729 0.27374 0.28309 0.28764 0.29551 Eigenvalues --- 0.30239 0.32172 0.34100 0.34591 0.34737 Eigenvalues --- 0.34759 0.34825 0.35078 0.35116 0.35439 Eigenvalues --- 0.35604 0.35646 0.35676 0.35719 0.35776 Eigenvalues --- 0.35777 0.35950 0.36135 0.36240 0.36599 Eigenvalues --- 0.37510 0.37878 0.41021 0.41464 0.42166 Eigenvalues --- 0.42345 0.42816 0.43533 0.45191 0.45707 Eigenvalues --- 0.46385 0.46428 0.46544 0.46802 0.47235 Eigenvalues --- 0.47847 0.48202 0.49026 0.49292 0.50599 Eigenvalues --- 0.51384 0.51617 0.53239 0.54149 0.59134 Eigenvalues --- 0.63956 0.64613 1.30568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.56151238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33203 0.33811 -0.51997 -0.27263 -0.15558 RFO-DIIS coefs: 0.15652 0.05494 -0.00278 0.01265 0.05670 Iteration 1 RMS(Cart)= 0.00641110 RMS(Int)= 0.00001836 Iteration 2 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30399 0.00012 0.00015 0.00020 0.00035 3.30434 R2 3.25887 -0.00003 -0.00013 -0.00001 -0.00014 3.25873 R3 2.58384 -0.00002 0.00006 -0.00001 0.00005 2.58390 R4 2.57345 -0.00001 -0.00027 -0.00002 -0.00029 2.57316 R5 2.67896 0.00005 -0.00003 -0.00005 -0.00008 2.67889 R6 1.84501 0.00004 -0.00026 0.00013 -0.00013 1.84488 R7 2.57107 -0.00002 -0.00007 0.00002 -0.00005 2.57102 R8 2.54840 -0.00000 0.00017 -0.00005 0.00013 2.54853 R9 2.75271 0.00006 0.00001 0.00003 0.00004 2.75275 R10 2.49783 -0.00006 -0.00003 -0.00006 -0.00009 2.49774 R11 2.57349 0.00009 0.00014 0.00007 0.00021 2.57370 R12 2.50284 -0.00001 -0.00012 0.00003 -0.00009 2.50275 R13 2.46320 -0.00009 -0.00002 -0.00007 -0.00009 2.46311 R14 2.61596 0.00004 -0.00000 0.00009 0.00009 2.61604 R15 2.18607 0.00013 0.00010 0.00002 0.00012 2.18619 R16 2.04014 -0.00001 -0.00003 0.00001 -0.00002 2.04012 R17 2.03830 -0.00001 -0.00004 0.00002 -0.00002 2.03827 R18 2.95195 -0.00002 0.00013 -0.00010 0.00003 2.95199 R19 2.05799 -0.00000 -0.00016 0.00007 -0.00009 2.05790 R20 2.05686 -0.00001 -0.00008 0.00001 -0.00007 2.05679 R21 2.97692 0.00007 0.00025 0.00028 0.00052 2.97744 R22 2.89714 -0.00009 0.00035 -0.00047 -0.00012 2.89702 R23 2.91480 -0.00000 -0.00006 -0.00001 -0.00008 2.91472 R24 2.85488 0.00000 -0.00023 0.00024 0.00001 2.85489 R25 2.06107 -0.00001 -0.00016 0.00006 -0.00010 2.06097 R26 2.06160 -0.00001 -0.00002 -0.00003 -0.00005 2.06156 R27 2.06293 0.00002 -0.00008 0.00008 -0.00000 2.06293 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00002 2.06180 R29 2.59113 -0.00001 0.00009 -0.00006 0.00003 2.59116 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78402 0.00002 0.00009 0.00003 0.00012 2.78415 R32 2.69919 -0.00003 -0.00023 0.00006 -0.00017 2.69902 R33 2.65520 0.00001 0.00022 -0.00007 0.00015 2.65535 R34 2.65356 -0.00001 0.00026 -0.00014 0.00012 2.65368 R35 2.61859 0.00005 -0.00012 0.00011 -0.00001 2.61858 R36 2.04584 -0.00001 -0.00008 0.00001 -0.00007 2.04577 R37 2.65352 -0.00002 0.00024 -0.00015 0.00009 2.65361 R38 2.04595 -0.00002 0.00000 -0.00005 -0.00005 2.04590 R39 2.65069 -0.00001 0.00009 -0.00008 0.00001 2.65069 R40 2.62156 0.00004 -0.00006 0.00011 0.00005 2.62161 R41 2.04626 -0.00002 0.00003 -0.00006 -0.00004 2.04622 R42 2.04388 -0.00001 -0.00006 0.00000 -0.00005 2.04383 R43 2.64323 0.00002 0.00002 0.00001 0.00003 2.64326 R44 2.63857 -0.00008 -0.00004 -0.00016 -0.00020 2.63837 R45 2.61573 -0.00004 0.00009 -0.00008 0.00001 2.61574 R46 2.04131 0.00002 0.00000 0.00005 0.00005 2.04137 R47 2.61524 0.00005 0.00013 0.00005 0.00017 2.61541 R48 2.63120 -0.00004 -0.00017 0.00001 -0.00015 2.63105 R49 2.04491 0.00001 0.00005 0.00000 0.00006 2.04497 R50 2.61613 0.00006 0.00001 0.00008 0.00009 2.61622 R51 2.04555 -0.00001 -0.00003 -0.00000 -0.00003 2.04552 A1 1.55990 -0.00003 -0.00012 0.00004 -0.00008 1.55982 A2 1.87283 0.00000 0.00042 -0.00030 0.00013 1.87296 A3 1.90603 0.00004 0.00004 -0.00002 0.00002 1.90605 A4 2.11849 -0.00010 0.00010 -0.00016 -0.00005 2.11844 A5 2.25858 0.00006 -0.00015 0.00019 0.00004 2.25862 A6 1.79560 -0.00006 -0.00001 0.00000 -0.00001 1.79559 A7 1.79350 -0.00008 0.00002 -0.00009 -0.00007 1.79344 A8 1.96632 0.00005 -0.00027 0.00037 0.00011 1.96643 A9 2.00174 0.00008 0.00000 0.00004 0.00004 2.00179 A10 2.12594 -0.00002 -0.00004 0.00008 0.00004 2.12598 A11 2.15548 -0.00006 0.00004 -0.00013 -0.00008 2.15540 A12 1.92788 0.00002 -0.00005 0.00006 0.00002 1.92790 A13 2.15085 -0.00004 -0.00030 -0.00014 -0.00044 2.15041 A14 2.20440 0.00003 0.00035 0.00008 0.00042 2.20483 A15 1.98796 0.00000 -0.00001 -0.00001 -0.00003 1.98794 A16 1.88971 0.00001 0.00008 -0.00009 -0.00001 1.88970 A17 1.85676 -0.00002 0.00053 -0.00033 0.00020 1.85696 A18 1.92783 0.00000 -0.00019 0.00006 -0.00013 1.92769 A19 1.90780 0.00001 -0.00007 0.00013 0.00006 1.90786 A20 1.89032 0.00000 -0.00033 0.00025 -0.00008 1.89024 A21 1.91388 0.00002 0.00010 0.00013 0.00023 1.91411 A22 1.92441 0.00000 -0.00074 0.00067 -0.00007 1.92434 A23 1.86757 -0.00002 0.00055 -0.00052 0.00003 1.86760 A24 1.89998 -0.00003 -0.00005 0.00007 0.00003 1.90001 A25 1.92522 -0.00001 -0.00015 -0.00017 -0.00032 1.92490 A26 1.93274 0.00004 0.00029 -0.00018 0.00011 1.93285 A27 1.96036 0.00002 -0.00028 0.00014 -0.00013 1.96023 A28 1.93479 -0.00003 -0.00114 0.00095 -0.00019 1.93460 A29 1.87882 0.00000 0.00095 -0.00072 0.00023 1.87905 A30 1.91297 0.00002 0.00034 0.00005 0.00039 1.91335 A31 1.89214 -0.00001 0.00007 -0.00021 -0.00014 1.89200 A32 1.88235 -0.00000 0.00010 -0.00027 -0.00017 1.88219 A33 1.93590 0.00004 0.00024 0.00010 0.00034 1.93624 A34 1.91779 -0.00001 -0.00026 0.00006 -0.00019 1.91760 A35 1.93352 -0.00002 -0.00006 -0.00015 -0.00021 1.93331 A36 1.89226 -0.00001 0.00001 0.00001 0.00002 1.89228 A37 1.89645 0.00000 0.00011 0.00003 0.00014 1.89658 A38 1.88669 0.00000 -0.00004 -0.00005 -0.00010 1.88660 A39 1.97997 -0.00002 0.00022 -0.00029 -0.00006 1.97991 A40 2.13883 -0.00017 0.00006 -0.00060 -0.00054 2.13830 A41 2.16412 0.00019 -0.00028 0.00087 0.00060 2.16471 A42 1.93078 0.00005 0.00004 0.00014 0.00018 1.93097 A43 2.10013 -0.00002 -0.00016 -0.00002 -0.00018 2.09995 A44 2.25210 -0.00003 0.00011 -0.00009 0.00002 2.25212 A45 1.98775 -0.00005 0.00014 -0.00029 -0.00015 1.98760 A46 2.09007 0.00002 -0.00009 0.00012 0.00003 2.09010 A47 2.20526 0.00004 -0.00004 0.00016 0.00012 2.20538 A48 2.11509 0.00004 0.00004 0.00014 0.00018 2.11527 A49 2.09809 -0.00000 -0.00005 0.00004 -0.00001 2.09808 A50 2.07000 -0.00004 0.00001 -0.00018 -0.00017 2.06983 A51 2.11127 0.00001 -0.00000 0.00009 0.00009 2.11136 A52 2.09995 -0.00000 0.00023 -0.00009 0.00014 2.10008 A53 2.07189 -0.00001 -0.00022 0.00000 -0.00021 2.07168 A54 2.09200 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-0.00052 3.09003 D43 -1.04600 0.00001 -0.00034 0.00009 -0.00025 -1.04625 D44 1.00893 -0.00001 -0.00029 -0.00013 -0.00042 1.00851 D45 0.97116 -0.00001 0.00029 -0.00050 -0.00021 0.97095 D46 3.11780 0.00001 -0.00031 0.00037 0.00006 3.11786 D47 -1.11046 -0.00001 -0.00025 0.00014 -0.00011 -1.11057 D48 -0.01604 0.00000 -0.00053 0.00005 -0.00048 -0.01652 D49 3.13458 0.00002 -0.00082 0.00066 -0.00017 3.13441 D50 2.06484 0.00001 -0.00017 -0.00020 -0.00037 2.06447 D51 -1.06773 0.00002 -0.00046 0.00041 -0.00005 -1.06778 D52 -2.11390 -0.00001 -0.00013 -0.00034 -0.00047 -2.11437 D53 1.03672 0.00000 -0.00043 0.00027 -0.00016 1.03656 D54 1.03408 -0.00000 0.00007 0.00063 0.00070 1.03477 D55 3.12607 0.00000 0.00007 0.00075 0.00081 3.12689 D56 -1.07355 -0.00002 -0.00019 0.00063 0.00044 -1.07311 D57 -1.12478 0.00001 0.00148 -0.00073 0.00075 -1.12403 D58 0.96721 0.00001 0.00148 -0.00061 0.00087 0.96808 D59 3.05078 -0.00000 0.00122 -0.00073 0.00049 3.05127 D60 3.10789 0.00000 0.00113 -0.00032 0.00081 3.10870 D61 -1.08330 0.00001 0.00113 -0.00020 0.00093 -1.08237 D62 1.00027 -0.00001 0.00087 -0.00032 0.00055 1.00082 D63 2.31654 0.00000 -0.00111 0.00105 -0.00006 2.31649 D64 -0.85130 0.00002 -0.00027 0.00017 -0.00010 -0.85140 D65 -1.79285 0.00002 -0.00201 0.00193 -0.00008 -1.79293 D66 1.32249 0.00003 -0.00117 0.00105 -0.00012 1.32236 D67 0.26377 0.00002 -0.00168 0.00155 -0.00013 0.26365 D68 -2.90407 0.00004 -0.00084 0.00067 -0.00017 -2.90424 D69 -0.00960 -0.00003 0.00130 -0.00166 -0.00036 -0.00996 D70 -3.13508 -0.00003 0.00095 -0.00115 -0.00020 -3.13528 D71 3.11186 0.00001 0.00113 -0.00004 0.00109 3.11295 D72 -0.01363 0.00001 0.00079 0.00047 0.00126 -0.01237 D73 2.90888 0.00005 0.00787 0.00276 0.01063 2.91951 D74 -0.23621 0.00005 0.00768 0.00284 0.01052 -0.22569 D75 -0.24968 0.00004 0.00824 0.00222 0.01046 -0.23922 D76 2.88842 0.00004 0.00805 0.00229 0.01035 2.89877 D77 3.13007 0.00000 0.00010 0.00023 0.00033 3.13040 D78 -0.02489 0.00001 0.00088 0.00026 0.00114 -0.02375 D79 -0.00808 0.00000 0.00028 0.00016 0.00044 -0.00764 D80 3.12015 0.00001 0.00106 0.00019 0.00125 3.12140 D81 -3.13201 -0.00000 -0.00011 -0.00009 -0.00020 -3.13221 D82 0.00190 -0.00000 -0.00002 -0.00006 -0.00008 0.00182 D83 0.00618 -0.00000 -0.00029 -0.00002 -0.00031 0.00587 D84 3.14008 -0.00000 -0.00020 0.00001 -0.00019 3.13990 D85 0.00483 -0.00000 -0.00007 -0.00018 -0.00025 0.00459 D86 3.13895 -0.00000 0.00023 -0.00013 0.00010 3.13905 D87 -3.12361 -0.00001 -0.00084 -0.00020 -0.00104 -3.12465 D88 0.01051 -0.00001 -0.00054 -0.00016 -0.00070 0.00982 D89 3.14004 -0.00000 0.00001 -0.00005 -0.00004 3.14000 D90 0.00044 -0.00000 -0.00014 0.00006 -0.00009 0.00035 D91 0.00591 -0.00001 -0.00028 -0.00010 -0.00038 0.00553 D92 -3.13369 -0.00000 -0.00044 0.00001 -0.00043 -3.13412 D93 3.14128 0.00001 -0.00002 0.00019 0.00017 3.14145 D94 0.00238 0.00000 -0.00001 0.00005 0.00004 0.00242 D95 -0.00231 0.00000 0.00013 0.00008 0.00021 -0.00209 D96 -3.14120 0.00000 0.00014 -0.00006 0.00008 -3.14112 D97 -0.00107 -0.00000 0.00009 -0.00010 -0.00001 -0.00108 D98 -3.13497 -0.00000 -0.00001 -0.00013 -0.00014 -3.13510 D99 3.13782 0.00000 0.00008 0.00004 0.00012 3.13794 D100 0.00392 0.00000 -0.00002 0.00002 -0.00000 0.00392 D101 -3.13384 0.00001 -0.00019 0.00044 0.00025 -3.13359 D102 0.01022 0.00001 -0.00001 0.00045 0.00044 0.01066 D103 -0.00069 -0.00000 0.00009 -0.00013 -0.00004 -0.00073 D104 -3.13981 0.00000 0.00026 -0.00012 0.00014 -3.13967 D105 -0.00570 -0.00001 0.00025 -0.00067 -0.00042 -0.00612 D106 3.13522 -0.00001 0.00015 -0.00036 -0.00021 3.13501 D107 -3.13860 0.00001 -0.00003 -0.00008 -0.00011 -3.13871 D108 0.00233 0.00000 -0.00014 0.00022 0.00009 0.00242 D109 3.14064 0.00000 0.00000 0.00001 0.00001 3.14064 D110 -0.00114 -0.00000 -0.00007 -0.00000 -0.00007 -0.00120 D111 -0.00344 -0.00000 -0.00017 -0.00000 -0.00018 -0.00362 D112 3.13797 -0.00001 -0.00024 -0.00001 -0.00025 3.13772 D113 -3.14038 0.00000 0.00001 0.00004 0.00005 -3.14033 D114 0.00117 -0.00000 -0.00007 0.00001 -0.00006 0.00111 D115 0.00139 0.00000 0.00007 0.00005 0.00013 0.00152 D116 -3.14024 -0.00000 -0.00001 0.00002 0.00002 -3.14023 D117 0.00020 -0.00000 -0.00011 0.00003 -0.00008 0.00012 D118 -3.14080 -0.00001 -0.00010 -0.00004 -0.00014 -3.14094 D119 -3.14135 0.00000 -0.00003 0.00006 0.00003 -3.14132 D120 0.00083 -0.00000 -0.00002 -0.00001 -0.00003 0.00080 D121 3.13883 -0.00000 0.00005 0.00012 0.00017 3.13900 D122 -0.00211 -0.00000 0.00015 -0.00018 -0.00003 -0.00214 D123 -0.00334 -0.00000 0.00004 0.00019 0.00023 -0.00311 D124 3.13890 0.00000 0.00014 -0.00011 0.00003 3.13894 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.038715 0.001800 NO RMS Displacement 0.006412 0.001200 NO Predicted change in Energy=-1.196240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930660 8.084167 6.768682 2 9 0 -1.989452 10.797863 2.723524 3 9 0 2.438797 9.274013 -0.046191 4 8 0 1.115475 8.456888 4.501486 5 7 0 1.102137 11.311047 5.048055 6 7 0 2.128113 11.127769 5.922591 7 7 0 2.595849 12.827599 4.509156 8 7 0 -0.480559 7.372789 6.522409 9 7 0 3.715384 4.005486 11.951285 10 6 0 2.995658 12.055773 5.557645 11 6 0 1.402873 12.331127 4.218732 12 6 0 -0.096407 10.484826 5.101037 13 6 0 -0.035288 9.221533 4.184203 14 6 0 -1.338471 8.365109 4.409488 15 6 0 -1.395006 7.130905 3.486147 16 6 0 -1.450831 7.926218 5.850701 17 6 0 -2.148619 7.351029 8.119471 18 6 0 -0.847589 7.042491 7.815706 19 6 0 2.947053 4.520235 11.256245 20 6 0 0.129994 6.400740 8.711877 21 6 0 -0.109993 6.291638 10.092076 22 6 0 0.806728 5.675408 10.928753 23 6 0 1.997917 5.154629 10.397985 24 6 0 2.252831 5.261959 9.022838 25 6 0 1.326774 5.879157 8.194544 26 6 0 0.093894 9.637255 2.714274 27 6 0 1.218379 9.265133 1.970258 28 6 0 1.329642 9.653749 0.646409 29 6 0 0.367339 10.407914 -0.002215 30 6 0 -0.757982 10.786755 0.724839 31 6 0 -0.868412 10.399684 2.049478 32 1 0 3.939662 12.183524 6.065620 33 1 0 0.738296 12.677359 3.442938 34 1 0 0.928694 7.982685 5.334160 35 1 0 -2.195450 9.001668 4.186259 36 1 0 -2.690831 7.180306 9.035475 37 1 0 -1.014726 6.700575 10.523583 38 1 0 0.609228 5.600841 11.990616 39 1 0 3.170055 4.861199 8.609829 40 1 0 1.525590 5.953848 7.134054 41 1 0 1.995324 8.673136 2.431588 42 1 0 0.491328 10.690464 -1.039442 43 1 0 -1.546017 11.376351 0.274223 44 1 0 -0.951094 11.105759 4.836722 45 1 0 -0.208523 10.172259 6.137548 46 1 0 -0.535443 6.480006 3.652306 47 1 0 -2.303772 6.559794 3.685361 48 1 0 -1.407246 7.432349 2.437631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961181 0.000000 3 F 8.757242 5.440848 0.000000 4 O 4.652989 4.275732 4.806271 0.000000 5 N 5.443966 3.901888 5.646902 2.906053 0.000000 6 N 5.964106 5.224673 6.257738 3.190389 1.360526 7 N 7.625477 5.322903 5.779604 4.614616 2.195795 8 N 2.563143 5.332862 7.435308 2.794052 4.493165 9 N 9.362955 12.799731 13.165351 9.059471 10.385320 10 C 7.236125 5.870767 6.281024 4.195538 2.097551 11 C 6.581673 4.011784 5.348705 3.895161 1.348622 12 C 4.071510 3.055190 5.864067 2.437346 1.456693 13 C 4.044293 2.904679 4.901029 1.417606 2.531017 14 C 2.860032 3.030601 5.911594 2.457385 3.878517 15 C 3.747263 3.792299 5.636343 3.015238 5.113597 16 C 1.748579 4.279684 7.191599 2.947528 4.314969 17 C 1.724446 6.404861 9.561396 4.996704 5.973505 18 C 2.553534 6.429385 8.808487 4.103437 5.448110 19 C 8.208980 11.686960 12.271992 8.029862 9.384054 20 C 3.997191 7.725743 9.502106 4.788142 6.203207 21 C 4.713202 8.839344 10.870849 6.119214 7.218441 22 C 6.089038 10.068960 11.664605 7.010116 8.150479 23 C 6.785640 10.326789 11.235859 6.815594 8.205222 24 C 6.317805 9.398114 9.918591 5.651882 7.329015 25 C 5.002090 8.069888 8.981724 4.508661 6.281424 26 C 5.291335 2.384833 3.640149 2.372977 3.043792 27 C 6.452447 3.634123 2.357024 2.659128 3.697582 28 C 7.622072 4.079189 1.361660 4.042272 4.708809 29 C 7.881728 3.624386 2.361907 4.964830 5.182741 30 C 6.967966 2.347634 3.619705 4.816760 4.735517 31 C 5.646713 1.367339 4.073891 3.704404 3.702041 32 H 8.031210 6.945794 6.933403 4.930554 3.138184 33 H 6.754200 3.389790 5.162217 4.367512 2.139062 34 H 4.118588 4.822471 5.735514 0.976269 3.345136 35 H 2.837472 2.325585 6.282041 3.370219 4.117038 36 H 2.452109 7.308856 10.638296 6.055963 6.881072 37 H 4.436712 8.864468 11.413568 6.624806 7.464515 38 H 6.779847 10.938061 12.717085 8.031212 9.002698 39 H 7.141153 9.824107 9.743426 5.833417 7.652651 40 H 4.952769 7.434567 7.963251 3.655656 5.764572 41 H 6.589581 4.525276 2.587878 2.259507 3.821290 42 H 8.914571 4.508405 2.604903 6.006688 6.149458 43 H 7.411728 2.555457 4.516772 5.785893 5.459529 44 H 4.096481 2.374573 6.220088 3.376331 2.074262 45 H 3.488336 3.901109 6.786293 2.715174 2.049796 46 H 4.245256 4.649803 5.507401 2.711955 5.288549 47 H 3.496222 4.357196 6.616905 3.994531 6.002630 48 H 4.637204 3.427445 4.934891 3.416621 5.306187 6 7 8 9 10 6 N 0.000000 7 N 2.259645 0.000000 8 N 4.611380 6.578178 0.000000 9 N 9.465278 11.596047 7.643125 0.000000 10 C 1.321746 1.361944 5.911446 10.305520 0.000000 11 C 2.208434 1.324396 5.782678 11.595533 2.098922 12 C 2.456992 3.617616 3.442768 10.170422 3.498175 13 C 3.366902 4.475734 3.013856 10.079794 4.371029 14 C 4.683906 5.950011 2.486996 10.071070 5.807232 15 C 5.858630 7.030348 3.180191 10.370289 6.915444 16 C 4.802493 6.496068 1.303420 8.903878 6.075391 17 C 6.113958 8.095503 2.309438 7.762859 7.427056 18 C 5.397053 7.500534 1.384350 6.866377 6.708382 19 C 8.531005 10.707887 6.503445 1.156883 9.447790 20 C 5.841010 8.065223 2.472129 5.393147 7.081003 21 C 6.766232 9.011624 3.748163 4.828732 7.964383 22 C 7.519040 9.775787 4.894290 3.506350 8.622603 23 C 7.464885 9.690732 5.107168 2.585142 8.488237 24 C 6.635873 8.816456 4.263704 3.506221 7.662588 25 C 5.775106 7.967025 2.879831 4.830031 6.920188 26 C 4.080806 4.433923 4.467627 11.408522 4.728025 27 C 4.462955 4.586349 5.214350 11.555077 4.880137 28 C 5.536098 5.157268 6.557971 12.860593 5.715380 29 C 6.222688 5.583333 7.245802 13.967342 6.366753 30 C 5.955036 5.452915 6.733792 13.857478 6.249499 31 C 4.950785 4.893454 5.414761 12.646847 5.475482 32 H 2.101615 2.154819 6.549059 10.078276 1.079584 33 H 3.237514 2.147067 6.253576 12.508253 3.155002 34 H 3.417076 5.189723 1.941625 8.207928 4.573000 35 H 5.121361 6.139915 3.324409 10.963367 6.177043 36 H 6.963816 8.962615 3.352290 7.721465 8.258429 37 H 7.116643 9.313968 4.092261 5.628124 8.331979 38 H 8.347148 10.589851 5.850532 3.492121 9.420420 39 H 6.897593 8.978238 4.898202 3.492128 7.817169 40 H 5.347910 7.435321 2.532220 5.638885 6.471449 41 H 4.269655 4.683639 4.955373 10.741052 4.713293 42 H 7.165208 6.307400 8.314634 14.961366 7.187301 43 H 6.742780 6.098839 7.496903 14.777204 7.000213 44 H 3.265135 3.956367 4.122864 11.081827 4.122998 45 H 2.533589 4.191300 2.838865 9.339468 3.761740 46 H 5.818112 7.129595 3.006255 9.647063 6.869365 47 H 6.746347 7.998144 3.468993 10.539461 7.860992 48 H 6.188687 7.030271 4.188999 11.335535 7.106061 11 12 13 14 15 11 C 0.000000 12 C 2.536755 0.000000 13 C 3.426233 1.562124 0.000000 14 C 4.825003 2.552287 1.575596 0.000000 15 C 5.950387 3.942463 2.589756 1.542405 0.000000 16 C 5.496378 2.990475 2.541420 1.510743 2.495347 17 C 7.254670 4.810738 4.842653 3.930479 4.699370 18 C 6.780300 4.447851 4.312293 3.686815 4.364925 19 C 10.626435 9.095361 9.000574 8.945773 9.275964 20 C 7.548381 5.456114 5.337042 4.952341 5.492451 21 C 8.559227 6.518703 6.594909 6.172540 6.781883 22 C 9.469866 7.609759 7.666352 7.371376 7.896740 23 C 9.488908 7.800952 7.699657 7.569727 7.949284 24 C 8.589237 6.941022 6.657785 6.618911 6.888732 25 C 7.578970 5.727776 5.395324 5.254535 5.580679 26 C 3.351681 2.539927 1.533037 2.558081 3.015692 27 C 3.806573 3.608060 2.544629 3.646556 3.699004 28 C 4.464886 4.750581 3.816521 4.789592 4.674672 29 C 4.752628 5.124857 4.369864 5.152278 5.100325 30 C 4.388811 4.436209 3.865153 4.447244 4.625565 31 C 3.687121 3.148850 2.576662 3.151207 3.609187 32 H 3.141350 4.483954 5.302202 6.721737 7.787253 33 H 1.078607 2.872842 3.618099 4.882897 5.942726 34 H 4.514196 2.714017 1.945869 2.478166 3.088733 35 H 4.902476 2.728105 2.171323 1.090620 2.151888 36 H 8.154164 5.755927 5.895198 4.963103 5.698829 37 H 8.791988 6.675918 6.892189 6.344891 7.060830 38 H 10.311586 8.474523 8.629304 8.301097 8.870403 39 H 8.843330 7.389626 6.990915 7.088515 7.227964 40 H 7.013120 5.224347 4.670731 4.630366 4.818981 41 H 4.114095 3.844934 2.737843 3.888594 3.871034 42 H 5.583107 6.171969 5.451748 6.200507 6.058850 43 H 5.016642 5.118039 4.713119 5.119676 5.325699 44 H 2.724812 1.088995 2.194263 2.800670 4.221442 45 H 3.307441 1.088404 2.179323 2.743860 4.205652 46 H 6.189792 4.281374 2.837083 2.184443 1.090930 47 H 6.879825 4.720433 3.532665 2.171481 1.091655 48 H 5.921749 4.257893 2.852010 2.182429 1.091056 16 17 18 19 20 16 C 0.000000 17 C 2.442349 0.000000 18 C 2.237436 1.371185 0.000000 19 C 7.756417 6.619563 5.709500 0.000000 20 C 3.607272 2.538911 1.473307 4.236264 0.000000 21 C 4.739089 3.028114 2.507925 3.720039 1.405151 22 C 5.995776 4.408383 3.781103 2.454113 2.428707 23 C 6.344554 5.216278 4.281249 1.428259 2.808005 24 C 5.556783 4.955103 3.773601 2.453611 2.428983 25 C 4.171229 3.774970 2.494939 3.721019 1.404267 26 C 3.892428 6.282662 5.800327 10.358073 6.815245 27 C 4.896449 7.267276 6.586169 10.570332 7.405319 28 C 6.148175 8.558474 7.934597 11.896958 8.779123 29 C 6.612200 9.035285 8.597791 12.964282 9.594226 30 C 5.910768 8.271558 8.019223 12.802620 9.155239 31 C 4.572368 6.912167 6.672374 11.571096 7.834279 32 H 6.872282 8.039805 7.239529 9.308806 7.413288 33 H 5.758728 7.653367 7.306700 11.509346 8.217523 34 H 2.435599 4.198429 3.193308 7.150764 3.814373 35 H 2.116936 4.265790 4.339123 9.824117 5.714344 36 H 3.498109 1.078056 2.214582 6.617668 2.944400 37 H 4.850589 2.736523 2.734491 4.581089 2.163924 38 H 6.881118 5.065041 4.650865 2.678141 3.408759 39 H 6.193522 5.893046 4.640057 2.677593 3.409189 40 H 3.794248 4.052527 2.698476 4.590017 2.153352 41 H 4.911640 7.160464 6.303164 9.799334 6.934354 42 H 7.673794 10.099843 9.670267 13.974485 10.659292 43 H 6.558170 8.838228 8.726060 13.703971 9.937793 44 H 3.374518 5.129181 5.039365 9.988741 6.190539 45 H 2.582695 3.956176 3.608333 8.252521 4.578877 46 H 2.786109 4.828724 4.212805 8.590016 5.103758 47 H 2.698763 4.506824 4.406043 9.436591 5.586983 48 H 3.448892 5.730581 5.421153 10.257109 6.541673 21 22 23 24 25 21 C 0.000000 22 C 1.385693 0.000000 23 C 2.414468 1.404229 0.000000 24 C 2.790420 2.427894 1.402687 0.000000 25 C 2.415588 2.790674 2.414648 1.387294 0.000000 26 C 8.103498 9.147788 9.097178 7.975099 6.758450 27 C 8.750439 9.659722 9.409065 8.175229 7.086489 28 C 10.129016 11.037538 10.760200 9.502876 8.439307 29 C 10.911750 11.919553 11.765201 10.558765 9.413661 30 C 10.410144 11.519290 11.527601 10.413700 9.177539 31 C 9.062816 10.196392 10.267620 9.206852 7.938252 32 H 8.205265 8.707520 8.482047 7.713533 7.148744 33 H 9.257865 10.250338 10.322344 9.403045 8.315024 34 H 5.155218 6.052923 5.897751 4.770957 3.572827 35 H 6.824373 8.095573 8.424344 7.560762 6.182434 36 H 2.926920 4.252310 5.286224 5.302830 4.305962 37 H 1.082576 2.129043 3.388472 3.872826 3.403201 38 H 2.144512 1.082645 2.159638 3.409396 3.873305 39 H 3.873232 3.409643 2.158127 1.082813 2.146248 40 H 3.396929 3.872213 3.393389 2.138947 1.081548 41 H 8.293791 9.088506 8.708811 7.426103 6.439328 42 H 11.984238 12.980292 12.795704 11.568105 10.445724 43 H 11.149293 12.310775 12.399995 11.329400 10.059998 44 H 7.176486 8.348142 8.662578 7.870114 6.616722 45 H 5.541410 6.648913 6.942356 6.204370 5.001909 46 H 6.456557 7.442814 7.326577 6.172578 4.945786 47 H 6.777210 7.932470 8.095576 7.136923 5.828968 48 H 7.846950 8.949172 8.952675 7.840390 6.559675 26 27 28 29 30 26 C 0.000000 27 C 1.398750 0.000000 28 C 2.409027 1.384189 0.000000 29 C 2.836900 2.433283 1.384018 0.000000 30 C 2.450489 2.787903 2.376558 1.392291 0.000000 31 C 1.396168 2.376590 2.712280 2.395118 1.384445 32 H 5.701310 5.717900 6.525321 7.261743 7.248638 33 H 3.191934 3.747340 4.160827 4.142110 3.633359 34 H 3.209096 3.611707 4.992817 5.888443 5.652745 35 H 2.794960 4.078517 5.038057 5.107712 4.151419 36 H 7.331362 8.339408 9.625931 10.072224 9.263318 37 H 8.416557 9.204515 10.572411 11.244861 10.619707 38 H 10.129597 10.686706 12.067978 12.922634 12.477207 39 H 8.187248 8.202900 9.474793 10.620196 10.616720 40 H 5.928887 6.141969 7.471092 8.491560 8.345642 41 H 2.150551 1.080244 2.142802 3.403408 3.867954 42 H 3.918876 3.408587 2.149336 1.082150 2.163962 43 H 3.415789 3.869841 3.372728 2.162225 1.082441 44 H 2.784473 4.038705 4.986864 5.063652 4.128758 45 H 3.478001 4.497248 5.726030 6.171211 5.475120 46 H 3.353236 3.696229 4.752537 5.440497 5.212262 47 H 4.020271 4.760881 5.657693 5.961634 5.387148 48 H 2.681709 3.235961 3.953941 4.237450 3.821942 31 32 33 34 35 31 C 0.000000 32 H 6.513758 0.000000 33 H 3.116255 4.167862 0.000000 34 H 4.456525 5.219962 5.064872 0.000000 35 H 2.877727 7.162108 4.761312 3.480845 0.000000 36 H 7.905047 8.821319 8.558795 5.238751 5.203620 37 H 9.247447 8.630303 9.430300 5.687777 6.844766 38 H 11.137259 9.461981 11.097593 7.076980 8.963249 39 H 9.488005 7.789848 9.680008 5.049493 8.093213 40 H 7.165865 6.765956 7.710368 2.777064 5.641351 41 H 3.365703 5.413821 4.317030 3.168493 4.555149 42 H 3.387458 8.037546 4.909224 6.938744 6.113817 43 H 2.136483 8.017760 4.117216 6.576027 4.622219 44 H 2.876475 5.156671 2.695664 3.678945 2.529569 45 H 4.147227 4.610618 3.799068 2.594789 3.020876 46 H 4.247800 7.640731 6.330358 2.688936 3.065862 47 H 4.413744 8.733410 6.836487 3.897692 2.495072 48 H 3.040738 8.020311 5.755357 3.761565 2.478251 36 37 38 39 40 36 H 0.000000 37 H 2.292146 0.000000 38 H 4.702973 2.449251 0.000000 39 H 6.317390 4.955618 4.305186 0.000000 40 H 4.785165 4.301130 4.954849 2.464966 0.000000 41 H 8.234070 8.856172 10.135841 7.354014 5.452373 42 H 11.133342 12.324406 13.989303 11.587249 9.503225 43 H 9.781459 11.278056 13.239165 11.583215 9.267988 44 H 6.005446 7.193752 9.160618 8.379423 6.160672 45 H 4.848878 5.651536 7.471612 6.762715 4.668529 46 H 5.840773 6.891503 8.462306 6.397521 4.080107 47 H 5.399868 6.960082 8.853385 7.556348 5.188899 48 H 6.726267 8.128481 9.933787 8.102995 5.730959 41 42 43 44 45 41 H 0.000000 42 H 4.287152 0.000000 43 H 4.950019 2.519311 0.000000 44 H 4.514831 6.064846 4.609073 0.000000 45 H 4.564915 7.229628 6.133296 1.764931 0.000000 46 H 3.564373 6.387075 6.033814 4.793036 4.462739 47 H 4.951807 6.870138 5.950570 4.880694 4.842850 48 H 3.621750 5.129321 4.500527 4.411083 4.757461 46 47 48 46 H 0.000000 47 H 1.770437 0.000000 48 H 1.772691 1.766902 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): 0.2256572 0.0704278 0.0648543 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 3100.3909987824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.007611 -0.001237 0.002443 Rot= 1.000000 0.000074 -0.000098 0.000179 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1403 621. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3059 2500. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705440 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000085802 0.000014112 0.000043266 2 9 0.000025248 0.000005419 -0.000016958 3 9 0.000043719 -0.000015626 -0.000026151 4 8 0.000054883 -0.000003713 -0.000072738 5 7 0.000000550 0.000180822 0.000025908 6 7 0.000031256 -0.000031741 0.000044130 7 7 0.000060172 0.000060400 -0.000051984 8 7 -0.000129155 0.000096646 -0.000028301 9 7 0.000003823 0.000020808 0.000004886 10 6 -0.000100842 -0.000063429 0.000012397 11 6 0.000029225 -0.000116972 0.000006210 12 6 -0.000041668 -0.000130896 -0.000038580 13 6 -0.000079305 0.000075850 -0.000092481 14 6 -0.000021098 -0.000002779 0.000007220 15 6 -0.000007834 0.000005431 0.000016739 16 6 0.000275036 -0.000112147 -0.000030800 17 6 -0.000000282 0.000030578 -0.000072453 18 6 0.000025647 -0.000064266 0.000087075 19 6 0.000010104 -0.000054932 0.000000210 20 6 0.000006849 0.000013125 -0.000030482 21 6 0.000003934 -0.000025088 -0.000047814 22 6 0.000045560 -0.000006925 -0.000033013 23 6 -0.000014978 0.000019354 0.000023464 24 6 -0.000005536 -0.000000031 0.000028028 25 6 -0.000039843 0.000043606 0.000030184 26 6 -0.000038053 -0.000017789 0.000033973 27 6 0.000021209 0.000007683 -0.000021669 28 6 -0.000067410 0.000006337 0.000085638 29 6 0.000022468 0.000006209 -0.000032778 30 6 0.000016229 -0.000002074 -0.000017351 31 6 -0.000028384 -0.000014855 0.000068037 32 1 0.000001620 0.000011645 -0.000010590 33 1 -0.000006960 0.000027001 0.000013460 34 1 -0.000023384 -0.000015442 0.000057104 35 1 0.000017872 0.000050530 0.000008056 36 1 0.000003043 0.000015729 -0.000004882 37 1 -0.000005273 -0.000009235 0.000008515 38 1 0.000015066 -0.000004305 -0.000006846 39 1 -0.000009455 0.000002556 0.000009557 40 1 -0.000001905 -0.000001392 -0.000001202 41 1 0.000007977 -0.000007494 -0.000010633 42 1 -0.000013081 0.000004549 0.000005224 43 1 -0.000001395 0.000002836 -0.000002572 44 1 -0.000012760 0.000030849 0.000002408 45 1 0.000037307 -0.000011484 0.000019842 46 1 0.000000844 -0.000001393 0.000000432 47 1 -0.000017512 -0.000017333 -0.000001921 48 1 -0.000007728 -0.000000735 0.000010236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275036 RMS 0.000047759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118982 RMS 0.000024839 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.93D-06 DEPred=-1.20D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 7.1352D-01 6.7620D-02 Trust test= 1.61D+00 RLast= 2.25D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00231 0.00290 0.00541 0.00710 Eigenvalues --- 0.00822 0.00985 0.01256 0.01525 0.01586 Eigenvalues --- 0.01762 0.01843 0.02010 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02161 0.02181 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02256 0.02271 0.02284 Eigenvalues --- 0.02333 0.02420 0.02473 0.02507 0.02718 Eigenvalues --- 0.03529 0.04264 0.04352 0.04702 0.05107 Eigenvalues --- 0.05392 0.05460 0.05592 0.05804 0.06079 Eigenvalues --- 0.06911 0.08126 0.08579 0.09729 0.12826 Eigenvalues --- 0.15704 0.15874 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16090 0.16133 0.16736 0.18019 Eigenvalues --- 0.18153 0.19289 0.20660 0.21969 0.22046 Eigenvalues --- 0.22388 0.22810 0.22930 0.23597 0.23694 Eigenvalues --- 0.24224 0.24488 0.24671 0.24969 0.24993 Eigenvalues --- 0.25027 0.25037 0.25377 0.25709 0.26647 Eigenvalues --- 0.26872 0.27682 0.28372 0.28963 0.29471 Eigenvalues --- 0.30301 0.32068 0.33571 0.34584 0.34705 Eigenvalues --- 0.34758 0.34862 0.35064 0.35304 0.35475 Eigenvalues --- 0.35615 0.35647 0.35667 0.35692 0.35765 Eigenvalues --- 0.35848 0.35939 0.36150 0.36257 0.36492 Eigenvalues --- 0.36997 0.37790 0.41183 0.41451 0.42171 Eigenvalues --- 0.42617 0.42798 0.43563 0.45188 0.46015 Eigenvalues --- 0.46343 0.46410 0.46683 0.46959 0.47220 Eigenvalues --- 0.47873 0.48238 0.48922 0.49679 0.51009 Eigenvalues --- 0.51353 0.53011 0.53268 0.54150 0.59235 Eigenvalues --- 0.63339 0.65602 1.31423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.99759975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96927 -0.28583 -0.33280 -0.69440 -0.22156 RFO-DIIS coefs: 0.04510 0.38786 0.24869 -0.08782 -0.02852 Iteration 1 RMS(Cart)= 0.01039672 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00007096 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30434 0.00007 0.00076 -0.00009 0.00067 3.30501 R2 3.25873 -0.00003 -0.00018 -0.00005 -0.00023 3.25850 R3 2.58390 -0.00003 0.00006 -0.00006 -0.00000 2.58389 R4 2.57316 0.00005 -0.00047 0.00022 -0.00025 2.57291 R5 2.67889 0.00003 0.00025 -0.00031 -0.00006 2.67882 R6 1.84488 0.00006 -0.00017 0.00012 -0.00004 1.84484 R7 2.57102 0.00000 -0.00039 0.00039 -0.00000 2.57102 R8 2.54853 -0.00004 0.00040 -0.00035 0.00005 2.54858 R9 2.75275 0.00005 0.00014 0.00004 0.00018 2.75293 R10 2.49774 -0.00004 -0.00023 0.00007 -0.00016 2.49758 R11 2.57370 0.00002 0.00046 -0.00019 0.00028 2.57398 R12 2.50275 0.00001 -0.00048 0.00044 -0.00005 2.50270 R13 2.46311 -0.00011 -0.00024 -0.00004 -0.00028 2.46282 R14 2.61604 0.00003 0.00005 0.00014 0.00019 2.61623 R15 2.18619 -0.00000 0.00027 -0.00014 0.00013 2.18632 R16 2.04012 -0.00000 -0.00016 0.00014 -0.00002 2.04010 R17 2.03827 0.00000 -0.00010 0.00008 -0.00002 2.03825 R18 2.95199 -0.00002 -0.00005 0.00009 0.00004 2.95203 R19 2.05790 0.00003 -0.00015 0.00011 -0.00004 2.05786 R20 2.05679 0.00002 -0.00014 0.00008 -0.00006 2.05673 R21 2.97744 -0.00005 0.00089 -0.00050 0.00039 2.97783 R22 2.89702 -0.00007 -0.00021 -0.00010 -0.00031 2.89671 R23 2.91472 0.00000 -0.00006 -0.00005 -0.00011 2.91462 R24 2.85489 -0.00002 -0.00037 0.00038 0.00001 2.85490 R25 2.06097 0.00001 -0.00017 0.00009 -0.00008 2.06089 R26 2.06156 0.00000 -0.00007 0.00003 -0.00004 2.06152 R27 2.06293 0.00002 0.00000 0.00005 0.00005 2.06298 R28 2.06180 -0.00001 -0.00013 0.00009 -0.00003 2.06176 R29 2.59116 0.00000 0.00005 -0.00002 0.00003 2.59119 R30 2.03723 -0.00001 -0.00008 0.00003 -0.00006 2.03717 R31 2.78415 -0.00001 0.00026 -0.00015 0.00011 2.78425 R32 2.69902 0.00003 -0.00032 0.00018 -0.00014 2.69888 R33 2.65535 -0.00002 0.00022 -0.00008 0.00014 2.65549 R34 2.65368 -0.00005 0.00019 -0.00012 0.00007 2.65375 R35 2.61858 0.00003 0.00012 -0.00010 0.00002 2.61860 R36 2.04577 0.00001 -0.00013 0.00007 -0.00006 2.04571 R37 2.65361 -0.00006 0.00010 -0.00010 0.00000 2.65361 R38 2.04590 -0.00001 -0.00011 0.00005 -0.00007 2.04584 R39 2.65069 -0.00003 0.00005 -0.00008 -0.00004 2.65066 R40 2.62161 0.00003 0.00015 -0.00007 0.00008 2.62168 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00006 2.04616 R42 2.04383 0.00000 -0.00008 0.00002 -0.00006 2.04377 R43 2.64326 0.00002 0.00006 0.00001 0.00007 2.64333 R44 2.63837 -0.00002 -0.00041 0.00017 -0.00024 2.63814 R45 2.61574 -0.00004 -0.00002 -0.00004 -0.00006 2.61567 R46 2.04137 0.00001 0.00011 -0.00005 0.00007 2.04143 R47 2.61541 -0.00000 0.00033 -0.00013 0.00020 2.61562 R48 2.63105 0.00000 -0.00029 0.00010 -0.00018 2.63087 R49 2.04497 -0.00001 0.00011 -0.00006 0.00005 2.04502 R50 2.61622 0.00003 0.00019 -0.00002 0.00017 2.61639 R51 2.04552 0.00000 -0.00007 0.00005 -0.00003 2.04549 A1 1.55982 -0.00002 -0.00050 0.00035 -0.00014 1.55968 A2 1.87296 -0.00003 0.00138 -0.00169 -0.00031 1.87265 A3 1.90605 0.00002 0.00072 -0.00070 0.00002 1.90608 A4 2.11844 -0.00007 -0.00102 0.00067 -0.00034 2.11810 A5 2.25862 0.00005 0.00030 0.00003 0.00034 2.25896 A6 1.79559 -0.00004 -0.00132 0.00128 -0.00004 1.79555 A7 1.79344 -0.00005 -0.00112 0.00096 -0.00016 1.79328 A8 1.96643 0.00004 0.00000 0.00025 0.00025 1.96668 A9 2.00179 0.00006 0.00153 -0.00142 0.00011 2.00189 A10 2.12598 -0.00001 -0.00069 0.00081 0.00012 2.12610 A11 2.15540 -0.00004 -0.00083 0.00061 -0.00023 2.15517 A12 1.92790 0.00002 0.00019 -0.00012 0.00007 1.92797 A13 2.15041 0.00000 -0.00068 0.00020 -0.00048 2.14993 A14 2.20483 -0.00002 0.00048 -0.00008 0.00040 2.20523 A15 1.98794 0.00003 -0.00001 0.00005 0.00004 1.98798 A16 1.88970 -0.00001 0.00044 -0.00027 0.00017 1.88987 A17 1.85696 -0.00004 -0.00017 -0.00010 -0.00028 1.85669 A18 1.92769 -0.00000 0.00012 -0.00008 0.00004 1.92774 A19 1.90786 -0.00000 -0.00027 0.00026 -0.00000 1.90786 A20 1.89024 0.00001 -0.00012 0.00013 0.00001 1.89025 A21 1.91411 0.00001 -0.00001 0.00019 0.00018 1.91429 A22 1.92434 -0.00000 -0.00016 -0.00021 -0.00038 1.92396 A23 1.86760 -0.00003 0.00042 -0.00051 -0.00009 1.86751 A24 1.90001 -0.00005 -0.00034 0.00023 -0.00011 1.89989 A25 1.92490 0.00003 -0.00046 0.00045 -0.00001 1.92490 A26 1.93285 0.00004 0.00056 -0.00016 0.00040 1.93325 A27 1.96023 0.00004 0.00012 -0.00013 -0.00002 1.96021 A28 1.93460 -0.00003 -0.00150 0.00125 -0.00025 1.93434 A29 1.87905 -0.00002 0.00100 -0.00094 0.00007 1.87912 A30 1.91335 -0.00001 0.00053 -0.00015 0.00037 1.91373 A31 1.89200 0.00000 0.00014 -0.00015 -0.00001 1.89199 A32 1.88219 0.00001 -0.00027 0.00009 -0.00017 1.88202 A33 1.93624 -0.00000 0.00082 -0.00048 0.00034 1.93658 A34 1.91760 0.00001 -0.00042 0.00031 -0.00011 1.91749 A35 1.93331 -0.00000 -0.00042 0.00016 -0.00026 1.93305 A36 1.89228 -0.00001 -0.00001 0.00003 0.00002 1.89230 A37 1.89658 0.00000 0.00028 -0.00011 0.00016 1.89675 A38 1.88660 -0.00001 -0.00026 0.00011 -0.00015 1.88644 A39 1.97991 -0.00000 0.00024 -0.00037 -0.00014 1.97977 A40 2.13830 -0.00011 -0.00108 0.00001 -0.00108 2.13722 A41 2.16471 0.00012 0.00087 0.00034 0.00121 2.16592 A42 1.93097 0.00003 0.00058 -0.00025 0.00032 1.93129 A43 2.09995 -0.00002 -0.00032 0.00003 -0.00028 2.09967 A44 2.25212 -0.00001 -0.00025 0.00023 -0.00002 2.25210 A45 1.98760 -0.00005 -0.00031 0.00002 -0.00029 1.98731 A46 2.09010 -0.00000 0.00014 -0.00012 0.00002 2.09011 A47 2.20538 0.00005 0.00017 0.00011 0.00028 2.20566 A48 2.11527 0.00003 0.00027 0.00001 0.00028 2.11555 A49 2.09808 0.00001 -0.00001 0.00002 0.00001 2.09810 A50 2.06983 -0.00004 -0.00026 -0.00003 -0.00029 2.06953 A51 2.11136 0.00001 0.00014 -0.00002 0.00012 2.11148 A52 2.10008 0.00000 0.00006 0.00014 0.00021 2.10029 A53 2.07168 -0.00002 -0.00019 -0.00013 -0.00032 2.07136 A54 2.09197 0.00002 -0.00009 0.00013 0.00005 2.09202 A55 2.09688 0.00000 -0.00005 0.00001 -0.00004 2.09684 A56 2.09431 -0.00003 0.00014 -0.00015 -0.00000 2.09431 A57 2.09592 0.00002 -0.00010 0.00009 -0.00002 2.09590 A58 2.09709 0.00002 -0.00005 0.00011 0.00006 2.09715 A59 2.09018 -0.00004 0.00015 -0.00019 -0.00004 2.09013 A60 2.09216 0.00002 -0.00019 0.00013 -0.00006 2.09211 A61 2.09388 -0.00002 0.00022 -0.00012 0.00010 2.09398 A62 2.09714 -0.00000 -0.00003 -0.00001 -0.00005 2.09709 A63 2.11086 0.00002 0.00025 -0.00002 0.00022 2.11108 A64 2.08546 -0.00001 -0.00022 0.00014 -0.00008 2.08538 A65 2.08685 -0.00001 -0.00003 -0.00011 -0.00014 2.08671 A66 2.10089 -0.00004 -0.00009 -0.00002 -0.00012 2.10078 A67 2.14905 0.00003 0.00015 -0.00000 0.00015 2.14920 A68 2.03321 0.00001 -0.00007 0.00003 -0.00004 2.03317 A69 2.09284 0.00000 0.00040 -0.00018 0.00022 2.09306 A70 2.09075 0.00001 0.00015 -0.00003 0.00011 2.09086 A71 2.09959 -0.00001 -0.00055 0.00022 -0.00033 2.09925 A72 2.06423 -0.00001 0.00015 -0.00007 0.00008 2.06430 A73 2.07139 -0.00001 0.00043 -0.00023 0.00020 2.07159 A74 2.14757 0.00002 -0.00057 0.00030 -0.00027 2.14729 A75 2.05501 -0.00002 0.00024 -0.00015 0.00009 2.05510 A76 2.10809 0.00002 -0.00015 0.00015 -0.00000 2.10808 A77 2.12009 -0.00000 -0.00009 0.00001 -0.00008 2.12000 A78 2.08064 0.00001 0.00005 0.00002 0.00006 2.08070 A79 2.11676 -0.00001 -0.00015 0.00003 -0.00012 2.11664 A80 2.08579 -0.00000 0.00011 -0.00005 0.00005 2.08585 A81 2.08219 0.00002 0.00016 -0.00001 0.00015 2.08234 A82 2.04389 -0.00000 -0.00012 0.00002 -0.00009 2.04380 A83 2.15710 -0.00002 -0.00005 -0.00001 -0.00006 2.15705 A84 3.14159 -0.00002 -0.00046 0.00022 -0.00025 3.14134 A85 3.14268 -0.00004 0.00092 -0.00088 0.00004 3.14273 D1 -0.00061 -0.00001 -0.00056 0.00043 -0.00014 -0.00075 D2 3.11722 -0.00000 0.00015 -0.00066 -0.00050 3.11672 D3 0.00592 0.00001 -0.00022 0.00015 -0.00007 0.00585 D4 -3.11886 -0.00001 -0.00118 -0.00033 -0.00150 -3.12036 D5 1.32880 -0.00003 -0.00299 0.00034 -0.00265 1.32615 D6 -0.76316 0.00002 -0.00246 0.00007 -0.00239 -0.76555 D7 -2.86644 -0.00001 -0.00330 0.00069 -0.00261 -2.86905 D8 -0.00468 0.00001 0.00038 -0.00004 0.00034 -0.00434 D9 -3.13462 -0.00001 -0.00108 -0.00029 -0.00138 -3.13600 D10 0.00463 -0.00000 -0.00027 -0.00005 -0.00032 0.00431 D11 -3.12700 0.00001 0.00069 -0.00025 0.00044 -3.12655 D12 3.13335 0.00002 0.00135 0.00023 0.00157 3.13492 D13 0.00172 0.00003 0.00231 0.00003 0.00234 0.00406 D14 -1.60651 0.00001 0.00227 -0.00098 0.00129 -1.60522 D15 2.52503 -0.00001 0.00179 -0.00072 0.00108 2.52610 D16 0.49653 -0.00000 0.00181 -0.00069 0.00112 0.49765 D17 1.54933 -0.00002 0.00048 -0.00129 -0.00081 1.54852 D18 -0.60232 -0.00003 0.00001 -0.00103 -0.00102 -0.60334 D19 -2.63082 -0.00003 0.00003 -0.00100 -0.00097 -2.63179 D20 0.00337 -0.00001 -0.00038 0.00012 -0.00026 0.00312 D21 3.13774 -0.00000 0.00034 -0.00047 -0.00013 3.13761 D22 -0.00072 0.00001 0.00022 -0.00015 0.00008 -0.00064 D23 -3.13495 0.00000 -0.00050 0.00045 -0.00006 -3.13501 D24 -0.00239 -0.00000 0.00004 0.00011 0.00015 -0.00224 D25 3.12886 -0.00001 -0.00097 0.00032 -0.00065 3.12821 D26 -0.00489 0.00001 0.00119 -0.00088 0.00031 -0.00458 D27 -3.12231 0.00001 0.00049 0.00023 0.00072 -3.12159 D28 0.00971 -0.00000 -0.00139 0.00101 -0.00038 0.00933 D29 3.13621 0.00000 -0.00100 0.00122 0.00022 3.13643 D30 0.96501 -0.00002 -0.00093 -0.00104 -0.00197 0.96303 D31 3.07177 -0.00004 -0.00135 -0.00105 -0.00239 3.06937 D32 -1.08749 -0.00001 -0.00116 -0.00081 -0.00197 -1.08946 D33 3.09585 -0.00000 -0.00028 -0.00141 -0.00169 3.09416 D34 -1.08058 -0.00003 -0.00069 -0.00141 -0.00211 -1.08268 D35 1.04335 0.00001 -0.00051 -0.00117 -0.00168 1.04167 D36 -1.10925 0.00001 -0.00052 -0.00113 -0.00165 -1.11090 D37 0.99751 -0.00001 -0.00094 -0.00113 -0.00207 0.99544 D38 3.12144 0.00002 -0.00075 -0.00089 -0.00165 3.11979 D39 -1.09269 0.00001 -0.00019 -0.00003 -0.00022 -1.09291 D40 1.05421 0.00000 -0.00053 0.00060 0.00007 1.05429 D41 3.10897 -0.00001 -0.00109 0.00085 -0.00024 3.10873 D42 3.09003 0.00003 0.00013 -0.00027 -0.00014 3.08989 D43 -1.04625 0.00002 -0.00021 0.00036 0.00015 -1.04610 D44 1.00851 0.00001 -0.00077 0.00061 -0.00016 1.00835 D45 0.97095 -0.00000 0.00057 -0.00088 -0.00031 0.97064 D46 3.11786 -0.00001 0.00023 -0.00026 -0.00002 3.11783 D47 -1.11057 -0.00002 -0.00033 -0.00001 -0.00033 -1.11091 D48 -0.01652 -0.00000 -0.00021 0.00017 -0.00004 -0.01656 D49 3.13441 0.00000 0.00105 -0.00053 0.00051 3.13492 D50 2.06447 0.00001 -0.00023 0.00035 0.00012 2.06459 D51 -1.06778 0.00002 0.00103 -0.00036 0.00067 -1.06711 D52 -2.11437 -0.00000 -0.00059 0.00083 0.00024 -2.11413 D53 1.03656 0.00000 0.00067 0.00012 0.00079 1.03735 D54 1.03477 -0.00001 0.00042 -0.00008 0.00034 1.03511 D55 3.12689 -0.00001 0.00066 -0.00015 0.00050 3.12739 D56 -1.07311 -0.00001 -0.00019 0.00027 0.00008 -1.07303 D57 -1.12403 0.00001 0.00189 -0.00149 0.00040 -1.12363 D58 0.96808 0.00001 0.00213 -0.00156 0.00057 0.96865 D59 3.05127 0.00001 0.00128 -0.00113 0.00014 3.05141 D60 3.10870 -0.00000 0.00183 -0.00143 0.00040 3.10911 D61 -1.08237 -0.00000 0.00207 -0.00150 0.00057 -1.08180 D62 1.00082 -0.00000 0.00122 -0.00107 0.00015 1.00097 D63 2.31649 0.00000 0.00354 0.00024 0.00378 2.32026 D64 -0.85140 0.00001 0.00432 -0.00097 0.00335 -0.84805 D65 -1.79293 0.00003 0.00302 0.00083 0.00385 -1.78908 D66 1.32236 0.00004 0.00380 -0.00038 0.00342 1.32579 D67 0.26365 0.00003 0.00333 0.00061 0.00394 0.26759 D68 -2.90424 0.00004 0.00411 -0.00060 0.00352 -2.90073 D69 -0.00996 -0.00001 0.00093 -0.00067 0.00026 -0.00969 D70 -3.13528 -0.00001 0.00051 -0.00089 -0.00038 -3.13566 D71 3.11295 0.00001 0.00199 -0.00014 0.00185 3.11480 D72 -0.01237 0.00000 0.00157 -0.00036 0.00121 -0.01117 D73 2.91951 0.00003 0.01277 0.00065 0.01343 2.93294 D74 -0.22569 0.00003 0.01260 0.00093 0.01353 -0.21216 D75 -0.23922 0.00004 0.01321 0.00089 0.01410 -0.22512 D76 2.89877 0.00004 0.01304 0.00117 0.01421 2.91297 D77 3.13040 0.00001 0.00037 0.00032 0.00069 3.13109 D78 -0.02375 0.00001 0.00154 0.00003 0.00157 -0.02218 D79 -0.00764 0.00000 0.00054 0.00004 0.00059 -0.00705 D80 3.12140 0.00000 0.00171 -0.00025 0.00146 3.12286 D81 -3.13221 -0.00000 -0.00018 -0.00032 -0.00049 -3.13270 D82 0.00182 -0.00000 -0.00002 -0.00029 -0.00032 0.00150 D83 0.00587 -0.00000 -0.00035 -0.00004 -0.00039 0.00548 D84 3.13990 -0.00000 -0.00019 -0.00002 -0.00021 3.13968 D85 0.00459 -0.00000 -0.00034 -0.00005 -0.00038 0.00420 D86 3.13905 -0.00000 0.00012 -0.00007 0.00005 3.13911 D87 -3.12465 -0.00000 -0.00149 0.00024 -0.00125 -3.12590 D88 0.00982 -0.00000 -0.00103 0.00021 -0.00081 0.00900 D89 3.14000 0.00000 -0.00012 0.00016 0.00004 3.14004 D90 0.00035 0.00000 -0.00007 0.00005 -0.00002 0.00033 D91 0.00553 0.00000 -0.00058 0.00019 -0.00039 0.00513 D92 -3.13412 0.00000 -0.00053 0.00008 -0.00046 -3.13458 D93 3.14145 -0.00000 0.00032 -0.00017 0.00015 -3.14159 D94 0.00242 -0.00000 0.00013 -0.00012 0.00001 0.00243 D95 -0.00209 -0.00000 0.00026 -0.00005 0.00021 -0.00188 D96 -3.14112 -0.00000 0.00008 -0.00001 0.00007 -3.14105 D97 -0.00108 0.00000 -0.00005 0.00005 -0.00000 -0.00109 D98 -3.13510 -0.00000 -0.00021 0.00003 -0.00018 -3.13528 D99 3.13794 0.00000 0.00013 0.00001 0.00014 3.13808 D100 0.00392 -0.00000 -0.00002 -0.00002 -0.00004 0.00388 D101 -3.13359 0.00001 0.00071 -0.00018 0.00053 -3.13306 D102 0.01066 0.00001 0.00123 -0.00049 0.00074 0.01140 D103 -0.00073 -0.00000 -0.00046 0.00048 0.00001 -0.00072 D104 -3.13967 0.00000 0.00005 0.00017 0.00023 -3.13944 D105 -0.00612 0.00000 -0.00087 0.00047 -0.00039 -0.00651 D106 3.13501 -0.00001 -0.00064 0.00010 -0.00054 3.13447 D107 -3.13871 0.00001 0.00035 -0.00021 0.00014 -3.13857 D108 0.00242 0.00000 0.00057 -0.00058 -0.00001 0.00240 D109 3.14064 -0.00000 0.00022 -0.00025 -0.00003 3.14061 D110 -0.00120 0.00000 -0.00009 0.00007 -0.00002 -0.00123 D111 -0.00362 -0.00000 -0.00031 0.00006 -0.00025 -0.00386 D112 3.13772 0.00000 -0.00061 0.00038 -0.00024 3.13748 D113 -3.14033 0.00000 0.00026 -0.00022 0.00003 -3.14030 D114 0.00111 0.00000 -0.00029 0.00027 -0.00002 0.00109 D115 0.00152 -0.00000 0.00056 -0.00054 0.00002 0.00154 D116 -3.14023 -0.00000 0.00002 -0.00005 -0.00003 -3.14026 D117 0.00012 0.00000 -0.00046 0.00044 -0.00002 0.00010 D118 -3.14094 -0.00000 -0.00065 0.00048 -0.00017 -3.14111 D119 -3.14132 0.00000 0.00009 -0.00006 0.00004 -3.14128 D120 0.00080 -0.00000 -0.00009 -0.00002 -0.00012 0.00068 D121 3.13900 -0.00001 0.00011 -0.00024 -0.00013 3.13887 D122 -0.00214 0.00000 -0.00011 0.00012 0.00002 -0.00213 D123 -0.00311 -0.00001 0.00030 -0.00028 0.00002 -0.00310 D124 3.13894 0.00000 0.00008 0.00009 0.00016 3.13910 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.066838 0.001800 NO RMS Displacement 0.010402 0.001200 NO Predicted change in Energy=-1.631268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932924 8.081322 6.767442 2 9 0 -1.989105 10.801638 2.724821 3 9 0 2.434376 9.271606 -0.049178 4 8 0 1.113047 8.453378 4.498176 5 7 0 1.105844 11.306045 5.048971 6 7 0 2.131075 11.117990 5.923365 7 7 0 2.605473 12.817243 4.511250 8 7 0 -0.481317 7.374313 6.522695 9 7 0 3.719751 4.016915 11.953919 10 6 0 3.002104 12.042959 5.559324 11 6 0 1.410689 12.325496 4.220331 12 6 0 -0.095037 10.482960 5.100427 13 6 0 -0.036709 9.220198 4.182641 14 6 0 -1.340970 8.365346 4.409088 15 6 0 -1.400489 7.131967 3.484925 16 6 0 -1.451874 7.926052 5.850297 17 6 0 -2.150457 7.349240 8.118400 18 6 0 -0.848670 7.042791 7.815692 19 6 0 2.950521 4.529599 11.258236 20 6 0 0.129618 6.402856 8.712485 21 6 0 -0.117984 6.278337 10.090106 22 6 0 0.800040 5.664553 10.927168 23 6 0 2.000160 5.161384 10.399533 24 6 0 2.262601 5.283727 9.027077 25 6 0 1.335216 5.898532 8.198423 26 6 0 0.091810 9.636713 2.713049 27 6 0 1.215074 9.263145 1.967843 28 6 0 1.326478 9.652826 0.644354 29 6 0 0.365115 10.409655 -0.002788 30 6 0 -0.758887 10.789949 0.725360 31 6 0 -0.869312 10.401699 2.049746 32 1 0 3.946552 12.166802 6.067415 33 1 0 0.746996 12.674852 3.445197 34 1 0 0.926929 7.980869 5.331933 35 1 0 -2.197357 9.003214 4.187547 36 1 0 -2.692762 7.178721 9.034351 37 1 0 -1.030217 6.672465 10.519518 38 1 0 0.596419 5.578028 11.986930 39 1 0 3.186622 4.896568 8.616342 40 1 0 1.540074 5.984932 7.140007 41 1 0 1.991143 8.668911 2.427851 42 1 0 0.488931 10.693145 -1.039807 43 1 0 -1.545893 11.381719 0.275827 44 1 0 -0.947980 11.106294 4.836223 45 1 0 -0.208405 10.169894 6.136620 46 1 0 -0.541942 6.479340 3.649408 47 1 0 -2.310097 6.562332 3.684672 48 1 0 -1.413629 7.434491 2.436750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963235 0.000000 3 F 8.757340 5.440887 0.000000 4 O 4.653802 4.275799 4.805605 0.000000 5 N 5.446432 3.903179 5.647572 2.905363 0.000000 6 N 5.964722 5.225576 6.258785 3.188683 1.360525 7 N 7.628447 5.325800 5.779128 4.612031 2.195849 8 N 2.563228 5.333275 7.435759 2.793753 4.488814 9 N 9.363601 12.798427 13.165801 9.058985 10.375077 10 C 7.237311 5.872602 6.281561 4.192811 2.097452 11 C 6.585420 4.014635 5.348167 3.893467 1.348650 12 C 4.074360 3.054923 5.863766 2.437494 1.456788 13 C 4.045528 2.904831 4.900734 1.417573 2.531149 14 C 2.859514 3.031889 5.911910 2.457211 3.878667 15 C 3.744936 3.793508 5.636855 3.015074 5.113792 16 C 1.748935 4.280912 7.191472 2.947053 4.313745 17 C 1.724322 6.405918 9.561670 4.997560 5.973374 18 C 2.553720 6.430124 8.809211 4.104145 5.445200 19 C 8.209561 11.685784 12.272353 8.029369 9.374328 20 C 3.997449 7.725955 9.503073 4.788755 6.198033 21 C 4.713251 8.843572 10.875628 6.125024 7.224171 22 C 6.089262 10.072113 11.668850 7.014802 8.153106 23 C 6.786268 10.326079 11.236460 6.815439 8.196656 24 C 6.318699 9.393762 9.915195 5.646158 7.309701 25 C 5.002928 8.065474 8.978235 4.502047 6.262017 26 C 5.292104 2.384826 3.640167 2.372738 3.044909 27 C 6.452810 3.634108 2.356935 2.658706 3.698476 28 C 7.622620 4.079363 1.361526 4.041803 4.709827 29 C 7.882526 3.624342 2.362022 4.964383 5.183866 30 C 6.969208 2.347641 3.619697 4.816414 4.736792 31 C 5.647946 1.367337 4.073936 3.704121 3.703300 32 H 8.031710 6.947563 6.934086 4.927553 3.138113 33 H 6.758671 3.393246 5.161394 4.366188 2.138807 34 H 4.119374 4.822554 5.735395 0.976246 3.341987 35 H 2.836689 2.327501 6.282899 3.370101 4.117793 36 H 2.451783 7.309639 10.638525 6.056881 6.880949 37 H 4.436580 8.872814 11.421746 6.634892 7.480622 38 H 6.779808 10.943386 12.723542 8.038407 9.011380 39 H 7.142124 9.816721 9.736431 5.823221 7.624773 40 H 4.953924 7.426279 7.955274 3.640721 5.733692 41 H 6.589670 4.525382 2.587542 2.259149 3.822107 42 H 8.915371 4.508310 2.605163 6.006274 6.150565 43 H 7.413336 2.555485 4.516718 5.785618 5.460800 44 H 4.101227 2.373768 6.218807 3.376399 2.074453 45 H 3.490426 3.900046 6.786407 2.716093 2.049650 46 H 4.243263 4.650957 5.507700 2.712236 5.288767 47 H 3.492666 4.358447 6.617539 3.994466 6.002730 48 H 4.634818 3.428095 4.935785 3.416387 5.306635 6 7 8 9 10 6 N 0.000000 7 N 2.259776 0.000000 8 N 4.604227 6.572646 0.000000 9 N 9.450753 11.579323 7.643252 0.000000 10 C 1.321660 1.362091 5.904114 10.287043 0.000000 11 C 2.208473 1.324371 5.778822 11.583293 2.098888 12 C 2.456840 3.617840 3.440311 10.165269 3.498066 13 C 3.366158 4.475248 3.013440 10.078586 4.370083 14 C 4.682433 5.950147 2.487666 10.071952 5.806046 15 C 5.857159 7.030181 3.183026 10.375176 6.914029 16 C 4.799097 6.494527 1.303271 8.904002 6.072192 17 C 6.111725 8.095028 2.309315 7.763693 7.424875 18 C 5.391385 7.496316 1.384449 6.866681 6.702339 19 C 8.516997 10.692331 6.503481 1.156950 9.430315 20 C 5.832453 8.057581 2.472277 5.393391 7.071377 21 C 6.770690 9.016549 3.749613 4.828668 7.968301 22 C 7.519952 9.776737 4.895359 3.506228 8.622465 23 C 7.452139 9.677317 5.107315 2.585134 8.472756 24 C 6.609762 8.790002 4.262812 3.506352 7.632784 25 C 5.749088 7.942126 2.878505 4.830139 6.891831 26 C 4.081533 4.434840 4.467698 11.407794 4.728754 27 C 4.463817 4.586256 5.214605 11.555001 4.880531 28 C 5.537331 5.157737 6.558554 12.860696 5.716414 29 C 6.224117 5.585000 7.246493 13.967231 6.368554 30 C 5.956404 5.455439 6.734442 13.856866 6.251584 31 C 4.951799 4.895711 5.415060 12.645853 5.477110 32 H 2.101598 2.154812 6.540738 10.055994 1.079572 33 H 3.237408 2.147250 6.251036 12.497819 3.155049 34 H 3.411933 5.184742 1.941386 8.207526 4.567126 35 H 5.120612 6.141562 3.324308 10.963206 6.177072 36 H 6.961715 8.962292 3.352187 7.722772 8.256399 37 H 7.133098 9.331444 4.094933 5.627757 8.348973 38 H 8.355428 10.598507 5.852010 3.491900 9.428509 39 H 6.860932 8.940169 4.896566 3.492483 7.774980 40 H 5.308275 7.397697 2.529324 5.638957 6.429291 41 H 4.270385 4.682586 4.955481 10.741281 4.713000 42 H 7.166791 6.309182 8.315495 14.961522 7.189337 43 H 6.744207 6.101916 7.497732 14.776508 7.002632 44 H 3.265363 3.957270 4.121850 11.077392 4.123516 45 H 2.533284 4.191443 2.835279 9.334374 3.761517 46 H 5.816612 7.128676 3.010055 9.653521 6.867452 47 H 6.744610 7.998123 3.472481 10.546026 7.859457 48 H 6.187857 7.030701 4.191392 11.340543 7.105431 11 12 13 14 15 11 C 0.000000 12 C 2.537069 0.000000 13 C 3.426261 1.562147 0.000000 14 C 4.825976 2.552369 1.575801 0.000000 15 C 5.951159 3.942487 2.589867 1.542349 0.000000 16 C 5.496014 2.990166 2.541375 1.510749 2.495635 17 C 7.255332 4.811769 4.843410 3.930234 4.698803 18 C 6.777780 4.446953 4.312707 3.687338 4.366692 19 C 10.615046 9.090464 8.999406 8.946545 9.280516 20 C 7.543094 5.453869 5.337094 4.953102 5.495472 21 C 8.565001 6.525050 6.599947 6.174566 6.782471 22 C 9.472208 7.613745 7.670163 7.373165 7.898266 23 C 9.479162 7.796765 7.698867 7.570598 7.953579 24 C 8.568376 6.928857 6.652157 6.618755 6.895627 25 C 7.558887 5.714909 5.389076 5.254160 5.587710 26 C 3.352745 2.539808 1.532874 2.558473 3.016041 27 C 3.806569 3.607967 2.544432 3.646791 3.699275 28 C 4.465185 4.750412 3.816401 4.790209 4.675460 29 C 4.753778 5.124443 4.369678 5.153113 5.101445 30 C 4.390876 4.435782 3.865030 4.448300 4.626844 31 C 3.689287 3.148454 2.576512 3.152093 3.610130 32 H 3.141258 4.483841 5.301058 6.720045 7.785221 33 H 1.078597 2.872837 3.618377 4.884724 5.944480 34 H 4.510596 2.712650 1.945612 2.478474 3.090137 35 H 4.904756 2.728140 2.171522 1.090576 2.151799 36 H 8.154900 5.756902 5.895875 4.962709 5.698095 37 H 8.808777 6.690365 6.901740 6.348210 7.059302 38 H 10.320437 8.482947 8.635577 8.303391 8.870539 39 H 8.812935 7.371480 6.981500 7.087488 7.236715 40 H 6.981690 5.202473 4.658240 4.628682 4.829309 41 H 4.113457 3.845203 2.737770 3.888499 3.870758 42 H 5.584198 6.171521 5.451590 6.201423 6.060123 43 H 5.019084 5.117570 4.713067 5.120972 5.327274 44 H 2.725637 1.088973 2.194299 2.801729 4.222090 45 H 3.307604 1.088374 2.179321 2.742894 4.204944 46 H 6.190013 4.281840 2.837587 2.184623 1.090908 47 H 6.880788 4.720400 3.532777 2.171369 1.091681 48 H 5.922826 4.257584 2.851805 2.182175 1.091038 16 17 18 19 20 16 C 0.000000 17 C 2.442340 0.000000 18 C 2.237584 1.371201 0.000000 19 C 7.756467 6.620341 5.709737 0.000000 20 C 3.607404 2.539157 1.473364 4.236441 0.000000 21 C 4.740275 3.027441 2.508236 3.719991 1.405223 22 C 5.996675 4.408263 3.781410 2.454036 2.428863 23 C 6.344720 5.217078 4.281560 1.428184 2.808258 24 C 5.556180 4.956522 3.773826 2.453572 2.429204 25 C 4.170420 3.776357 2.495029 3.720973 1.404304 26 C 3.892512 6.283162 5.800854 10.357368 6.815607 27 C 4.896313 7.267682 6.586832 10.570224 7.406057 28 C 6.148401 8.559028 7.935467 11.897036 8.780064 29 C 6.612741 9.035925 8.598702 12.964183 9.595097 30 C 5.911609 8.272364 8.020104 12.802077 9.155883 31 C 4.573007 6.912843 6.672992 11.570176 7.834583 32 H 6.868341 8.036726 7.232297 9.287819 7.401923 33 H 5.759396 7.654816 7.305305 11.499750 8.213611 34 H 2.435244 4.199246 3.194026 7.150332 3.814966 35 H 2.116781 4.264908 4.338854 9.823875 5.714170 36 H 3.498072 1.078024 2.214561 6.618924 2.944722 37 H 4.852927 2.734653 2.735100 4.580814 2.164087 38 H 6.882368 5.064389 4.651133 2.678058 3.408846 39 H 6.192287 5.894740 4.640140 2.677688 3.409314 40 H 3.792499 4.054456 2.698465 4.589898 2.153308 41 H 4.911145 7.160778 6.303780 9.799490 6.935193 42 H 7.674442 10.100536 9.671304 13.974640 10.660342 43 H 6.559359 8.839250 8.727084 13.703379 9.938492 44 H 3.375826 5.131676 5.039758 9.984663 6.189423 45 H 2.581284 3.956655 3.606660 8.247587 4.576016 46 H 2.786551 4.828659 4.215387 8.596107 5.107993 47 H 2.699298 4.505847 4.408167 9.442721 5.590755 48 H 3.448970 5.729863 5.422696 10.261716 6.544519 21 22 23 24 25 21 C 0.000000 22 C 1.385703 0.000000 23 C 2.414511 1.404231 0.000000 24 C 2.790423 2.427850 1.402668 0.000000 25 C 2.415472 2.790557 2.414627 1.387334 0.000000 26 C 8.108247 9.151579 9.096835 7.970431 6.753472 27 C 8.755415 9.663934 9.409262 8.171038 7.082033 28 C 10.133897 11.041726 10.760596 9.499231 8.435565 29 C 10.916395 11.923468 11.765458 10.555285 9.410164 30 C 10.414599 11.522883 11.527477 10.409917 9.173762 31 C 9.067193 10.199799 10.267118 9.202481 7.933768 32 H 8.208320 8.706146 8.463543 7.679324 7.116985 33 H 9.263823 10.253145 10.314330 9.385263 8.298052 34 H 5.160491 6.057068 5.897617 4.765782 3.566453 35 H 6.825610 8.096514 8.424226 7.559554 6.181039 36 H 2.924857 4.251485 5.287427 5.305343 4.308394 37 H 1.082544 2.128828 3.388355 3.872805 3.403194 38 H 2.144469 1.082610 2.159609 3.409326 3.873155 39 H 3.873201 3.409617 2.158145 1.082779 2.146228 40 H 3.396812 3.872064 3.393291 2.138871 1.081516 41 H 8.299001 9.093035 8.709222 7.421789 6.434652 42 H 11.988905 12.984298 12.796198 11.565027 10.442672 43 H 11.153632 12.314238 12.399858 11.325834 10.056523 44 H 7.183408 8.352708 8.659325 7.859604 6.605919 45 H 5.548193 6.653151 6.937965 6.191546 4.987818 46 H 6.457765 7.445172 7.332359 6.181770 4.955260 47 H 6.776105 7.933014 8.101255 7.147425 5.839768 48 H 7.847881 8.950989 8.956946 7.846837 6.565988 26 27 28 29 30 26 C 0.000000 27 C 1.398788 0.000000 28 C 2.409183 1.384155 0.000000 29 C 2.836883 2.433167 1.384124 0.000000 30 C 2.450418 2.787726 2.376628 1.392194 0.000000 31 C 1.396041 2.376485 2.712459 2.395156 1.384533 32 H 5.701943 5.718277 6.526443 7.263719 7.250824 33 H 3.193054 3.747188 4.160909 4.143133 3.635665 34 H 3.209018 3.611698 4.992842 5.888453 5.652736 35 H 2.795666 4.079134 5.039208 5.109133 4.153114 36 H 7.331741 8.339757 9.626398 10.072707 9.263918 37 H 8.425359 9.213257 10.580899 11.253109 10.627927 38 H 10.135701 10.693219 12.074394 12.928707 12.482946 39 H 8.178980 8.194910 9.467562 10.613408 10.609740 40 H 5.918693 6.132176 7.462746 8.483997 8.337932 41 H 2.150684 1.080280 2.142599 3.403257 3.867809 42 H 3.918887 3.408539 2.149452 1.082176 2.163847 43 H 3.415724 3.869653 3.372743 2.162056 1.082428 44 H 2.783649 4.037773 4.985729 5.062169 4.127351 45 H 3.477823 4.497465 5.726099 6.170797 5.474417 46 H 3.353716 3.696531 4.753141 5.441384 5.213298 47 H 4.020575 4.761168 5.658565 5.962886 5.388554 48 H 2.681878 3.236346 3.954982 4.238735 3.823172 31 32 33 34 35 31 C 0.000000 32 H 6.515351 0.000000 33 H 3.118807 4.167889 0.000000 34 H 4.456417 5.213549 5.062176 0.000000 35 H 2.879176 7.161690 4.764580 3.480801 0.000000 36 H 7.905521 8.818398 8.560259 5.239609 5.202472 37 H 9.255815 8.647381 9.446330 5.696787 6.847515 38 H 11.142881 9.469741 11.106250 7.083210 8.964790 39 H 9.480362 7.741500 9.653715 5.040483 8.091106 40 H 7.157075 6.719903 7.683464 2.762035 5.638744 41 H 3.365668 5.413437 4.316301 3.168540 4.555416 42 H 3.387493 8.039864 4.910094 6.938829 6.115328 43 H 2.136584 8.020337 4.120004 6.576081 4.624202 44 H 2.875255 5.157224 2.695973 3.678220 2.530745 45 H 4.146452 4.610433 3.798863 2.593904 3.019265 46 H 4.248646 7.638099 6.331463 2.691294 3.065931 47 H 4.414700 8.731163 6.838571 3.899237 2.494693 48 H 3.041443 8.019229 5.757312 3.762821 2.477985 36 37 38 39 40 36 H 0.000000 37 H 2.286060 0.000000 38 H 4.700920 2.448884 0.000000 39 H 6.320610 4.955565 4.305160 0.000000 40 H 4.788588 4.301186 4.954667 2.464797 0.000000 41 H 8.234408 8.865071 10.142722 7.345554 5.441656 42 H 11.133867 12.332545 13.995422 11.580978 9.496395 43 H 9.782241 11.286107 13.244707 11.576618 9.260965 44 H 6.007859 7.208707 9.169488 8.363309 6.142165 45 H 4.849329 5.667203 7.480582 6.744123 4.645199 46 H 5.840615 6.890147 8.463008 6.409196 4.094327 47 H 5.398651 6.954520 8.851225 7.570341 5.205434 48 H 6.725321 8.127658 9.934419 8.111148 5.739879 41 42 43 44 45 41 H 0.000000 42 H 4.287052 0.000000 43 H 4.949864 2.519035 0.000000 44 H 4.514370 6.063261 4.607664 0.000000 45 H 4.565734 7.229189 6.132396 1.764894 0.000000 46 H 3.564118 6.388081 6.035088 4.793966 4.462921 47 H 4.951559 6.871599 5.952371 4.881498 4.841866 48 H 3.621649 5.130790 4.501965 4.410945 4.756473 46 47 48 46 H 0.000000 47 H 1.770453 0.000000 48 H 1.772764 1.766812 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): 0.2256916 0.0704901 0.0648405 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5373137307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.005008 -0.003232 0.004674 Rot= 1.000000 0.000143 -0.000099 0.000098 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3119 762. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705655 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007011 0.000008100 0.000007269 2 9 0.000031629 -0.000023491 -0.000000477 3 9 0.000088589 -0.000028904 -0.000069083 4 8 0.000061180 0.000009789 -0.000049134 5 7 -0.000015618 0.000081741 -0.000018556 6 7 0.000007498 -0.000015839 0.000047713 7 7 0.000052083 -0.000005839 0.000032830 8 7 -0.000063874 0.000060218 -0.000052760 9 7 -0.000084287 0.000085347 -0.000087966 10 6 -0.000030751 0.000030343 -0.000067590 11 6 -0.000065900 -0.000143388 0.000040745 12 6 0.000011469 -0.000072216 -0.000014146 13 6 -0.000143502 0.000012646 -0.000043552 14 6 0.000185409 0.000057475 0.000012779 15 6 -0.000076534 -0.000000358 0.000020019 16 6 0.000015710 -0.000086082 0.000021152 17 6 0.000000875 0.000021801 -0.000021645 18 6 0.000023074 -0.000056457 0.000067750 19 6 0.000115257 -0.000142947 0.000125370 20 6 0.000032589 0.000009011 -0.000031716 21 6 0.000019096 -0.000036419 -0.000047616 22 6 0.000009593 0.000020473 -0.000091579 23 6 -0.000002902 0.000029262 -0.000004514 24 6 -0.000074101 0.000035785 0.000025192 25 6 -0.000038914 0.000024892 0.000029445 26 6 0.000028016 -0.000027224 0.000017895 27 6 0.000077803 -0.000050650 -0.000028069 28 6 -0.000220169 0.000072439 0.000118463 29 6 0.000122946 -0.000030036 -0.000078294 30 6 -0.000014373 -0.000004455 0.000047684 31 6 -0.000085412 0.000055420 -0.000031936 32 1 0.000006554 0.000004821 0.000001545 33 1 0.000028938 0.000044987 -0.000022324 34 1 -0.000008199 -0.000027215 0.000061565 35 1 -0.000010171 0.000075992 -0.000010646 36 1 -0.000007235 0.000004696 -0.000004355 37 1 -0.000008782 0.000003142 0.000021695 38 1 0.000014088 -0.000008521 0.000013800 39 1 0.000010403 -0.000003676 0.000004873 40 1 0.000007993 -0.000012063 0.000001063 41 1 -0.000014570 0.000019280 0.000004712 42 1 -0.000010783 -0.000001091 0.000018968 43 1 -0.000016645 0.000003773 0.000002848 44 1 -0.000016851 0.000040735 0.000001678 45 1 0.000025779 -0.000012514 0.000033452 46 1 0.000020926 0.000010162 0.000009129 47 1 -0.000001348 -0.000021211 -0.000004037 48 1 0.000006415 -0.000011732 -0.000009639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220169 RMS 0.000052920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146971 RMS 0.000025859 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.16D-06 DEPred=-1.63D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 7.1352D-01 9.2146D-02 Trust test= 1.32D+00 RLast= 3.07D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00233 0.00273 0.00388 0.00698 Eigenvalues --- 0.00824 0.00993 0.01261 0.01520 0.01584 Eigenvalues --- 0.01761 0.01837 0.01996 0.02040 0.02056 Eigenvalues --- 0.02113 0.02122 0.02146 0.02156 0.02158 Eigenvalues --- 0.02164 0.02178 0.02188 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02271 0.02285 Eigenvalues --- 0.02335 0.02423 0.02471 0.02510 0.02713 Eigenvalues --- 0.03493 0.04315 0.04411 0.04683 0.05068 Eigenvalues --- 0.05388 0.05472 0.05632 0.05796 0.06018 Eigenvalues --- 0.06881 0.08023 0.08570 0.09721 0.12844 Eigenvalues --- 0.15702 0.15923 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16126 0.16403 0.16681 0.18147 Eigenvalues --- 0.18384 0.19547 0.21352 0.22003 0.22068 Eigenvalues --- 0.22369 0.22922 0.23084 0.23608 0.23683 Eigenvalues --- 0.24185 0.24505 0.24685 0.24967 0.24998 Eigenvalues --- 0.25033 0.25095 0.25365 0.25700 0.26721 Eigenvalues --- 0.27121 0.27341 0.28389 0.29186 0.29372 Eigenvalues --- 0.30122 0.32105 0.33516 0.34587 0.34709 Eigenvalues --- 0.34762 0.34884 0.35059 0.35256 0.35513 Eigenvalues --- 0.35638 0.35650 0.35663 0.35692 0.35776 Eigenvalues --- 0.35865 0.36001 0.36140 0.36247 0.36831 Eigenvalues --- 0.37078 0.37695 0.41259 0.41456 0.42172 Eigenvalues --- 0.42722 0.42998 0.43655 0.45192 0.46097 Eigenvalues --- 0.46311 0.46410 0.46702 0.47068 0.47089 Eigenvalues --- 0.48062 0.48372 0.48815 0.49438 0.50922 Eigenvalues --- 0.51397 0.52991 0.53966 0.56094 0.59353 Eigenvalues --- 0.63368 0.66908 1.33864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31432642D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25268 0.14956 -0.18791 -0.43459 0.03944 RFO-DIIS coefs: 0.04042 0.12292 0.03768 -0.00702 -0.01316 Iteration 1 RMS(Cart)= 0.00530317 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001846 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 3.30501 -0.00001 0.00048 -0.00019 0.00028 3.30529 R2 3.25850 -0.00001 -0.00009 -0.00003 -0.00012 3.25838 R3 2.58389 -0.00003 0.00002 -0.00007 -0.00005 2.58384 R4 2.57291 0.00012 -0.00026 0.00027 0.00001 2.57292 R5 2.67882 0.00006 -0.00003 0.00011 0.00008 2.67890 R6 1.84484 0.00007 -0.00008 0.00012 0.00004 1.84488 R7 2.57102 0.00002 -0.00005 0.00006 0.00002 2.57104 R8 2.54858 -0.00006 0.00010 -0.00013 -0.00003 2.54855 R9 2.75293 -0.00002 0.00004 -0.00001 0.00002 2.75295 R10 2.49758 0.00001 -0.00011 0.00005 -0.00006 2.49752 R11 2.57398 -0.00006 0.00020 -0.00015 0.00005 2.57403 R12 2.50270 0.00003 -0.00011 0.00009 -0.00002 2.50268 R13 2.46282 -0.00007 -0.00018 -0.00002 -0.00020 2.46263 R14 2.61623 0.00002 0.00008 0.00003 0.00011 2.61634 R15 2.18632 -0.00015 0.00009 -0.00011 -0.00002 2.18630 R16 2.04010 0.00001 -0.00003 0.00002 -0.00001 2.04009 R17 2.03825 0.00001 -0.00002 0.00002 0.00001 2.03826 R18 2.95203 -0.00001 -0.00002 0.00005 0.00003 2.95206 R19 2.05786 0.00004 -0.00004 0.00007 0.00003 2.05789 R20 2.05673 0.00003 -0.00004 0.00005 0.00001 2.05674 R21 2.97783 -0.00012 0.00031 -0.00039 -0.00007 2.97776 R22 2.89671 -0.00001 -0.00021 0.00015 -0.00005 2.89666 R23 2.91462 0.00002 -0.00006 0.00005 -0.00001 2.91461 R24 2.85490 -0.00001 -0.00005 0.00005 -0.00000 2.85490 R25 2.06089 0.00005 -0.00003 0.00007 0.00004 2.06093 R26 2.06152 0.00001 -0.00004 0.00005 0.00001 2.06153 R27 2.06298 0.00001 0.00003 -0.00002 0.00002 2.06300 R28 2.06176 0.00001 -0.00004 0.00005 0.00001 2.06177 R29 2.59119 0.00001 0.00000 0.00003 0.00003 2.59122 R30 2.03717 -0.00000 -0.00004 0.00002 -0.00002 2.03715 R31 2.78425 -0.00003 0.00009 -0.00009 -0.00001 2.78425 R32 2.69888 0.00007 -0.00009 0.00011 0.00002 2.69889 R33 2.65549 -0.00003 0.00006 -0.00002 0.00004 2.65553 R34 2.65375 -0.00006 0.00003 -0.00002 0.00000 2.65375 R35 2.61860 -0.00002 0.00006 -0.00010 -0.00004 2.61856 R36 2.04571 0.00002 -0.00004 0.00004 0.00000 2.04571 R37 2.65361 -0.00005 -0.00001 -0.00001 -0.00002 2.65359 R38 2.04584 0.00001 -0.00005 0.00005 0.00000 2.04584 R39 2.65066 -0.00004 -0.00002 -0.00003 -0.00004 2.65062 R40 2.62168 -0.00001 0.00007 -0.00008 -0.00001 2.62167 R41 2.04616 0.00001 -0.00005 0.00005 0.00000 2.04616 R42 2.04377 -0.00000 -0.00003 -0.00000 -0.00004 2.04373 R43 2.64333 0.00001 0.00004 0.00000 0.00005 2.64337 R44 2.63814 0.00005 -0.00021 0.00020 -0.00001 2.63813 R45 2.61567 -0.00002 -0.00003 -0.00001 -0.00004 2.61563 R46 2.04143 -0.00002 0.00005 -0.00006 -0.00001 2.04142 R47 2.61562 -0.00005 0.00016 -0.00014 0.00002 2.61564 R48 2.63087 0.00005 -0.00012 0.00010 -0.00002 2.63084 R49 2.04502 -0.00002 0.00004 -0.00005 -0.00001 2.04501 R50 2.61639 -0.00002 0.00011 -0.00007 0.00004 2.61643 R51 2.04549 0.00001 -0.00002 0.00003 0.00001 2.04550 A1 1.55968 -0.00001 -0.00016 0.00008 -0.00008 1.55960 A2 1.87265 0.00000 0.00015 -0.00018 -0.00003 1.87262 A3 1.90608 0.00001 0.00008 -0.00002 0.00007 1.90614 A4 2.11810 -0.00001 -0.00037 0.00015 -0.00022 2.11788 A5 2.25896 0.00001 0.00030 -0.00014 0.00016 2.25912 A6 1.79555 -0.00002 -0.00016 0.00004 -0.00012 1.79543 A7 1.79328 -0.00000 -0.00019 0.00009 -0.00010 1.79318 A8 1.96668 0.00002 0.00014 -0.00003 0.00011 1.96679 A9 2.00189 0.00001 0.00022 -0.00008 0.00014 2.00203 A10 2.12610 -0.00000 -0.00001 0.00002 0.00001 2.12611 A11 2.15517 -0.00001 -0.00021 0.00006 -0.00014 2.15503 A12 1.92797 0.00000 0.00005 -0.00003 0.00002 1.92799 A13 2.14993 0.00006 -0.00035 0.00038 0.00003 2.14996 A14 2.20523 -0.00006 0.00030 -0.00035 -0.00005 2.20518 A15 1.98798 -0.00001 -0.00009 -0.00001 -0.00010 1.98788 A16 1.88987 -0.00001 0.00017 -0.00013 0.00005 1.88991 A17 1.85669 -0.00001 -0.00017 0.00001 -0.00016 1.85653 A18 1.92774 0.00001 0.00001 0.00006 0.00007 1.92780 A19 1.90786 0.00001 0.00004 0.00008 0.00012 1.90798 A20 1.89025 0.00000 0.00004 -0.00001 0.00003 1.89028 A21 1.91429 -0.00002 0.00013 -0.00008 0.00004 1.91433 A22 1.92396 0.00003 -0.00009 0.00007 -0.00002 1.92395 A23 1.86751 -0.00000 0.00005 -0.00001 0.00004 1.86755 A24 1.89989 -0.00002 -0.00011 -0.00002 -0.00013 1.89976 A25 1.92490 0.00004 -0.00016 0.00018 0.00002 1.92491 A26 1.93325 -0.00003 0.00018 -0.00013 0.00005 1.93330 A27 1.96021 0.00003 0.00002 0.00005 0.00007 1.96028 A28 1.93434 0.00005 -0.00030 0.00043 0.00013 1.93447 A29 1.87912 -0.00005 0.00011 -0.00025 -0.00014 1.87898 A30 1.91373 -0.00006 0.00025 -0.00025 -0.00001 1.91372 A31 1.89199 0.00003 0.00002 0.00004 0.00007 1.89206 A32 1.88202 0.00001 -0.00010 -0.00003 -0.00013 1.88188 A33 1.93658 -0.00004 0.00028 -0.00036 -0.00008 1.93651 A34 1.91749 0.00003 -0.00010 0.00020 0.00010 1.91759 A35 1.93305 0.00002 -0.00021 0.00022 0.00001 1.93306 A36 1.89230 0.00000 0.00002 -0.00002 0.00000 1.89230 A37 1.89675 -0.00000 0.00011 -0.00011 -0.00001 1.89674 A38 1.88644 -0.00001 -0.00011 0.00008 -0.00003 1.88642 A39 1.97977 0.00001 -0.00004 0.00002 -0.00002 1.97975 A40 2.13722 -0.00001 -0.00073 0.00027 -0.00046 2.13676 A41 2.16592 -0.00000 0.00076 -0.00028 0.00048 2.16640 A42 1.93129 0.00001 0.00024 -0.00008 0.00015 1.93144 A43 2.09967 -0.00001 -0.00011 -0.00005 -0.00017 2.09950 A44 2.25210 0.00001 -0.00011 0.00014 0.00002 2.25213 A45 1.98731 -0.00003 -0.00018 0.00002 -0.00015 1.98715 A46 2.09011 -0.00000 0.00005 -0.00005 -0.00000 2.09011 A47 2.20566 0.00003 0.00013 0.00003 0.00016 2.20582 A48 2.11555 -0.00000 0.00016 -0.00009 0.00007 2.11562 A49 2.09810 0.00003 0.00000 0.00008 0.00008 2.09818 A50 2.06953 -0.00002 -0.00016 0.00001 -0.00015 2.06938 A51 2.11148 0.00001 0.00008 -0.00003 0.00005 2.11153 A52 2.10029 0.00001 0.00003 0.00015 0.00018 2.10047 A53 2.07136 -0.00002 -0.00010 -0.00012 -0.00022 2.07113 A54 2.09202 0.00003 0.00002 0.00006 0.00008 2.09210 A55 2.09684 0.00000 0.00000 -0.00002 -0.00001 2.09683 A56 2.09431 -0.00003 -0.00002 -0.00004 -0.00006 2.09424 A57 2.09590 0.00002 -0.00001 0.00004 0.00003 2.09593 A58 2.09715 0.00003 0.00004 0.00004 0.00008 2.09723 A59 2.09013 -0.00005 -0.00002 -0.00008 -0.00010 2.09003 A60 2.09211 0.00003 -0.00003 0.00006 0.00004 2.09214 A61 2.09398 -0.00003 0.00004 -0.00003 0.00000 2.09399 A62 2.09709 -0.00001 -0.00001 -0.00003 -0.00004 2.09705 A63 2.11108 0.00000 0.00012 -0.00003 0.00009 2.11117 A64 2.08538 0.00001 -0.00011 0.00016 0.00005 2.08543 A65 2.08671 -0.00001 -0.00001 -0.00013 -0.00014 2.08656 A66 2.10078 0.00002 -0.00002 0.00003 0.00001 2.10079 A67 2.14920 -0.00003 0.00002 -0.00001 0.00001 2.14921 A68 2.03317 0.00001 -0.00000 -0.00002 -0.00002 2.03315 A69 2.09306 -0.00004 0.00017 -0.00017 -0.00000 2.09306 A70 2.09086 0.00001 0.00007 -0.00003 0.00004 2.09090 A71 2.09925 0.00003 -0.00024 0.00020 -0.00004 2.09922 A72 2.06430 -0.00002 0.00008 -0.00009 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-0.00224 0.00000 0.00012 -0.00001 0.00012 -0.00212 D25 3.12821 0.00000 -0.00034 0.00014 -0.00020 3.12801 D26 -0.00458 0.00001 0.00018 0.00019 0.00037 -0.00421 D27 -3.12159 0.00000 0.00033 0.00006 0.00039 -3.12120 D28 0.00933 -0.00000 -0.00020 -0.00016 -0.00035 0.00898 D29 3.13643 0.00001 0.00004 0.00019 0.00022 3.13666 D30 0.96303 -0.00001 -0.00073 0.00007 -0.00066 0.96237 D31 3.06937 0.00001 -0.00083 0.00009 -0.00074 3.06864 D32 -1.08946 -0.00001 -0.00077 0.00003 -0.00075 -1.09021 D33 3.09416 -0.00001 -0.00056 -0.00007 -0.00063 3.09354 D34 -1.08268 0.00000 -0.00066 -0.00005 -0.00070 -1.08338 D35 1.04167 -0.00002 -0.00060 -0.00011 -0.00071 1.04096 D36 -1.11090 0.00001 -0.00048 0.00000 -0.00048 -1.11138 D37 0.99544 0.00002 -0.00058 0.00002 -0.00056 0.99489 D38 3.11979 -0.00000 -0.00053 -0.00004 -0.00057 3.11923 D39 -1.09291 0.00001 -0.00020 -0.00006 -0.00027 -1.09318 D40 1.05429 -0.00002 -0.00009 -0.00004 -0.00013 1.05415 D41 3.10873 -0.00001 -0.00031 0.00001 -0.00030 3.10843 D42 3.08989 0.00003 -0.00024 0.00001 -0.00023 3.08967 D43 -1.04610 0.00000 -0.00013 0.00004 -0.00009 -1.04618 D44 1.00835 0.00001 -0.00035 0.00009 -0.00026 1.00809 D45 0.97064 0.00001 -0.00008 -0.00012 -0.00020 0.97044 D46 3.11783 -0.00002 0.00003 -0.00009 -0.00006 3.11777 D47 -1.11091 -0.00001 -0.00019 -0.00004 -0.00023 -1.11114 D48 -0.01656 0.00000 -0.00070 0.00022 -0.00049 -0.01704 D49 3.13492 -0.00000 -0.00021 -0.00033 -0.00054 3.13439 D50 2.06459 0.00000 -0.00061 0.00021 -0.00040 2.06419 D51 -1.06711 -0.00000 -0.00012 -0.00034 -0.00045 -1.06756 D52 -2.11413 -0.00002 -0.00073 0.00022 -0.00052 -2.11465 D53 1.03735 -0.00003 -0.00024 -0.00033 -0.00057 1.03678 D54 1.03511 0.00001 0.00020 -0.00045 -0.00025 1.03486 D55 3.12739 0.00001 0.00034 -0.00057 -0.00023 3.12716 D56 -1.07303 0.00003 0.00002 -0.00021 -0.00019 -1.07322 D57 -1.12363 -0.00002 0.00039 -0.00085 -0.00046 -1.12409 D58 0.96865 -0.00003 0.00053 -0.00097 -0.00044 0.96821 D59 3.05141 -0.00001 0.00021 -0.00062 -0.00040 3.05101 D60 3.10911 -0.00001 0.00036 -0.00070 -0.00034 3.10877 D61 -1.08180 -0.00001 0.00050 -0.00082 -0.00032 -1.08212 D62 1.00097 0.00001 0.00018 -0.00046 -0.00028 1.00069 D63 2.32026 -0.00001 0.00245 -0.00025 0.00220 2.32246 D64 -0.84805 -0.00000 0.00229 -0.00011 0.00218 -0.84587 D65 -1.78908 0.00001 0.00244 -0.00007 0.00237 -1.78671 D66 1.32579 0.00002 0.00228 0.00007 0.00235 1.32814 D67 0.26759 0.00001 0.00255 -0.00018 0.00237 0.26996 D68 -2.90073 0.00002 0.00239 -0.00003 0.00236 -2.89837 D69 -0.00969 -0.00000 0.00012 0.00005 0.00017 -0.00952 D70 -3.13566 -0.00001 -0.00013 -0.00032 -0.00045 -3.13611 D71 3.11480 0.00000 0.00090 0.00000 0.00090 3.11570 D72 -0.01117 -0.00001 0.00065 -0.00037 0.00028 -0.01088 D73 2.93294 0.00001 0.00624 0.00007 0.00631 2.93925 D74 -0.21216 0.00001 0.00627 0.00015 0.00642 -0.20574 D75 -0.22512 0.00002 0.00651 0.00046 0.00696 -0.21816 D76 2.91297 0.00002 0.00653 0.00054 0.00707 2.92004 D77 3.13109 0.00001 0.00029 0.00019 0.00048 3.13157 D78 -0.02218 0.00000 0.00074 0.00000 0.00074 -0.02144 D79 -0.00705 0.00000 0.00026 0.00011 0.00037 -0.00668 D80 3.12286 -0.00000 0.00071 -0.00008 0.00063 3.12349 D81 -3.13270 -0.00001 -0.00016 -0.00026 -0.00042 -3.13312 D82 0.00150 -0.00001 -0.00007 -0.00024 -0.00031 0.00119 D83 0.00548 -0.00000 -0.00014 -0.00018 -0.00032 0.00516 D84 3.13968 -0.00000 -0.00004 -0.00016 -0.00021 3.13948 D85 0.00420 -0.00000 -0.00020 0.00001 -0.00020 0.00401 D86 3.13911 -0.00000 0.00001 -0.00002 -0.00001 3.13909 D87 -3.12590 0.00000 -0.00065 0.00019 -0.00046 -3.12636 D88 0.00900 0.00000 -0.00044 0.00016 -0.00027 0.00873 D89 3.14004 0.00000 -0.00000 0.00007 0.00007 3.14011 D90 0.00033 0.00000 0.00002 -0.00006 -0.00004 0.00029 D91 0.00513 0.00000 -0.00021 0.00010 -0.00011 0.00502 D92 -3.13458 0.00000 -0.00019 -0.00004 -0.00023 -3.13480 D93 -3.14159 -0.00000 0.00012 -0.00014 -0.00001 3.14158 D94 0.00243 -0.00000 0.00002 -0.00009 -0.00007 0.00236 D95 -0.00188 -0.00000 0.00010 0.00000 0.00010 -0.00178 D96 -3.14105 -0.00000 -0.00000 0.00005 0.00004 -3.14101 D97 -0.00109 0.00000 -0.00004 0.00012 0.00008 -0.00100 D98 -3.13528 0.00000 -0.00013 0.00011 -0.00003 -3.13531 D99 3.13808 0.00000 0.00006 0.00007 0.00014 3.13822 D100 0.00388 0.00000 -0.00003 0.00006 0.00003 0.00391 D101 -3.13306 -0.00000 0.00038 -0.00036 0.00002 -3.13304 D102 0.01140 -0.00001 0.00050 -0.00050 -0.00000 0.01140 D103 -0.00072 0.00000 -0.00008 0.00015 0.00007 -0.00065 D104 -3.13944 -0.00000 0.00004 0.00001 0.00004 -3.13940 D105 -0.00651 -0.00000 -0.00060 0.00059 -0.00001 -0.00653 D106 3.13447 0.00000 -0.00034 0.00029 -0.00005 3.13441 D107 -3.13857 -0.00001 -0.00012 0.00006 -0.00006 -3.13863 D108 0.00240 -0.00000 0.00013 -0.00024 -0.00010 0.00230 D109 3.14061 -0.00000 0.00002 -0.00005 -0.00002 3.14059 D110 -0.00123 0.00000 -0.00004 0.00005 0.00001 -0.00121 D111 -0.00386 0.00000 -0.00010 0.00010 0.00000 -0.00386 D112 3.13748 0.00001 -0.00016 0.00020 0.00004 3.13752 D113 -3.14030 -0.00000 0.00005 -0.00008 -0.00003 -3.14033 D114 0.00109 0.00000 -0.00006 0.00008 0.00002 0.00111 D115 0.00154 -0.00000 0.00011 -0.00018 -0.00007 0.00147 D116 -3.14026 0.00000 0.00000 -0.00001 -0.00001 -3.14027 D117 0.00010 0.00000 -0.00006 0.00010 0.00004 0.00014 D118 -3.14111 0.00001 -0.00013 0.00019 0.00006 -3.14105 D119 -3.14128 -0.00000 0.00005 -0.00007 -0.00002 -3.14130 D120 0.00068 0.00000 -0.00002 0.00003 0.00001 0.00069 D121 3.13887 0.00000 0.00019 -0.00018 0.00001 3.13888 D122 -0.00213 -0.00000 -0.00006 0.00011 0.00005 -0.00208 D123 -0.00310 0.00000 0.00026 -0.00027 -0.00001 -0.00311 D124 3.13910 -0.00000 0.00001 0.00002 0.00003 3.13912 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.033882 0.001800 NO RMS Displacement 0.005304 0.001200 NO Predicted change in Energy=-6.166261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934208 8.079619 6.766681 2 9 0 -1.989445 10.802346 2.725790 3 9 0 2.432136 9.271580 -0.050758 4 8 0 1.112216 8.451610 4.496752 5 7 0 1.108181 11.303567 5.049383 6 7 0 2.132662 11.114125 5.924370 7 7 0 2.611017 12.811322 4.510966 8 7 0 -0.481754 7.375123 6.522864 9 7 0 3.721898 4.023239 11.955603 10 6 0 3.005582 12.037095 5.559894 11 6 0 1.415433 12.321619 4.219935 12 6 0 -0.093810 10.482063 5.100518 13 6 0 -0.037044 9.219631 4.182151 14 6 0 -1.341920 8.365924 4.409098 15 6 0 -1.403403 7.133091 3.484340 16 6 0 -1.452432 7.926008 5.850145 17 6 0 -2.151705 7.347666 8.117606 18 6 0 -0.849461 7.042467 7.815533 19 6 0 2.952055 4.534428 11.259512 20 6 0 0.129171 6.403505 8.712638 21 6 0 -0.122302 6.271218 10.088855 22 6 0 0.796387 5.658875 10.926207 23 6 0 2.001064 5.164768 10.400429 24 6 0 2.267265 5.294664 9.029415 25 6 0 1.339210 5.908004 8.200433 26 6 0 0.090983 9.636631 2.712684 27 6 0 1.213754 9.262848 1.966795 28 6 0 1.324714 9.653002 0.643431 29 6 0 0.363417 10.410538 -0.003003 30 6 0 -0.760100 10.790989 0.725789 31 6 0 -0.870125 10.402239 2.050084 32 1 0 3.950026 12.159627 6.068302 33 1 0 0.752720 12.671730 3.444300 34 1 0 0.926677 7.980142 5.331252 35 1 0 -2.197785 9.004871 4.188547 36 1 0 -2.694235 7.176864 9.033356 37 1 0 -1.038265 6.657852 10.517141 38 1 0 0.589682 5.566343 11.984867 39 1 0 3.194767 4.914498 8.619994 40 1 0 1.547193 6.000174 7.143133 41 1 0 1.989795 8.668104 2.426176 42 1 0 0.486865 10.694405 -1.039957 43 1 0 -1.547070 11.383254 0.276834 44 1 0 -0.945972 11.106632 4.836637 45 1 0 -0.207427 10.168786 6.136624 46 1 0 -0.545220 6.479693 3.647692 47 1 0 -2.313288 6.564060 3.684591 48 1 0 -1.417261 7.436171 2.436331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963327 0.000000 3 F 8.757619 5.440849 0.000000 4 O 4.654514 4.275811 4.805661 0.000000 5 N 5.448290 3.904560 5.647412 2.905009 0.000000 6 N 5.965810 5.226843 6.259937 3.188792 1.360534 7 N 7.630648 5.327953 5.776772 4.610173 2.195844 8 N 2.563258 5.332613 7.436384 2.793689 4.486839 9 N 9.363914 12.797077 13.166672 9.058442 10.369695 10 C 7.238720 5.874269 6.281427 4.191755 2.097335 11 C 6.587857 4.016697 5.345581 3.891727 1.348635 12 C 4.076235 3.055379 5.863558 2.437575 1.456801 13 C 4.046354 2.904796 4.900721 1.417614 2.531091 14 C 2.859292 3.031331 5.912193 2.457195 3.878493 15 C 3.743399 3.792397 5.637501 3.015263 5.113735 16 C 1.749084 4.280572 7.191737 2.947091 4.313452 17 C 1.724258 6.405687 9.562176 4.998245 5.974111 18 C 2.553810 6.429754 8.810015 4.104653 5.444348 19 C 8.209872 11.684589 12.273269 8.028963 9.369462 20 C 3.997549 7.725327 9.504031 4.789030 6.195846 21 C 4.713170 8.844890 10.878376 6.127786 7.227372 22 C 6.089253 10.072884 11.671378 7.016909 8.154559 23 C 6.786560 10.325044 11.237394 6.815188 8.192423 24 C 6.319120 9.390945 9.914262 5.643181 7.300073 25 C 5.003366 8.062645 8.977209 4.498746 6.252568 26 C 5.292538 2.384794 3.640174 2.372781 3.045247 27 C 6.453256 3.634090 2.356916 2.658777 3.698382 28 C 7.622869 4.079321 1.361530 4.041853 4.709954 29 C 7.882648 3.624332 2.362013 4.964463 5.184475 30 C 6.969264 2.347642 3.619669 4.816474 4.737792 31 C 5.648122 1.367312 4.073924 3.704161 3.704305 32 H 8.032862 6.949238 6.934530 4.926695 3.138011 33 H 6.761593 3.395632 5.157217 4.364207 2.138811 34 H 4.120290 4.822555 5.735874 0.976267 3.340292 35 H 2.836403 2.326796 6.283232 3.370043 4.117579 36 H 2.451606 7.309326 10.639015 6.057625 6.881867 37 H 4.436437 8.876188 11.426099 6.639821 7.489077 38 H 6.779663 10.945233 12.727123 8.041746 9.015848 39 H 7.142626 9.812464 9.733843 5.818016 7.610737 40 H 4.954671 7.421696 7.952187 3.633466 5.718610 41 H 6.590304 4.525385 2.587479 2.259270 3.821534 42 H 8.915405 4.508283 2.605192 6.006358 6.151193 43 H 7.413249 2.555491 4.516698 5.785675 5.462044 44 H 4.103774 2.374257 6.218171 3.376507 2.074509 45 H 3.492410 3.900099 6.786455 2.716493 2.049548 46 H 4.242066 4.649841 5.507977 2.712278 5.288501 47 H 3.490235 4.357436 6.618349 3.994562 6.002670 48 H 4.633258 3.426707 4.936821 3.416826 5.306850 6 7 8 9 10 6 N 0.000000 7 N 2.259870 0.000000 8 N 4.601468 6.570025 0.000000 9 N 9.443628 11.570958 7.643328 0.000000 10 C 1.321630 1.362115 5.901086 10.278136 0.000000 11 C 2.208519 1.324359 5.776732 11.576849 2.098813 12 C 2.456708 3.617887 3.438989 10.162098 3.497912 13 C 3.366313 4.474437 3.013124 10.077633 4.369651 14 C 4.682028 5.949593 2.487887 10.072284 5.805395 15 C 5.857144 7.029355 3.184438 10.377966 6.913489 16 C 4.798177 6.493944 1.303165 8.904038 6.071176 17 C 6.111653 8.095857 2.309261 7.764099 7.424974 18 C 5.389616 7.494982 1.384508 6.866821 6.700416 19 C 8.510438 10.684856 6.503570 1.156942 9.422236 20 C 5.829096 8.054423 2.472322 5.393531 7.067593 21 C 6.773592 9.019803 3.750213 4.828667 7.971229 22 C 7.520888 9.777817 4.895772 3.506219 8.623198 23 C 7.446293 9.670967 5.107403 2.585135 8.465738 24 C 6.597390 8.776942 4.262419 3.506430 7.618601 25 C 5.737049 7.930036 2.877949 4.830200 6.878591 26 C 4.082447 4.434304 4.467653 11.407246 4.729030 27 C 4.464753 4.584410 5.214980 11.555110 4.880313 28 C 5.538590 5.156296 6.558948 12.861024 5.716714 29 C 6.225674 5.584925 7.246724 13.967292 6.369658 30 C 5.957997 5.456532 6.734367 13.856387 6.253136 31 C 4.953140 4.896730 5.414797 12.645062 5.478378 32 H 2.101571 2.154750 6.537490 10.045554 1.079568 33 H 3.237456 2.147215 6.249443 12.492185 3.154978 34 H 3.409991 5.181715 1.941563 8.206849 4.564317 35 H 5.120040 6.141465 3.324135 10.962958 6.176569 36 H 6.961807 8.963528 3.352155 7.723447 8.256797 37 H 7.141897 9.341123 4.096148 5.627567 8.358424 38 H 8.359922 10.603523 5.852617 3.491819 9.433318 39 H 6.843232 8.921026 4.895859 3.492635 7.754444 40 H 5.289674 7.379143 2.528210 5.638926 6.409209 41 H 4.270924 4.679585 4.956129 10.741738 4.711912 42 H 7.168450 6.309208 8.315776 14.961767 7.190604 43 H 6.745926 6.103846 7.497527 14.775841 7.004632 44 H 3.265151 3.957802 4.121046 11.074436 4.123547 45 H 2.532733 4.191585 2.833547 9.331016 3.761200 46 H 5.816552 7.127173 3.012049 9.657320 6.866544 47 H 6.744344 7.997497 3.473922 10.549354 7.858833 48 H 6.188353 7.030177 4.192690 11.343526 7.105399 11 12 13 14 15 11 C 0.000000 12 C 2.537165 0.000000 13 C 3.425412 1.562164 0.000000 14 C 4.825589 2.552231 1.575761 0.000000 15 C 5.950442 3.942420 2.589889 1.542347 0.000000 16 C 5.495783 2.990186 2.541454 1.510747 2.495627 17 C 7.256481 4.812712 4.843950 3.930093 4.698207 18 C 6.776984 4.446700 4.312949 3.687527 4.367413 19 C 10.609297 9.087622 8.998604 8.946885 9.283122 20 C 7.540751 5.452684 5.336994 4.953347 5.496924 21 C 8.568326 6.528058 6.602239 6.175346 6.782600 22 C 9.473619 7.615396 7.671759 7.373818 7.898973 23 C 9.474280 7.794305 7.698232 7.570931 7.955940 24 C 8.557735 6.922430 6.649149 6.618625 6.899383 25 C 7.548817 5.708331 5.385865 5.253956 5.591449 26 C 3.351885 2.539814 1.532845 2.558462 3.016017 27 C 3.804392 3.607829 2.544438 3.647024 3.699772 28 C 4.463309 4.750282 3.816377 4.790381 4.675825 29 C 4.753123 5.124461 4.369684 5.153179 5.101458 30 C 4.391449 4.435947 3.865024 4.448170 4.626409 31 C 3.689993 3.148679 2.576488 3.151843 3.609543 32 H 3.141156 4.483686 5.300742 6.719362 7.784736 33 H 1.078600 2.873032 3.617338 4.884498 5.943651 34 H 4.508029 2.711870 1.945642 2.479058 3.091578 35 H 4.904809 2.727727 2.171397 1.090596 2.151862 36 H 8.156403 5.757931 5.896419 4.962498 5.697345 37 H 8.817805 6.697491 6.906320 6.349638 7.058290 38 H 10.325201 8.486797 8.638384 8.304277 8.870515 39 H 8.797272 7.362013 6.976620 7.086996 7.241565 40 H 6.965853 5.191579 4.652109 4.628033 4.834902 41 H 4.110430 3.844993 2.737829 3.888910 3.871663 42 H 5.583595 6.171524 5.451592 6.201490 6.060143 43 H 5.020458 5.117815 4.713061 5.120739 5.326596 44 H 2.726307 1.088990 2.194373 2.801972 4.222200 45 H 3.307879 1.088378 2.179424 2.742578 4.204808 46 H 6.188677 4.281757 2.837455 2.184568 1.090914 47 H 6.880367 4.720348 3.532834 2.171447 1.091690 48 H 5.922247 4.257567 2.851950 2.182184 1.091042 16 17 18 19 20 16 C 0.000000 17 C 2.442302 0.000000 18 C 2.237626 1.371216 0.000000 19 C 7.756517 6.620743 5.709884 0.000000 20 C 3.607401 2.539270 1.473360 4.236590 0.000000 21 C 4.740700 3.027051 2.508301 3.720019 1.405244 22 C 5.996956 4.408118 3.781459 2.454053 2.428897 23 C 6.344774 5.217453 4.281697 1.428193 2.808397 24 C 5.555887 4.957168 3.773899 2.453615 2.429265 25 C 4.170067 3.777033 2.495083 3.721013 1.404305 26 C 3.892560 6.283486 5.801138 10.356953 6.815718 27 C 4.896539 7.268198 6.587464 10.570441 7.406656 28 C 6.148570 8.559401 7.936056 11.897445 8.780697 29 C 6.612832 9.036112 8.599098 12.964334 9.595498 30 C 5.911553 8.272363 8.020217 12.801717 9.155903 31 C 4.572883 6.912863 6.672997 11.569521 7.834416 32 H 6.867144 8.036524 7.230021 9.278376 7.397593 33 H 5.759571 7.656444 7.305017 11.494794 8.211872 34 H 2.435639 4.200027 3.194613 7.149781 3.815176 35 H 2.116697 4.264499 4.338667 9.823658 5.713950 36 H 3.498017 1.078012 2.214575 6.619578 2.944921 37 H 4.853927 2.733745 2.735372 4.580687 2.164216 38 H 6.882809 5.063992 4.651174 2.678020 3.408870 39 H 6.191745 5.895546 4.640171 2.677764 3.409341 40 H 3.791886 4.055512 2.698601 4.589840 2.153325 41 H 4.911537 7.161561 6.304701 9.800054 6.936133 42 H 7.674530 10.100677 9.671718 13.974957 10.660810 43 H 6.559215 8.839075 8.727031 13.702837 9.938333 44 H 3.376399 5.133067 5.039898 9.982074 6.188596 45 H 2.581116 3.957679 3.606219 8.244531 4.574548 46 H 2.786693 4.828488 4.216655 8.599697 5.110213 47 H 2.699185 4.504639 4.408667 9.445775 5.592194 48 H 3.448957 5.729234 5.423395 10.264480 6.545981 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.414537 1.404219 0.000000 24 C 2.790358 2.427746 1.402645 0.000000 25 C 2.415384 2.790442 2.414628 1.387330 0.000000 26 C 8.110450 9.153257 9.096560 7.968060 6.751010 27 C 8.758010 9.666120 9.409585 8.169270 7.080181 28 C 10.136387 11.043897 10.761073 9.497802 8.434068 29 C 10.918585 11.925326 11.765687 10.553738 9.408579 30 C 10.416435 11.524312 11.527230 10.407917 9.171748 31 C 9.068980 10.201094 10.266600 9.200087 7.931337 32 H 8.211093 8.706575 8.455402 7.663393 7.102474 33 H 9.267272 10.254803 10.310217 9.375952 8.289317 34 H 5.162902 6.058777 5.897219 4.762918 3.563165 35 H 6.825989 8.096716 8.424025 7.558857 6.180304 36 H 2.923886 4.251072 5.288029 5.306522 4.309576 37 H 1.082545 2.128671 3.388280 3.872743 3.403204 38 H 2.144442 1.082612 2.159561 3.409221 3.873043 39 H 3.873136 3.409537 2.158127 1.082779 2.146200 40 H 3.396757 3.871931 3.393211 2.138764 1.081497 41 H 8.301968 9.095615 8.709891 7.420234 6.432998 42 H 11.991085 12.986203 12.796567 11.563706 10.441310 43 H 11.155206 12.315415 12.399435 11.323770 10.054472 44 H 7.186478 8.354444 8.657168 7.853869 6.600221 45 H 5.551434 6.654851 6.935248 6.184611 4.980529 46 H 6.458397 7.446504 7.335669 6.186866 4.960378 47 H 6.775011 7.932871 8.103957 7.152621 5.844997 48 H 7.848258 8.951928 8.959412 7.850512 6.569498 26 27 28 29 30 26 C 0.000000 27 C 1.398813 0.000000 28 C 2.409184 1.384133 0.000000 29 C 2.836919 2.433181 1.384136 0.000000 30 C 2.450435 2.787725 2.376604 1.392182 0.000000 31 C 1.396037 2.376488 2.712443 2.395175 1.384554 32 H 5.702446 5.718468 6.527224 7.265248 7.252648 33 H 3.191392 3.743801 4.157495 4.141068 3.635397 34 H 3.209243 3.612107 4.993251 5.888834 5.652996 35 H 2.795666 4.079378 5.039436 5.109281 4.153053 36 H 7.332039 8.340263 9.626736 10.072818 9.263825 37 H 8.429583 9.217700 10.585118 11.257033 10.631593 38 H 10.138507 10.696512 12.077633 12.931606 12.485418 39 H 8.174860 8.191313 9.464463 10.610329 10.606252 40 H 5.913818 6.127862 7.459139 8.480560 8.334135 41 H 2.150725 1.080274 2.142553 3.403247 3.867800 42 H 3.918919 3.408560 2.149490 1.082171 2.163819 43 H 3.415739 3.869656 3.372730 2.162046 1.082432 44 H 2.783407 4.037319 4.985181 5.061735 4.127135 45 H 3.477873 4.497549 5.726138 6.170845 5.474460 46 H 3.353395 3.696668 4.753118 5.441024 5.212578 47 H 4.020674 4.761754 5.659088 5.963095 5.388305 48 H 2.682014 3.237198 3.955662 4.238871 3.822646 31 32 33 34 35 31 C 0.000000 32 H 6.516774 0.000000 33 H 3.118982 4.167782 0.000000 34 H 4.456580 5.210755 5.059827 0.000000 35 H 2.878948 7.161113 4.765001 3.481107 0.000000 36 H 7.905473 8.818484 8.562278 5.240404 5.201947 37 H 9.259576 8.657062 9.455127 5.701130 6.848656 38 H 11.145260 9.474652 11.111003 7.085942 8.965269 39 H 9.476410 7.718383 9.639816 5.035695 8.090024 40 H 7.152673 6.698337 7.669564 2.754673 5.637609 41 H 3.365681 5.412792 4.312302 3.169066 4.555787 42 H 3.387498 8.041624 4.908060 6.939234 6.115483 43 H 2.136601 8.022588 4.120927 6.576301 4.624028 44 H 2.875204 5.157188 2.696977 3.677825 2.530702 45 H 4.146501 4.610046 3.799371 2.593256 3.018481 46 H 4.247856 7.637292 6.329877 2.692991 3.065946 47 H 4.414290 8.730495 6.838259 3.900533 2.494970 48 H 3.040741 8.019353 5.756379 3.764375 2.477963 36 37 38 39 40 36 H 0.000000 37 H 2.283249 0.000000 38 H 4.699926 2.448637 0.000000 39 H 6.322144 4.955503 4.305083 0.000000 40 H 4.790329 4.301286 4.954536 2.464612 0.000000 41 H 8.235215 8.869835 10.146419 7.341996 5.437226 42 H 11.133918 12.336381 13.998344 11.578200 9.493316 43 H 9.781942 11.289472 13.246894 11.573164 9.257325 44 H 6.009323 7.215836 9.173343 8.354761 6.132838 45 H 4.850450 5.675022 7.484638 6.734211 4.633473 46 H 5.840350 6.889424 8.463491 6.415693 4.101979 47 H 5.397216 6.951131 8.849703 7.577461 5.213712 48 H 6.724480 8.127048 9.934717 8.115868 5.744915 41 42 43 44 45 41 H 0.000000 42 H 4.287047 0.000000 43 H 4.949861 2.518997 0.000000 44 H 4.513919 6.062781 4.607563 0.000000 45 H 4.565880 7.229221 6.132431 1.764928 0.000000 46 H 3.564765 6.387727 6.034178 4.794034 4.462992 47 H 4.952488 6.871824 5.951851 4.881775 4.841608 48 H 3.622954 5.130923 4.501083 4.410880 4.756370 46 47 48 46 H 0.000000 47 H 1.770465 0.000000 48 H 1.772767 1.766803 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): 0.2257159 0.0705240 0.0648297 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 3100.6288843159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.002117 -0.001650 0.002312 Rot= 1.000000 0.000071 -0.000044 0.000039 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3615 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3651 149. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705723 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000040241 -0.000001775 -0.000014114 2 9 0.000024651 -0.000013246 0.000001849 3 9 0.000089353 -0.000030253 -0.000067989 4 8 0.000055136 0.000026088 -0.000041293 5 7 -0.000041082 0.000021381 -0.000031300 6 7 -0.000001615 0.000015928 0.000011934 7 7 0.000050506 -0.000038672 0.000069921 8 7 -0.000019022 0.000006375 -0.000035282 9 7 -0.000074931 0.000063436 -0.000078935 10 6 0.000048416 0.000071772 -0.000053318 11 6 -0.000100748 -0.000123327 0.000036563 12 6 0.000021810 -0.000027423 -0.000019892 13 6 -0.000151667 -0.000012444 0.000000018 14 6 0.000190496 0.000062292 0.000004971 15 6 -0.000071006 -0.000006950 0.000013999 16 6 -0.000074850 -0.000026187 0.000025152 17 6 0.000005846 0.000009111 0.000006026 18 6 0.000017331 -0.000025951 0.000048971 19 6 0.000101249 -0.000103456 0.000111334 20 6 0.000027756 0.000003321 -0.000026260 21 6 0.000017074 -0.000024443 -0.000033419 22 6 0.000002502 0.000017625 -0.000071008 23 6 0.000003084 0.000012850 -0.000010134 24 6 -0.000064144 0.000026005 0.000023504 25 6 -0.000036012 0.000020506 0.000019455 26 6 0.000045478 -0.000042916 0.000000289 27 6 0.000063225 -0.000047806 -0.000009859 28 6 -0.000213351 0.000081386 0.000095177 29 6 0.000121099 -0.000038608 -0.000066231 30 6 -0.000023995 -0.000004526 0.000059939 31 6 -0.000076157 0.000063147 -0.000045180 32 1 0.000011283 -0.000000944 0.000006233 33 1 0.000030964 0.000034715 -0.000023767 34 1 -0.000024022 -0.000012716 0.000023779 35 1 -0.000007711 0.000052924 -0.000013188 36 1 -0.000007714 -0.000000897 -0.000004349 37 1 -0.000005753 0.000004358 0.000014596 38 1 0.000011259 -0.000008545 0.000012580 39 1 0.000010180 -0.000003367 0.000003259 40 1 0.000006081 -0.000011348 0.000000999 41 1 -0.000013186 0.000016291 0.000009991 42 1 -0.000005934 -0.000002194 0.000016434 43 1 -0.000014438 0.000002828 0.000005487 44 1 -0.000017963 0.000028778 0.000003221 45 1 0.000019154 -0.000015963 0.000022424 46 1 0.000020324 0.000008281 0.000008142 47 1 0.000003028 -0.000013889 -0.000002321 48 1 0.000007776 -0.000011553 -0.000008411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213351 RMS 0.000048581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125556 RMS 0.000023474 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.77D-07 DEPred=-6.17D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.58D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00221 0.00234 0.00380 0.00685 Eigenvalues --- 0.00822 0.00985 0.01285 0.01542 0.01586 Eigenvalues --- 0.01761 0.01833 0.01982 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02166 0.02178 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02258 0.02272 0.02285 Eigenvalues --- 0.02338 0.02425 0.02476 0.02510 0.02728 Eigenvalues --- 0.03498 0.04332 0.04456 0.04759 0.05053 Eigenvalues --- 0.05388 0.05471 0.05624 0.05814 0.05985 Eigenvalues --- 0.06858 0.08043 0.08575 0.09716 0.12848 Eigenvalues --- 0.15683 0.15937 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16033 0.16121 0.16351 0.16708 0.18032 Eigenvalues --- 0.18169 0.19542 0.21271 0.22038 0.22148 Eigenvalues --- 0.22391 0.22932 0.23214 0.23499 0.23717 Eigenvalues --- 0.24167 0.24464 0.24684 0.24964 0.25008 Eigenvalues --- 0.25044 0.25107 0.25541 0.25644 0.26067 Eigenvalues --- 0.26976 0.27142 0.28362 0.28841 0.29469 Eigenvalues --- 0.30063 0.32164 0.34192 0.34592 0.34714 Eigenvalues --- 0.34786 0.34872 0.35037 0.35224 0.35526 Eigenvalues --- 0.35635 0.35647 0.35673 0.35695 0.35777 Eigenvalues --- 0.35829 0.35982 0.36143 0.36242 0.37073 Eigenvalues --- 0.37490 0.37631 0.41278 0.41465 0.42173 Eigenvalues --- 0.42389 0.42846 0.43779 0.45192 0.46049 Eigenvalues --- 0.46333 0.46408 0.46702 0.46879 0.47164 Eigenvalues --- 0.48099 0.48481 0.48573 0.49271 0.50794 Eigenvalues --- 0.51413 0.52885 0.54073 0.54728 0.59305 Eigenvalues --- 0.64071 0.67767 1.32862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.27850844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57707 -0.45980 -0.28188 0.04019 0.09016 RFO-DIIS coefs: 0.00907 0.03250 0.01490 -0.00468 -0.01753 Iteration 1 RMS(Cart)= 0.00326570 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30529 -0.00004 0.00021 -0.00018 0.00004 3.30533 R2 3.25838 0.00000 -0.00004 0.00001 -0.00003 3.25834 R3 2.58384 -0.00002 -0.00004 -0.00004 -0.00008 2.58376 R4 2.57292 0.00012 0.00001 0.00023 0.00024 2.57316 R5 2.67890 0.00001 0.00002 0.00011 0.00013 2.67903 R6 1.84488 0.00003 0.00004 0.00004 0.00008 1.84496 R7 2.57104 0.00005 0.00003 0.00004 0.00008 2.57111 R8 2.54855 -0.00006 -0.00004 -0.00009 -0.00013 2.54842 R9 2.75295 -0.00002 -0.00000 0.00003 0.00003 2.75298 R10 2.49752 0.00003 -0.00004 0.00006 0.00002 2.49754 R11 2.57403 -0.00008 0.00000 -0.00010 -0.00010 2.57393 R12 2.50268 0.00006 -0.00000 0.00010 0.00010 2.50278 R13 2.46263 -0.00001 -0.00016 0.00006 -0.00010 2.46253 R14 2.61634 0.00002 0.00006 0.00003 0.00009 2.61643 R15 2.18630 -0.00013 -0.00004 -0.00003 -0.00006 2.18624 R16 2.04009 0.00001 0.00000 0.00001 0.00002 2.04010 R17 2.03826 0.00001 0.00001 -0.00001 0.00001 2.03827 R18 2.95206 -0.00001 0.00000 -0.00002 -0.00001 2.95205 R19 2.05789 0.00003 0.00005 0.00001 0.00007 2.05796 R20 2.05674 0.00002 0.00003 0.00000 0.00003 2.05676 R21 2.97776 -0.00012 -0.00017 -0.00022 -0.00039 2.97736 R22 2.89666 -0.00000 -0.00008 0.00004 -0.00004 2.89662 R23 2.91461 0.00002 0.00000 0.00007 0.00007 2.91469 R24 2.85490 0.00001 -0.00000 0.00003 0.00003 2.85493 R25 2.06093 0.00004 0.00006 0.00003 0.00009 2.06102 R26 2.06153 0.00001 0.00001 0.00003 0.00005 2.06157 R27 2.06300 0.00000 0.00003 -0.00003 0.00000 2.06300 R28 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R29 2.59122 0.00000 0.00000 0.00000 0.00000 2.59122 R30 2.03715 -0.00000 -0.00001 0.00000 -0.00001 2.03714 R31 2.78425 -0.00002 -0.00003 -0.00002 -0.00005 2.78420 R32 2.69889 0.00005 0.00007 0.00002 0.00009 2.69898 R33 2.65553 -0.00003 -0.00003 0.00002 -0.00001 2.65551 R34 2.65375 -0.00005 -0.00006 -0.00001 -0.00007 2.65369 R35 2.61856 -0.00001 0.00000 -0.00002 -0.00002 2.61854 R36 2.04571 0.00001 0.00003 0.00000 0.00003 2.04574 R37 2.65359 -0.00003 -0.00007 0.00001 -0.00006 2.65353 R38 2.04584 0.00001 0.00000 0.00002 0.00002 2.04586 R39 2.65062 -0.00003 -0.00004 -0.00001 -0.00005 2.65057 R40 2.62167 -0.00000 0.00000 -0.00001 -0.00000 2.62167 R41 2.04616 0.00001 -0.00000 0.00002 0.00001 2.04617 R42 2.04373 -0.00000 -0.00001 -0.00001 -0.00002 2.04371 R43 2.64337 -0.00000 0.00003 -0.00002 0.00001 2.64339 R44 2.63813 0.00005 0.00001 0.00008 0.00009 2.63822 R45 2.61563 -0.00001 -0.00004 -0.00001 -0.00005 2.61559 R46 2.04142 -0.00001 -0.00001 -0.00002 -0.00003 2.04139 R47 2.61564 -0.00006 -0.00000 -0.00009 -0.00010 2.61554 R48 2.63084 0.00006 0.00001 0.00008 0.00010 2.63094 R49 2.04501 -0.00002 -0.00002 -0.00002 -0.00004 2.04497 R50 2.61643 -0.00003 0.00003 -0.00006 -0.00003 2.61639 R51 2.04550 0.00001 0.00001 0.00000 0.00002 2.04552 A1 1.55960 0.00001 -0.00005 0.00002 -0.00003 1.55957 A2 1.87262 -0.00003 -0.00011 -0.00007 -0.00019 1.87243 A3 1.90614 -0.00003 0.00001 -0.00003 -0.00002 1.90613 A4 2.11788 0.00002 -0.00023 0.00007 -0.00015 2.11773 A5 2.25912 0.00001 0.00022 -0.00005 0.00018 2.25930 A6 1.79543 0.00003 -0.00004 0.00005 0.00001 1.79544 A7 1.79318 0.00004 -0.00004 0.00005 0.00001 1.79319 A8 1.96679 0.00001 0.00009 -0.00003 0.00006 1.96685 A9 2.00203 -0.00004 0.00005 -0.00007 -0.00002 2.00201 A10 2.12611 0.00002 0.00004 -0.00002 0.00002 2.12613 A11 2.15503 0.00002 -0.00009 0.00008 -0.00001 2.15502 A12 1.92799 -0.00000 0.00002 -0.00001 0.00001 1.92800 A13 2.14996 0.00005 0.00007 0.00022 0.00029 2.15025 A14 2.20518 -0.00005 -0.00009 -0.00021 -0.00030 2.20488 A15 1.98788 0.00000 -0.00008 -0.00002 -0.00010 1.98778 A16 1.88991 -0.00000 0.00010 0.00005 0.00015 1.89006 A17 1.85653 -0.00001 -0.00027 -0.00001 -0.00028 1.85625 A18 1.92780 0.00000 0.00008 0.00009 0.00017 1.92797 A19 1.90798 0.00000 0.00007 -0.00008 -0.00000 1.90798 A20 1.89028 0.00000 0.00008 -0.00003 0.00005 1.89033 A21 1.91433 -0.00001 0.00000 -0.00015 -0.00015 1.91418 A22 1.92395 0.00002 -0.00003 0.00017 0.00013 1.92408 A23 1.86755 -0.00001 -0.00003 -0.00006 -0.00009 1.86747 A24 1.89976 -0.00001 -0.00010 0.00003 -0.00008 1.89969 A25 1.92491 0.00003 0.00011 0.00006 0.00017 1.92508 A26 1.93330 -0.00002 0.00005 -0.00005 0.00001 1.93331 A27 1.96028 0.00002 0.00008 0.00010 0.00019 1.96047 A28 1.93447 0.00005 0.00011 0.00013 0.00024 1.93472 A29 1.87898 -0.00004 -0.00020 -0.00007 -0.00027 1.87871 A30 1.91372 -0.00006 -0.00007 -0.00020 -0.00027 1.91345 A31 1.89206 0.00002 0.00010 0.00003 0.00014 1.89219 A32 1.88188 0.00001 -0.00003 0.00000 -0.00003 1.88185 A33 1.93651 -0.00004 -0.00012 -0.00011 -0.00023 1.93627 A34 1.91759 0.00002 0.00013 0.00004 0.00017 1.91776 A35 1.93306 0.00002 0.00002 0.00011 0.00014 1.93320 A36 1.89230 0.00000 0.00000 -0.00002 -0.00002 1.89229 A37 1.89674 -0.00000 -0.00003 -0.00005 -0.00008 1.89666 A38 1.88642 -0.00001 -0.00001 0.00003 0.00002 1.88644 A39 1.97975 -0.00000 -0.00003 0.00003 0.00000 1.97975 A40 2.13676 0.00003 -0.00033 0.00018 -0.00015 2.13661 A41 2.16640 -0.00003 0.00037 -0.00022 0.00015 2.16655 A42 1.93144 -0.00000 0.00009 -0.00000 0.00009 1.93153 A43 2.09950 -0.00001 -0.00005 -0.00004 -0.00009 2.09941 A44 2.25213 0.00001 -0.00003 0.00004 0.00001 2.25213 A45 1.98715 -0.00002 -0.00009 -0.00003 -0.00012 1.98704 A46 2.09011 0.00000 -0.00000 0.00006 0.00005 2.09016 A47 2.20582 0.00001 0.00010 -0.00003 0.00007 2.20589 A48 2.11562 -0.00001 0.00004 -0.00007 -0.00003 2.11559 A49 2.09818 0.00003 0.00005 0.00008 0.00013 2.09830 A50 2.06938 -0.00002 -0.00008 -0.00002 -0.00010 2.06928 A51 2.11153 0.00001 0.00002 0.00001 0.00003 2.11156 A52 2.10047 0.00001 0.00006 0.00003 0.00009 2.10056 A53 2.07113 -0.00001 -0.00008 -0.00004 -0.00012 2.07101 A54 2.09210 0.00002 0.00008 0.00001 0.00009 2.09218 A55 2.09683 0.00000 0.00002 -0.00000 0.00002 2.09685 A56 2.09424 -0.00003 -0.00010 -0.00000 -0.00010 2.09414 A57 2.09593 0.00002 0.00005 0.00001 0.00006 2.09598 A58 2.09723 0.00003 0.00007 0.00002 0.00009 2.09732 A59 2.09003 -0.00004 -0.00012 -0.00003 -0.00015 2.08988 A60 2.09214 0.00003 0.00007 0.00002 0.00009 2.09223 A61 2.09399 -0.00002 -0.00006 0.00000 -0.00006 2.09393 A62 2.09705 -0.00001 -0.00001 -0.00003 -0.00003 2.09702 A63 2.11117 -0.00000 0.00004 -0.00000 0.00004 2.11121 A64 2.08543 0.00001 0.00001 0.00008 0.00009 2.08552 A65 2.08656 -0.00001 -0.00005 -0.00008 -0.00013 2.08644 A66 2.10079 0.00000 -0.00001 -0.00000 -0.00002 2.10077 A67 2.14921 -0.00002 0.00000 -0.00002 -0.00002 2.14919 A68 2.03315 0.00001 0.00001 0.00003 0.00004 2.03318 A69 2.09306 -0.00004 -0.00003 -0.00010 -0.00013 2.09293 A70 2.09090 0.00000 0.00002 -0.00001 0.00002 2.09092 A71 2.09922 0.00003 0.00000 0.00010 0.00011 2.09933 A72 2.06430 -0.00002 -0.00001 -0.00007 -0.00007 2.06423 A73 2.07156 -0.00004 -0.00005 -0.00007 -0.00012 2.07144 A74 2.14733 0.00006 0.00006 0.00014 0.00019 2.14752 A75 2.05507 -0.00002 -0.00004 -0.00006 -0.00010 2.05496 A76 2.10814 0.00001 0.00004 0.00005 0.00009 2.10823 A77 2.11998 0.00001 -0.00001 0.00001 0.00001 2.11999 A78 2.08072 -0.00000 0.00002 -0.00001 0.00001 2.08073 A79 2.11663 0.00001 0.00001 0.00003 0.00004 2.11667 A80 2.08584 -0.00001 -0.00003 -0.00002 -0.00005 2.08578 A81 2.08233 -0.00002 0.00000 -0.00006 -0.00005 2.08227 A82 2.04381 0.00002 0.00002 0.00005 0.00007 2.04388 A83 2.15705 -0.00001 -0.00002 0.00000 -0.00002 2.15703 A84 3.14128 0.00001 -0.00026 0.00026 -0.00000 3.14127 A85 3.14235 -0.00002 -0.00031 0.00004 -0.00027 3.14209 D1 -0.00098 -0.00000 -0.00015 0.00006 -0.00008 -0.00107 D2 3.11648 -0.00000 -0.00008 -0.00027 -0.00035 3.11614 D3 0.00587 0.00000 0.00008 0.00003 0.00011 0.00598 D4 -3.12100 0.00000 -0.00022 0.00014 -0.00007 -3.12107 D5 1.32441 -0.00001 -0.00161 0.00078 -0.00083 1.32357 D6 -0.76714 0.00000 -0.00147 0.00074 -0.00073 -0.76787 D7 -2.87072 0.00002 -0.00150 0.00074 -0.00076 -2.87148 D8 -0.00418 -0.00000 0.00017 -0.00011 0.00006 -0.00413 D9 -3.13686 -0.00000 -0.00079 0.00013 -0.00067 -3.13753 D10 0.00413 0.00000 -0.00018 0.00011 -0.00007 0.00406 D11 -3.12643 -0.00000 0.00003 -0.00001 0.00002 -3.12640 D12 3.13587 0.00000 0.00088 -0.00016 0.00073 3.13659 D13 0.00530 -0.00000 0.00109 -0.00027 0.00082 0.00612 D14 -1.60597 -0.00001 -0.00137 -0.00085 -0.00222 -1.60819 D15 2.52530 -0.00002 -0.00150 -0.00098 -0.00248 2.52282 D16 0.49688 -0.00001 -0.00151 -0.00096 -0.00247 0.49441 D17 1.54652 -0.00001 -0.00255 -0.00055 -0.00310 1.54342 D18 -0.60539 -0.00002 -0.00268 -0.00068 -0.00336 -0.60876 D19 -2.63381 -0.00002 -0.00269 -0.00067 -0.00335 -2.63717 D20 0.00302 0.00000 -0.00011 0.00009 -0.00003 0.00300 D21 3.13746 -0.00000 -0.00014 0.00010 -0.00005 3.13742 D22 -0.00066 -0.00000 0.00001 -0.00003 -0.00001 -0.00067 D23 -3.13496 0.00000 0.00004 -0.00004 0.00001 -3.13496 D24 -0.00212 -0.00000 0.00010 -0.00005 0.00005 -0.00207 D25 3.12801 0.00000 -0.00011 0.00007 -0.00004 3.12797 D26 -0.00421 -0.00000 0.00017 -0.00013 0.00004 -0.00417 D27 -3.12120 0.00000 0.00011 0.00020 0.00031 -3.12090 D28 0.00898 0.00000 -0.00010 0.00015 0.00005 0.00903 D29 3.13666 0.00001 0.00030 0.00002 0.00032 3.13698 D30 0.96237 -0.00001 -0.00149 -0.00024 -0.00173 0.96064 D31 3.06864 0.00000 -0.00160 -0.00011 -0.00170 3.06693 D32 -1.09021 -0.00001 -0.00153 -0.00011 -0.00164 -1.09185 D33 3.09354 -0.00001 -0.00135 -0.00013 -0.00148 3.09206 D34 -1.08338 0.00000 -0.00145 0.00000 -0.00145 -1.08483 D35 1.04096 -0.00001 -0.00138 0.00000 -0.00138 1.03957 D36 -1.11138 -0.00000 -0.00115 -0.00016 -0.00131 -1.11269 D37 0.99489 0.00001 -0.00126 -0.00003 -0.00128 0.99360 D38 3.11923 0.00000 -0.00119 -0.00003 -0.00122 3.11801 D39 -1.09318 0.00002 -0.00011 -0.00004 -0.00015 -1.09332 D40 1.05415 -0.00001 -0.00006 -0.00013 -0.00019 1.05397 D41 3.10843 0.00000 -0.00016 -0.00009 -0.00025 3.10818 D42 3.08967 0.00003 -0.00002 0.00002 -0.00000 3.08967 D43 -1.04618 -0.00000 0.00002 -0.00007 -0.00004 -1.04623 D44 1.00809 0.00001 -0.00007 -0.00003 -0.00010 1.00799 D45 0.97044 0.00001 -0.00012 -0.00004 -0.00017 0.97027 D46 3.11777 -0.00002 -0.00008 -0.00013 -0.00021 3.11756 D47 -1.11114 -0.00001 -0.00017 -0.00010 -0.00027 -1.11141 D48 -0.01704 0.00001 -0.00021 0.00025 0.00004 -0.01701 D49 3.13439 0.00000 -0.00019 0.00018 -0.00001 3.13437 D50 2.06419 -0.00000 -0.00017 0.00007 -0.00010 2.06410 D51 -1.06756 -0.00000 -0.00014 -0.00000 -0.00015 -1.06771 D52 -2.11465 -0.00001 -0.00019 0.00012 -0.00007 -2.11472 D53 1.03678 -0.00001 -0.00017 0.00004 -0.00012 1.03666 D54 1.03486 0.00001 -0.00038 -0.00013 -0.00051 1.03435 D55 3.12716 0.00001 -0.00036 -0.00020 -0.00057 3.12659 D56 -1.07322 0.00003 -0.00027 -0.00007 -0.00034 -1.07356 D57 -1.12409 -0.00002 -0.00053 -0.00023 -0.00076 -1.12485 D58 0.96821 -0.00002 -0.00051 -0.00030 -0.00081 0.96740 D59 3.05101 -0.00001 -0.00042 -0.00016 -0.00058 3.05043 D60 3.10877 -0.00001 -0.00051 -0.00014 -0.00064 3.10813 D61 -1.08212 -0.00001 -0.00049 -0.00021 -0.00070 -1.08281 D62 1.00069 0.00001 -0.00040 -0.00007 -0.00047 1.00022 D63 2.32246 -0.00001 0.00220 -0.00036 0.00184 2.32430 D64 -0.84587 -0.00001 0.00227 -0.00073 0.00154 -0.84433 D65 -1.78671 0.00001 0.00233 -0.00028 0.00205 -1.78466 D66 1.32814 0.00001 0.00240 -0.00065 0.00176 1.32990 D67 0.26996 0.00001 0.00240 -0.00035 0.00204 0.27200 D68 -2.89837 0.00000 0.00247 -0.00072 0.00175 -2.89662 D69 -0.00952 -0.00000 -0.00001 -0.00010 -0.00011 -0.00964 D70 -3.13611 -0.00001 -0.00045 0.00004 -0.00040 -3.13651 D71 3.11570 -0.00000 0.00032 -0.00024 0.00009 3.11579 D72 -0.01088 -0.00001 -0.00011 -0.00009 -0.00020 -0.01109 D73 2.93925 0.00001 0.00149 0.00029 0.00179 2.94103 D74 -0.20574 0.00001 0.00162 0.00025 0.00187 -0.20387 D75 -0.21816 0.00001 0.00195 0.00014 0.00209 -0.21606 D76 2.92004 0.00001 0.00208 0.00009 0.00217 2.92222 D77 3.13157 0.00000 0.00025 0.00004 0.00029 3.13186 D78 -0.02144 0.00000 0.00020 0.00004 0.00024 -0.02120 D79 -0.00668 0.00000 0.00012 0.00009 0.00021 -0.00647 D80 3.12349 -0.00000 0.00007 0.00009 0.00015 3.12365 D81 -3.13312 -0.00000 -0.00022 -0.00006 -0.00028 -3.13340 D82 0.00119 -0.00000 -0.00017 -0.00011 -0.00029 0.00090 D83 0.00516 -0.00000 -0.00009 -0.00011 -0.00020 0.00496 D84 3.13948 -0.00000 -0.00005 -0.00016 -0.00021 3.13927 D85 0.00401 -0.00000 -0.00008 -0.00001 -0.00010 0.00391 D86 3.13909 -0.00000 -0.00006 0.00002 -0.00004 3.13905 D87 -3.12636 0.00000 -0.00003 -0.00001 -0.00004 -3.12640 D88 0.00873 0.00000 -0.00001 0.00002 0.00001 0.00874 D89 3.14011 0.00000 0.00004 -0.00002 0.00002 3.14014 D90 0.00029 0.00000 0.00001 -0.00004 -0.00003 0.00026 D91 0.00502 0.00000 0.00002 -0.00005 -0.00003 0.00499 D92 -3.13480 -0.00000 -0.00001 -0.00007 -0.00008 -3.13489 D93 3.14158 -0.00000 -0.00001 0.00000 -0.00001 3.14157 D94 0.00236 -0.00000 -0.00005 -0.00001 -0.00006 0.00230 D95 -0.00178 -0.00000 0.00001 0.00002 0.00004 -0.00174 D96 -3.14101 -0.00000 -0.00002 0.00001 -0.00001 -3.14101 D97 -0.00100 0.00000 0.00003 0.00005 0.00008 -0.00092 D98 -3.13531 0.00000 -0.00002 0.00011 0.00008 -3.13523 D99 3.13822 0.00000 0.00006 0.00007 0.00013 3.13834 D100 0.00391 0.00000 0.00001 0.00012 0.00013 0.00404 D101 -3.13304 -0.00000 0.00006 -0.00017 -0.00010 -3.13314 D102 0.01140 -0.00001 -0.00001 -0.00020 -0.00021 0.01119 D103 -0.00065 -0.00000 0.00004 -0.00010 -0.00005 -0.00070 D104 -3.13940 -0.00000 -0.00003 -0.00013 -0.00016 -3.13956 D105 -0.00653 0.00000 -0.00004 0.00008 0.00004 -0.00649 D106 3.13441 0.00000 -0.00009 0.00021 0.00012 3.13453 D107 -3.13863 -0.00000 -0.00002 0.00001 -0.00001 -3.13865 D108 0.00230 0.00000 -0.00007 0.00014 0.00007 0.00237 D109 3.14059 0.00000 -0.00002 0.00004 0.00002 3.14061 D110 -0.00121 0.00000 0.00003 -0.00002 0.00001 -0.00120 D111 -0.00386 0.00000 0.00006 0.00007 0.00013 -0.00373 D112 3.13752 0.00000 0.00011 0.00001 0.00012 3.13764 D113 -3.14033 -0.00000 -0.00003 0.00004 0.00001 -3.14032 D114 0.00111 0.00000 0.00002 -0.00002 0.00001 0.00112 D115 0.00147 -0.00000 -0.00008 0.00011 0.00002 0.00150 D116 -3.14027 0.00000 -0.00003 0.00004 0.00002 -3.14025 D117 0.00014 0.00000 0.00005 -0.00006 -0.00001 0.00013 D118 -3.14105 0.00000 0.00006 -0.00002 0.00005 -3.14101 D119 -3.14130 -0.00000 -0.00001 0.00000 -0.00000 -3.14131 D120 0.00069 0.00000 0.00001 0.00005 0.00005 0.00074 D121 3.13888 0.00000 -0.00002 0.00007 0.00004 3.13892 D122 -0.00208 -0.00000 0.00002 -0.00006 -0.00004 -0.00211 D123 -0.00311 -0.00000 -0.00004 0.00002 -0.00002 -0.00313 D124 3.13912 -0.00000 0.00001 -0.00011 -0.00009 3.13903 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.016905 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-3.547610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935370 8.077393 6.765580 2 9 0 -1.990055 10.803104 2.726157 3 9 0 2.430166 9.271568 -0.052128 4 8 0 1.111585 8.451261 4.495622 5 7 0 1.109533 11.301611 5.050740 6 7 0 2.131761 11.111916 5.928369 7 7 0 2.616419 12.805498 4.512853 8 7 0 -0.482032 7.375802 6.522498 9 7 0 3.724041 4.028758 11.956634 10 6 0 3.007210 12.032579 5.564088 11 6 0 1.420538 12.317426 4.220063 12 6 0 -0.093672 10.481772 5.100423 13 6 0 -0.037666 9.219655 4.181587 14 6 0 -1.342605 8.366491 4.408767 15 6 0 -1.405201 7.133875 3.483731 16 6 0 -1.452977 7.925927 5.849644 17 6 0 -2.152673 7.345483 8.116394 18 6 0 -0.849909 7.041970 7.814867 19 6 0 2.953686 4.538663 11.260224 20 6 0 0.129139 6.404014 8.712187 21 6 0 -0.123842 6.268827 10.087839 22 6 0 0.795385 5.657749 10.925509 23 6 0 2.002137 5.167725 10.400747 24 6 0 2.269747 5.300432 9.030304 25 6 0 1.341165 5.912476 8.200956 26 6 0 0.090044 9.636880 2.712176 27 6 0 1.212498 9.262892 1.965900 28 6 0 1.322986 9.653217 0.642572 29 6 0 0.361764 10.411026 -0.003544 30 6 0 -0.761439 10.791708 0.725708 31 6 0 -0.871115 10.402867 2.049987 32 1 0 3.950749 12.154357 6.074371 33 1 0 0.760405 12.667532 3.442222 34 1 0 0.926328 7.980254 5.330495 35 1 0 -2.198173 9.006120 4.188806 36 1 0 -2.695483 7.173636 9.031778 37 1 0 -1.041437 6.652221 10.515581 38 1 0 0.587493 5.562992 11.983752 39 1 0 3.198854 4.923444 8.621568 40 1 0 1.550428 6.006647 7.144096 41 1 0 1.988583 8.668009 2.424989 42 1 0 0.484924 10.694954 -1.040494 43 1 0 -1.548465 11.384182 0.277107 44 1 0 -0.944864 11.107599 4.836245 45 1 0 -0.208317 10.168194 6.136339 46 1 0 -0.546896 6.480400 3.646306 47 1 0 -2.314943 6.564826 3.684582 48 1 0 -1.419794 7.437076 2.435765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963875 0.000000 3 F 8.757635 5.440848 0.000000 4 O 4.655140 4.275786 4.805579 0.000000 5 N 5.449541 3.906359 5.648398 2.903903 0.000000 6 N 5.965322 5.228660 6.264365 3.189453 1.360575 7 N 7.632307 5.331179 5.776020 4.606973 2.195838 8 N 2.563237 5.332235 7.436433 2.793645 4.484543 9 N 9.364093 12.796263 13.167063 9.058154 10.364430 10 C 7.238877 5.876914 6.284747 4.190568 2.097384 11 C 6.590255 4.019586 5.343053 3.888266 1.348565 12 C 4.077871 3.055594 5.863713 2.437500 1.456814 13 C 4.047032 2.904722 4.900738 1.417683 2.531014 14 C 2.859203 3.031081 5.912068 2.457189 3.878149 15 C 3.741949 3.791994 5.637559 3.015566 5.113651 16 C 1.749105 4.280511 7.191694 2.947258 4.312766 17 C 1.724240 6.405953 9.562268 4.998812 5.974209 18 C 2.553870 6.429699 8.810199 4.104990 5.442826 19 C 8.210080 11.683924 12.273703 8.028798 9.364617 20 C 3.997586 7.724994 9.504253 4.789138 6.193046 21 C 4.713067 8.845155 10.879262 6.128800 7.226513 22 C 6.089189 10.072871 11.672220 7.017631 8.152593 23 C 6.786721 10.324457 11.237764 6.815071 8.188032 24 C 6.319314 9.389759 9.913942 5.642021 7.293639 25 C 5.003591 8.061557 8.976794 4.497515 6.246622 26 C 5.292940 2.384761 3.640192 2.372745 3.046238 27 C 6.453460 3.634087 2.356953 2.658650 3.699083 28 C 7.622863 4.079192 1.361658 4.041705 4.711125 29 C 7.882764 3.624368 2.361993 4.964414 5.186336 30 C 6.969471 2.347642 3.619696 4.816447 4.739877 31 C 5.648521 1.367268 4.073964 3.704186 3.706106 32 H 8.032312 6.951947 6.939498 4.926076 3.138073 33 H 6.765562 3.399099 5.150841 4.360037 2.138916 34 H 4.120876 4.822483 5.735996 0.976309 3.338148 35 H 2.836504 2.326329 6.283113 3.369942 4.117418 36 H 2.451525 7.309687 10.639124 6.058284 6.882368 37 H 4.436283 8.877209 11.427576 6.641684 7.490527 38 H 6.779535 10.945574 12.728370 8.042939 9.015039 39 H 7.142884 9.810762 9.732938 5.815980 7.602440 40 H 4.955164 7.420189 7.951056 3.630859 5.710794 41 H 6.590514 4.525361 2.587545 2.259121 3.821408 42 H 8.915427 4.508313 2.605160 6.006284 6.153154 43 H 7.413410 2.555485 4.516751 5.785652 5.464371 44 H 4.106896 2.374366 6.217558 3.376558 2.074656 45 H 3.493452 3.899621 6.786948 2.716975 2.049363 46 H 4.240879 4.649209 5.507444 2.712229 5.287746 47 H 3.487884 4.357422 6.618573 3.994686 6.002545 48 H 4.631876 3.426320 4.937324 3.417523 5.307563 6 7 8 9 10 6 N 0.000000 7 N 2.259823 0.000000 8 N 4.598201 6.566633 0.000000 9 N 9.436443 11.561482 7.643533 0.000000 10 C 1.321641 1.362063 5.897367 10.268381 0.000000 11 C 2.208484 1.324414 5.774134 11.569903 2.098825 12 C 2.456650 3.617946 3.438048 10.159919 3.497922 13 C 3.367241 4.473497 3.012825 10.077063 4.369797 14 C 4.681641 5.948907 2.487952 10.072593 5.804814 15 C 5.857573 7.028501 3.185102 10.379834 6.913361 16 C 4.796569 6.492859 1.303113 8.904200 6.069548 17 C 6.109815 8.095771 2.309213 7.764270 7.423445 18 C 5.386436 7.492461 1.384556 6.866928 6.696981 19 C 8.503640 10.676203 6.503812 1.156908 9.413162 20 C 5.824472 8.049843 2.472376 5.393662 7.062193 21 C 6.770852 9.017625 3.750380 4.828717 7.967977 22 C 7.516997 9.773875 4.895918 3.506260 8.618322 23 C 7.439918 9.663344 5.107594 2.585147 8.457522 24 C 6.588959 8.766616 4.262457 3.506499 7.607911 25 C 5.729212 7.920993 2.877950 4.830280 6.869094 26 C 4.085123 4.434540 4.467471 11.406883 4.731029 27 C 4.468232 4.583451 5.214895 11.555033 4.882531 28 C 5.542704 5.156444 6.558829 12.861089 5.720078 29 C 6.229905 5.587021 7.246640 13.967251 6.373879 30 C 5.961612 5.459646 6.734185 13.856072 6.257187 31 C 4.955992 4.899106 5.414596 12.644618 5.481448 32 H 2.101599 2.154706 6.533373 10.033832 1.079576 33 H 3.237512 2.147108 6.247732 12.486263 3.154934 34 H 3.408493 5.177636 1.941575 8.206537 4.561356 35 H 5.119451 6.141708 3.324033 10.962934 6.176315 36 H 6.960135 8.964087 3.352122 7.723686 8.255599 37 H 7.141469 9.342134 4.096489 5.627519 8.358055 38 H 8.357212 10.601168 5.852817 3.491782 9.429883 39 H 6.832949 8.907724 4.895823 3.492699 7.741106 40 H 5.280124 7.367778 2.528214 5.638897 6.397695 41 H 4.273974 4.676770 4.956139 10.741821 4.712948 42 H 7.172934 6.311682 8.315685 14.961798 7.195253 43 H 6.749441 6.108023 7.497286 14.775417 7.009049 44 H 3.264716 3.958558 4.121161 11.072877 4.123619 45 H 2.531763 4.191684 2.832223 9.329091 3.760721 46 H 5.816696 7.124909 3.013043 9.659866 6.865585 47 H 6.744166 7.996896 3.474336 10.551200 7.858382 48 H 6.190014 7.030311 4.193392 11.345599 7.106576 11 12 13 14 15 11 C 0.000000 12 C 2.537221 0.000000 13 C 3.424036 1.562158 0.000000 14 C 4.824982 2.551987 1.575552 0.000000 15 C 5.949469 3.942362 2.589910 1.542386 0.000000 16 C 5.495260 2.990216 2.541506 1.510763 2.495431 17 C 7.257372 4.813718 4.844428 3.930033 4.697346 18 C 6.775542 4.446610 4.313093 3.687630 4.367555 19 C 10.602997 9.085708 8.998165 8.947225 9.284873 20 C 7.537594 5.451844 5.336853 4.953461 5.497605 21 C 8.567464 6.528716 6.602925 6.175551 6.782657 22 C 9.471279 7.615330 7.672134 7.374023 7.899468 23 C 9.468755 7.792622 7.697849 7.571210 7.957437 24 C 8.549723 6.919249 6.647896 6.618792 6.901538 25 C 7.541697 5.705308 5.384602 5.254095 5.593439 26 C 3.351009 2.539944 1.532826 2.558280 3.015972 27 C 3.801934 3.607906 2.544416 3.646874 3.699848 28 C 4.461610 4.750353 3.816278 4.790121 4.675711 29 C 4.753337 5.124734 4.369695 5.153008 5.101271 30 C 4.393103 4.436226 3.865009 4.447961 4.626107 31 C 3.691400 3.148936 2.576499 3.151662 3.609318 32 H 3.141181 4.483688 5.301185 6.718762 7.784784 33 H 1.078604 2.873434 3.615444 4.884242 5.942469 34 H 4.504260 2.711259 1.945607 2.479278 3.092397 35 H 4.905180 2.727181 2.171046 1.090645 2.152032 36 H 8.157990 5.759231 5.896994 4.962400 5.696248 37 H 8.819831 6.699826 6.907876 6.350008 7.057708 38 H 10.324302 8.487556 8.639200 8.304533 8.870674 39 H 8.786730 7.357596 6.974663 7.087109 7.244356 40 H 6.956491 5.187140 4.649938 4.628232 4.837836 41 H 4.106484 3.844928 2.737817 3.888844 3.871985 42 H 5.584018 6.171797 5.451582 6.201295 6.059907 43 H 5.023229 5.118119 4.713031 5.120494 5.326169 44 H 2.727359 1.089026 2.194520 2.802608 4.222759 45 H 3.308244 1.088392 2.179427 2.741760 4.204278 46 H 6.186345 4.281454 2.837139 2.184453 1.090938 47 H 6.879895 4.720287 3.532862 2.171608 1.091690 48 H 5.921910 4.257837 2.852326 2.182317 1.091044 16 17 18 19 20 16 C 0.000000 17 C 2.442262 0.000000 18 C 2.237671 1.371216 0.000000 19 C 7.756714 6.620938 5.710024 0.000000 20 C 3.607418 2.539292 1.473333 4.236755 0.000000 21 C 4.740767 3.026870 2.508252 3.720099 1.405237 22 C 5.997014 4.408018 3.781423 2.454109 2.428907 23 C 6.344921 5.217600 4.281791 1.428239 2.808516 24 C 5.555942 4.957345 3.773923 2.453693 2.429257 25 C 4.170118 3.777244 2.495121 3.721116 1.404270 26 C 3.892555 6.283777 5.801252 10.356707 6.815650 27 C 4.896499 7.268385 6.587597 10.570456 7.406703 28 C 6.148423 8.559431 7.936113 11.897579 8.780734 29 C 6.612776 9.036224 8.599199 12.964381 9.595532 30 C 5.911484 8.272499 8.020257 12.801514 9.155809 31 C 4.572875 6.913123 6.673073 11.569203 7.834299 32 H 6.865157 8.034108 7.225798 9.267470 7.391159 33 H 5.759997 7.658858 7.304798 11.489567 8.209914 34 H 2.435890 4.200526 3.194918 7.149575 3.815218 35 H 2.116723 4.264473 4.338665 9.823685 5.713871 36 H 3.497962 1.078008 2.214577 6.619831 2.944987 37 H 4.854139 2.733415 2.735406 4.580680 2.164274 38 H 6.882896 5.063817 4.651140 2.677987 3.408891 39 H 6.191769 5.895789 4.640194 2.677810 3.409318 40 H 3.792056 4.055960 2.698786 4.589839 2.153340 41 H 4.911546 7.161786 6.304905 9.800220 6.936287 42 H 7.674437 10.100717 9.671788 13.975062 10.660842 43 H 6.559102 8.839150 8.727005 13.702531 9.938160 44 H 3.377602 5.135338 5.040887 9.980838 6.188710 45 H 2.580530 3.958388 3.605880 8.242819 4.573611 46 H 2.786615 4.827895 4.217116 8.602102 5.111361 47 H 2.698717 4.502967 4.408315 9.447441 5.592514 48 H 3.448862 5.728442 5.423616 10.266412 6.546747 21 22 23 24 25 21 C 0.000000 22 C 1.385672 0.000000 23 C 2.414565 1.404190 0.000000 24 C 2.790240 2.427595 1.402619 0.000000 25 C 2.415276 2.790332 2.414667 1.387328 0.000000 26 C 8.111099 9.153679 9.096349 7.967097 6.750052 27 C 8.758774 9.666729 9.409600 8.168517 7.079391 28 C 10.137084 11.044497 10.761174 9.497218 8.433424 29 C 10.919232 11.925849 11.765725 10.553150 9.407976 30 C 10.416932 11.524634 11.527051 10.407138 9.170997 31 C 9.069496 10.201385 10.266327 9.199167 7.930461 32 H 8.206685 8.700333 8.445570 7.651118 7.091782 33 H 9.267661 10.253676 10.305827 9.369041 8.283334 34 H 5.163736 6.059321 5.897045 4.761808 3.561931 35 H 6.825995 8.096675 8.424019 7.558739 6.180203 36 H 2.923573 4.250916 5.288231 5.306826 4.309910 37 H 1.082559 2.128598 3.388253 3.872637 3.403161 38 H 2.144455 1.082624 2.159481 3.409071 3.872945 39 H 3.873024 3.409400 2.158073 1.082786 2.146184 40 H 3.396696 3.871809 3.393170 2.138677 1.081487 41 H 8.302872 9.096386 8.710045 7.419557 6.432256 42 H 11.991705 12.986726 12.796648 11.563193 10.440769 43 H 11.155576 12.315606 12.399162 11.322951 10.053702 44 H 7.187978 8.355147 8.656246 7.851563 6.598221 45 H 5.552166 6.654899 6.933683 6.181499 4.977416 46 H 6.458876 7.447501 7.337789 6.189769 4.963079 47 H 6.774234 7.932715 8.105303 7.155056 5.847250 48 H 7.848474 8.952586 8.961055 7.852765 6.571510 26 27 28 29 30 26 C 0.000000 27 C 1.398820 0.000000 28 C 2.409081 1.384109 0.000000 29 C 2.836947 2.433242 1.384084 0.000000 30 C 2.450450 2.787791 2.376531 1.392233 0.000000 31 C 1.396086 2.376564 2.712355 2.395213 1.384537 32 H 5.705005 5.721724 6.531866 7.270561 7.257391 33 H 3.188605 3.738380 4.152184 4.138120 3.635130 34 H 3.209263 3.612139 4.993271 5.888917 5.653042 35 H 2.795395 4.079206 5.039154 5.109094 4.152779 36 H 7.332401 8.340500 9.626795 10.072959 9.264004 37 H 8.430989 9.219158 10.586443 11.258312 10.632750 38 H 10.139336 10.697535 12.078628 12.932503 12.486098 39 H 8.173255 8.189893 9.463298 10.609204 10.604954 40 H 5.912126 6.126259 7.457816 8.479401 8.332901 41 H 2.150730 1.080258 2.142583 3.403295 3.867852 42 H 3.918927 3.408602 2.149483 1.082151 2.163852 43 H 3.415749 3.869730 3.372690 2.162123 1.082441 44 H 2.783113 4.036835 4.984502 5.061230 4.126735 45 H 3.477960 4.497872 5.726392 6.171071 5.474454 46 H 3.352858 3.696146 4.752436 5.440303 5.211842 47 H 4.020827 4.761960 5.659196 5.963244 5.388398 48 H 2.682378 3.237799 3.955965 4.238933 3.822471 31 32 33 34 35 31 C 0.000000 32 H 6.520257 0.000000 33 H 3.119116 4.167715 0.000000 34 H 4.456633 5.208033 5.056053 0.000000 35 H 2.878633 7.160726 4.766184 3.481144 0.000000 36 H 7.905799 8.816249 8.565582 5.240959 5.201893 37 H 9.260812 8.655621 9.458489 5.702710 6.848866 38 H 11.145923 9.469867 11.111351 7.086875 8.965280 39 H 9.474935 7.703225 9.630294 5.033849 8.089841 40 H 7.151263 6.685821 7.661292 2.752050 5.637606 41 H 3.365744 5.415045 4.305737 3.169125 4.555689 42 H 3.387511 8.047553 4.905273 6.939303 6.115289 43 H 2.136560 8.027627 4.122599 6.576325 4.623710 44 H 2.874947 5.157101 2.699006 3.677762 2.531042 45 H 4.146401 4.609394 3.800445 2.593045 3.017089 46 H 4.247246 7.636629 6.327028 2.693779 3.065988 47 H 4.414419 8.729997 6.838093 3.901064 2.495555 48 H 3.040689 8.020906 5.755336 3.765474 2.478090 36 37 38 39 40 36 H 0.000000 37 H 2.282414 0.000000 38 H 4.699601 2.448542 0.000000 39 H 6.322566 4.955403 4.304940 0.000000 40 H 4.790926 4.301330 4.954427 2.464459 0.000000 41 H 8.235490 8.871421 10.147617 7.340581 5.435513 42 H 11.133972 12.337599 13.999234 11.577184 9.492262 43 H 9.782056 11.290478 13.247419 11.571872 9.256164 44 H 6.011924 7.219043 9.174838 8.351219 6.129631 45 H 4.851488 5.677492 7.485548 6.729976 4.628956 46 H 5.839547 6.889196 8.464128 6.419345 4.105818 47 H 5.395180 6.949245 8.848956 7.580892 5.217365 48 H 6.723405 8.126659 9.935062 8.118770 5.747759 41 42 43 44 45 41 H 0.000000 42 H 4.287082 0.000000 43 H 4.949920 2.519084 0.000000 44 H 4.513411 6.062230 4.607231 0.000000 45 H 4.566295 7.229454 6.132310 1.765001 0.000000 46 H 3.564534 6.386957 6.033384 4.794299 4.462591 47 H 4.952806 6.871939 5.951854 4.882646 4.840789 48 H 3.623858 5.130896 4.500668 4.411418 4.756147 46 47 48 46 H 0.000000 47 H 1.770475 0.000000 48 H 1.772735 1.766821 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): 0.2257002 0.0705547 0.0648286 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 3100.6958269958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= 0.000017 -0.000831 0.001044 Rot= 1.000000 0.000031 -0.000016 -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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2434 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2763 2616. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705773 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041433 -0.000005988 -0.000014767 2 9 0.000009552 -0.000000535 0.000002466 3 9 0.000039374 -0.000013421 -0.000030598 4 8 0.000016918 0.000014010 -0.000000691 5 7 -0.000026527 -0.000008012 -0.000021288 6 7 -0.000008908 0.000003693 0.000002176 7 7 0.000021093 -0.000031490 0.000050228 8 7 0.000021306 -0.000014967 -0.000006910 9 7 -0.000029885 0.000021784 -0.000035625 10 6 0.000044002 0.000056233 -0.000034409 11 6 -0.000053259 -0.000052648 0.000007999 12 6 0.000019224 0.000015493 -0.000002420 13 6 -0.000073682 -0.000017125 0.000015205 14 6 0.000105255 0.000036577 -0.000000177 15 6 -0.000030089 -0.000005307 0.000003317 16 6 -0.000094389 0.000002223 0.000019388 17 6 0.000003416 0.000005483 0.000025244 18 6 -0.000000534 -0.000008138 0.000004620 19 6 0.000036231 -0.000036982 0.000046385 20 6 0.000010658 -0.000001651 -0.000013323 21 6 0.000010876 -0.000010733 -0.000003176 22 6 -0.000010270 0.000010186 -0.000026862 23 6 0.000010984 -0.000000713 -0.000012049 24 6 -0.000027757 0.000008652 0.000010601 25 6 -0.000014188 0.000009091 0.000005179 26 6 0.000038211 -0.000022479 -0.000011476 27 6 0.000022124 -0.000024389 0.000004864 28 6 -0.000101437 0.000041431 0.000026640 29 6 0.000058822 -0.000017818 -0.000022096 30 6 -0.000016679 -0.000001399 0.000035651 31 6 -0.000036088 0.000031412 -0.000034585 32 1 0.000005580 -0.000005078 0.000006781 33 1 0.000016642 0.000010584 -0.000013268 34 1 -0.000014201 -0.000002759 -0.000010452 35 1 -0.000003087 0.000012832 -0.000007967 36 1 -0.000005465 0.000002153 -0.000000414 37 1 0.000000824 0.000000688 0.000004485 38 1 0.000004148 -0.000004208 0.000005090 39 1 0.000005054 -0.000003200 -0.000001093 40 1 0.000003117 -0.000003365 -0.000003029 41 1 -0.000008177 0.000007641 0.000006320 42 1 -0.000001345 -0.000001580 0.000006231 43 1 -0.000006417 0.000001966 0.000003315 44 1 -0.000006662 0.000009229 0.000008988 45 1 0.000010361 -0.000009686 0.000006257 46 1 0.000007281 0.000005890 0.000004034 47 1 0.000002243 -0.000000890 0.000001026 48 1 0.000004317 -0.000002689 -0.000005815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105255 RMS 0.000025159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056814 RMS 0.000012032 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= -4.94D-07 DEPred=-3.55D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.07D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00229 0.00237 0.00375 0.00672 Eigenvalues --- 0.00814 0.00958 0.01265 0.01549 0.01588 Eigenvalues --- 0.01761 0.01822 0.01942 0.02043 0.02055 Eigenvalues --- 0.02113 0.02123 0.02144 0.02157 0.02159 Eigenvalues --- 0.02160 0.02188 0.02194 0.02199 0.02203 Eigenvalues --- 0.02228 0.02237 0.02256 0.02273 0.02285 Eigenvalues --- 0.02341 0.02423 0.02476 0.02512 0.02718 Eigenvalues --- 0.03575 0.04332 0.04448 0.04832 0.05065 Eigenvalues --- 0.05385 0.05455 0.05586 0.05795 0.05989 Eigenvalues --- 0.06889 0.08072 0.08588 0.09718 0.12831 Eigenvalues --- 0.15395 0.15821 0.15939 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16077 0.16126 0.16687 0.17401 Eigenvalues --- 0.18154 0.19318 0.20718 0.22031 0.22060 Eigenvalues --- 0.22414 0.22887 0.22955 0.23507 0.23795 Eigenvalues --- 0.24225 0.24307 0.24690 0.24917 0.24983 Eigenvalues --- 0.25019 0.25151 0.25255 0.25612 0.25720 Eigenvalues --- 0.26964 0.27169 0.28301 0.28692 0.29424 Eigenvalues --- 0.30269 0.32155 0.34265 0.34591 0.34729 Eigenvalues --- 0.34787 0.34815 0.35079 0.35190 0.35490 Eigenvalues --- 0.35628 0.35648 0.35682 0.35699 0.35733 Eigenvalues --- 0.35783 0.35951 0.36141 0.36244 0.36911 Eigenvalues --- 0.37171 0.37696 0.41160 0.41460 0.42023 Eigenvalues --- 0.42176 0.42822 0.43828 0.45190 0.45850 Eigenvalues --- 0.46350 0.46403 0.46583 0.46746 0.47215 Eigenvalues --- 0.47805 0.48201 0.48666 0.49249 0.50454 Eigenvalues --- 0.51398 0.51739 0.53171 0.54250 0.59252 Eigenvalues --- 0.64442 0.64917 1.30859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.34981559D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27728 0.13190 -0.51117 0.08825 0.01373 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00164715 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00004 0.00005 -0.00015 -0.00010 3.30523 R2 3.25834 0.00001 -0.00003 0.00003 -0.00000 3.25834 R3 2.58376 -0.00001 -0.00004 -0.00001 -0.00005 2.58371 R4 2.57316 0.00005 0.00010 0.00011 0.00021 2.57337 R5 2.67903 -0.00001 0.00008 -0.00000 0.00007 2.67911 R6 1.84496 -0.00000 0.00005 -0.00002 0.00003 1.84499 R7 2.57111 0.00002 0.00003 0.00002 0.00005 2.57117 R8 2.54842 -0.00003 -0.00006 -0.00005 -0.00010 2.54832 R9 2.75298 -0.00002 -0.00000 -0.00002 -0.00002 2.75296 R10 2.49754 0.00003 -0.00000 0.00005 0.00005 2.49759 R11 2.57393 -0.00005 -0.00004 -0.00007 -0.00011 2.57381 R12 2.50278 0.00004 0.00003 0.00006 0.00009 2.50287 R13 2.46253 0.00002 -0.00008 0.00007 -0.00001 2.46251 R14 2.61643 0.00000 0.00005 -0.00000 0.00005 2.61648 R15 2.18624 -0.00005 -0.00004 -0.00001 -0.00005 2.18619 R16 2.04010 0.00001 0.00000 0.00001 0.00001 2.04012 R17 2.03827 0.00000 0.00001 -0.00000 0.00001 2.03827 R18 2.95205 0.00000 0.00000 -0.00001 -0.00000 2.95205 R19 2.05796 0.00001 0.00004 0.00000 0.00004 2.05800 R20 2.05676 0.00001 0.00002 0.00000 0.00002 2.05678 R21 2.97736 -0.00006 -0.00019 -0.00016 -0.00035 2.97702 R22 2.89662 0.00001 0.00000 0.00002 0.00002 2.89665 R23 2.91469 0.00001 0.00003 0.00002 0.00005 2.91474 R24 2.85493 0.00002 0.00001 0.00006 0.00006 2.85499 R25 2.06102 0.00001 0.00005 0.00000 0.00005 2.06107 R26 2.06157 0.00000 0.00002 0.00001 0.00003 2.06160 R27 2.06300 -0.00000 0.00000 -0.00001 -0.00001 2.06299 R28 2.06177 0.00000 0.00001 0.00000 0.00001 2.06178 R29 2.59122 0.00000 0.00001 0.00001 0.00002 2.59124 R30 2.03714 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78420 -0.00001 -0.00003 -0.00001 -0.00004 2.78415 R32 2.69898 0.00002 0.00005 0.00000 0.00005 2.69903 R33 2.65551 -0.00001 -0.00000 0.00000 0.00000 2.65551 R34 2.65369 -0.00002 -0.00003 -0.00003 -0.00005 2.65363 R35 2.61854 -0.00001 -0.00002 -0.00001 -0.00003 2.61851 R36 2.04574 0.00000 0.00002 -0.00001 0.00001 2.04575 R37 2.65353 -0.00001 -0.00003 0.00000 -0.00002 2.65351 R38 2.04586 0.00001 0.00002 0.00000 0.00002 2.04588 R39 2.65057 -0.00001 -0.00003 -0.00001 -0.00004 2.65052 R40 2.62167 -0.00000 -0.00001 0.00002 0.00000 2.62167 R41 2.04617 0.00001 0.00001 0.00000 0.00001 2.04618 R42 2.04371 0.00000 -0.00001 0.00001 -0.00001 2.04371 R43 2.64339 -0.00001 0.00002 -0.00003 -0.00001 2.64337 R44 2.63822 0.00003 0.00005 0.00005 0.00010 2.63832 R45 2.61559 0.00000 -0.00002 0.00001 -0.00001 2.61557 R46 2.04139 -0.00001 -0.00002 -0.00000 -0.00002 2.04137 R47 2.61554 -0.00003 -0.00004 -0.00006 -0.00010 2.61544 R48 2.63094 0.00003 0.00004 0.00005 0.00009 2.63103 R49 2.04497 -0.00001 -0.00002 -0.00001 -0.00003 2.04494 R50 2.61639 -0.00002 -0.00001 -0.00004 -0.00005 2.61635 R51 2.04552 0.00000 0.00001 0.00000 0.00001 2.04553 A1 1.55957 0.00001 -0.00003 0.00005 0.00003 1.55959 A2 1.87243 -0.00002 -0.00003 -0.00013 -0.00017 1.87227 A3 1.90613 -0.00001 0.00002 -0.00003 -0.00001 1.90611 A4 2.11773 0.00001 -0.00010 0.00005 -0.00005 2.11768 A5 2.25930 -0.00000 0.00008 -0.00002 0.00006 2.25936 A6 1.79544 0.00002 -0.00004 0.00006 0.00002 1.79546 A7 1.79319 0.00003 -0.00002 0.00006 0.00004 1.79324 A8 1.96685 0.00000 0.00003 -0.00001 0.00003 1.96688 A9 2.00201 -0.00003 0.00004 -0.00008 -0.00004 2.00198 A10 2.12613 0.00001 -0.00000 -0.00001 -0.00002 2.12611 A11 2.15502 0.00002 -0.00004 0.00009 0.00006 2.15508 A12 1.92800 -0.00001 0.00000 -0.00002 -0.00001 1.92799 A13 2.15025 0.00002 0.00015 0.00010 0.00024 2.15049 A14 2.20488 -0.00002 -0.00015 -0.00008 -0.00023 2.20465 A15 1.98778 -0.00001 -0.00007 0.00002 -0.00005 1.98772 A16 1.89006 0.00000 0.00004 0.00004 0.00008 1.89015 A17 1.85625 0.00000 -0.00012 -0.00004 -0.00015 1.85610 A18 1.92797 0.00000 0.00007 0.00005 0.00013 1.92810 A19 1.90798 0.00000 0.00005 -0.00008 -0.00004 1.90794 A20 1.89033 -0.00000 0.00003 0.00000 0.00003 1.89036 A21 1.91418 -0.00001 -0.00005 -0.00008 -0.00012 1.91406 A22 1.92408 0.00000 0.00007 -0.00002 0.00005 1.92413 A23 1.86747 -0.00000 0.00000 -0.00010 -0.00010 1.86736 A24 1.89969 0.00000 -0.00006 0.00008 0.00001 1.89970 A25 1.92508 0.00001 0.00006 0.00011 0.00017 1.92525 A26 1.93331 -0.00001 -0.00002 0.00001 -0.00001 1.93330 A27 1.96047 0.00000 0.00008 0.00001 0.00009 1.96056 A28 1.93472 0.00002 0.00015 0.00004 0.00019 1.93491 A29 1.87871 -0.00001 -0.00014 -0.00003 -0.00017 1.87854 A30 1.91345 -0.00003 -0.00012 -0.00009 -0.00021 1.91324 A31 1.89219 0.00001 0.00007 -0.00001 0.00006 1.89225 A32 1.88185 0.00000 -0.00004 0.00008 0.00003 1.88189 A33 1.93627 -0.00002 -0.00014 -0.00005 -0.00018 1.93609 A34 1.91776 0.00001 0.00010 -0.00001 0.00010 1.91786 A35 1.93320 0.00001 0.00007 0.00003 0.00010 1.93330 A36 1.89229 0.00000 -0.00001 0.00001 -0.00000 1.89229 A37 1.89666 -0.00000 -0.00004 -0.00002 -0.00006 1.89660 A38 1.88644 -0.00000 0.00001 0.00004 0.00005 1.88649 A39 1.97975 -0.00000 0.00001 -0.00001 -0.00000 1.97975 A40 2.13661 0.00004 -0.00011 0.00019 0.00008 2.13668 A41 2.16655 -0.00004 0.00011 -0.00018 -0.00008 2.16647 A42 1.93153 -0.00001 0.00005 -0.00005 0.00000 1.93153 A43 2.09941 0.00000 -0.00006 -0.00001 -0.00008 2.09933 A44 2.25213 0.00001 0.00001 0.00006 0.00008 2.25221 A45 1.98704 0.00000 -0.00006 0.00001 -0.00005 1.98698 A46 2.09016 -0.00001 0.00001 -0.00003 -0.00002 2.09015 A47 2.20589 0.00001 0.00006 0.00002 0.00007 2.20597 A48 2.11559 0.00000 -0.00001 0.00002 0.00001 2.11560 A49 2.09830 0.00000 0.00007 -0.00000 0.00006 2.09837 A50 2.06928 -0.00000 -0.00006 -0.00001 -0.00007 2.06922 A51 2.11156 0.00000 0.00002 0.00001 0.00003 2.11159 A52 2.10056 0.00000 0.00007 -0.00001 0.00006 2.10062 A53 2.07101 -0.00000 -0.00009 -0.00000 -0.00009 2.07092 A54 2.09218 0.00001 0.00005 0.00000 0.00005 2.09224 A55 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A56 2.09414 -0.00001 -0.00006 -0.00001 -0.00007 2.09407 A57 2.09598 0.00000 0.00003 0.00001 0.00004 2.09602 A58 2.09732 0.00001 0.00005 0.00002 0.00007 2.09738 A59 2.08988 -0.00001 -0.00008 -0.00002 -0.00010 2.08978 A60 2.09223 0.00001 0.00005 0.00002 0.00007 2.09230 A61 2.09393 -0.00001 -0.00003 -0.00002 -0.00004 2.09389 A62 2.09702 -0.00000 -0.00002 -0.00001 -0.00003 2.09699 A63 2.11121 -0.00000 0.00002 -0.00000 0.00002 2.11123 A64 2.08552 0.00001 0.00006 0.00001 0.00006 2.08558 A65 2.08644 -0.00000 -0.00008 -0.00000 -0.00008 2.08635 A66 2.10077 0.00000 0.00001 -0.00003 -0.00002 2.10076 A67 2.14919 -0.00000 -0.00002 0.00000 -0.00002 2.14917 A68 2.03318 0.00000 0.00001 0.00003 0.00003 2.03322 A69 2.09293 -0.00002 -0.00006 -0.00005 -0.00011 2.09282 A70 2.09092 -0.00000 0.00001 -0.00001 -0.00000 2.09092 A71 2.09933 0.00002 0.00005 0.00006 0.00011 2.09944 A72 2.06423 -0.00001 -0.00003 -0.00003 -0.00006 2.06416 A73 2.07144 -0.00002 -0.00007 -0.00003 -0.00010 2.07134 A74 2.14752 0.00002 0.00010 0.00006 0.00016 2.14768 A75 2.05496 -0.00001 -0.00005 -0.00002 -0.00008 2.05489 A76 2.10823 0.00000 0.00005 0.00001 0.00006 2.10829 A77 2.11999 0.00001 0.00000 0.00002 0.00002 2.12001 A78 2.08073 -0.00000 0.00000 -0.00000 0.00000 2.08073 A79 2.11667 0.00001 0.00002 0.00001 0.00003 2.11671 A80 2.08578 -0.00000 -0.00002 -0.00001 -0.00004 2.08575 A81 2.08227 -0.00001 -0.00004 -0.00000 -0.00004 2.08224 A82 2.04388 0.00001 0.00003 0.00002 0.00005 2.04393 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14127 0.00001 0.00000 0.00001 0.00001 3.14128 A85 3.14209 -0.00001 -0.00025 0.00015 -0.00010 3.14199 D1 -0.00107 0.00000 -0.00009 0.00010 0.00001 -0.00106 D2 3.11614 0.00000 -0.00013 0.00013 -0.00000 3.11614 D3 0.00598 -0.00000 0.00004 -0.00012 -0.00008 0.00590 D4 -3.12107 -0.00000 -0.00012 0.00001 -0.00011 -3.12118 D5 1.32357 0.00001 -0.00066 0.00097 0.00031 1.32388 D6 -0.76787 0.00000 -0.00059 0.00093 0.00034 -0.76753 D7 -2.87148 0.00001 -0.00061 0.00099 0.00038 -2.87110 D8 -0.00413 0.00000 0.00005 0.00010 0.00015 -0.00398 D9 -3.13753 0.00000 -0.00039 0.00033 -0.00006 -3.13759 D10 0.00406 -0.00000 -0.00006 -0.00009 -0.00015 0.00391 D11 -3.12640 -0.00000 0.00001 -0.00012 -0.00011 -3.12652 D12 3.13659 -0.00000 0.00042 -0.00034 0.00008 3.13667 D13 0.00612 -0.00001 0.00049 -0.00037 0.00012 0.00624 D14 -1.60819 -0.00001 -0.00108 -0.00064 -0.00172 -1.60991 D15 2.52282 -0.00001 -0.00116 -0.00075 -0.00191 2.52091 D16 0.49441 -0.00001 -0.00115 -0.00076 -0.00191 0.49250 D17 1.54342 -0.00001 -0.00162 -0.00036 -0.00198 1.54144 D18 -0.60876 -0.00001 -0.00169 -0.00048 -0.00217 -0.61092 D19 -2.63717 -0.00001 -0.00168 -0.00048 -0.00216 -2.63933 D20 0.00300 -0.00000 -0.00002 -0.00009 -0.00011 0.00289 D21 3.13742 -0.00000 -0.00006 -0.00002 -0.00009 3.13733 D22 -0.00067 -0.00000 -0.00002 0.00004 0.00002 -0.00065 D23 -3.13496 0.00000 0.00003 -0.00003 0.00000 -3.13495 D24 -0.00207 0.00000 0.00005 0.00003 0.00008 -0.00199 D25 3.12797 0.00000 -0.00002 0.00007 0.00004 3.12801 D26 -0.00417 -0.00000 0.00012 -0.00005 0.00007 -0.00411 D27 -3.12090 -0.00000 0.00016 -0.00009 0.00007 -3.12082 D28 0.00903 -0.00000 -0.00009 -0.00004 -0.00013 0.00890 D29 3.13698 0.00000 0.00016 -0.00006 0.00010 3.13708 D30 0.96064 -0.00000 -0.00057 -0.00012 -0.00069 0.95995 D31 3.06693 0.00000 -0.00055 -0.00015 -0.00070 3.06623 D32 -1.09185 0.00000 -0.00058 -0.00001 -0.00059 -1.09244 D33 3.09206 -0.00000 -0.00051 -0.00001 -0.00053 3.09153 D34 -1.08483 0.00000 -0.00049 -0.00004 -0.00053 -1.08537 D35 1.03957 0.00000 -0.00052 0.00009 -0.00043 1.03915 D36 -1.11269 0.00000 -0.00041 -0.00003 -0.00044 -1.11312 D37 0.99360 0.00000 -0.00039 -0.00005 -0.00044 0.99316 D38 3.11801 0.00000 -0.00042 0.00008 -0.00034 3.11767 D39 -1.09332 0.00001 -0.00012 0.00005 -0.00007 -1.09340 D40 1.05397 -0.00001 -0.00011 -0.00003 -0.00014 1.05382 D41 3.10818 0.00000 -0.00017 0.00007 -0.00009 3.10809 D42 3.08967 0.00001 -0.00007 0.00011 0.00004 3.08971 D43 -1.04623 -0.00000 -0.00006 0.00003 -0.00003 -1.04625 D44 1.00799 0.00001 -0.00011 0.00013 0.00002 1.00801 D45 0.97027 -0.00000 -0.00009 -0.00008 -0.00017 0.97010 D46 3.11756 -0.00001 -0.00008 -0.00016 -0.00024 3.11732 D47 -1.11141 -0.00000 -0.00013 -0.00006 -0.00019 -1.11160 D48 -0.01701 0.00000 -0.00018 0.00042 0.00024 -0.01676 D49 3.13437 0.00000 -0.00027 0.00040 0.00013 3.13450 D50 2.06410 -0.00000 -0.00020 0.00033 0.00013 2.06423 D51 -1.06771 -0.00000 -0.00029 0.00031 0.00001 -1.06770 D52 -2.11472 0.00000 -0.00025 0.00050 0.00025 -2.11447 D53 1.03666 0.00000 -0.00035 0.00048 0.00014 1.03680 D54 1.03435 0.00001 -0.00029 0.00007 -0.00022 1.03413 D55 3.12659 0.00000 -0.00031 0.00004 -0.00027 3.12632 D56 -1.07356 0.00001 -0.00019 0.00010 -0.00009 -1.07365 D57 -1.12485 -0.00001 -0.00045 0.00007 -0.00038 -1.12522 D58 0.96740 -0.00001 -0.00047 0.00004 -0.00043 0.96697 D59 3.05043 -0.00000 -0.00035 0.00011 -0.00024 3.05018 D60 3.10813 -0.00000 -0.00037 0.00004 -0.00033 3.10780 D61 -1.08281 -0.00001 -0.00039 0.00001 -0.00039 -1.08320 D62 1.00022 0.00000 -0.00027 0.00007 -0.00020 1.00002 D63 2.32430 -0.00000 0.00102 -0.00078 0.00024 2.32454 D64 -0.84433 -0.00000 0.00098 -0.00075 0.00023 -0.84409 D65 -1.78466 -0.00000 0.00115 -0.00080 0.00034 -1.78432 D66 1.32990 -0.00000 0.00110 -0.00077 0.00034 1.33023 D67 0.27200 -0.00000 0.00114 -0.00082 0.00031 0.27232 D68 -2.89662 -0.00000 0.00109 -0.00079 0.00031 -2.89631 D69 -0.00964 0.00000 0.00002 0.00011 0.00013 -0.00950 D70 -3.13651 0.00000 -0.00026 0.00014 -0.00011 -3.13663 D71 3.11579 -0.00000 0.00019 -0.00003 0.00016 3.11595 D72 -0.01109 -0.00000 -0.00008 -0.00000 -0.00008 -0.01117 D73 2.94103 0.00000 0.00156 0.00027 0.00183 2.94286 D74 -0.20387 0.00000 0.00162 0.00029 0.00191 -0.20197 D75 -0.21606 0.00000 0.00185 0.00024 0.00209 -0.21398 D76 2.92222 0.00001 0.00191 0.00026 0.00216 2.92438 D77 3.13186 0.00000 0.00020 -0.00002 0.00018 3.13204 D78 -0.02120 0.00000 0.00019 0.00002 0.00021 -0.02099 D79 -0.00647 -0.00000 0.00015 -0.00004 0.00010 -0.00637 D80 3.12365 -0.00000 0.00014 0.00000 0.00014 3.12379 D81 -3.13340 -0.00000 -0.00020 0.00002 -0.00018 -3.13358 D82 0.00090 -0.00000 -0.00017 0.00001 -0.00017 0.00074 D83 0.00496 -0.00000 -0.00014 0.00003 -0.00011 0.00486 D84 3.13927 0.00000 -0.00012 0.00003 -0.00009 3.13918 D85 0.00391 0.00000 -0.00007 0.00003 -0.00004 0.00387 D86 3.13905 0.00000 -0.00002 0.00003 0.00001 3.13905 D87 -3.12640 0.00000 -0.00006 -0.00002 -0.00007 -3.12647 D88 0.00874 0.00000 -0.00002 -0.00001 -0.00003 0.00871 D89 3.14014 0.00000 0.00003 -0.00003 -0.00000 3.14013 D90 0.00026 -0.00000 -0.00002 -0.00001 -0.00003 0.00024 D91 0.00499 0.00000 -0.00001 -0.00004 -0.00005 0.00494 D92 -3.13489 -0.00000 -0.00006 -0.00001 -0.00007 -3.13496 D93 3.14157 -0.00000 -0.00003 0.00003 -0.00000 3.14157 D94 0.00230 -0.00000 -0.00005 -0.00000 -0.00005 0.00225 D95 -0.00174 -0.00000 0.00003 -0.00000 0.00003 -0.00172 D96 -3.14101 -0.00000 0.00001 -0.00003 -0.00002 -3.14104 D97 -0.00092 0.00000 0.00006 -0.00001 0.00004 -0.00088 D98 -3.13523 0.00000 0.00003 -0.00000 0.00003 -3.13520 D99 3.13834 0.00000 0.00008 0.00001 0.00009 3.13843 D100 0.00404 0.00000 0.00005 0.00002 0.00008 0.00412 D101 -3.13314 -0.00000 -0.00008 -0.00002 -0.00010 -3.13324 D102 0.01119 -0.00000 -0.00014 -0.00006 -0.00020 0.01099 D103 -0.00070 0.00000 0.00001 -0.00000 0.00001 -0.00069 D104 -3.13956 -0.00000 -0.00005 -0.00005 -0.00010 -3.13965 D105 -0.00649 0.00000 0.00005 0.00007 0.00012 -0.00636 D106 3.13453 0.00000 0.00007 0.00003 0.00010 3.13463 D107 -3.13865 0.00000 -0.00004 0.00006 0.00001 -3.13863 D108 0.00237 -0.00000 -0.00002 0.00001 -0.00001 0.00236 D109 3.14061 -0.00000 -0.00000 -0.00002 -0.00002 3.14059 D110 -0.00120 0.00000 0.00001 0.00000 0.00001 -0.00119 D111 -0.00373 0.00000 0.00006 0.00002 0.00009 -0.00365 D112 3.13764 0.00000 0.00007 0.00005 0.00012 3.13776 D113 -3.14032 -0.00000 -0.00001 0.00001 -0.00001 -3.14033 D114 0.00112 0.00000 0.00001 0.00003 0.00004 0.00115 D115 0.00150 -0.00000 -0.00002 -0.00002 -0.00004 0.00145 D116 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D117 0.00013 0.00000 0.00002 0.00003 0.00004 0.00017 D118 -3.14101 0.00000 0.00006 0.00001 0.00007 -3.14094 D119 -3.14131 -0.00000 -0.00001 0.00001 -0.00000 -3.14131 D120 0.00074 0.00000 0.00003 -0.00001 0.00002 0.00076 D121 3.13892 -0.00000 0.00003 -0.00007 -0.00004 3.13887 D122 -0.00211 -0.00000 0.00001 -0.00003 -0.00002 -0.00213 D123 -0.00313 -0.00000 -0.00002 -0.00005 -0.00007 -0.00319 D124 3.13903 -0.00000 -0.00003 -0.00001 -0.00004 3.13899 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009054 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-1.627395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935616 8.077481 6.765667 2 9 0 -1.990108 10.803707 2.726076 3 9 0 2.429295 9.270446 -0.052570 4 8 0 1.111287 8.451528 4.495504 5 7 0 1.109977 11.301234 5.051148 6 7 0 2.130916 11.112209 5.930463 7 7 0 2.618570 12.803347 4.513146 8 7 0 -0.482265 7.376166 6.522480 9 7 0 3.724936 4.029980 11.956341 10 6 0 3.007428 12.031851 5.566064 11 6 0 1.422787 12.315509 4.219354 12 6 0 -0.093705 10.482085 5.100374 13 6 0 -0.037997 9.219967 4.181522 14 6 0 -1.342840 8.367038 4.408867 15 6 0 -1.405813 7.134351 3.483906 16 6 0 -1.453264 7.926291 5.849718 17 6 0 -2.152869 7.345467 8.116393 18 6 0 -0.850095 7.042019 7.814808 19 6 0 2.954369 4.539561 11.259969 20 6 0 0.129089 6.404142 8.712004 21 6 0 -0.124794 6.266691 10.087265 22 6 0 0.794654 5.655884 10.924865 23 6 0 2.002577 5.168345 10.400513 24 6 0 2.271027 5.303271 9.030474 25 6 0 1.342221 5.915019 8.201157 26 6 0 0.089679 9.636939 2.712022 27 6 0 1.211932 9.262477 1.965695 28 6 0 1.322225 9.652535 0.642281 29 6 0 0.361211 10.410437 -0.003917 30 6 0 -0.761839 10.791559 0.725430 31 6 0 -0.871424 10.403050 2.049787 32 1 0 3.950303 12.153841 6.077539 33 1 0 0.764163 12.664975 3.439944 34 1 0 0.925832 7.980416 5.330291 35 1 0 -2.198282 9.006910 4.188982 36 1 0 -2.695713 7.173574 9.031747 37 1 0 -1.043314 6.648051 10.514845 38 1 0 0.586034 5.559366 11.982814 39 1 0 3.201044 4.928235 8.621993 40 1 0 1.552279 6.010809 7.144602 41 1 0 1.987951 8.667582 2.424852 42 1 0 0.484309 10.694086 -1.040936 43 1 0 -1.548821 11.384103 0.276828 44 1 0 -0.944539 11.108386 4.836077 45 1 0 -0.208671 10.168487 6.136260 46 1 0 -0.547393 6.480971 3.646349 47 1 0 -2.315445 6.565247 3.685079 48 1 0 -1.420644 7.437382 2.435888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964332 0.000000 3 F 8.757499 5.440853 0.000000 4 O 4.655210 4.275778 4.805491 0.000000 5 N 5.449678 3.906920 5.649127 2.903372 0.000000 6 N 5.964637 5.229351 6.267200 3.190294 1.360603 7 N 7.632604 5.332176 5.776069 4.605491 2.195823 8 N 2.563185 5.332383 7.436179 2.793643 4.483996 9 N 9.364204 12.796207 13.166439 9.057888 10.362955 10 C 7.238499 5.877860 6.287180 4.190485 2.097441 11 C 6.590923 4.020358 5.341798 3.886340 1.348511 12 C 4.078209 3.055663 5.863994 2.437424 1.456804 13 C 4.047133 2.904702 4.900776 1.417722 2.530961 14 C 2.859246 3.031187 5.911815 2.457108 3.877930 15 C 3.741624 3.792081 5.637164 3.015639 5.113547 16 C 1.749054 4.280755 7.191524 2.947319 4.312559 17 C 1.724238 6.406359 9.562098 4.998892 5.974110 18 C 2.553875 6.430017 8.809990 4.105059 5.442483 19 C 8.210210 11.683951 12.273162 8.028600 9.363305 20 C 3.997587 7.725186 9.503915 4.789089 6.192376 21 C 4.713035 8.845960 10.879438 6.129372 7.227293 22 C 6.089169 10.073486 11.672240 7.018017 8.152912 23 C 6.786820 10.324525 11.237271 6.814897 8.186866 24 C 6.319393 9.389223 9.912881 5.641141 7.290998 25 C 5.003675 8.061030 8.975780 4.496562 6.244022 26 C 5.293049 2.384756 3.640204 2.372697 3.046702 27 C 6.453379 3.634093 2.356996 2.658515 3.699586 28 C 7.622721 4.079087 1.361768 4.041565 4.711832 29 C 7.882831 3.624393 2.361974 4.964347 5.187278 30 C 6.969648 2.347632 3.619725 4.816410 4.740812 31 C 5.648778 1.367241 4.073995 3.704202 3.706866 32 H 8.031570 6.952960 6.943030 4.926456 3.138131 33 H 6.767120 3.399991 5.147149 4.357504 2.139008 34 H 4.120742 4.822408 5.735832 0.976324 3.337614 35 H 2.836689 2.326351 6.282888 3.369815 4.117260 36 H 2.451472 7.310077 10.638956 6.058375 6.882298 37 H 4.436261 8.878672 11.428308 6.642838 7.492714 38 H 6.779495 10.946544 12.728715 8.043650 9.016184 39 H 7.142990 9.809744 9.731312 5.814515 7.598593 40 H 4.955394 7.419148 7.949445 3.628954 5.706732 41 H 6.590327 4.525342 2.587633 2.258943 3.821569 42 H 8.915468 4.508341 2.605109 6.006192 6.154151 43 H 7.413635 2.555467 4.516797 5.785621 5.465364 44 H 4.107809 2.374479 6.217688 3.376582 2.074724 45 H 3.493521 3.899536 6.787264 2.717042 2.049248 46 H 4.240590 4.649126 5.506709 2.712080 5.287275 47 H 3.487332 4.357759 6.618207 3.994663 6.002435 48 H 4.631614 3.426461 4.937061 3.417774 5.307822 6 7 8 9 10 6 N 0.000000 7 N 2.259765 0.000000 8 N 4.597523 6.565584 0.000000 9 N 9.434515 11.558424 7.643582 0.000000 10 C 1.321666 1.362003 5.896447 10.265495 0.000000 11 C 2.208454 1.324461 5.773276 11.567664 2.098851 12 C 2.456632 3.617945 3.438037 10.159526 3.497952 13 C 3.368020 4.473022 3.012816 10.076877 4.370155 14 C 4.681687 5.948485 2.487926 10.072576 5.804721 15 C 5.858110 7.027981 3.185020 10.379975 6.913580 16 C 4.796138 6.492452 1.303106 8.904260 6.069090 17 C 6.108802 8.095584 2.309203 7.764422 7.422603 18 C 5.385502 7.491696 1.384581 6.866992 6.695951 19 C 8.501848 10.673450 6.503890 1.156884 9.410514 20 C 5.823245 8.048462 2.472367 5.393745 7.060657 21 C 6.770988 9.018022 3.750522 4.828741 7.968008 22 C 7.516724 9.773589 4.896007 3.506289 8.617777 23 C 7.438235 9.660942 5.107646 2.585149 8.455137 24 C 6.585854 8.762316 4.262341 3.506539 7.603829 25 C 5.726158 7.917042 2.877787 4.830332 6.865294 26 C 4.086738 4.434577 4.467416 11.406600 4.732274 27 C 4.470505 4.583218 5.214668 11.554532 4.884249 28 C 5.545223 5.156716 6.558566 12.860564 5.722298 29 C 6.232272 5.587983 7.246524 13.966842 6.376217 30 C 5.963490 5.460883 6.734156 13.855810 6.259188 31 C 4.957479 4.899961 5.414652 12.644460 5.482945 32 H 2.101618 2.154691 6.532367 10.030365 1.079584 33 H 3.237558 2.147029 6.247168 12.484324 3.154912 34 H 3.408895 5.176268 1.941435 8.206428 4.561004 35 H 5.119277 6.141667 3.324042 10.962947 6.176247 36 H 6.958962 8.964022 3.352136 7.724000 8.254673 37 H 7.142899 9.344381 4.096817 5.627470 8.359680 38 H 8.357733 10.602000 5.852972 3.491766 9.430318 39 H 6.828693 8.901645 4.895619 3.492736 7.735473 40 H 5.275722 7.362073 2.527965 5.638879 6.392354 41 H 4.276207 4.675810 4.955833 10.741218 4.714324 42 H 7.175413 6.312835 8.315535 14.961323 7.197791 43 H 6.751147 6.109648 7.497284 14.775205 7.011063 44 H 3.264371 3.958904 4.121543 11.072759 4.123555 45 H 2.531133 4.191692 2.832151 9.328874 3.760391 46 H 5.817120 7.123700 3.012930 9.660027 6.865444 47 H 6.744385 7.996504 3.474044 10.551188 7.858424 48 H 6.191121 7.030208 4.193392 11.345766 7.107387 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.423112 1.562157 0.000000 14 C 4.824420 2.551851 1.575370 0.000000 15 C 5.948635 3.942325 2.589862 1.542413 0.000000 16 C 5.494997 2.990318 2.541547 1.510796 2.495293 17 C 7.257654 4.814032 4.844548 3.930077 4.697084 18 C 6.775174 4.446835 4.313205 3.687670 4.367387 19 C 10.601008 9.085426 8.998048 8.947245 9.285004 20 C 7.536698 5.451892 5.336858 4.953435 5.497467 21 C 8.568289 6.529901 6.603573 6.175702 6.782197 22 C 9.471485 7.616174 7.672593 7.374108 7.899101 23 C 9.467039 7.792414 7.697755 7.571214 7.957497 24 C 8.546220 6.917931 6.647138 6.618607 6.901915 25 C 7.538403 5.703932 5.383786 5.253895 5.593829 26 C 3.350218 2.540103 1.532839 2.558132 3.015833 27 C 3.800584 3.608094 2.544409 3.646609 3.699523 28 C 4.460605 4.750537 3.816221 4.789806 4.675283 29 C 4.753132 5.125024 4.369724 5.152857 5.100983 30 C 4.393463 4.436474 3.865025 4.447872 4.625912 31 C 3.691602 3.149154 2.576544 3.151640 3.609246 32 H 3.141229 4.483706 5.301795 6.718757 7.785255 33 H 1.078607 2.873669 3.614067 4.883701 5.941257 34 H 4.502686 2.711212 1.945540 2.478986 3.092174 35 H 4.905088 2.726907 2.170779 1.090673 2.152119 36 H 8.158471 5.759547 5.897106 4.962423 5.695957 37 H 8.822411 6.702095 6.909153 6.350402 7.057054 38 H 10.325548 8.489005 8.639999 8.304713 8.870146 39 H 8.781643 7.355436 6.973388 7.086797 7.245000 40 H 6.951481 5.184636 4.648389 4.627935 4.838735 41 H 4.104512 3.845014 2.737788 3.888549 3.871696 42 H 5.583942 6.172093 5.451596 6.201127 6.059577 43 H 5.024091 5.118358 4.713036 5.120435 5.325992 44 H 2.727952 1.089047 2.194626 2.802880 4.223043 45 H 3.308457 1.088403 2.179409 2.741431 4.204060 46 H 6.184802 4.281231 2.836899 2.184358 1.090953 47 H 6.879341 4.720255 3.532812 2.171700 1.091686 48 H 5.921315 4.257988 2.852465 2.182420 1.091049 16 17 18 19 20 16 C 0.000000 17 C 2.442257 0.000000 18 C 2.237707 1.371224 0.000000 19 C 7.756803 6.621107 5.710112 0.000000 20 C 3.607417 2.539326 1.473311 4.236862 0.000000 21 C 4.740877 3.026745 2.508237 3.720142 1.405237 22 C 5.997083 4.407959 3.781405 2.454148 2.428914 23 C 6.344986 5.217739 4.281852 1.428266 2.808597 24 C 5.555879 4.957516 3.773922 2.453743 2.429247 25 C 4.170039 3.777436 2.495124 3.721188 1.404243 26 C 3.892573 6.283875 5.801311 10.356501 6.815593 27 C 4.896355 7.268280 6.587451 10.570031 7.406437 28 C 6.148224 8.559275 7.935926 11.897130 8.780436 29 C 6.612741 9.036265 8.599185 12.964058 9.595393 30 C 5.911527 8.272656 8.020357 12.801336 9.155793 31 C 4.573002 6.913365 6.673264 11.569125 7.834374 32 H 6.864592 8.032814 7.224448 9.264272 7.389257 33 H 5.760132 7.659988 7.304992 11.487913 8.209504 34 H 2.435741 4.200467 3.194891 7.149512 3.815156 35 H 2.116797 4.264623 4.338781 9.823741 5.713911 36 H 3.497938 1.078007 2.214623 6.620153 2.945126 37 H 4.854418 2.733144 2.735461 4.580656 2.164314 38 H 6.883019 5.063691 4.651129 2.677969 3.408907 39 H 6.191643 5.896018 4.640189 2.677841 3.409299 40 H 3.791977 4.056330 2.698883 4.589844 2.153353 41 H 4.911332 7.161565 6.304648 9.799685 6.935907 42 H 7.674373 10.100725 9.671734 13.974679 10.660659 43 H 6.559169 8.839357 8.727145 13.702404 9.938188 44 H 3.378165 5.136156 5.041538 9.980849 6.189135 45 H 2.580419 3.958570 3.606072 8.242696 4.573711 46 H 2.786465 4.827649 4.216925 8.602245 5.111202 47 H 2.698417 4.502412 4.407859 9.447397 5.592108 48 H 3.448815 5.728240 5.423524 10.266573 6.546669 21 22 23 24 25 21 C 0.000000 22 C 1.385656 0.000000 23 C 2.414579 1.404178 0.000000 24 C 2.790151 2.427495 1.402596 0.000000 25 C 2.415204 2.790263 2.414696 1.387330 0.000000 26 C 8.111645 9.154047 9.096175 7.966291 6.749234 27 C 8.759079 9.666869 9.409208 8.167503 7.078378 28 C 10.137334 11.044596 10.760759 9.496216 8.432439 29 C 10.919652 11.926103 11.765449 10.552288 9.407147 30 C 10.417495 11.525029 11.526915 10.406409 9.170289 31 C 9.070170 10.201883 10.266287 9.198518 7.929817 32 H 8.206270 8.699319 8.442684 7.646575 7.087648 33 H 9.269043 10.254381 10.304497 9.365861 8.280411 34 H 5.164249 6.059696 5.896971 4.761093 3.561055 35 H 6.826265 8.096861 8.424067 7.558552 6.180008 36 H 2.923385 4.250876 5.288515 5.307216 4.310308 37 H 1.082562 2.128529 3.388223 3.872551 3.403126 38 H 2.144456 1.082633 2.159437 3.408973 3.872885 39 H 3.872943 3.409312 2.158034 1.082793 2.146176 40 H 3.396662 3.871738 3.393150 2.138626 1.081484 41 H 8.303044 9.096401 8.709538 7.418421 6.431118 42 H 11.992068 12.986924 12.796317 11.562291 10.439913 43 H 11.156184 12.316049 12.399076 11.322283 10.053059 44 H 7.189504 8.356310 8.656358 7.850618 6.597280 45 H 5.553512 6.655899 6.933606 6.180268 4.976049 46 H 6.458321 7.447057 7.337851 6.190256 4.963589 47 H 6.773188 7.931845 8.105165 7.155526 5.847758 48 H 7.848140 8.952318 8.961150 7.853116 6.571859 26 27 28 29 30 26 C 0.000000 27 C 1.398812 0.000000 28 C 2.408992 1.384101 0.000000 29 C 2.836962 2.433293 1.384029 0.000000 30 C 2.450465 2.787853 2.376471 1.392280 0.000000 31 C 1.396137 2.376625 2.712276 2.395234 1.384510 32 H 5.706655 5.724152 6.534933 7.273593 7.259832 33 H 3.186503 3.735090 4.148873 4.135879 3.634137 34 H 3.209136 3.611930 4.993050 5.888768 5.652920 35 H 2.795195 4.078955 5.038838 5.108943 4.152654 36 H 7.332496 8.340401 9.626641 10.072998 9.264155 37 H 8.432151 9.220050 10.587267 11.259334 10.633933 38 H 10.140047 10.698012 12.079061 12.933104 12.486845 39 H 8.171918 8.188316 9.461754 10.607805 10.603713 40 H 5.910650 6.124562 7.456224 8.478013 8.331656 41 H 2.150710 1.080246 2.142634 3.403344 3.867901 42 H 3.918927 3.408632 2.149454 1.082136 2.163894 43 H 3.415763 3.869797 3.372654 2.162190 1.082448 44 H 2.783230 4.036933 4.984540 5.061389 4.126884 45 H 3.478069 4.498064 5.726575 6.171312 5.474604 46 H 3.352456 3.695484 4.751707 5.439734 5.211423 47 H 4.020790 4.761692 5.658852 5.963108 5.388406 48 H 2.682420 3.237670 3.955662 4.238716 3.822328 31 32 33 34 35 31 C 0.000000 32 H 6.522047 0.000000 33 H 3.118331 4.167691 0.000000 34 H 4.456567 5.208002 5.054171 0.000000 35 H 2.878527 7.160650 4.766401 3.480857 0.000000 36 H 7.906030 8.814757 8.567058 5.240931 5.202012 37 H 9.262115 8.656767 9.461743 5.703712 6.849431 38 H 11.146770 9.469831 11.113148 7.087525 8.965590 39 H 9.473779 7.697079 9.625444 5.032663 8.089493 40 H 7.150053 6.680269 7.656602 2.750184 5.637288 41 H 3.365790 5.417282 4.302002 3.168891 4.555419 42 H 3.387519 8.050881 4.903163 6.939128 6.115137 43 H 2.136520 8.030013 4.122601 6.576206 4.623613 44 H 2.875110 5.156906 2.700337 3.677871 2.531166 45 H 4.146507 4.608920 3.801181 2.593133 3.016571 46 H 4.246965 7.636846 6.324926 2.693397 3.065984 47 H 4.414533 8.730168 6.837452 3.900679 2.495869 48 H 3.040707 8.022074 5.754063 3.765422 2.478200 36 37 38 39 40 36 H 0.000000 37 H 2.281705 0.000000 38 H 4.699397 2.448457 0.000000 39 H 6.323069 4.955324 4.304849 0.000000 40 H 4.791531 4.301362 4.954364 2.464361 0.000000 41 H 8.235280 8.872151 10.147957 7.338861 5.433627 42 H 11.133979 12.338562 13.999778 11.575746 9.490874 43 H 9.782255 11.291710 13.248218 11.570706 9.255023 44 H 6.012737 7.221686 9.176608 8.349448 6.127698 45 H 4.851672 5.679974 7.487173 6.727947 4.626445 46 H 5.839305 6.888403 8.463490 6.420187 4.107000 47 H 5.394583 6.947725 8.847756 7.581859 5.218715 48 H 6.723150 8.126190 9.934661 8.119342 5.748510 41 42 43 44 45 41 H 0.000000 42 H 4.287114 0.000000 43 H 4.949975 2.519175 0.000000 44 H 4.513427 6.062386 4.607377 0.000000 45 H 4.566445 7.229704 6.132428 1.765046 0.000000 46 H 3.563887 6.386344 6.033012 4.794387 4.462305 47 H 4.952494 6.871765 5.951912 4.883061 4.840467 48 H 3.623815 5.130621 4.500508 4.411785 4.756108 46 47 48 46 H 0.000000 47 H 1.770483 0.000000 48 H 1.772711 1.766852 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): 0.2256797 0.0705642 0.0648305 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 3100.7200960552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.001547 -0.000265 0.000525 Rot= 1.000000 0.000014 -0.000028 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 872. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3491 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2219 1162. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705790 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000023023 0.000002068 -0.000008827 2 9 -0.000001794 0.000001571 0.000004620 3 9 -0.000005232 0.000000485 0.000001599 4 8 -0.000002505 0.000005441 0.000026569 5 7 -0.000002769 -0.000024930 -0.000018261 6 7 -0.000017875 0.000007726 0.000010827 7 7 0.000001298 -0.000016551 0.000017492 8 7 0.000026074 -0.000025380 0.000005093 9 7 0.000004445 -0.000005261 -0.000002871 10 6 0.000025840 0.000018714 -0.000018613 11 6 -0.000006631 0.000008994 -0.000001090 12 6 0.000009984 0.000022370 0.000002184 13 6 -0.000004507 -0.000010408 0.000010331 14 6 0.000016637 0.000007610 -0.000003900 15 6 0.000000717 -0.000003750 -0.000003364 16 6 -0.000066971 0.000022360 0.000012040 17 6 0.000002373 -0.000004695 0.000016715 18 6 -0.000004519 0.000011946 -0.000016173 19 6 -0.000010647 0.000002445 -0.000001007 20 6 0.000001421 -0.000000771 0.000000772 21 6 0.000002789 -0.000003073 0.000009940 22 6 -0.000010712 0.000003486 0.000003842 23 6 0.000011588 -0.000005362 -0.000009968 24 6 0.000000109 -0.000002520 -0.000000320 25 6 0.000003958 -0.000002120 -0.000004924 26 6 0.000010155 -0.000001366 -0.000014374 27 6 -0.000006117 -0.000001904 0.000008744 28 6 -0.000000555 0.000005344 -0.000017877 29 6 0.000001340 -0.000002251 0.000006444 30 6 -0.000005905 0.000001933 0.000008496 31 6 0.000000457 0.000007035 -0.000011461 32 1 0.000001938 -0.000006324 0.000002653 33 1 0.000003968 -0.000004343 -0.000001950 34 1 0.000004666 -0.000001889 -0.000015230 35 1 -0.000003678 -0.000008413 -0.000000429 36 1 -0.000001688 0.000001220 -0.000000323 37 1 0.000001284 -0.000000294 -0.000000189 38 1 -0.000000153 -0.000000942 -0.000000405 39 1 0.000000263 -0.000002379 -0.000003412 40 1 -0.000000440 0.000000112 -0.000001305 41 1 -0.000003175 0.000001064 0.000000699 42 1 0.000000709 0.000000208 -0.000000844 43 1 -0.000000221 0.000001778 0.000001301 44 1 -0.000000250 -0.000002713 0.000009747 45 1 0.000005307 -0.000005778 -0.000004469 46 1 -0.000003392 0.000001834 -0.000000640 47 1 -0.000000111 0.000005523 0.000002420 48 1 -0.000000494 0.000002151 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066971 RMS 0.000010526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026625 RMS 0.000005074 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.75D-07 DEPred=-1.63D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.76D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00131 0.00206 0.00233 0.00367 0.00616 Eigenvalues --- 0.00784 0.00849 0.01246 0.01515 0.01590 Eigenvalues --- 0.01762 0.01838 0.01917 0.02041 0.02055 Eigenvalues --- 0.02113 0.02123 0.02146 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02194 0.02201 0.02228 Eigenvalues --- 0.02236 0.02241 0.02260 0.02274 0.02285 Eigenvalues --- 0.02358 0.02416 0.02483 0.02510 0.02714 Eigenvalues --- 0.03638 0.04338 0.04453 0.04869 0.05073 Eigenvalues --- 0.05392 0.05469 0.05593 0.05846 0.06015 Eigenvalues --- 0.06897 0.08062 0.08568 0.09742 0.12833 Eigenvalues --- 0.15464 0.15732 0.15937 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16124 0.16180 0.16941 0.17536 Eigenvalues --- 0.18159 0.19316 0.20517 0.21979 0.22056 Eigenvalues --- 0.22377 0.22840 0.22949 0.23526 0.23707 Eigenvalues --- 0.24214 0.24344 0.24694 0.24915 0.24976 Eigenvalues --- 0.25027 0.25206 0.25241 0.25707 0.26207 Eigenvalues --- 0.27089 0.27319 0.28235 0.28594 0.29327 Eigenvalues --- 0.30206 0.32111 0.34016 0.34581 0.34716 Eigenvalues --- 0.34772 0.34832 0.35068 0.35232 0.35505 Eigenvalues --- 0.35634 0.35651 0.35666 0.35689 0.35766 Eigenvalues --- 0.35793 0.35952 0.36151 0.36245 0.36733 Eigenvalues --- 0.37153 0.37708 0.41277 0.41461 0.42143 Eigenvalues --- 0.42288 0.42834 0.43828 0.45190 0.45867 Eigenvalues --- 0.46316 0.46404 0.46664 0.46950 0.47201 Eigenvalues --- 0.47677 0.48253 0.48804 0.49356 0.50729 Eigenvalues --- 0.51366 0.51926 0.53088 0.54263 0.59386 Eigenvalues --- 0.63804 0.65156 1.31534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.02467617D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92451 -0.94569 -0.20379 0.14942 0.22731 RFO-DIIS coefs: -0.15176 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089645 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30523 -0.00002 -0.00015 0.00002 -0.00013 3.30510 R2 3.25834 0.00001 0.00002 0.00000 0.00002 3.25836 R3 2.58371 0.00000 -0.00003 0.00002 -0.00001 2.58371 R4 2.57337 -0.00000 0.00016 -0.00011 0.00006 2.57342 R5 2.67911 0.00000 0.00004 -0.00000 0.00004 2.67915 R6 1.84499 -0.00001 -0.00000 -0.00002 -0.00002 1.84497 R7 2.57117 0.00000 0.00004 -0.00002 0.00001 2.57118 R8 2.54832 0.00000 -0.00007 0.00005 -0.00002 2.54829 R9 2.75296 -0.00001 -0.00003 -0.00001 -0.00004 2.75293 R10 2.49759 0.00001 0.00005 -0.00001 0.00004 2.49763 R11 2.57381 -0.00001 -0.00010 0.00003 -0.00007 2.57374 R12 2.50287 0.00001 0.00007 -0.00004 0.00003 2.50290 R13 2.46251 0.00002 0.00004 0.00000 0.00004 2.46256 R14 2.61648 -0.00001 0.00002 -0.00003 -0.00001 2.61647 R15 2.18619 0.00000 -0.00003 0.00002 -0.00001 2.18618 R16 2.04012 0.00000 0.00001 -0.00001 0.00001 2.04012 R17 2.03827 -0.00000 0.00000 -0.00000 -0.00000 2.03827 R18 2.95205 0.00000 -0.00001 -0.00000 -0.00001 2.95204 R19 2.05800 -0.00000 0.00002 -0.00001 0.00000 2.05800 R20 2.05678 -0.00000 0.00001 -0.00001 -0.00000 2.05678 R21 2.97702 0.00000 -0.00024 0.00014 -0.00011 2.97691 R22 2.89665 0.00002 0.00004 0.00004 0.00008 2.89672 R23 2.91474 0.00000 0.00004 -0.00002 0.00003 2.91476 R24 2.85499 0.00001 0.00006 -0.00003 0.00003 2.85502 R25 2.06107 -0.00000 0.00003 -0.00002 0.00001 2.06108 R26 2.06160 -0.00000 0.00002 -0.00002 0.00000 2.06160 R27 2.06299 -0.00000 -0.00002 0.00001 -0.00001 2.06298 R28 2.06178 0.00000 0.00001 -0.00000 0.00000 2.06179 R29 2.59124 0.00000 0.00001 0.00000 0.00001 2.59125 R30 2.03714 0.00000 0.00000 -0.00000 -0.00000 2.03714 R31 2.78415 0.00000 -0.00002 0.00002 -0.00000 2.78415 R32 2.69903 -0.00001 0.00003 -0.00002 0.00000 2.69903 R33 2.65551 0.00001 0.00000 0.00001 0.00001 2.65553 R34 2.65363 0.00000 -0.00003 0.00003 -0.00001 2.65363 R35 2.61851 -0.00001 -0.00002 -0.00000 -0.00003 2.61849 R36 2.04575 -0.00000 -0.00000 0.00000 0.00000 2.04575 R37 2.65351 0.00001 -0.00000 0.00002 0.00002 2.65353 R38 2.04588 0.00000 0.00001 -0.00001 0.00001 2.04588 R39 2.65052 0.00000 -0.00002 0.00001 -0.00002 2.65051 R40 2.62167 -0.00000 0.00001 -0.00001 0.00000 2.62167 R41 2.04618 0.00000 0.00001 -0.00000 0.00001 2.04619 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.64337 -0.00001 -0.00003 0.00000 -0.00003 2.64335 R44 2.63832 0.00001 0.00008 -0.00004 0.00004 2.63836 R45 2.61557 0.00001 0.00000 0.00002 0.00002 2.61559 R46 2.04137 -0.00000 -0.00002 0.00000 -0.00001 2.04136 R47 2.61544 -0.00001 -0.00009 0.00004 -0.00005 2.61539 R48 2.63103 0.00000 0.00008 -0.00004 0.00004 2.63106 R49 2.04494 0.00000 -0.00002 0.00001 -0.00000 2.04494 R50 2.61635 -0.00001 -0.00005 0.00002 -0.00003 2.61631 R51 2.04553 -0.00000 0.00001 -0.00000 0.00000 2.04553 A1 1.55959 0.00000 0.00004 -0.00002 0.00002 1.55962 A2 1.87227 0.00001 -0.00010 0.00016 0.00007 1.87233 A3 1.90611 -0.00000 -0.00002 0.00001 -0.00001 1.90610 A4 2.11768 -0.00000 0.00003 -0.00006 -0.00004 2.11764 A5 2.25936 0.00001 -0.00000 0.00005 0.00005 2.25941 A6 1.79546 0.00001 0.00005 -0.00002 0.00002 1.79548 A7 1.79324 0.00001 0.00006 -0.00002 0.00005 1.79328 A8 1.96688 -0.00001 -0.00000 -0.00002 -0.00003 1.96685 A9 2.00198 -0.00001 -0.00007 0.00003 -0.00004 2.00193 A10 2.12611 -0.00000 -0.00002 -0.00001 -0.00004 2.12607 A11 2.15508 0.00001 0.00009 -0.00001 0.00008 2.15515 A12 1.92799 -0.00000 -0.00002 0.00000 -0.00002 1.92797 A13 2.15049 0.00000 0.00018 -0.00010 0.00008 2.15058 A14 2.20465 0.00000 -0.00016 0.00010 -0.00006 2.20458 A15 1.98772 -0.00001 -0.00003 -0.00000 -0.00003 1.98769 A16 1.89015 0.00001 0.00005 0.00005 0.00010 1.89024 A17 1.85610 0.00000 -0.00005 -0.00001 -0.00006 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-0.00002 -0.00003 0.00143 D116 -3.14025 -0.00000 0.00001 -0.00001 -0.00000 -3.14025 D117 0.00017 -0.00000 0.00002 -0.00001 0.00001 0.00019 D118 -3.14094 0.00000 0.00004 -0.00001 0.00003 -3.14091 D119 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D120 0.00076 0.00000 0.00002 -0.00001 0.00001 0.00077 D121 3.13887 0.00000 -0.00001 0.00001 0.00000 3.13888 D122 -0.00213 0.00000 -0.00003 0.00004 0.00001 -0.00213 D123 -0.00319 0.00000 -0.00002 0.00001 -0.00001 -0.00320 D124 3.13899 0.00000 -0.00005 0.00004 -0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-4.592874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935104 8.078971 6.766282 2 9 0 -1.990089 10.803582 2.725992 3 9 0 2.429119 9.269875 -0.052705 4 8 0 1.111583 8.452241 4.496001 5 7 0 1.109741 11.301873 5.050882 6 7 0 2.129926 11.114162 5.931363 7 7 0 2.618564 12.803561 4.512380 8 7 0 -0.482260 7.376137 6.522608 9 7 0 3.724587 4.028224 11.955577 10 6 0 3.006718 12.033371 5.566464 11 6 0 1.423023 12.315289 4.218242 12 6 0 -0.093853 10.482632 5.100196 13 6 0 -0.037883 9.220300 4.181662 14 6 0 -1.342541 8.367211 4.409079 15 6 0 -1.405186 7.134223 3.484473 16 6 0 -1.453123 7.926789 5.850032 17 6 0 -2.152496 7.346663 8.116943 18 6 0 -0.849967 7.042414 7.815074 19 6 0 2.953969 4.538064 11.259462 20 6 0 0.129087 6.404076 8.712082 21 6 0 -0.124954 6.265955 10.087255 22 6 0 0.794365 5.654710 10.924653 23 6 0 2.002334 5.167360 10.400204 24 6 0 2.270936 5.302957 9.030270 25 6 0 1.342255 5.915151 8.201141 26 6 0 0.089754 9.636926 2.712018 27 6 0 1.211953 9.262329 1.965703 28 6 0 1.322077 9.652093 0.642176 29 6 0 0.361011 10.409799 -0.004124 30 6 0 -0.762013 10.791049 0.725233 31 6 0 -0.871457 10.402844 2.049671 32 1 0 3.949155 12.156052 6.078586 33 1 0 0.765085 12.663743 3.437802 34 1 0 0.926004 7.980859 5.330596 35 1 0 -2.198082 9.006848 4.188879 36 1 0 -2.695271 7.175246 9.032425 37 1 0 -1.043524 6.647088 10.514933 38 1 0 0.585609 5.557651 11.982529 39 1 0 3.200988 4.928087 8.621705 40 1 0 1.552457 6.011442 7.144661 41 1 0 1.988039 8.667613 2.424964 42 1 0 0.484027 10.693192 -1.041220 43 1 0 -1.549072 11.383440 0.276561 44 1 0 -0.944801 11.108735 4.835788 45 1 0 -0.208751 10.169192 6.136137 46 1 0 -0.546670 6.481054 3.647264 47 1 0 -2.314742 6.565033 3.685713 48 1 0 -1.419887 7.436904 2.436351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963919 0.000000 3 F 8.757381 5.440847 0.000000 4 O 4.655017 4.275757 4.805742 0.000000 5 N 5.448895 3.906706 5.649459 2.903153 0.000000 6 N 5.963556 5.229281 6.268970 3.191099 1.360609 7 N 7.631845 5.332052 5.776057 4.604916 2.195815 8 N 2.563161 5.332468 7.436203 2.793828 4.484623 9 N 9.364231 12.796415 13.166321 9.057870 10.364275 10 C 7.237547 5.877818 6.288528 4.190694 2.097484 11 C 6.590309 4.020125 5.341140 3.885523 1.348499 12 C 4.077516 3.055415 5.864176 2.437338 1.456786 13 C 4.046823 2.904628 4.900860 1.417743 2.530915 14 C 2.859326 3.031172 5.911661 2.457134 3.877865 15 C 3.742121 3.792308 5.636891 3.015706 5.113492 16 C 1.748983 4.280642 7.191522 2.947408 4.312552 17 C 1.724249 6.406170 9.562065 4.998773 5.973826 18 C 2.553862 6.430009 8.809991 4.105062 5.442812 19 C 8.210229 11.684199 12.273167 8.028672 9.364654 20 C 3.997584 7.725272 9.503918 4.789115 6.193099 21 C 4.713049 8.846297 10.879596 6.129518 7.228415 22 C 6.089173 10.073833 11.672371 7.018147 8.154208 23 C 6.786837 10.324725 11.237263 6.814946 8.188053 24 C 6.319394 9.389202 9.912714 5.641071 7.291837 25 C 5.003672 8.060926 8.975602 4.496454 6.244595 26 C 5.292830 2.384749 3.640199 2.372805 3.046754 27 C 6.453214 3.634085 2.357016 2.658706 3.699800 28 C 7.622531 4.079051 1.361798 4.041772 4.712065 29 C 7.882610 3.624400 2.361960 4.964526 5.187435 30 C 6.969360 2.347630 3.619735 4.816542 4.740849 31 C 5.648491 1.367238 4.073991 3.704298 3.706841 32 H 8.030476 6.952962 6.945017 4.926927 3.138164 33 H 6.766853 3.399685 5.144997 4.356213 2.139043 34 H 4.120555 4.822377 5.735926 0.976314 3.337833 35 H 2.836752 2.326274 6.282612 3.369836 4.117266 36 H 2.451457 7.309801 10.638911 6.058217 6.881849 37 H 4.436298 8.879190 11.428615 6.643087 7.493958 38 H 6.779506 10.947030 12.728943 8.043843 9.017678 39 H 7.142989 9.809594 9.730996 5.814354 7.599291 40 H 4.955406 7.418818 7.949088 3.628673 5.706887 41 H 6.590211 4.525316 2.587686 2.259148 3.821803 42 H 8.915251 4.508362 2.605067 6.006372 6.154326 43 H 7.413304 2.555474 4.516811 5.785731 5.465353 44 H 4.107016 2.374234 6.217886 3.376556 2.074779 45 H 3.492722 3.899321 6.787407 2.716845 2.049186 46 H 4.241018 4.649349 5.506597 2.712146 5.287167 47 H 3.488089 4.357953 6.617866 3.994725 6.002368 48 H 4.632109 3.426885 4.936602 3.417807 5.307804 6 7 8 9 10 6 N 0.000000 7 N 2.259723 0.000000 8 N 4.598469 6.566054 0.000000 9 N 9.436346 11.559889 7.643510 0.000000 10 C 1.321689 1.361965 5.897203 10.267351 0.000000 11 C 2.208438 1.324479 5.773684 11.568881 2.098873 12 C 2.456595 3.617934 3.438667 10.160518 3.497962 13 C 3.368614 4.472790 3.013044 10.077083 4.370428 14 C 4.681999 5.948296 2.487833 10.072350 5.804853 15 C 5.858686 7.027699 3.184427 10.378892 6.913844 16 C 4.796269 6.492369 1.303130 8.904222 6.069152 17 C 6.108186 8.095284 2.309212 7.764486 7.422106 18 C 5.385839 7.491950 1.384575 6.866997 6.696262 19 C 8.503690 10.674926 6.503853 1.156878 9.412366 20 C 5.824145 8.049125 2.472336 5.393751 7.061490 21 C 6.772078 9.019225 3.750584 4.828772 7.969191 22 C 7.518131 9.775021 4.896028 3.506346 8.619282 23 C 7.439844 9.662183 5.107608 2.585145 8.456709 24 C 6.587353 8.763061 4.262222 3.506490 7.605116 25 C 5.727306 7.917457 2.877640 4.830299 6.866191 26 C 4.087628 4.434384 4.467545 11.406706 4.732810 27 C 4.471959 4.583061 5.214735 11.554513 4.885215 28 C 5.546690 5.156657 6.558589 12.860522 5.723383 29 C 6.233393 5.587974 7.246547 13.966840 6.377084 30 C 5.964185 5.460860 6.734200 13.855902 6.259730 31 C 4.958004 4.899860 5.414757 12.644619 5.483310 32 H 2.101620 2.154703 6.533160 10.032500 1.079587 33 H 3.237566 2.147010 6.247453 12.485325 3.154915 34 H 3.409976 5.176166 1.941595 8.206447 4.561562 35 H 5.119440 6.141642 3.324087 10.962952 6.176368 36 H 6.958029 8.963570 3.352157 7.724192 8.253905 37 H 7.143854 9.345785 4.096973 5.627503 8.360852 38 H 8.359207 10.603738 5.853031 3.491856 9.431999 39 H 6.830274 8.902183 4.895455 3.492652 7.736749 40 H 5.276676 7.361954 2.527729 5.638814 6.392903 41 H 4.277916 4.675567 4.955903 10.741141 4.715405 42 H 7.176567 6.312874 8.315531 14.961276 7.198718 43 H 6.751616 6.109673 7.497311 14.775321 7.011470 44 H 3.264086 3.959116 4.122085 11.073762 4.123511 45 H 2.530674 4.191682 2.832900 9.329980 3.760177 46 H 5.817814 7.123288 3.012130 9.658576 6.865720 47 H 6.744820 7.996257 3.473306 10.549861 7.858618 48 H 6.191810 7.029936 4.192891 11.344619 7.107739 11 12 13 14 15 11 C 0.000000 12 C 2.537200 0.000000 13 C 3.422652 1.562152 0.000000 14 C 4.824115 2.551837 1.575313 0.000000 15 C 5.948162 3.942334 2.589847 1.542426 0.000000 16 C 5.494897 2.990352 2.541561 1.510810 2.495261 17 C 7.257510 4.813842 4.844433 3.930115 4.697167 18 C 6.775463 4.447176 4.313276 3.687617 4.367012 19 C 10.602254 9.086455 8.998319 8.947072 9.284003 20 C 7.537328 5.452527 5.337012 4.953325 5.496818 21 C 8.569480 6.530857 6.603920 6.175717 6.781564 22 C 9.472829 7.617222 7.672940 7.374059 7.898308 23 C 9.468112 7.793344 7.697991 7.571051 7.956574 24 C 8.546775 6.918580 6.647196 6.618328 6.900961 25 C 7.538685 5.704398 5.383772 5.253614 5.592989 26 C 3.349619 2.540143 1.532880 2.558058 3.015801 27 C 3.799875 3.608229 2.544471 3.646472 3.699313 28 C 4.459939 4.750642 3.816268 4.789642 4.675071 29 C 4.752593 5.125065 4.369764 5.152729 5.100899 30 C 4.393041 4.436424 3.865039 4.447778 4.625955 31 C 3.691177 3.149085 2.576556 3.151591 3.609350 32 H 3.141270 4.483692 5.302210 6.718975 7.785702 33 H 1.078605 2.873772 3.613223 4.883201 5.940357 34 H 4.502404 2.711468 1.945595 2.478862 3.091830 35 H 4.905002 2.726943 2.170731 1.090677 2.152115 36 H 8.158232 5.759219 5.896936 4.962458 5.696119 37 H 8.823869 6.703182 6.909634 6.350565 7.056590 38 H 10.327201 8.490207 8.640443 8.304729 8.869374 39 H 8.781936 7.355948 6.973332 7.086426 7.243964 40 H 6.951199 5.184758 4.648151 4.627533 4.837898 41 H 4.103733 3.845183 2.737848 3.888408 3.871411 42 H 5.583445 6.172137 5.451633 6.200992 6.059479 43 H 5.023798 5.118259 4.713034 5.120352 5.326092 44 H 2.728320 1.089049 2.194668 2.802897 4.223121 45 H 3.308586 1.088403 2.179349 2.741413 4.204024 46 H 6.184174 4.281201 2.836885 2.184344 1.090954 47 H 6.878948 4.720243 3.532775 2.171700 1.091681 48 H 5.920804 4.258039 2.852464 2.182455 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442243 0.000000 18 C 2.237700 1.371231 0.000000 19 C 7.756792 6.621150 5.710123 0.000000 20 C 3.607405 2.539346 1.473311 4.236874 0.000000 21 C 4.740934 3.026711 2.508254 3.720140 1.405245 22 C 5.997109 4.407940 3.781407 2.454156 2.428912 23 C 6.344973 5.217782 4.281862 1.428267 2.808607 24 C 5.555809 4.957585 3.773917 2.453750 2.429243 25 C 4.169956 3.777512 2.495116 3.721198 1.404238 26 C 3.892579 6.283805 5.801357 10.356684 6.815690 27 C 4.896357 7.268221 6.587463 10.570110 7.406473 28 C 6.148185 8.559194 7.935910 11.897190 8.780446 29 C 6.612683 9.036164 8.599163 12.964145 9.595408 30 C 5.911446 8.272522 8.020340 12.801497 9.155838 31 C 4.572957 6.913255 6.673292 11.569346 7.834472 32 H 6.864656 8.032139 7.224698 9.266369 7.390091 33 H 5.760037 7.660154 7.305357 11.488960 8.210112 34 H 2.435771 4.200369 3.194900 7.149610 3.815203 35 H 2.116819 4.264737 4.338860 9.823787 5.713975 36 H 3.497910 1.078006 2.214664 6.620297 2.945220 37 H 4.854554 2.733052 2.735504 4.580639 2.164334 38 H 6.883077 5.063648 4.651137 2.677968 3.408910 39 H 6.191536 5.896107 4.640180 2.677853 3.409294 40 H 3.791849 4.056454 2.698888 4.589844 2.153359 41 H 4.911365 7.161533 6.304668 9.799721 6.935932 42 H 7.674301 10.100617 9.671694 13.974726 10.660648 43 H 6.559057 8.839190 8.727109 13.702578 9.938225 44 H 3.378145 5.135921 5.041835 9.981868 6.189726 45 H 2.580444 3.958333 3.606484 8.243837 4.574464 46 H 2.786395 4.827628 4.216367 8.600886 5.110280 47 H 2.698342 4.502563 4.407390 9.446141 5.591297 48 H 3.448813 5.728349 5.423199 10.265533 6.546057 21 22 23 24 25 21 C 0.000000 22 C 1.385643 0.000000 23 C 2.414582 1.404189 0.000000 24 C 2.790139 2.427484 1.402588 0.000000 25 C 2.415200 2.790257 2.414699 1.387330 0.000000 26 C 8.111946 9.154338 9.096328 7.966250 6.749136 27 C 8.759291 9.667062 9.409265 8.167384 7.078224 28 C 10.137522 11.044768 10.760794 9.496075 8.432266 29 C 10.919869 11.926309 11.765507 10.552153 9.406970 30 C 10.417763 11.525297 11.527036 10.406324 9.170144 31 C 9.070495 10.202208 10.266468 9.198491 7.929722 32 H 8.207376 8.700834 8.444424 7.648121 7.088724 33 H 9.270333 10.255747 10.305415 9.366133 8.280460 34 H 5.164418 6.059850 5.897049 4.761049 3.560961 35 H 6.826507 8.097051 8.424115 7.558439 6.179872 36 H 2.923355 4.250896 5.288659 5.307418 4.310509 37 H 1.082562 2.128503 3.388217 3.872539 3.403132 38 H 2.144448 1.082636 2.159442 3.408963 3.872882 39 H 3.872935 3.409309 2.158027 1.082797 2.146173 40 H 3.396667 3.871731 3.393144 2.138618 1.081484 41 H 8.303216 9.096547 8.709559 7.418288 6.430965 42 H 11.992258 12.987099 12.796338 11.562119 10.439707 43 H 11.156455 12.316328 12.399205 11.322198 10.052907 44 H 7.190449 8.357354 8.657266 7.851222 6.597692 45 H 5.554603 6.657077 6.934658 6.181027 4.976618 46 H 6.457368 7.445913 7.336580 6.188988 4.962467 47 H 6.772323 7.930794 8.104013 7.154409 5.846800 48 H 7.847567 8.951559 8.960211 7.852112 6.570994 26 27 28 29 30 26 C 0.000000 27 C 1.398799 0.000000 28 C 2.408962 1.384113 0.000000 29 C 2.836960 2.433313 1.384005 0.000000 30 C 2.450474 2.787884 2.376457 1.392299 0.000000 31 C 1.396160 2.376641 2.712242 2.395224 1.384492 32 H 5.707430 5.725532 6.536506 7.274857 7.260629 33 H 3.185036 3.733147 4.146782 4.134053 3.632773 34 H 3.209177 3.611984 4.993113 5.888820 5.652958 35 H 2.795051 4.078740 5.038548 5.108670 4.152411 36 H 7.332379 8.340316 9.626533 10.072855 9.263961 37 H 8.432611 9.220411 10.587608 11.259719 10.634373 38 H 10.140450 10.698305 12.079340 12.933431 12.487244 39 H 8.171740 8.188056 9.461470 10.607524 10.603489 40 H 5.910326 6.124198 7.455852 8.477630 8.331295 41 H 2.150686 1.080239 2.142672 3.403366 3.867926 42 H 3.918922 3.408641 2.149427 1.082133 2.163920 43 H 3.415775 3.869829 3.372645 2.162216 1.082449 44 H 2.783330 4.037102 4.984669 5.061463 4.126864 45 H 3.478075 4.498146 5.726643 6.171331 5.474550 46 H 3.352499 3.695388 4.751659 5.439813 5.211593 47 H 4.020723 4.761451 5.658579 5.962951 5.388379 48 H 2.682370 3.237325 3.955313 4.238588 3.822436 31 32 33 34 35 31 C 0.000000 32 H 6.522592 0.000000 33 H 3.117185 4.167709 0.000000 34 H 4.456607 5.208758 5.053509 0.000000 35 H 2.878359 7.160796 4.766272 3.480817 0.000000 36 H 7.905855 8.813739 8.567232 5.240819 5.202105 37 H 9.262611 8.657754 9.463454 5.703975 6.849848 38 H 11.147224 9.471477 11.114904 7.087737 8.965873 39 H 9.473616 7.698745 9.625322 5.032531 8.089264 40 H 7.149733 6.681086 7.655969 2.749887 5.636989 41 H 3.365797 5.418868 4.300059 3.168950 4.555226 42 H 3.387513 8.052249 4.901399 6.939174 6.114851 43 H 2.136504 8.030625 4.121644 6.576232 4.623379 44 H 2.875085 5.156765 2.701134 3.678091 2.531231 45 H 4.146442 4.608591 3.801598 2.593331 3.016669 46 H 4.247143 7.637367 6.323782 2.692915 3.065966 47 H 4.414578 8.730507 6.836743 3.900339 2.495846 48 H 3.040904 8.022646 5.752986 3.765070 2.478239 36 37 38 39 40 36 H 0.000000 37 H 2.281457 0.000000 38 H 4.699351 2.448426 0.000000 39 H 6.323313 4.955317 4.304846 0.000000 40 H 4.791793 4.301383 4.954360 2.464340 0.000000 41 H 8.235235 8.872456 10.148188 7.338589 5.433278 42 H 11.133832 12.338924 14.000076 11.575423 9.490467 43 H 9.782015 11.292159 13.248637 11.570483 9.254655 44 H 6.012340 7.222791 9.177831 8.349918 6.127771 45 H 4.851286 5.681189 7.488499 6.728562 4.626646 46 H 5.839380 6.887620 8.462350 6.418855 4.105929 47 H 5.394858 6.947012 8.846695 7.580692 5.217855 48 H 6.723337 8.125819 9.933937 8.118205 5.747604 41 42 43 44 45 41 H 0.000000 42 H 4.287127 0.000000 43 H 4.950001 2.519223 0.000000 44 H 4.513612 6.062463 4.607295 0.000000 45 H 4.566555 7.229729 6.132332 1.765055 0.000000 46 H 3.563679 6.386417 6.033228 4.794427 4.462179 47 H 4.952197 6.871587 5.951942 4.883097 4.840428 48 H 3.623360 5.130478 4.500726 4.411955 4.756119 46 47 48 46 H 0.000000 47 H 1.770483 0.000000 48 H 1.772701 1.766869 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): 0.2256794 0.0705562 0.0648317 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 3100.7081034275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.001880 0.000311 -0.000129 Rot= 1.000000 -0.000006 -0.000024 0.000041 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2164 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2602 469. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705797 A.U. after 9 cycles NFock= 9 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 0.000005957 0.000002791 -0.000001147 2 9 -0.000005321 0.000003819 -0.000000488 3 9 -0.000017757 0.000004821 0.000010887 4 8 -0.000004556 0.000007044 0.000003779 5 7 -0.000003709 0.000013312 0.000014901 6 7 0.000008960 -0.000024705 -0.000016996 7 7 -0.000003963 0.000001404 -0.000004726 8 7 0.000014763 -0.000004929 0.000009578 9 7 0.000006185 -0.000017490 0.000008368 10 6 -0.000011575 0.000010221 0.000016016 11 6 0.000028130 -0.000000342 -0.000021276 12 6 -0.000005836 0.000011805 0.000007726 13 6 0.000016922 0.000006010 0.000003284 14 6 -0.000022030 -0.000009087 0.000001115 15 6 0.000010716 0.000001980 -0.000002083 16 6 -0.000019711 0.000011591 -0.000004123 17 6 0.000001939 -0.000000325 0.000006083 18 6 -0.000003390 0.000003513 -0.000014506 19 6 -0.000005219 0.000021786 -0.000017359 20 6 -0.000002708 -0.000001842 0.000005422 21 6 -0.000001849 0.000002377 0.000004660 22 6 -0.000001549 -0.000003625 0.000008548 23 6 -0.000002425 -0.000008464 -0.000000505 24 6 0.000008078 -0.000006462 -0.000003856 25 6 0.000006139 -0.000003431 -0.000004554 26 6 0.000000203 -0.000001332 -0.000000249 27 6 -0.000014156 0.000005963 0.000006315 28 6 0.000032829 -0.000011053 -0.000019228 29 6 -0.000017424 0.000004307 0.000010429 30 6 0.000000347 0.000002500 -0.000004701 31 6 0.000007597 -0.000004186 0.000005078 32 1 0.000000851 -0.000003259 -0.000001315 33 1 -0.000001388 -0.000004896 0.000003640 34 1 -0.000001339 -0.000002338 -0.000010570 35 1 -0.000000200 -0.000007440 0.000001568 36 1 0.000001307 0.000001391 0.000000807 37 1 0.000001337 -0.000000053 -0.000001486 38 1 -0.000000270 -0.000000392 -0.000002073 39 1 -0.000001991 -0.000001856 -0.000002604 40 1 -0.000002100 0.000000303 0.000000187 41 1 0.000001929 -0.000003452 -0.000000508 42 1 -0.000000302 0.000001441 -0.000001755 43 1 0.000001630 0.000001771 0.000000763 44 1 0.000001859 -0.000003948 0.000008435 45 1 0.000003766 -0.000002017 -0.000003749 46 1 -0.000005368 -0.000000664 -0.000001414 47 1 -0.000002314 0.000004218 0.000001670 48 1 -0.000002997 0.000003217 0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032829 RMS 0.000008642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020277 RMS 0.000004410 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.61D-08 DEPred=-4.59D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.50D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00178 0.00233 0.00343 0.00411 Eigenvalues --- 0.00746 0.00847 0.01241 0.01526 0.01592 Eigenvalues --- 0.01761 0.01835 0.01903 0.02039 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02158 0.02158 Eigenvalues --- 0.02163 0.02189 0.02195 0.02203 0.02228 Eigenvalues --- 0.02236 0.02259 0.02273 0.02285 0.02335 Eigenvalues --- 0.02408 0.02427 0.02511 0.02710 0.02998 Eigenvalues --- 0.03714 0.04347 0.04473 0.04987 0.05163 Eigenvalues --- 0.05395 0.05483 0.05645 0.05944 0.06005 Eigenvalues --- 0.06976 0.08078 0.08578 0.09726 0.12848 Eigenvalues --- 0.15673 0.15871 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16025 0.16126 0.16407 0.16927 0.17808 Eigenvalues --- 0.18317 0.19511 0.21015 0.22027 0.22242 Eigenvalues --- 0.22392 0.22924 0.22962 0.23550 0.23600 Eigenvalues --- 0.24209 0.24461 0.24712 0.24903 0.24971 Eigenvalues --- 0.25046 0.25184 0.25236 0.25668 0.26420 Eigenvalues --- 0.27156 0.27582 0.28250 0.28463 0.29271 Eigenvalues --- 0.30171 0.32140 0.34094 0.34592 0.34713 Eigenvalues --- 0.34787 0.34859 0.35043 0.35237 0.35547 Eigenvalues --- 0.35639 0.35649 0.35674 0.35696 0.35778 Eigenvalues --- 0.35822 0.36025 0.36141 0.36246 0.37032 Eigenvalues --- 0.37442 0.37764 0.41317 0.41469 0.42168 Eigenvalues --- 0.42646 0.43065 0.43932 0.45192 0.45980 Eigenvalues --- 0.46291 0.46403 0.46682 0.46986 0.47095 Eigenvalues --- 0.48000 0.48366 0.48705 0.49352 0.50807 Eigenvalues --- 0.51421 0.52940 0.53846 0.54246 0.59395 Eigenvalues --- 0.63536 0.66810 1.32971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.12640778D-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: 1.46683 -0.39436 -0.06608 -0.00638 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056078 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30510 -0.00001 -0.00007 -0.00001 -0.00008 3.30502 R2 3.25836 0.00000 0.00001 0.00000 0.00001 3.25837 R3 2.58371 0.00000 -0.00001 0.00001 -0.00000 2.58370 R4 2.57342 -0.00002 0.00004 -0.00003 0.00001 2.57344 R5 2.67915 -0.00001 0.00002 -0.00002 0.00000 2.67915 R6 1.84497 -0.00001 -0.00001 -0.00000 -0.00001 1.84496 R7 2.57118 -0.00001 0.00001 -0.00001 0.00000 2.57118 R8 2.54829 0.00001 -0.00002 0.00001 -0.00001 2.54828 R9 2.75293 0.00000 -0.00002 0.00000 -0.00001 2.75291 R10 2.49763 -0.00000 0.00002 -0.00000 0.00002 2.49765 R11 2.57374 0.00001 -0.00004 0.00001 -0.00003 2.57371 R12 2.50290 -0.00001 0.00002 -0.00001 0.00001 2.50292 R13 2.46256 0.00002 0.00002 0.00001 0.00003 2.46259 R14 2.61647 -0.00000 -0.00000 -0.00001 -0.00001 2.61646 R15 2.18618 0.00002 -0.00001 0.00000 -0.00001 2.18618 R16 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04013 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R19 2.05800 -0.00001 0.00001 -0.00000 0.00000 2.05801 R20 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R21 2.97691 0.00002 -0.00008 0.00004 -0.00004 2.97687 R22 2.89672 -0.00000 0.00004 -0.00002 0.00002 2.89674 R23 2.91476 -0.00000 0.00002 -0.00001 0.00001 2.91477 R24 2.85502 -0.00000 0.00002 -0.00001 0.00000 2.85502 R25 2.06108 -0.00001 0.00001 -0.00000 0.00000 2.06108 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06298 -0.00000 -0.00001 0.00000 -0.00000 2.06297 R28 2.06179 -0.00000 0.00000 -0.00000 0.00000 2.06179 R29 2.59125 -0.00000 0.00001 -0.00000 0.00000 2.59125 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78415 0.00001 -0.00000 0.00001 0.00001 2.78416 R32 2.69903 -0.00001 0.00001 -0.00000 0.00000 2.69904 R33 2.65553 0.00000 0.00001 -0.00000 0.00000 2.65553 R34 2.65363 0.00001 -0.00001 0.00000 -0.00000 2.65362 R35 2.61849 0.00000 -0.00001 0.00001 -0.00001 2.61848 R36 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R37 2.65353 0.00001 0.00001 0.00000 0.00001 2.65354 R38 2.04588 -0.00000 0.00000 -0.00000 0.00000 2.04589 R39 2.65051 0.00000 -0.00001 0.00000 -0.00001 2.65050 R40 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R41 2.04619 -0.00000 0.00000 -0.00000 0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.64335 -0.00000 -0.00001 -0.00000 -0.00002 2.64333 R44 2.63836 -0.00000 0.00003 -0.00000 0.00002 2.63838 R45 2.61559 0.00000 0.00001 0.00000 0.00001 2.61561 R46 2.04136 0.00000 -0.00001 0.00001 -0.00000 2.04136 R47 2.61539 0.00001 -0.00003 0.00001 -0.00002 2.61537 R48 2.63106 -0.00001 0.00002 -0.00001 0.00002 2.63108 R49 2.04494 0.00000 -0.00000 0.00000 -0.00000 2.04493 R50 2.61631 0.00000 -0.00002 0.00000 -0.00002 2.61630 R51 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04553 A1 1.55962 0.00000 0.00001 -0.00000 0.00001 1.55963 A2 1.87233 0.00000 0.00002 -0.00001 0.00001 1.87234 A3 1.90610 0.00000 -0.00001 0.00000 -0.00000 1.90610 A4 2.11764 -0.00001 -0.00002 -0.00003 -0.00005 2.11759 A5 2.25941 0.00001 0.00003 0.00003 0.00006 2.25946 A6 1.79548 -0.00000 0.00001 -0.00000 0.00001 1.79549 A7 1.79328 -0.00000 0.00002 -0.00000 0.00002 1.79330 A8 1.96685 -0.00000 -0.00001 -0.00001 -0.00002 1.96683 A9 2.00193 0.00000 -0.00002 0.00000 -0.00002 2.00192 A10 2.12607 -0.00000 -0.00002 0.00000 -0.00002 2.12606 A11 2.15515 -0.00000 0.00004 -0.00000 0.00004 2.15519 A12 1.92797 -0.00000 -0.00001 0.00000 -0.00001 1.92796 A13 2.15058 -0.00001 0.00006 -0.00003 0.00003 2.15061 A14 2.20458 0.00001 -0.00005 0.00002 -0.00003 2.20455 A15 1.98769 -0.00001 -0.00002 -0.00004 -0.00006 1.98763 A16 1.89024 0.00001 0.00005 0.00003 0.00008 1.89033 A17 1.85604 0.00000 -0.00004 -0.00001 -0.00005 1.85598 A18 1.92816 0.00000 0.00004 0.00002 0.00006 1.92822 A19 1.90787 0.00000 -0.00004 -0.00000 -0.00004 1.90783 A20 1.89037 -0.00000 0.00001 0.00000 0.00001 1.89038 A21 1.91394 -0.00000 -0.00006 0.00000 -0.00006 1.91388 A22 1.92420 -0.00000 0.00004 -0.00001 0.00003 1.92422 A23 1.86743 -0.00000 0.00002 -0.00006 -0.00004 1.86739 A24 1.89974 0.00000 0.00002 0.00003 0.00005 1.89979 A25 1.92526 0.00000 0.00002 0.00002 0.00004 1.92531 A26 1.93323 0.00000 -0.00003 0.00001 -0.00002 1.93321 A27 1.96059 -0.00000 0.00002 -0.00002 0.00000 1.96059 A28 1.93496 -0.00001 0.00004 -0.00003 0.00001 1.93498 A29 1.87854 0.00001 -0.00001 0.00002 0.00000 1.87854 A30 1.91317 0.00001 -0.00005 0.00002 -0.00003 1.91315 A31 1.89222 -0.00000 -0.00001 -0.00000 -0.00001 1.89222 A32 1.88189 -0.00000 0.00001 0.00001 0.00001 1.88191 A33 1.93605 0.00001 -0.00003 0.00002 -0.00001 1.93605 A34 1.91785 -0.00000 0.00000 -0.00001 -0.00001 1.91784 A35 1.93333 -0.00000 0.00002 -0.00001 0.00001 1.93334 A36 1.89229 -0.00000 0.00000 -0.00000 0.00000 1.89229 A37 1.89658 0.00000 -0.00001 0.00001 -0.00001 1.89657 A38 1.88652 0.00000 0.00002 -0.00001 0.00001 1.88653 A39 1.97977 0.00000 0.00001 0.00000 0.00001 1.97979 A40 2.13685 0.00001 0.00008 0.00001 0.00009 2.13694 A41 2.16628 -0.00001 -0.00009 -0.00001 -0.00010 2.16618 A42 1.93150 0.00000 -0.00001 -0.00000 -0.00002 1.93148 A43 2.09930 0.00000 -0.00002 0.00001 -0.00001 2.09929 A44 2.25228 -0.00000 0.00004 -0.00001 0.00003 2.25231 A45 1.98700 0.00000 0.00000 0.00001 0.00001 1.98700 A46 2.09011 0.00000 -0.00002 0.00002 0.00000 2.09011 A47 2.20599 -0.00001 0.00002 -0.00003 -0.00001 2.20598 A48 2.11561 -0.00000 0.00001 -0.00001 -0.00001 2.11561 A49 2.09836 -0.00000 0.00000 0.00000 0.00001 2.09837 A50 2.06921 0.00000 -0.00001 0.00001 0.00000 2.06921 A51 2.11160 -0.00000 0.00000 -0.00001 -0.00000 2.11160 A52 2.10064 -0.00000 0.00001 -0.00001 0.00000 2.10064 A53 2.07089 0.00000 -0.00002 0.00002 -0.00000 2.07089 A54 2.09224 -0.00000 0.00001 -0.00000 0.00000 2.09225 A55 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09687 A56 2.09406 0.00000 -0.00001 0.00000 -0.00001 2.09405 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A58 2.09740 -0.00000 0.00001 -0.00001 0.00001 2.09741 A59 2.08977 0.00001 -0.00002 0.00001 -0.00001 2.08976 A60 2.09231 -0.00000 0.00001 -0.00001 0.00001 2.09232 A61 2.09389 0.00000 -0.00001 0.00000 -0.00000 2.09388 A62 2.09698 0.00000 -0.00001 0.00000 -0.00000 2.09698 A63 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11122 A64 2.08560 -0.00000 0.00001 -0.00001 0.00000 2.08560 A65 2.08634 0.00000 -0.00001 0.00001 -0.00000 2.08634 A66 2.10081 -0.00001 0.00002 -0.00003 -0.00001 2.10080 A67 2.14911 0.00001 -0.00003 0.00003 0.00000 2.14911 A68 2.03323 0.00000 0.00001 0.00000 0.00001 2.03324 A69 2.09278 0.00001 -0.00003 0.00001 -0.00001 2.09277 A70 2.09091 -0.00000 -0.00001 -0.00000 -0.00001 2.09090 A71 2.09949 -0.00000 0.00003 -0.00001 0.00002 2.09952 A72 2.06414 0.00000 -0.00002 0.00001 -0.00001 2.06413 A73 2.07132 0.00001 -0.00002 0.00001 -0.00000 2.07131 A74 2.14773 -0.00001 0.00003 -0.00002 0.00001 2.14774 A75 2.05488 0.00000 -0.00001 0.00001 0.00000 2.05488 A76 2.10828 -0.00000 0.00000 -0.00001 -0.00001 2.10827 A77 2.12003 -0.00000 0.00001 -0.00000 0.00001 2.12003 A78 2.08072 0.00000 -0.00001 0.00000 -0.00000 2.08071 A79 2.11672 -0.00000 0.00001 -0.00000 0.00000 2.11672 A80 2.08575 0.00000 -0.00000 0.00000 -0.00000 2.08575 A81 2.08220 0.00001 -0.00002 0.00002 0.00000 2.08220 A82 2.04395 -0.00000 0.00002 -0.00001 0.00000 2.04396 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14142 -0.00001 0.00007 -0.00007 -0.00000 3.14142 A85 3.14177 0.00001 -0.00011 0.00029 0.00018 3.14195 D1 -0.00104 -0.00000 0.00001 -0.00001 0.00000 -0.00103 D2 3.11613 0.00000 -0.00000 0.00007 0.00006 3.11619 D3 0.00591 -0.00000 -0.00000 -0.00002 -0.00002 0.00589 D4 -3.12119 0.00000 -0.00001 0.00003 0.00001 -3.12117 D5 1.32452 0.00001 0.00032 0.00014 0.00046 1.32498 D6 -0.76691 0.00000 0.00031 0.00011 0.00041 -0.76650 D7 -2.87048 0.00000 0.00032 0.00014 0.00045 -2.87002 D8 -0.00433 0.00001 -0.00015 0.00058 0.00042 -0.00390 D9 -3.13764 0.00001 -0.00003 0.00036 0.00032 -3.13732 D10 0.00422 -0.00001 0.00013 -0.00048 -0.00035 0.00387 D11 -3.12651 -0.00000 -0.00000 -0.00020 -0.00020 -3.12671 D12 3.13666 -0.00001 0.00000 -0.00024 -0.00024 3.13642 D13 0.00593 -0.00000 -0.00013 0.00004 -0.00009 0.00584 D14 -1.61127 0.00000 -0.00077 -0.00005 -0.00082 -1.61209 D15 2.51943 -0.00000 -0.00084 -0.00008 -0.00092 2.51851 D16 0.49099 -0.00000 -0.00086 -0.00009 -0.00094 0.49005 D17 1.54045 -0.00000 -0.00063 -0.00032 -0.00095 1.53950 D18 -0.61204 -0.00000 -0.00070 -0.00035 -0.00105 -0.61309 D19 -2.64048 -0.00001 -0.00071 -0.00036 -0.00107 -2.64155 D20 0.00318 -0.00001 0.00013 -0.00050 -0.00037 0.00281 D21 3.13742 -0.00000 0.00004 -0.00012 -0.00008 3.13734 D22 -0.00076 0.00001 -0.00005 0.00023 0.00017 -0.00059 D23 -3.13486 -0.00000 0.00004 -0.00017 -0.00012 -3.13499 D24 -0.00211 0.00000 -0.00005 0.00016 0.00011 -0.00200 D25 3.12820 -0.00000 0.00009 -0.00013 -0.00004 3.12816 D26 -0.00416 0.00000 -0.00002 0.00003 0.00001 -0.00414 D27 -3.12085 -0.00000 -0.00000 -0.00004 -0.00005 -3.12090 D28 0.00896 -0.00000 0.00002 -0.00005 -0.00003 0.00893 D29 3.13710 -0.00000 0.00002 -0.00002 0.00000 3.13710 D30 0.95985 -0.00000 -0.00011 0.00003 -0.00008 0.95977 D31 3.06617 -0.00000 -0.00009 0.00004 -0.00005 3.06612 D32 -1.09256 0.00000 -0.00011 0.00009 -0.00001 -1.09257 D33 3.09158 -0.00000 -0.00003 0.00006 0.00003 3.09162 D34 -1.08528 0.00000 -0.00001 0.00007 0.00006 -1.08522 D35 1.03918 0.00000 -0.00003 0.00012 0.00010 1.03927 D36 -1.11307 -0.00000 -0.00002 0.00007 0.00006 -1.11302 D37 0.99325 0.00000 0.00000 0.00008 0.00008 0.99333 D38 3.11771 0.00000 -0.00002 0.00013 0.00012 3.11782 D39 -1.09340 0.00000 -0.00001 0.00005 0.00004 -1.09336 D40 1.05380 0.00000 -0.00002 0.00004 0.00002 1.05382 D41 3.10810 0.00000 -0.00000 0.00005 0.00004 3.10815 D42 3.08978 -0.00000 0.00004 0.00003 0.00006 3.08985 D43 -1.04620 0.00000 0.00002 0.00002 0.00004 -1.04616 D44 1.00810 0.00000 0.00004 0.00003 0.00007 1.00817 D45 0.97018 -0.00001 0.00002 -0.00003 -0.00001 0.97017 D46 3.11738 -0.00000 0.00001 -0.00004 -0.00003 3.11735 D47 -1.11150 -0.00000 0.00003 -0.00003 -0.00000 -1.11151 D48 -0.01648 -0.00000 0.00015 -0.00006 0.00009 -0.01639 D49 3.13475 -0.00000 0.00012 -0.00007 0.00005 3.13480 D50 2.06441 -0.00000 0.00010 -0.00008 0.00001 2.06443 D51 -1.06755 -0.00000 0.00007 -0.00009 -0.00002 -1.06757 D52 -2.11427 0.00000 0.00011 -0.00002 0.00009 -2.11418 D53 1.03696 0.00000 0.00008 -0.00002 0.00006 1.03702 D54 1.03416 -0.00000 -0.00000 0.00002 0.00002 1.03418 D55 3.12633 -0.00000 -0.00002 0.00002 0.00001 3.12634 D56 -1.07359 -0.00000 0.00002 0.00000 0.00002 -1.07356 D57 -1.12523 0.00000 -0.00004 0.00005 0.00001 -1.12522 D58 0.96693 0.00000 -0.00005 0.00006 0.00000 0.96694 D59 3.05020 0.00000 -0.00001 0.00003 0.00002 3.05022 D60 3.10783 0.00000 -0.00001 0.00003 0.00002 3.10784 D61 -1.08319 0.00000 -0.00003 0.00004 0.00001 -1.08319 D62 1.00007 -0.00000 0.00001 0.00001 0.00002 1.00010 D63 2.32367 -0.00000 -0.00037 -0.00015 -0.00053 2.32315 D64 -0.84499 0.00000 -0.00039 -0.00007 -0.00046 -0.84545 D65 -1.78516 -0.00000 -0.00035 -0.00018 -0.00053 -1.78569 D66 1.32936 -0.00000 -0.00037 -0.00009 -0.00046 1.32890 D67 0.27142 -0.00000 -0.00038 -0.00017 -0.00055 0.27087 D68 -2.89724 -0.00000 -0.00040 -0.00008 -0.00048 -2.89772 D69 -0.00954 0.00000 -0.00001 0.00004 0.00003 -0.00951 D70 -3.13663 0.00000 -0.00001 0.00001 -0.00001 -3.13663 D71 3.11593 0.00000 0.00000 -0.00001 -0.00001 3.11593 D72 -0.01115 0.00000 0.00000 -0.00004 -0.00004 -0.01119 D73 2.94381 -0.00000 0.00058 -0.00043 0.00015 2.94396 D74 -0.20104 -0.00000 0.00058 -0.00044 0.00015 -0.20090 D75 -0.21307 -0.00000 0.00059 -0.00040 0.00019 -0.21288 D76 2.92527 -0.00000 0.00058 -0.00040 0.00018 2.92545 D77 3.13203 -0.00000 0.00001 -0.00002 -0.00001 3.13202 D78 -0.02095 -0.00000 0.00004 -0.00005 -0.00001 -0.02096 D79 -0.00636 -0.00000 0.00001 -0.00001 -0.00000 -0.00636 D80 3.12385 0.00000 0.00004 -0.00004 -0.00001 3.12384 D81 -3.13357 0.00000 -0.00001 0.00002 0.00001 -3.13356 D82 0.00076 0.00000 -0.00000 0.00001 0.00001 0.00077 D83 0.00485 0.00000 -0.00001 0.00001 0.00000 0.00486 D84 3.13918 0.00000 -0.00001 0.00001 0.00000 3.13918 D85 0.00386 0.00000 -0.00001 0.00001 -0.00000 0.00386 D86 3.13909 -0.00000 0.00002 -0.00001 0.00000 3.13909 D87 -3.12654 0.00000 -0.00004 0.00004 0.00000 -3.12654 D88 0.00869 -0.00000 -0.00001 0.00002 0.00001 0.00870 D89 3.14019 -0.00000 0.00002 -0.00001 0.00002 3.14020 D90 0.00025 -0.00000 0.00001 -0.00000 0.00001 0.00026 D91 0.00494 -0.00000 -0.00000 0.00001 0.00001 0.00496 D92 -3.13499 -0.00000 -0.00002 0.00002 -0.00000 -3.13499 D93 3.14152 0.00000 -0.00002 0.00001 -0.00001 3.14151 D94 0.00220 0.00000 -0.00003 0.00001 -0.00002 0.00219 D95 -0.00173 0.00000 -0.00000 0.00000 -0.00000 -0.00174 D96 -3.14105 0.00000 -0.00001 0.00000 -0.00001 -3.14106 D97 -0.00087 -0.00000 0.00001 -0.00001 -0.00000 -0.00087 D98 -3.13519 -0.00000 0.00000 -0.00000 0.00000 -3.13519 D99 3.13844 -0.00000 0.00001 -0.00001 0.00000 3.13844 D100 0.00412 -0.00000 0.00001 -0.00000 0.00000 0.00412 D101 -3.13327 -0.00000 -0.00002 -0.00001 -0.00003 -3.13330 D102 0.01091 0.00000 -0.00005 0.00000 -0.00005 0.01087 D103 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D104 -3.13969 0.00000 -0.00003 0.00001 -0.00002 -3.13971 D105 -0.00634 -0.00000 0.00002 -0.00002 -0.00000 -0.00634 D106 3.13466 -0.00000 0.00002 0.00001 0.00003 3.13468 D107 -3.13864 -0.00000 -0.00000 -0.00003 -0.00004 -3.13868 D108 0.00235 -0.00000 -0.00001 -0.00000 -0.00001 0.00234 D109 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D110 -0.00117 -0.00000 0.00001 -0.00001 0.00000 -0.00117 D111 -0.00360 -0.00000 0.00003 -0.00000 0.00002 -0.00358 D112 3.13782 -0.00000 0.00004 -0.00001 0.00002 3.13784 D113 -3.14034 0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D114 0.00116 -0.00000 0.00001 -0.00001 -0.00000 0.00116 D115 0.00143 0.00000 -0.00001 0.00001 -0.00001 0.00142 D116 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D117 0.00019 -0.00000 0.00001 -0.00001 0.00000 0.00019 D118 -3.14091 -0.00000 0.00002 -0.00001 0.00001 -3.14090 D119 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00077 0.00000 0.00000 0.00001 0.00001 0.00078 D121 3.13888 0.00000 -0.00000 0.00003 0.00003 3.13891 D122 -0.00213 0.00000 0.00000 0.00000 0.00001 -0.00212 D123 -0.00320 0.00000 -0.00001 0.00003 0.00002 -0.00318 D124 3.13898 0.00000 -0.00001 0.00000 -0.00001 3.13897 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002919 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-3.038964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934834 8.079719 6.766637 2 9 0 -1.990227 10.803464 2.725777 3 9 0 2.429185 9.269664 -0.052549 4 8 0 1.111646 8.452691 4.496209 5 7 0 1.109547 11.302204 5.050788 6 7 0 2.129285 11.115190 5.931937 7 7 0 2.618545 12.803630 4.512058 8 7 0 -0.482262 7.376103 6.522615 9 7 0 3.724326 4.027115 11.955147 10 6 0 3.006091 12.034403 5.567046 11 6 0 1.423302 12.314894 4.217449 12 6 0 -0.094025 10.482950 5.100173 13 6 0 -0.037931 9.220540 4.181754 14 6 0 -1.342468 8.367305 4.409177 15 6 0 -1.404880 7.134193 3.484713 16 6 0 -1.453092 7.927005 5.850167 17 6 0 -2.152234 7.347281 8.117242 18 6 0 -0.849858 7.042585 7.815160 19 6 0 2.953842 4.537302 11.259141 20 6 0 0.129149 6.404018 8.712062 21 6 0 -0.124800 6.265917 10.087255 22 6 0 0.794458 5.654450 10.924552 23 6 0 2.002277 5.166846 10.399984 24 6 0 2.270783 5.302426 9.030033 25 6 0 1.342164 5.914845 8.201000 26 6 0 0.089730 9.636984 2.712052 27 6 0 1.211972 9.262346 1.965838 28 6 0 1.322096 9.651919 0.642248 29 6 0 0.361007 10.409456 -0.004195 30 6 0 -0.762075 10.790744 0.725070 31 6 0 -0.871531 10.402736 2.049557 32 1 0 3.948176 12.157596 6.079695 33 1 0 0.765875 12.662625 3.436258 34 1 0 0.925975 7.981054 5.330633 35 1 0 -2.198088 9.006792 4.188835 36 1 0 -2.694929 7.176108 9.032816 37 1 0 -1.043249 6.647241 10.515029 38 1 0 0.585777 5.557405 11.982445 39 1 0 3.200720 4.927368 8.621374 40 1 0 1.552297 6.011119 7.144506 41 1 0 1.988087 8.667772 2.425231 42 1 0 0.484043 10.692691 -1.041331 43 1 0 -1.549168 11.383002 0.276281 44 1 0 -0.945049 11.108958 4.835786 45 1 0 -0.208817 10.169551 6.136138 46 1 0 -0.546290 6.481160 3.647658 47 1 0 -2.314376 6.564912 3.685961 48 1 0 -1.419529 7.436734 2.436549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963832 0.000000 3 F 8.757281 5.440849 0.000000 4 O 4.654885 4.275767 4.805680 0.000000 5 N 5.448447 3.906791 5.649488 2.902979 0.000000 6 N 5.962895 5.229438 6.269767 3.191520 1.360611 7 N 7.631414 5.332189 5.775848 4.604527 2.195810 8 N 2.563149 5.332612 7.436053 2.793905 4.484909 9 N 9.364221 12.796730 13.166111 9.058012 10.365046 10 C 7.236929 5.878028 6.289392 4.190976 2.097503 11 C 6.590024 4.020160 5.340235 3.884771 1.348494 12 C 4.077110 3.055498 5.864230 2.437287 1.456778 13 C 4.046621 2.904648 4.900857 1.417745 2.530860 14 C 2.859362 3.031221 5.911567 2.457141 3.877844 15 C 3.742433 3.792383 5.636711 3.015703 5.113438 16 C 1.748942 4.280694 7.191444 2.947445 4.312551 17 C 1.724257 6.406196 9.561927 4.998672 5.973590 18 C 2.553855 6.430123 8.809816 4.105038 5.442920 19 C 8.210226 11.684473 12.272932 8.028774 9.365307 20 C 3.997580 7.725444 9.503710 4.789131 6.193411 21 C 4.713033 8.846498 10.879383 6.129485 7.228680 22 C 6.089155 10.074063 11.672141 7.018145 8.154601 23 C 6.786833 10.324970 11.237029 6.815025 8.188619 24 C 6.319396 9.389424 9.912486 5.641217 7.292476 25 C 5.003678 8.061111 8.975384 4.496586 6.245126 26 C 5.292705 2.384761 3.640191 2.372779 3.046748 27 C 6.453083 3.634093 2.357021 2.658643 3.699787 28 C 7.622428 4.079048 1.361803 4.041714 4.712095 29 C 7.882538 3.624402 2.361954 4.964476 5.187501 30 C 6.969295 2.347626 3.619740 4.816515 4.740927 31 C 5.648405 1.367237 4.073994 3.704291 3.706899 32 H 8.029745 6.953206 6.946359 4.927439 3.138178 33 H 6.766809 3.399612 5.143011 4.355066 2.139057 34 H 4.120400 4.822397 5.735748 0.976308 3.337971 35 H 2.836780 2.326322 6.282523 3.369844 4.117320 36 H 2.451455 7.309792 10.638768 6.058092 6.881516 37 H 4.436274 8.879381 11.428412 6.642998 7.494074 38 H 6.779486 10.947276 12.728712 8.043815 9.018034 39 H 7.142996 9.809817 9.730763 5.814561 7.600041 40 H 4.955425 7.418977 7.948878 3.628902 5.707475 41 H 6.590050 4.525317 2.587709 2.259061 3.821729 42 H 8.915195 4.508368 2.605048 6.006316 6.154402 43 H 7.413264 2.555470 4.516815 5.785711 5.465456 44 H 4.106546 2.374419 6.218062 3.376546 2.074834 45 H 3.492291 3.899465 6.787393 2.716726 2.049140 46 H 4.241293 4.649423 5.506427 2.712144 5.287063 47 H 3.488577 4.358021 6.617666 3.994726 6.002327 48 H 4.632412 3.426985 4.936379 3.417779 5.307761 6 7 8 9 10 6 N 0.000000 7 N 2.259704 0.000000 8 N 4.598896 6.566231 0.000000 9 N 9.437374 11.560690 7.643527 0.000000 10 C 1.321699 1.361947 5.897583 10.268416 0.000000 11 C 2.208432 1.324486 5.773788 11.569528 2.098883 12 C 2.456556 3.617937 3.438978 10.161116 3.497956 13 C 3.368926 4.472639 3.013139 10.077295 4.370690 14 C 4.682172 5.948208 2.487781 10.072304 5.805018 15 C 5.858973 7.027510 3.184116 10.378388 6.914104 16 C 4.796314 6.492321 1.303147 8.904245 6.069200 17 C 6.107708 8.095025 2.309215 7.764469 7.421653 18 C 5.385901 7.491992 1.384570 6.867001 6.696314 19 C 8.504564 10.675567 6.503866 1.156875 9.413247 20 C 5.824498 8.049358 2.472337 5.393752 7.061810 21 C 6.772224 9.019449 3.750594 4.828770 7.969330 22 C 7.518487 9.775385 4.896035 3.506347 8.619629 23 C 7.440589 9.662708 5.107616 2.585144 8.457439 24 C 6.588357 8.763624 4.262222 3.506494 7.606082 25 C 5.728158 7.917879 2.877635 4.830304 6.866977 26 C 4.088097 4.434250 4.467567 11.406828 4.733263 27 C 4.472632 4.582835 5.214648 11.554474 4.885884 28 C 5.547389 5.156500 6.558488 12.860436 5.724134 29 C 6.233982 5.587942 7.246488 13.966820 6.377747 30 C 5.964620 5.460913 6.734211 13.856013 6.260231 31 C 4.958363 4.899881 5.414821 12.644808 5.483705 32 H 2.101621 2.154708 6.533578 10.033732 1.079588 33 H 3.237570 2.147002 6.247461 12.485830 3.154915 34 H 3.410620 5.176108 1.941628 8.206619 4.562062 35 H 5.119560 6.141694 3.324114 10.963018 6.176518 36 H 6.957360 8.963217 3.352164 7.724183 8.253256 37 H 7.143687 9.345883 4.096989 5.627501 8.360695 38 H 8.359428 10.604085 5.853043 3.491851 9.432221 39 H 6.831558 8.902860 4.895452 3.492658 7.738007 40 H 5.277763 7.362396 2.527718 5.638816 6.393892 41 H 4.278642 4.675216 4.955763 10.741020 4.716093 42 H 7.177171 6.312867 8.315454 14.961209 7.199414 43 H 6.751976 6.109813 7.497348 14.775477 7.011911 44 H 3.263911 3.959282 4.122351 11.074334 4.123433 45 H 2.530346 4.191656 2.833283 9.330595 3.759944 46 H 5.818150 7.122991 3.011711 9.657892 6.866002 47 H 6.745039 7.996108 3.472935 10.549207 7.858828 48 H 6.192161 7.029748 4.192622 11.344093 7.108072 11 12 13 14 15 11 C 0.000000 12 C 2.537223 0.000000 13 C 3.422207 1.562152 0.000000 14 C 4.823868 2.551869 1.575293 0.000000 15 C 5.947703 3.942363 2.589838 1.542432 0.000000 16 C 5.494814 2.990386 2.541557 1.510812 2.495245 17 C 7.257411 4.813663 4.844320 3.930129 4.697262 18 C 6.775546 4.447309 4.313276 3.687583 4.366831 19 C 10.602779 9.086975 8.998490 8.947022 9.283536 20 C 7.537562 5.452819 5.337078 4.953279 5.496506 21 C 8.569794 6.531104 6.603960 6.175688 6.781303 22 C 9.473236 7.617560 7.673017 7.374019 7.897970 23 C 9.468555 7.793808 7.698134 7.570999 7.956139 24 C 8.547157 6.919100 6.647374 6.618261 6.900467 25 C 7.538959 5.704854 5.383923 5.253545 5.592533 26 C 3.349005 2.540186 1.532889 2.558029 3.015763 27 C 3.799008 3.608262 2.544463 3.646391 3.699180 28 C 4.459119 4.750695 3.816264 4.789561 4.674928 29 C 4.751994 5.125137 4.369765 5.152675 5.100802 30 C 4.392677 4.436502 3.865048 4.447759 4.625926 31 C 3.690848 3.149160 2.576576 3.151598 3.609364 32 H 3.141289 4.483670 5.302597 6.719215 7.786124 33 H 1.078604 2.873852 3.612454 4.882771 5.939536 34 H 4.502075 2.711641 1.945601 2.478731 3.091517 35 H 4.904979 2.727024 2.170718 1.090678 2.152114 36 H 8.158107 5.758958 5.896791 4.962473 5.696265 37 H 8.824153 6.703310 6.909624 6.350557 7.056433 38 H 10.327646 8.490513 8.640506 8.304701 8.869072 39 H 8.782330 7.356541 6.973551 7.086348 7.243405 40 H 6.951395 5.185263 4.648345 4.627451 4.837383 41 H 4.102746 3.845175 2.737823 3.888305 3.871252 42 H 5.582876 6.172213 5.451633 6.200935 6.059374 43 H 5.023624 5.118346 4.713046 5.120350 5.326090 44 H 2.728683 1.089050 2.194709 2.802962 4.223222 45 H 3.308727 1.088402 2.179321 2.741468 4.204048 46 H 6.183560 4.281199 2.836881 2.184344 1.090954 47 H 6.878590 4.720272 3.532756 2.171697 1.091679 48 H 5.920282 4.258084 2.852458 2.182467 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442234 0.000000 18 C 2.237697 1.371232 0.000000 19 C 7.756814 6.621142 5.710129 0.000000 20 C 3.607412 2.539343 1.473314 4.236878 0.000000 21 C 4.740938 3.026680 2.508254 3.720142 1.405247 22 C 5.997114 4.407909 3.781404 2.454161 2.428910 23 C 6.344989 5.217775 4.281867 1.428269 2.808609 24 C 5.555827 4.957590 3.773919 2.453754 2.429240 25 C 4.169972 3.777526 2.495121 3.721203 1.404236 26 C 3.892569 6.283727 5.801332 10.356768 6.815699 27 C 4.896296 7.268090 6.587340 10.570035 7.406354 28 C 6.148123 8.559081 7.935785 11.897072 8.780312 29 C 6.612645 9.036096 8.599089 12.964094 9.595334 30 C 5.911440 8.272496 8.020336 12.801572 9.155855 31 C 4.572974 6.913234 6.673325 11.569496 7.834544 32 H 6.864713 8.031546 7.224702 9.267375 7.390398 33 H 5.759936 7.660278 7.305493 11.489368 8.210341 34 H 2.435734 4.200266 3.194868 7.149747 3.815238 35 H 2.116833 4.264793 4.338902 9.823846 5.714022 36 H 3.497894 1.078005 2.214679 6.620305 2.945237 37 H 4.854555 2.733000 2.735505 4.580641 2.164339 38 H 6.883083 5.063611 4.651137 2.677967 3.408911 39 H 6.191557 5.896121 4.640184 2.677857 3.409292 40 H 3.791873 4.056488 2.698897 4.589846 2.153358 41 H 4.911276 7.161350 6.304482 9.799563 6.935739 42 H 7.674259 10.100553 9.671608 13.974632 10.660550 43 H 6.559067 8.839197 8.727139 13.702698 9.938281 44 H 3.378150 5.135704 5.041936 9.982360 6.189982 45 H 2.580506 3.958137 3.606656 8.244380 4.574806 46 H 2.786361 4.827671 4.216091 8.600243 5.109829 47 H 2.698313 4.502737 4.407183 9.445548 5.590920 48 H 3.448809 5.728449 5.423037 10.265048 6.545759 21 22 23 24 25 21 C 0.000000 22 C 1.385638 0.000000 23 C 2.414583 1.404193 0.000000 24 C 2.790135 2.427480 1.402584 0.000000 25 C 2.415200 2.790255 2.414701 1.387330 0.000000 26 C 8.111951 9.154364 9.096388 7.966321 6.749183 27 C 8.759165 9.666943 9.409172 8.167307 7.078133 28 C 10.137391 11.044634 10.760666 9.495949 8.432133 29 C 10.919812 11.926252 11.765444 10.552075 9.406882 30 C 10.417807 11.525353 11.527091 10.406357 9.170156 31 C 9.070583 10.202318 10.266594 9.198606 7.929809 32 H 8.207409 8.701120 8.445236 7.649281 7.089653 33 H 9.270758 10.256213 10.305769 9.366302 8.280545 34 H 5.164425 6.059894 5.897161 4.761210 3.561102 35 H 6.826587 8.097124 8.424169 7.558461 6.179886 36 H 2.923329 4.250874 5.288670 5.307446 4.310548 37 H 1.082565 2.128499 3.388220 3.872537 3.403135 38 H 2.144447 1.082637 2.159443 3.408959 3.872881 39 H 3.872932 3.409307 2.158024 1.082799 2.146172 40 H 3.396667 3.871729 3.393142 2.138616 1.081483 41 H 8.303000 9.096335 8.709383 7.418145 6.430811 42 H 11.992183 12.987016 12.796237 11.561997 10.439582 43 H 11.156550 12.316435 12.399304 11.322262 10.052946 44 H 7.190674 8.357668 8.657697 7.851694 6.598093 45 H 5.554886 6.657448 6.935156 6.181582 4.977121 46 H 6.456965 7.445418 7.335975 6.188318 4.961844 47 H 6.772016 7.930384 8.103467 7.153786 5.846234 48 H 7.847321 8.951227 8.959768 7.851605 6.570540 26 27 28 29 30 26 C 0.000000 27 C 1.398791 0.000000 28 C 2.408949 1.384119 0.000000 29 C 2.836953 2.433317 1.383995 0.000000 30 C 2.450475 2.787896 2.376458 1.392308 0.000000 31 C 1.396173 2.376654 2.712240 2.395222 1.384484 32 H 5.708075 5.726526 6.537626 7.275816 7.261319 33 H 3.183733 3.731358 4.144904 4.132482 3.631681 34 H 3.209109 3.611834 4.992961 5.888694 5.652882 35 H 2.795021 4.078668 5.038469 5.108614 4.152383 36 H 7.332278 8.340170 9.626410 10.072778 9.263917 37 H 8.432595 9.220275 10.587481 11.259675 10.634424 38 H 10.140475 10.698184 12.079209 12.933386 12.487315 39 H 8.171832 8.187998 9.461346 10.607436 10.603516 40 H 5.910385 6.124125 7.455722 8.477527 8.331284 41 H 2.150674 1.080239 2.142690 3.403376 3.867939 42 H 3.918913 3.408641 2.149413 1.082132 2.163930 43 H 3.415779 3.869842 3.372646 2.162227 1.082450 44 H 2.783474 4.037242 4.984845 5.061671 4.127073 45 H 3.478092 4.498118 5.726645 6.171381 5.474635 46 H 3.352478 3.695267 4.751533 5.439736 5.211583 47 H 4.020677 4.761313 5.658421 5.962838 5.388336 48 H 2.682324 3.237163 3.955132 4.238468 3.822407 31 32 33 34 35 31 C 0.000000 32 H 6.523122 0.000000 33 H 3.116270 4.167716 0.000000 34 H 4.456572 5.209443 5.052860 0.000000 35 H 2.878355 7.160969 4.766189 3.480749 0.000000 36 H 7.905809 8.812888 8.567409 5.240711 5.202154 37 H 9.262691 8.657397 9.463973 5.703934 6.849954 38 H 11.147343 9.471574 11.115481 7.087766 8.965966 39 H 9.473736 7.700326 9.625389 5.032737 8.089267 40 H 7.149808 6.682308 7.655855 2.750102 5.636971 41 H 3.365806 5.419956 4.298236 3.168757 4.555139 42 H 3.387512 8.053271 4.899884 6.939034 6.114795 43 H 2.136497 8.031214 4.120960 6.576174 4.623370 44 H 2.875279 5.156608 2.701818 3.678232 2.531354 45 H 4.146530 4.608265 3.801946 2.593475 3.016818 46 H 4.247172 7.637864 6.322735 2.692518 3.065963 47 H 4.414579 8.730843 6.836110 3.900035 2.495833 48 H 3.040927 8.023173 5.751986 3.764757 2.478254 36 37 38 39 40 36 H 0.000000 37 H 2.281382 0.000000 38 H 4.699313 2.448424 0.000000 39 H 6.323353 4.955317 4.304843 0.000000 40 H 4.791852 4.301387 4.954359 2.464336 0.000000 41 H 8.235039 8.872224 10.147965 7.338480 5.433164 42 H 11.133762 12.338871 14.000009 11.575282 9.490322 43 H 9.782006 11.292270 13.248769 11.570533 9.254660 44 H 6.012025 7.222905 9.178121 8.350457 6.128205 45 H 4.851000 5.681341 7.488831 6.729178 4.627191 46 H 5.839480 6.887332 8.461890 6.418116 4.105235 47 H 5.395112 6.946849 8.846333 7.579982 5.217219 48 H 6.723489 8.125683 9.933643 8.117615 5.747085 41 42 43 44 45 41 H 0.000000 42 H 4.287132 0.000000 43 H 4.950014 2.519241 0.000000 44 H 4.513696 6.062680 4.607510 0.000000 45 H 4.566460 7.229784 6.132449 1.765060 0.000000 46 H 3.563519 6.386329 6.033242 4.794495 4.462135 47 H 4.952034 6.871462 5.951929 4.883186 4.840471 48 H 3.623179 5.130350 4.500734 4.412109 4.756161 46 47 48 46 H 0.000000 47 H 1.770482 0.000000 48 H 1.772696 1.766877 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): 0.2256785 0.0705525 0.0648331 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 3100.7079833185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= -0.000797 0.000220 -0.000167 Rot= 1.000000 -0.000006 -0.000010 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3550. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2483 621. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1040. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3625 1040. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705799 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003018 0.000002754 0.000004031 2 9 -0.000003112 0.000003827 0.000001190 3 9 -0.000019914 0.000005831 0.000012681 4 8 -0.000005080 0.000001633 0.000007133 5 7 0.000021834 -0.000007612 -0.000006942 6 7 -0.000012069 0.000015837 0.000021209 7 7 -0.000006265 0.000011723 -0.000013135 8 7 0.000005885 -0.000000990 0.000008189 9 7 0.000013229 -0.000014382 0.000013168 10 6 -0.000002499 -0.000032847 -0.000005261 11 6 0.000020105 0.000025591 0.000001433 12 6 -0.000006540 -0.000005371 -0.000001301 13 6 0.000024050 0.000008661 -0.000004924 14 6 -0.000037601 -0.000014902 0.000001911 15 6 0.000012814 0.000004441 -0.000001844 16 6 0.000007133 0.000009277 -0.000007723 17 6 -0.000001120 -0.000000396 -0.000000838 18 6 -0.000000140 0.000005512 -0.000009742 19 6 -0.000015612 0.000014453 -0.000024319 20 6 -0.000004849 -0.000001934 0.000005374 21 6 -0.000003848 0.000004386 0.000003446 22 6 0.000002855 -0.000005723 0.000011734 23 6 -0.000003122 -0.000003249 0.000002727 24 6 0.000012015 -0.000007031 -0.000005411 25 6 0.000005243 -0.000004041 -0.000003976 26 6 -0.000012453 0.000004502 0.000001695 27 6 -0.000013506 0.000009699 0.000000775 28 6 0.000040947 -0.000016235 -0.000016976 29 6 -0.000024059 0.000008072 0.000011508 30 6 0.000003893 0.000002339 -0.000010872 31 6 0.000010788 -0.000011316 0.000011381 32 1 0.000000341 -0.000001684 -0.000002919 33 1 -0.000002797 -0.000004273 0.000006355 34 1 0.000000435 -0.000003238 -0.000003784 35 1 0.000001552 -0.000006296 0.000002546 36 1 0.000002141 0.000001056 0.000001318 37 1 0.000002520 -0.000001210 -0.000002265 38 1 -0.000000531 0.000000074 -0.000003012 39 1 -0.000002850 -0.000001507 -0.000002339 40 1 -0.000002364 0.000000619 -0.000000869 41 1 0.000001809 -0.000003750 -0.000002863 42 1 -0.000001090 0.000001994 -0.000002412 43 1 0.000002232 0.000001683 0.000000373 44 1 0.000003190 -0.000002288 0.000005175 45 1 0.000002499 0.000000730 -0.000004202 46 1 -0.000006001 -0.000001489 -0.000001585 47 1 -0.000003065 0.000003676 0.000001307 48 1 -0.000004006 0.000003394 0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040947 RMS 0.000009953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023234 RMS 0.000004865 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.89D-08 DEPred=-3.04D-08 R= 6.21D-01 Trust test= 6.21D-01 RLast= 2.95D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00159 0.00232 0.00331 0.00370 Eigenvalues --- 0.00738 0.00846 0.01242 0.01521 0.01595 Eigenvalues --- 0.01761 0.01835 0.01892 0.02038 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02160 Eigenvalues --- 0.02162 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02259 0.02274 0.02285 0.02353 Eigenvalues --- 0.02423 0.02457 0.02511 0.02721 0.03672 Eigenvalues --- 0.04337 0.04477 0.04525 0.05056 0.05261 Eigenvalues --- 0.05431 0.05480 0.05621 0.05970 0.06190 Eigenvalues --- 0.07020 0.08142 0.08589 0.09719 0.12842 Eigenvalues --- 0.15614 0.15920 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16029 0.16099 0.16237 0.16909 0.17698 Eigenvalues --- 0.18211 0.19469 0.21384 0.22036 0.22197 Eigenvalues --- 0.22421 0.22956 0.23202 0.23372 0.23593 Eigenvalues --- 0.24080 0.24415 0.24705 0.24880 0.24968 Eigenvalues --- 0.25048 0.25166 0.25234 0.25443 0.25834 Eigenvalues --- 0.27125 0.27588 0.28252 0.28437 0.29319 Eigenvalues --- 0.30256 0.32165 0.34236 0.34601 0.34712 Eigenvalues --- 0.34800 0.34829 0.35048 0.35210 0.35535 Eigenvalues --- 0.35636 0.35647 0.35678 0.35702 0.35782 Eigenvalues --- 0.35797 0.36009 0.36141 0.36244 0.37050 Eigenvalues --- 0.37350 0.38073 0.41245 0.41467 0.42171 Eigenvalues --- 0.42426 0.42902 0.44006 0.45195 0.45957 Eigenvalues --- 0.46295 0.46416 0.46679 0.46723 0.47161 Eigenvalues --- 0.48046 0.48291 0.48671 0.49250 0.50676 Eigenvalues --- 0.51431 0.52595 0.53481 0.54265 0.59261 Eigenvalues --- 0.63582 0.66250 1.31941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.81598270D-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: 1.35013 -0.37939 -0.04628 0.07554 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042690 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30502 0.00000 -0.00002 0.00001 -0.00001 3.30501 R2 3.25837 -0.00000 0.00000 0.00000 0.00001 3.25838 R3 2.58370 0.00000 0.00000 0.00000 0.00001 2.58371 R4 2.57344 -0.00002 -0.00001 -0.00003 -0.00004 2.57339 R5 2.67915 -0.00000 -0.00001 -0.00001 -0.00002 2.67913 R6 1.84496 -0.00000 -0.00001 -0.00000 -0.00001 1.84495 R7 2.57118 -0.00001 -0.00000 -0.00001 -0.00001 2.57117 R8 2.54828 0.00001 0.00001 0.00001 0.00002 2.54830 R9 2.75291 0.00001 -0.00000 0.00002 0.00002 2.75293 R10 2.49765 -0.00001 0.00000 -0.00001 -0.00001 2.49764 R11 2.57371 0.00001 -0.00000 0.00001 0.00001 2.57372 R12 2.50292 -0.00001 -0.00000 -0.00001 -0.00001 2.50290 R13 2.46259 0.00001 0.00001 0.00001 0.00002 2.46261 R14 2.61646 -0.00000 -0.00001 -0.00001 -0.00001 2.61645 R15 2.18618 0.00002 0.00000 0.00001 0.00001 2.18619 R16 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95204 0.00000 0.00000 0.00001 0.00001 2.95205 R19 2.05801 -0.00000 -0.00000 -0.00001 -0.00001 2.05800 R20 2.05678 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97687 0.00002 0.00002 0.00004 0.00006 2.97693 R22 2.89674 -0.00000 0.00000 -0.00001 -0.00001 2.89673 R23 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R24 2.85502 -0.00001 -0.00000 -0.00001 -0.00001 2.85501 R25 2.06108 -0.00001 -0.00000 -0.00001 -0.00001 2.06107 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06160 R27 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R29 2.59125 -0.00000 -0.00000 -0.00000 -0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 0.00000 0.00000 2.03713 R31 2.78416 0.00001 0.00001 0.00000 0.00001 2.78417 R32 2.69904 -0.00001 -0.00000 -0.00001 -0.00001 2.69903 R33 2.65553 0.00000 0.00000 -0.00000 0.00000 2.65553 R34 2.65362 0.00001 0.00000 0.00001 0.00001 2.65363 R35 2.61848 0.00000 -0.00000 0.00001 0.00001 2.61848 R36 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R37 2.65354 0.00000 0.00000 0.00000 0.00001 2.65355 R38 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65050 0.00001 0.00000 0.00001 0.00001 2.65051 R40 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.63838 -0.00001 0.00000 -0.00001 -0.00001 2.63837 R45 2.61561 0.00000 0.00000 0.00000 0.00001 2.61561 R46 2.04136 0.00000 0.00000 0.00000 0.00001 2.04136 R47 2.61537 0.00001 0.00000 0.00001 0.00002 2.61539 R48 2.63108 -0.00001 -0.00000 -0.00001 -0.00001 2.63107 R49 2.04493 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61630 0.00001 -0.00000 0.00001 0.00001 2.61630 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55963 -0.00000 0.00000 0.00000 0.00000 1.55963 A2 1.87234 0.00000 0.00001 -0.00001 0.00001 1.87235 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11759 -0.00001 -0.00001 -0.00003 -0.00005 2.11754 A5 2.25946 0.00001 0.00001 0.00003 0.00004 2.25951 A6 1.79549 -0.00001 0.00000 -0.00000 -0.00000 1.79549 A7 1.79330 -0.00001 0.00000 -0.00001 -0.00001 1.79330 A8 1.96683 -0.00000 -0.00001 -0.00000 -0.00001 1.96682 A9 2.00192 0.00001 -0.00000 0.00001 0.00001 2.00192 A10 2.12606 -0.00000 -0.00000 0.00000 -0.00000 2.12605 A11 2.15519 -0.00001 0.00001 -0.00001 -0.00001 2.15518 A12 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A13 2.15061 -0.00001 -0.00001 -0.00003 -0.00004 2.15057 A14 2.20455 0.00001 0.00001 0.00003 0.00004 2.20459 A15 1.98763 0.00001 -0.00002 0.00002 0.00000 1.98763 A16 1.89033 -0.00000 0.00002 0.00002 0.00004 1.89037 A17 1.85598 -0.00000 -0.00001 -0.00004 -0.00004 1.85594 A18 1.92822 -0.00000 0.00001 0.00002 0.00003 1.92824 A19 1.90783 -0.00000 -0.00001 -0.00001 -0.00002 1.90780 A20 1.89038 0.00000 0.00000 -0.00001 -0.00001 1.89037 A21 1.91388 -0.00000 -0.00001 0.00000 -0.00001 1.91387 A22 1.92422 -0.00000 0.00000 -0.00003 -0.00002 1.92420 A23 1.86739 0.00000 -0.00001 0.00000 -0.00001 1.86738 A24 1.89979 0.00000 0.00002 0.00001 0.00002 1.89982 A25 1.92531 0.00000 0.00000 0.00001 0.00002 1.92532 A26 1.93321 -0.00000 -0.00001 0.00000 -0.00000 1.93321 A27 1.96059 -0.00000 -0.00001 -0.00002 -0.00002 1.96057 A28 1.93498 -0.00001 -0.00001 -0.00004 -0.00005 1.93493 A29 1.87854 0.00001 0.00001 0.00002 0.00003 1.87858 A30 1.91315 0.00001 0.00001 0.00003 0.00004 1.91319 A31 1.89222 -0.00000 -0.00001 -0.00001 -0.00001 1.89220 A32 1.88191 -0.00000 0.00000 0.00001 0.00001 1.88192 A33 1.93605 0.00001 0.00001 0.00003 0.00004 1.93609 A34 1.91784 -0.00000 -0.00001 -0.00002 -0.00003 1.91781 A35 1.93334 -0.00000 -0.00000 -0.00001 -0.00002 1.93332 A36 1.89229 -0.00000 0.00000 -0.00000 -0.00000 1.89229 A37 1.89657 0.00000 0.00000 0.00001 0.00001 1.89658 A38 1.88653 0.00000 -0.00000 -0.00001 -0.00001 1.88652 A39 1.97979 0.00000 0.00000 -0.00000 0.00000 1.97979 A40 2.13694 -0.00000 0.00002 -0.00000 0.00002 2.13696 A41 2.16618 0.00000 -0.00003 0.00001 -0.00002 2.16616 A42 1.93148 0.00000 -0.00001 -0.00001 -0.00001 1.93147 A43 2.09929 0.00000 0.00000 0.00001 0.00002 2.09930 A44 2.25231 -0.00000 0.00000 -0.00001 -0.00001 2.25230 A45 1.98700 0.00000 0.00001 0.00001 0.00002 1.98702 A46 2.09011 0.00000 0.00000 0.00000 0.00001 2.09012 A47 2.20598 -0.00000 -0.00001 -0.00002 -0.00003 2.20595 A48 2.11561 0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09837 -0.00000 -0.00000 -0.00001 -0.00001 2.09835 A50 2.06921 0.00000 0.00001 0.00001 0.00002 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00000 -0.00001 2.11159 A52 2.10064 -0.00000 -0.00000 -0.00001 -0.00001 2.10063 A53 2.07089 0.00000 0.00001 0.00002 0.00002 2.07091 A54 2.09225 -0.00000 -0.00000 -0.00001 -0.00001 2.09224 A55 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A56 2.09405 0.00000 0.00000 0.00001 0.00001 2.09407 A57 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09601 A58 2.09741 -0.00001 -0.00000 -0.00001 -0.00001 2.09739 A59 2.08976 0.00001 0.00001 0.00002 0.00002 2.08978 A60 2.09232 -0.00001 -0.00000 -0.00001 -0.00001 2.09231 A61 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A62 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A63 2.11122 0.00000 -0.00000 -0.00000 -0.00001 2.11122 A64 2.08560 -0.00000 -0.00000 -0.00001 -0.00001 2.08559 A65 2.08634 0.00000 0.00001 0.00001 0.00002 2.08636 A66 2.10080 -0.00000 -0.00000 -0.00000 -0.00001 2.10079 A67 2.14911 0.00000 0.00000 0.00001 0.00001 2.14912 A68 2.03324 -0.00000 0.00000 -0.00000 -0.00000 2.03324 A69 2.09277 0.00001 0.00000 0.00002 0.00002 2.09279 A70 2.09090 -0.00000 -0.00000 0.00000 -0.00000 2.09090 A71 2.09952 -0.00001 -0.00000 -0.00002 -0.00002 2.09949 A72 2.06413 0.00000 0.00000 0.00001 0.00001 2.06415 A73 2.07131 0.00001 0.00001 0.00002 0.00002 2.07133 A74 2.14774 -0.00001 -0.00001 -0.00002 -0.00003 2.14771 A75 2.05488 0.00000 0.00001 0.00001 0.00002 2.05490 A76 2.10827 -0.00000 -0.00001 -0.00001 -0.00001 2.10826 A77 2.12003 -0.00000 0.00000 -0.00001 -0.00001 2.12003 A78 2.08071 0.00000 -0.00000 0.00000 0.00000 2.08072 A79 2.11672 -0.00000 -0.00000 -0.00001 -0.00001 2.11671 A80 2.08575 0.00000 0.00000 0.00001 0.00001 2.08575 A81 2.08220 0.00000 0.00000 0.00001 0.00001 2.08222 A82 2.04396 -0.00000 -0.00000 -0.00001 -0.00001 2.04395 A83 2.15702 0.00000 -0.00000 -0.00000 -0.00000 2.15702 A84 3.14142 -0.00001 -0.00001 -0.00003 -0.00003 3.14139 A85 3.14195 0.00000 0.00008 -0.00000 0.00007 3.14203 D1 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D2 3.11619 0.00000 0.00002 0.00005 0.00007 3.11626 D3 0.00589 0.00000 -0.00000 -0.00001 -0.00001 0.00588 D4 -3.12117 0.00000 0.00001 0.00003 0.00004 -3.12113 D5 1.32498 0.00000 0.00012 0.00007 0.00019 1.32517 D6 -0.76650 0.00000 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-0.00636 -0.00000 -0.00001 -0.00003 -0.00003 -0.00640 D80 3.12384 0.00000 -0.00001 -0.00004 -0.00005 3.12379 D81 -3.13356 0.00000 0.00002 0.00002 0.00003 -3.13352 D82 0.00077 0.00000 0.00002 0.00002 0.00003 0.00080 D83 0.00486 0.00000 0.00001 0.00002 0.00003 0.00489 D84 3.13918 0.00000 0.00001 0.00002 0.00003 3.13921 D85 0.00386 0.00000 0.00000 0.00001 0.00002 0.00387 D86 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13909 D87 -3.12654 -0.00000 0.00001 0.00002 0.00003 -3.12651 D88 0.00870 -0.00000 0.00000 0.00001 0.00001 0.00871 D89 3.14020 -0.00000 0.00000 -0.00001 -0.00001 3.14019 D90 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00496 -0.00000 0.00001 0.00001 0.00001 0.00497 D92 -3.13499 0.00000 0.00001 0.00002 0.00002 -3.13496 D93 3.14151 0.00000 -0.00000 0.00001 0.00000 3.14151 D94 0.00219 0.00000 -0.00000 0.00001 0.00001 0.00220 D95 -0.00174 0.00000 -0.00000 -0.00000 -0.00001 -0.00174 D96 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00087 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D98 -3.13519 -0.00000 -0.00000 -0.00001 -0.00001 -3.13520 D99 3.13844 -0.00000 -0.00001 -0.00001 -0.00002 3.13843 D100 0.00412 -0.00000 -0.00000 -0.00001 -0.00001 0.00411 D101 -3.13330 0.00000 -0.00000 0.00002 0.00001 -3.13329 D102 0.01087 0.00000 0.00000 0.00003 0.00003 0.01089 D103 -0.00069 0.00000 0.00000 0.00001 0.00001 -0.00068 D104 -3.13971 0.00000 0.00000 0.00002 0.00002 -3.13968 D105 -0.00634 0.00000 -0.00001 0.00001 0.00000 -0.00633 D106 3.13468 -0.00000 0.00000 -0.00002 -0.00002 3.13467 D107 -3.13868 0.00000 -0.00001 0.00002 0.00001 -3.13867 D108 0.00234 -0.00000 -0.00000 -0.00001 -0.00001 0.00233 D109 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00001 -0.00117 D111 -0.00358 -0.00000 0.00000 -0.00002 -0.00002 -0.00359 D112 3.13784 -0.00000 -0.00000 -0.00001 -0.00002 3.13782 D113 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D114 0.00116 -0.00000 -0.00000 -0.00000 -0.00001 0.00115 D115 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D116 -3.14026 -0.00000 -0.00000 -0.00001 -0.00001 -3.14026 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14090 -0.00000 -0.00000 -0.00001 -0.00002 -3.14091 D119 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00001 -0.00001 0.00078 D121 3.13891 -0.00000 0.00001 -0.00002 -0.00001 3.13890 D122 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 D123 -0.00318 0.00000 0.00001 -0.00001 0.00000 -0.00318 D124 3.13897 0.00000 0.00000 0.00002 0.00002 3.13899 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.383287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934770 8.079789 6.766646 2 9 0 -1.990352 10.803401 2.725600 3 9 0 2.429297 9.269762 -0.052443 4 8 0 1.111587 8.452843 4.496227 5 7 0 1.109346 11.302236 5.050967 6 7 0 2.128731 11.115384 5.932552 7 7 0 2.618602 12.803493 4.512475 8 7 0 -0.482235 7.376068 6.522518 9 7 0 3.724325 4.026957 11.954996 10 6 0 3.005789 12.034357 5.567670 11 6 0 1.423413 12.314807 4.217588 12 6 0 -0.094261 10.483005 5.100128 13 6 0 -0.038031 9.220592 4.181714 14 6 0 -1.342512 8.367203 4.409087 15 6 0 -1.404711 7.134082 3.484628 16 6 0 -1.453101 7.926952 5.850088 17 6 0 -2.152107 7.347431 8.117261 18 6 0 -0.849769 7.042657 7.815101 19 6 0 2.953897 4.537239 11.258990 20 6 0 0.129247 6.404079 8.711993 21 6 0 -0.124381 6.266624 10.087310 22 6 0 0.794865 5.655107 10.924590 23 6 0 2.002344 5.166827 10.399860 24 6 0 2.270544 5.301779 9.029783 25 6 0 1.341937 5.914251 8.200775 26 6 0 0.089665 9.637015 2.712013 27 6 0 1.211963 9.262421 1.965862 28 6 0 1.322164 9.651969 0.642269 29 6 0 0.361055 10.409455 -0.004225 30 6 0 -0.762081 10.790698 0.724967 31 6 0 -0.871596 10.402701 2.049456 32 1 0 3.947718 12.157570 6.080598 33 1 0 0.766226 12.662434 3.436152 34 1 0 0.925855 7.981059 5.330550 35 1 0 -2.198207 9.006559 4.188690 36 1 0 -2.694745 7.176308 9.032879 37 1 0 -1.042553 6.648510 10.515173 38 1 0 0.586441 5.558564 11.982578 39 1 0 3.200220 4.926197 8.621014 40 1 0 1.551802 6.010063 7.144185 41 1 0 1.988078 8.667875 2.425302 42 1 0 0.484136 10.692691 -1.041358 43 1 0 -1.549164 11.382922 0.276120 44 1 0 -0.945255 11.109013 4.835658 45 1 0 -0.209183 10.169582 6.136067 46 1 0 -0.546100 6.481099 3.647645 47 1 0 -2.314191 6.564746 3.685793 48 1 0 -1.419298 7.436634 2.436468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963874 0.000000 3 F 8.757239 5.440852 0.000000 4 O 4.654780 4.275777 4.805633 0.000000 5 N 5.448174 3.906955 5.649603 2.902891 0.000000 6 N 5.962348 5.229600 6.270312 3.191666 1.360607 7 N 7.631160 5.332518 5.775947 4.604293 2.195814 8 N 2.563153 5.332693 7.435940 2.793845 4.484795 9 N 9.364185 12.796854 13.165967 9.058041 10.365009 10 C 7.236463 5.878268 6.289753 4.190851 2.097494 11 C 6.589904 4.020469 5.340156 3.884538 1.348503 12 C 4.076913 3.055519 5.864239 2.437278 1.456786 13 C 4.046530 2.904671 4.900838 1.417737 2.530872 14 C 2.859367 3.031318 5.911548 2.457139 3.877891 15 C 3.742604 3.792493 5.636632 3.015662 5.113453 16 C 1.748937 4.280774 7.191386 2.947393 4.312455 17 C 1.724259 6.406240 9.561835 4.998553 5.973250 18 C 2.553846 6.430175 8.809683 4.104933 5.442663 19 C 8.210189 11.684568 12.272754 8.028762 9.365206 20 C 3.997572 7.725519 9.503562 4.789061 6.193193 21 C 4.713032 8.846411 10.879095 6.129224 7.228017 22 C 6.089151 10.074017 11.671862 7.017941 8.154043 23 C 6.786803 10.325060 11.236859 6.815001 8.188489 24 C 6.319369 9.389665 9.912463 5.641411 7.292794 25 C 5.003650 8.061358 8.975378 4.496798 6.245460 26 C 5.292657 2.384767 3.640188 2.372763 3.046869 27 C 6.453026 3.634095 2.357013 2.658615 3.699898 28 C 7.622417 4.079072 1.361782 4.041688 4.712249 29 C 7.882545 3.624397 2.361958 4.964443 5.187674 30 C 6.969326 2.347626 3.619738 4.816492 4.741117 31 C 5.648407 1.367241 4.073993 3.704274 3.707070 32 H 8.029173 6.953450 6.946886 4.927360 3.138167 33 H 6.766846 3.399943 5.142599 4.354732 2.139041 34 H 4.120260 4.822411 5.735652 0.976305 3.337971 35 H 2.836774 2.326473 6.282537 3.369854 4.117470 36 H 2.451469 7.309839 10.638676 6.057963 6.881135 37 H 4.436271 8.879127 11.428001 6.642564 7.493022 38 H 6.779488 10.947138 12.728348 8.043512 9.017230 39 H 7.142963 9.810172 9.730864 5.814936 7.600714 40 H 4.955365 7.419356 7.949031 3.629414 5.708277 41 H 6.589959 4.525324 2.587694 2.259028 3.821798 42 H 8.915218 4.508361 2.605059 6.006285 6.154580 43 H 7.413335 2.555473 4.516808 5.785695 5.465652 44 H 4.106469 2.374442 6.218036 3.376544 2.074868 45 H 3.491947 3.899433 6.787408 2.716745 2.049113 46 H 4.241429 4.649551 5.506385 2.712157 5.287076 47 H 3.488858 4.358100 6.617567 3.994705 6.002342 48 H 4.632575 3.427072 4.936266 3.417699 5.307780 6 7 8 9 10 6 N 0.000000 7 N 2.259713 0.000000 8 N 4.598662 6.566003 0.000000 9 N 9.437243 11.560334 7.643527 0.000000 10 C 1.321696 1.361954 5.897262 10.268042 0.000000 11 C 2.208436 1.324480 5.773676 11.569362 2.098877 12 C 2.456527 3.617959 3.439008 10.161268 3.497942 13 C 3.369054 4.472615 3.013129 10.077355 4.370696 14 C 4.682198 5.948259 2.487774 10.072305 5.805003 15 C 5.859036 7.027499 3.184069 10.378264 6.914063 16 C 4.796084 6.492197 1.303156 8.904246 6.068957 17 C 6.107046 8.094613 2.309221 7.764419 7.421023 18 C 5.385403 7.491606 1.384564 6.866987 6.695771 19 C 8.504342 10.675150 6.503854 1.156880 9.412788 20 C 5.824056 8.048933 2.472342 5.393733 7.061252 21 C 6.771190 9.018503 3.750556 4.828757 7.968178 22 C 7.517598 9.774490 4.896012 3.506329 8.618562 23 C 7.440306 9.662284 5.107608 2.585144 8.456946 24 C 6.588700 8.763728 4.262259 3.506497 7.606209 25 C 5.728496 7.918023 2.877683 4.830302 6.867121 26 C 4.088427 4.434384 4.467538 11.406850 4.733477 27 C 4.473093 4.582910 5.214570 11.554429 4.886150 28 C 5.547903 5.156680 6.558423 12.860363 5.724503 29 C 6.234447 5.588248 7.246444 13.966776 6.378161 30 C 5.964994 5.461280 6.734212 13.856031 6.260615 31 C 4.958661 4.900179 5.414831 12.644854 5.483999 32 H 2.101615 2.154710 6.533188 10.033212 1.079587 33 H 3.237560 2.147013 6.247397 12.485692 3.154916 34 H 3.410764 5.175955 1.941525 8.206683 4.561971 35 H 5.119628 6.141921 3.324127 10.963044 6.176627 36 H 6.956600 8.962752 3.352166 7.724094 8.252540 37 H 7.142158 9.344530 4.096900 5.627500 8.359079 38 H 8.358214 10.602882 5.853004 3.491832 9.430811 39 H 6.832419 8.903379 4.895511 3.492672 7.738646 40 H 5.278751 7.363060 2.527795 5.638835 6.394654 41 H 4.279122 4.675167 4.955643 10.740938 4.716292 42 H 7.177658 6.313200 8.315412 14.961151 7.199864 43 H 6.752312 6.110238 7.497380 14.775522 7.012309 44 H 3.263833 3.959392 4.122470 11.074541 4.123451 45 H 2.530178 4.191647 2.833306 9.330823 3.759855 46 H 5.818257 7.122916 3.011635 9.657713 6.865936 47 H 6.745057 7.996112 3.472941 10.549113 7.858772 48 H 6.192279 7.029767 4.192560 11.343947 7.108086 11 12 13 14 15 11 C 0.000000 12 C 2.537264 0.000000 13 C 3.422174 1.562157 0.000000 14 C 4.823961 2.551919 1.575323 0.000000 15 C 5.947725 3.942386 2.589839 1.542426 0.000000 16 C 5.494785 2.990367 2.541535 1.510806 2.495273 17 C 7.257177 4.813486 4.844232 3.930132 4.697383 18 C 6.775325 4.447231 4.313215 3.687567 4.366843 19 C 10.602560 9.087077 8.998514 8.947006 9.283412 20 C 7.537323 5.452812 5.337054 4.953275 5.496478 21 C 8.569121 6.530755 6.603745 6.175638 6.781382 22 C 9.472622 7.617316 7.672860 7.373984 7.898008 23 C 9.468330 7.793886 7.698148 7.570987 7.956038 24 C 8.547363 6.919509 6.647585 6.618296 6.900259 25 C 7.539200 5.705278 5.384149 5.253584 5.592326 26 C 3.349061 2.540201 1.532885 2.558049 3.015754 27 C 3.798953 3.608278 2.544451 3.646382 3.699115 28 C 4.459133 4.750726 3.816267 4.789577 4.674892 29 C 4.752123 5.125148 4.369754 5.152694 5.100793 30 C 4.392914 4.436519 3.865047 4.447805 4.625964 31 C 3.691073 3.149175 2.576575 3.151646 3.609404 32 H 3.141281 4.483647 5.302622 6.719180 7.786077 33 H 1.078602 2.873876 3.612336 4.882867 5.939528 34 H 4.501957 2.711728 1.945595 2.478647 3.091332 35 H 4.905249 2.727123 2.170765 1.090672 2.152095 36 H 8.157845 5.758758 5.896696 4.962481 5.696408 37 H 8.823122 6.702635 6.909224 6.350447 7.056593 38 H 10.326782 8.490088 8.640249 8.304643 8.869166 39 H 8.782867 7.357198 6.973914 7.086414 7.243107 40 H 6.952068 5.186030 4.648796 4.627519 4.837018 41 H 4.102590 3.845196 2.737809 3.888269 3.871138 42 H 5.583011 6.172225 5.451625 6.200959 6.059372 43 H 5.023923 5.118364 4.713053 5.120418 5.326165 44 H 2.728835 1.089045 2.194728 2.803088 4.223323 45 H 3.308764 1.088398 2.179305 2.741436 4.204007 46 H 6.183524 4.281252 2.836932 2.184365 1.090950 47 H 6.878640 4.720295 3.532755 2.171673 1.091680 48 H 5.920302 4.258074 2.852418 2.182448 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442238 0.000000 18 C 2.237692 1.371230 0.000000 19 C 7.756804 6.621096 5.710110 0.000000 20 C 3.607419 2.539330 1.473319 4.236853 0.000000 21 C 4.740912 3.026700 2.508256 3.720134 1.405247 22 C 5.997100 4.407913 3.781407 2.454154 2.428908 23 C 6.344984 5.217735 4.281853 1.428263 2.808590 24 C 5.555856 4.957543 3.773919 2.453743 2.429241 25 C 4.170005 3.777476 2.495120 3.721189 1.404241 26 C 3.892552 6.283665 5.801271 10.356754 6.815658 27 C 4.896249 7.268003 6.587237 10.569952 7.406258 28 C 6.148103 8.559029 7.935700 11.896965 8.780222 29 C 6.612637 9.036068 8.599028 12.964017 9.595271 30 C 5.911465 8.272502 8.020319 12.801557 9.155844 31 C 4.572995 6.913223 6.673308 11.569510 7.834543 32 H 6.864410 8.030773 7.224038 9.266762 7.389697 33 H 5.759973 7.660203 7.305377 11.489190 8.210191 34 H 2.435627 4.200130 3.194751 7.149772 3.815181 35 H 2.116832 4.264799 4.338901 9.823856 5.714037 36 H 3.497900 1.078005 2.214674 6.620227 2.945206 37 H 4.854481 2.733053 2.735490 4.580648 2.164329 38 H 6.883054 5.063632 4.651139 2.677971 3.408908 39 H 6.191604 5.896062 4.640184 2.677850 3.409294 40 H 3.791912 4.056400 2.698875 4.589847 2.153354 41 H 4.911196 7.161223 6.304336 9.799439 6.935597 42 H 7.674258 10.100537 9.671552 13.974543 10.660487 43 H 6.559122 8.839244 8.727159 13.702714 9.938305 44 H 3.378237 5.135651 5.041969 9.982523 6.190067 45 H 2.580408 3.957856 3.606545 8.244556 4.574816 46 H 2.786377 4.827759 4.216071 8.600066 5.109760 47 H 2.698380 4.502975 4.407280 9.445467 5.590965 48 H 3.448820 5.728558 5.423032 10.264902 6.545714 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.414581 1.404196 0.000000 24 C 2.790154 2.427502 1.402589 0.000000 25 C 2.415216 2.790271 2.414695 1.387331 0.000000 26 C 8.111742 9.154197 9.096368 7.966475 6.749346 27 C 8.758911 9.666721 9.409086 8.167390 7.078225 28 C 10.137153 11.044415 10.760564 9.495998 8.432198 29 C 10.919605 11.926065 11.765371 10.552147 9.406966 30 C 10.417648 11.525220 11.527078 10.406489 9.170297 31 C 9.070423 10.202194 10.266604 9.198773 7.929984 32 H 8.206034 8.699815 8.444585 7.649346 7.089731 33 H 9.270247 10.255738 10.305598 9.366479 8.280764 34 H 5.164209 6.059744 5.897172 4.761413 3.561322 35 H 6.826546 8.097103 8.424180 7.558527 6.179954 36 H 2.923375 4.250882 5.288601 5.307350 4.310451 37 H 1.082564 2.128515 3.388227 3.872555 3.403141 38 H 2.144448 1.082635 2.159453 3.408980 3.872896 39 H 3.872950 3.409327 2.158032 1.082797 2.146174 40 H 3.396675 3.871746 3.393148 2.138629 1.081484 41 H 8.302703 9.096067 8.709255 7.418192 6.430867 42 H 11.991982 12.986829 12.796156 11.562053 10.439652 43 H 11.156432 12.316341 12.399321 11.322416 10.053109 44 H 7.190439 8.357524 8.657844 7.852134 6.598546 45 H 5.554512 6.657218 6.935297 6.182083 4.977634 46 H 6.457022 7.445427 7.335822 6.188028 4.961552 47 H 6.772265 7.930565 8.103416 7.153539 5.845980 48 H 7.847364 8.951233 8.959647 7.851391 6.570336 26 27 28 29 30 26 C 0.000000 27 C 1.398790 0.000000 28 C 2.408966 1.384122 0.000000 29 C 2.836946 2.433305 1.384004 0.000000 30 C 2.450471 2.787885 2.376472 1.392301 0.000000 31 C 1.396166 2.376645 2.712260 2.395220 1.384488 32 H 5.708339 5.726892 6.538118 7.276340 7.261772 33 H 3.183594 3.731022 4.144605 4.132345 3.631755 34 H 3.209071 3.611768 4.992894 5.888627 5.652840 35 H 2.795069 4.078687 5.038519 5.108667 4.152468 36 H 7.332215 8.340081 9.626360 10.072756 9.263931 37 H 8.432223 9.219874 10.587110 11.259332 10.634121 38 H 10.140214 10.697870 12.078902 12.933112 12.487096 39 H 8.172126 8.188226 9.461521 10.607625 10.603761 40 H 5.910734 6.124406 7.455946 8.477753 8.331560 41 H 2.150675 1.080242 2.142683 3.403366 3.867930 42 H 3.918910 3.408633 2.149416 1.082135 2.163923 43 H 3.415777 3.869829 3.372653 2.162214 1.082448 44 H 2.783470 4.037229 4.984845 5.061650 4.127065 45 H 3.478086 4.498133 5.726672 6.171377 5.474622 46 H 3.352523 3.695257 4.751539 5.439767 5.211654 47 H 4.020648 4.761236 5.658363 5.962798 5.388340 48 H 2.682270 3.237051 3.955057 4.238432 3.822423 31 32 33 34 35 31 C 0.000000 32 H 6.523455 0.000000 33 H 3.116374 4.167718 0.000000 34 H 4.456541 5.209365 5.052672 0.000000 35 H 2.878442 7.161047 4.766508 3.480698 0.000000 36 H 7.905801 8.811996 8.567336 5.240573 5.202167 37 H 9.262373 8.655519 9.463165 5.703563 6.849841 38 H 11.147128 9.469871 11.114796 7.087536 8.965916 39 H 9.474025 7.700989 9.625824 5.033097 8.089367 40 H 7.150133 6.683074 7.656415 2.750620 5.637066 41 H 3.365801 5.420272 4.297818 3.168675 4.555132 42 H 3.387511 8.053851 4.899751 6.938968 6.114851 43 H 2.136505 8.031672 4.121164 6.576143 4.623479 44 H 2.875279 5.156601 2.702018 3.678324 2.531555 45 H 4.146508 4.608145 3.802009 2.593608 3.016806 46 H 4.247248 7.637800 6.322644 2.692341 3.065964 47 H 4.414587 8.730767 6.836160 3.899880 2.495758 48 H 3.040939 8.023203 5.751945 3.764552 2.478235 36 37 38 39 40 36 H 0.000000 37 H 2.281557 0.000000 38 H 4.699362 2.448445 0.000000 39 H 6.323230 4.955333 4.304863 0.000000 40 H 4.791707 4.301379 4.954374 2.464359 0.000000 41 H 8.234907 8.871786 10.147608 7.338685 5.433430 42 H 11.133755 12.338541 13.999737 11.575448 9.490523 43 H 9.782065 11.292012 13.248590 11.570791 9.254941 44 H 6.011951 7.222357 9.177802 8.351113 6.128938 45 H 4.850694 5.680583 7.488405 6.729939 4.628064 46 H 5.839584 6.887484 8.461964 6.417712 4.104737 47 H 5.395383 6.947267 8.846622 7.579576 5.216710 48 H 6.723628 8.125796 9.933698 8.117317 5.746751 41 42 43 44 45 41 H 0.000000 42 H 4.287126 0.000000 43 H 4.950004 2.519221 0.000000 44 H 4.513692 6.062656 4.607508 0.000000 45 H 4.566493 7.229783 6.132432 1.765048 0.000000 46 H 3.563450 6.386364 6.033340 4.794610 4.462137 47 H 4.951920 6.871428 5.951971 4.883292 4.840428 48 H 3.623022 5.130326 4.500796 4.412165 4.756093 46 47 48 46 H 0.000000 47 H 1.770480 0.000000 48 H 1.772702 1.766871 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): 0.2256754 0.0705529 0.0648352 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 3100.7104856246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.chk" B after Tr= 0.000266 0.000132 -0.000170 Rot= 1.000000 -0.000006 0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3031 2559. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3251 436. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705801 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000003479 0.000002344 0.000004145 2 9 -0.000000640 0.000000856 0.000002152 3 9 -0.000011357 0.000003100 0.000006161 4 8 -0.000000887 0.000000944 0.000004726 5 7 0.000006543 0.000006724 0.000004603 6 7 0.000006421 -0.000006793 -0.000004520 7 7 0.000001496 0.000000599 -0.000016242 8 7 -0.000002053 -0.000002292 0.000003126 9 7 0.000007553 -0.000007044 0.000005554 10 6 -0.000012173 -0.000006853 0.000015051 11 6 0.000013911 0.000009048 -0.000001507 12 6 -0.000006149 -0.000005838 -0.000000112 13 6 0.000017723 0.000007078 -0.000006826 14 6 -0.000022958 -0.000008526 0.000002060 15 6 0.000005560 0.000004024 -0.000000610 16 6 0.000008675 0.000006127 -0.000003405 17 6 -0.000002095 -0.000000299 -0.000003834 18 6 0.000003232 0.000004899 -0.000002221 19 6 -0.000009002 0.000003009 -0.000012929 20 6 -0.000002443 -0.000000723 0.000002527 21 6 -0.000001917 0.000001935 0.000000276 22 6 0.000003455 -0.000003871 0.000005373 23 6 -0.000001996 -0.000000905 0.000001525 24 6 0.000005997 -0.000004073 -0.000003648 25 6 0.000001835 -0.000002463 -0.000001861 26 6 -0.000011504 0.000005535 0.000002064 27 6 -0.000005833 0.000005526 -0.000002665 28 6 0.000021152 -0.000009166 -0.000006701 29 6 -0.000014023 0.000005271 0.000005284 30 6 0.000002811 0.000001593 -0.000006728 31 6 0.000006394 -0.000004740 0.000008200 32 1 0.000001567 -0.000001385 -0.000002725 33 1 -0.000001479 -0.000001904 0.000003626 34 1 0.000002365 -0.000004151 0.000003268 35 1 0.000000215 -0.000000720 0.000001928 36 1 0.000001653 0.000001057 0.000001267 37 1 0.000002106 -0.000001289 -0.000001184 38 1 0.000000272 -0.000000587 -0.000001994 39 1 -0.000001844 -0.000001834 -0.000001753 40 1 -0.000001563 -0.000000173 -0.000001277 41 1 -0.000000049 -0.000001674 -0.000002465 42 1 -0.000001633 0.000001642 -0.000001093 43 1 0.000000733 0.000001767 0.000000691 44 1 0.000001419 -0.000000496 0.000002148 45 1 0.000001846 0.000000863 -0.000001512 46 1 -0.000004044 -0.000000537 -0.000000898 47 1 -0.000002674 0.000002169 0.000000888 48 1 -0.000003143 0.000002227 0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022958 RMS 0.000005745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014151 RMS 0.000002741 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.98D-08 DEPred=-1.38D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.56D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00157 0.00231 0.00319 0.00364 Eigenvalues --- 0.00735 0.00849 0.01244 0.01542 0.01601 Eigenvalues --- 0.01761 0.01841 0.01936 0.02041 0.02056 Eigenvalues --- 0.02113 0.02120 0.02142 0.02158 0.02158 Eigenvalues --- 0.02161 0.02188 0.02193 0.02203 0.02228 Eigenvalues --- 0.02237 0.02257 0.02274 0.02285 0.02353 Eigenvalues --- 0.02449 0.02453 0.02661 0.02741 0.03761 Eigenvalues --- 0.04326 0.04432 0.05027 0.05283 0.05400 Eigenvalues --- 0.05439 0.05569 0.05949 0.06180 0.06199 Eigenvalues --- 0.07224 0.08144 0.08602 0.09732 0.12795 Eigenvalues --- 0.14655 0.15764 0.15935 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16062 0.16138 0.16921 0.17489 Eigenvalues --- 0.18102 0.19201 0.20764 0.22028 0.22111 Eigenvalues --- 0.22413 0.22782 0.22961 0.23256 0.23623 Eigenvalues --- 0.23989 0.24384 0.24549 0.24728 0.24933 Eigenvalues --- 0.24990 0.25054 0.25315 0.25406 0.25734 Eigenvalues --- 0.27141 0.28168 0.28343 0.28809 0.29323 Eigenvalues --- 0.30311 0.32131 0.34129 0.34585 0.34720 Eigenvalues --- 0.34752 0.34843 0.35071 0.35155 0.35449 Eigenvalues --- 0.35615 0.35646 0.35678 0.35695 0.35713 Eigenvalues --- 0.35791 0.35972 0.36142 0.36245 0.36679 Eigenvalues --- 0.37123 0.37724 0.41020 0.41457 0.41815 Eigenvalues --- 0.42179 0.42831 0.44288 0.45193 0.45808 Eigenvalues --- 0.46309 0.46386 0.46453 0.46707 0.47298 Eigenvalues --- 0.47644 0.48167 0.48832 0.49382 0.50151 Eigenvalues --- 0.51310 0.51454 0.53150 0.54423 0.59263 Eigenvalues --- 0.63764 0.64288 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.71285590D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25591 -0.09380 -0.16211 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021228 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30501 0.00000 -0.00001 0.00002 0.00001 3.30502 R2 3.25838 -0.00000 0.00000 -0.00001 -0.00000 3.25838 R3 2.58371 0.00000 0.00000 0.00000 0.00000 2.58372 R4 2.57339 -0.00001 -0.00001 -0.00003 -0.00004 2.57335 R5 2.67913 0.00001 -0.00000 0.00000 -0.00000 2.67913 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.57117 -0.00000 -0.00000 -0.00001 -0.00001 2.57117 R8 2.54830 0.00001 0.00000 0.00001 0.00002 2.54832 R9 2.75293 0.00001 0.00000 0.00002 0.00002 2.75294 R10 2.49764 -0.00001 0.00000 -0.00001 -0.00001 2.49763 R11 2.57372 0.00001 -0.00000 0.00002 0.00002 2.57374 R12 2.50290 -0.00001 -0.00000 -0.00001 -0.00001 2.50289 R13 2.46261 0.00000 0.00001 -0.00000 0.00001 2.46262 R14 2.61645 -0.00000 -0.00000 -0.00001 -0.00001 2.61644 R15 2.18619 0.00001 0.00000 0.00001 0.00001 2.18620 R16 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95205 -0.00000 0.00000 -0.00001 -0.00000 2.95205 R19 2.05800 -0.00000 -0.00000 -0.00000 -0.00001 2.05799 R20 2.05677 -0.00000 -0.00000 -0.00001 -0.00001 2.05676 R21 2.97693 0.00001 0.00001 0.00006 0.00007 2.97700 R22 2.89673 -0.00000 0.00000 -0.00000 -0.00000 2.89673 R23 2.91476 -0.00000 -0.00000 -0.00001 -0.00001 2.91475 R24 2.85501 -0.00000 -0.00000 -0.00001 -0.00001 2.85500 R25 2.06107 -0.00000 -0.00000 -0.00001 -0.00001 2.06106 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06159 R27 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59125 0.00000 -0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78417 0.00000 0.00000 0.00001 0.00001 2.78418 R32 2.69903 -0.00000 -0.00000 -0.00001 -0.00001 2.69901 R33 2.65553 0.00000 0.00000 0.00000 0.00000 2.65553 R34 2.65363 0.00000 0.00000 0.00001 0.00001 2.65364 R35 2.61848 0.00000 0.00000 0.00000 0.00001 2.61849 R36 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04574 R37 2.65355 0.00000 0.00000 0.00000 0.00000 2.65355 R38 2.04588 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65051 0.00000 0.00000 0.00001 0.00001 2.65052 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00001 0.00000 2.64333 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61561 -0.00000 0.00000 0.00000 0.00000 2.61561 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61539 0.00001 0.00000 0.00002 0.00002 2.61541 R48 2.63107 -0.00001 -0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61630 0.00000 -0.00000 0.00001 0.00001 2.61631 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55963 -0.00000 0.00000 -0.00000 -0.00000 1.55963 A2 1.87235 0.00001 0.00000 0.00003 0.00003 1.87238 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11754 -0.00001 -0.00002 -0.00002 -0.00004 2.11750 A5 2.25951 0.00000 0.00002 0.00002 0.00004 2.25955 A6 1.79549 -0.00000 0.00000 -0.00000 -0.00000 1.79549 A7 1.79330 -0.00001 0.00000 -0.00001 -0.00001 1.79329 A8 1.96682 -0.00000 -0.00001 0.00000 -0.00000 1.96682 A9 2.00192 0.00001 -0.00000 0.00001 0.00001 2.00193 A10 2.12605 -0.00000 -0.00000 0.00001 0.00000 2.12606 A11 2.15518 -0.00000 0.00000 -0.00002 -0.00001 2.15517 A12 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92797 A13 2.15057 -0.00000 -0.00000 -0.00004 -0.00004 2.15053 A14 2.20459 0.00000 0.00000 0.00003 0.00004 2.20463 A15 1.98763 -0.00000 -0.00001 0.00000 -0.00000 1.98763 A16 1.89037 0.00000 0.00002 0.00001 0.00004 1.89040 A17 1.85594 -0.00000 -0.00002 -0.00001 -0.00003 1.85591 A18 1.92824 0.00000 0.00002 -0.00000 0.00001 1.92826 A19 1.90780 -0.00000 -0.00001 -0.00000 -0.00001 1.90779 A20 1.89037 -0.00000 -0.00000 -0.00001 -0.00001 1.89037 A21 1.91387 -0.00000 -0.00001 0.00001 -0.00001 1.91387 A22 1.92420 0.00000 -0.00000 0.00000 0.00000 1.92420 A23 1.86738 0.00000 -0.00001 0.00005 0.00005 1.86743 A24 1.89982 -0.00000 0.00001 -0.00003 -0.00001 1.89981 A25 1.92532 -0.00000 0.00001 -0.00003 -0.00002 1.92531 A26 1.93321 -0.00000 -0.00000 -0.00001 -0.00002 1.93319 A27 1.96057 -0.00000 -0.00001 -0.00001 -0.00001 1.96055 A28 1.93493 -0.00000 -0.00001 -0.00002 -0.00004 1.93489 A29 1.87858 0.00000 0.00001 0.00001 0.00002 1.87860 A30 1.91319 0.00001 0.00001 0.00004 0.00005 1.91324 A31 1.89220 -0.00000 -0.00001 -0.00001 -0.00001 1.89219 A32 1.88192 -0.00000 0.00001 -0.00001 -0.00000 1.88192 A33 1.93609 0.00000 0.00001 0.00003 0.00004 1.93613 A34 1.91781 -0.00000 -0.00001 -0.00002 -0.00002 1.91779 A35 1.93332 -0.00000 -0.00000 -0.00002 -0.00002 1.93330 A36 1.89229 -0.00000 -0.00000 -0.00000 -0.00000 1.89229 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89660 A38 1.88652 0.00000 0.00000 -0.00001 -0.00001 1.88651 A39 1.97979 0.00000 0.00000 -0.00000 -0.00000 1.97979 A40 2.13696 -0.00000 0.00002 -0.00002 -0.00000 2.13696 A41 2.16616 0.00000 -0.00002 0.00002 0.00000 2.16616 A42 1.93147 0.00000 -0.00001 0.00000 -0.00000 1.93147 A43 2.09930 -0.00000 0.00000 0.00000 0.00001 2.09931 A44 2.25230 -0.00000 0.00000 -0.00001 -0.00001 2.25230 A45 1.98702 -0.00000 0.00001 -0.00000 0.00001 1.98703 A46 2.09012 0.00000 0.00000 0.00000 0.00000 2.09012 A47 2.20595 -0.00000 -0.00001 -0.00000 -0.00001 2.20594 A48 2.11560 0.00000 -0.00000 0.00001 0.00001 2.11561 A49 2.09835 -0.00000 -0.00000 -0.00001 -0.00001 2.09834 A50 2.06922 0.00000 0.00000 0.00000 0.00001 2.06923 A51 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A52 2.10063 -0.00000 -0.00000 -0.00000 -0.00001 2.10062 A53 2.07091 0.00000 0.00001 0.00000 0.00001 2.07092 A54 2.09224 -0.00000 -0.00000 -0.00001 -0.00001 2.09223 A55 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A56 2.09407 0.00000 0.00000 0.00001 0.00001 2.09408 A57 2.09601 -0.00000 -0.00000 -0.00001 -0.00001 2.09600 A58 2.09739 -0.00000 -0.00000 -0.00001 -0.00001 2.09738 A59 2.08978 0.00000 0.00000 0.00001 0.00002 2.08980 A60 2.09231 -0.00000 -0.00000 -0.00001 -0.00001 2.09229 A61 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A62 2.09698 0.00000 0.00000 0.00000 0.00000 2.09699 A63 2.11122 0.00000 -0.00000 0.00000 0.00000 2.11122 A64 2.08559 -0.00000 -0.00000 -0.00001 -0.00001 2.08557 A65 2.08636 0.00000 0.00000 0.00001 0.00001 2.08637 A66 2.10079 0.00000 -0.00000 0.00002 0.00002 2.10080 A67 2.14912 -0.00000 0.00000 -0.00001 -0.00001 2.14911 A68 2.03324 -0.00000 0.00000 -0.00001 -0.00001 2.03323 A69 2.09279 0.00000 0.00000 0.00002 0.00002 2.09281 A70 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A71 2.09949 -0.00000 -0.00000 -0.00002 -0.00003 2.09947 A72 2.06415 0.00000 0.00000 0.00001 0.00001 2.06416 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14771 -0.00001 -0.00001 -0.00003 -0.00003 2.14767 A75 2.05490 0.00000 0.00000 0.00001 0.00002 2.05491 A76 2.10826 -0.00000 -0.00000 -0.00000 -0.00001 2.10825 A77 2.12003 -0.00000 -0.00000 -0.00001 -0.00001 2.12002 A78 2.08072 0.00000 -0.00000 0.00000 -0.00000 2.08072 A79 2.11671 -0.00000 -0.00000 -0.00001 -0.00001 2.11671 A80 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A81 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A82 2.04395 0.00000 -0.00000 -0.00000 -0.00000 2.04395 A83 2.15702 0.00000 -0.00000 0.00000 0.00000 2.15702 A84 3.14139 -0.00000 -0.00001 -0.00000 -0.00001 3.14137 A85 3.14203 -0.00000 0.00005 -0.00006 -0.00001 3.14202 D1 -0.00104 -0.00000 -0.00000 0.00002 0.00002 -0.00102 D2 3.11626 -0.00000 0.00003 -0.00004 -0.00001 3.11625 D3 0.00588 0.00000 -0.00001 0.00001 0.00000 0.00589 D4 -3.12113 0.00000 0.00001 -0.00001 0.00000 -3.12113 D5 1.32517 -0.00000 0.00012 -0.00004 0.00008 1.32526 D6 -0.76632 0.00000 0.00011 -0.00002 0.00010 -0.76622 D7 -2.86982 0.00000 0.00013 -0.00004 0.00009 -2.86973 D8 -0.00414 0.00000 0.00001 0.00002 0.00003 -0.00412 D9 -3.13746 0.00000 0.00002 -0.00001 0.00001 -3.13745 D10 0.00402 0.00000 -0.00002 0.00007 0.00006 0.00408 D11 -3.12661 -0.00000 -0.00001 0.00001 0.00001 -3.12660 D12 3.13646 0.00000 -0.00003 0.00010 0.00008 3.13654 D13 0.00583 0.00000 -0.00002 0.00004 0.00003 0.00586 D14 -1.61240 0.00000 -0.00021 0.00004 -0.00018 -1.61257 D15 2.51813 0.00000 -0.00024 0.00002 -0.00022 2.51791 D16 0.48968 0.00000 -0.00025 0.00003 -0.00022 0.48947 D17 1.53931 -0.00000 -0.00020 0.00000 -0.00020 1.53912 D18 -0.61334 -0.00000 -0.00023 -0.00001 -0.00024 -0.61358 D19 -2.64179 -0.00000 -0.00024 -0.00000 -0.00024 -2.64203 D20 0.00306 -0.00001 0.00001 -0.00011 -0.00010 0.00296 D21 3.13738 0.00000 -0.00000 0.00003 0.00003 3.13741 D22 -0.00076 0.00001 -0.00002 0.00015 0.00014 -0.00062 D23 -3.13494 -0.00000 -0.00001 0.00001 0.00000 -3.13494 D24 -0.00199 -0.00000 0.00002 -0.00013 -0.00011 -0.00211 D25 3.12821 -0.00000 0.00001 -0.00007 -0.00006 3.12815 D26 -0.00413 -0.00000 0.00001 -0.00004 -0.00003 -0.00416 D27 -3.12096 0.00000 -0.00002 0.00002 -0.00001 -3.12096 D28 0.00891 0.00000 -0.00001 0.00005 0.00003 0.00894 D29 3.13706 -0.00000 -0.00001 -0.00001 -0.00002 3.13704 D30 0.95960 0.00000 -0.00006 -0.00006 -0.00011 0.95949 D31 3.06593 0.00000 -0.00006 -0.00006 -0.00012 3.06581 D32 -1.09274 -0.00000 -0.00005 -0.00011 -0.00016 -1.09290 D33 3.09152 0.00000 -0.00002 -0.00004 -0.00006 3.09146 D34 -1.08534 0.00000 -0.00002 -0.00004 -0.00006 -1.08540 D35 1.03918 -0.00000 -0.00001 -0.00009 -0.00010 1.03908 D36 -1.11312 0.00000 -0.00002 -0.00004 -0.00006 -1.11319 D37 0.99320 0.00000 -0.00002 -0.00005 -0.00007 0.99313 D38 3.11772 -0.00000 -0.00001 -0.00010 -0.00011 3.11761 D39 -1.09335 -0.00000 0.00001 -0.00005 -0.00004 -1.09338 D40 1.05383 -0.00000 0.00001 -0.00002 -0.00001 1.05382 D41 3.10817 -0.00000 0.00001 -0.00004 -0.00002 3.10815 D42 3.08987 -0.00000 0.00002 -0.00004 -0.00002 3.08985 D43 -1.04613 0.00000 0.00001 -0.00001 -0.00000 -1.04613 D44 1.00821 -0.00000 0.00002 -0.00003 -0.00001 1.00819 D45 0.97016 0.00000 -0.00000 0.00002 0.00001 0.97017 D46 3.11734 0.00000 -0.00001 0.00004 0.00004 3.11738 D47 -1.11150 0.00000 -0.00000 0.00003 0.00003 -1.11148 D48 -0.01637 0.00000 0.00002 -0.00004 -0.00002 -0.01639 D49 3.13483 0.00000 0.00002 -0.00002 -0.00000 3.13482 D50 2.06445 0.00000 0.00001 -0.00001 -0.00001 2.06444 D51 -1.06755 0.00000 0.00000 0.00001 0.00001 -1.06754 D52 -2.11412 -0.00000 0.00003 -0.00007 -0.00004 -2.11416 D53 1.03708 -0.00000 0.00003 -0.00005 -0.00002 1.03705 D54 1.03424 -0.00000 0.00002 0.00003 0.00005 1.03429 D55 3.12641 -0.00000 0.00002 0.00004 0.00006 3.12647 D56 -1.07353 -0.00000 0.00001 0.00001 0.00002 -1.07352 D57 -1.12511 0.00000 0.00003 0.00004 0.00007 -1.12504 D58 0.96706 0.00000 0.00003 0.00005 0.00008 0.96714 D59 3.05030 0.00000 0.00002 0.00002 0.00004 3.05034 D60 3.10792 0.00000 0.00002 0.00004 0.00006 3.10798 D61 -1.08310 0.00000 0.00002 0.00004 0.00007 -1.08303 D62 1.00015 -0.00000 0.00002 0.00001 0.00002 1.00017 D63 2.32294 -0.00000 -0.00014 -0.00002 -0.00015 2.32279 D64 -0.84557 -0.00000 -0.00011 -0.00008 -0.00018 -0.84576 D65 -1.78593 -0.00000 -0.00015 -0.00002 -0.00016 -1.78609 D66 1.32874 -0.00000 -0.00012 -0.00008 -0.00019 1.32855 D67 0.27065 0.00000 -0.00015 -0.00001 -0.00016 0.27049 D68 -2.89787 -0.00000 -0.00012 -0.00007 -0.00019 -2.89805 D69 -0.00949 -0.00000 0.00001 -0.00003 -0.00002 -0.00951 D70 -3.13659 0.00000 0.00001 0.00003 0.00004 -3.13655 D71 3.11589 -0.00000 -0.00001 -0.00001 -0.00002 3.11587 D72 -0.01121 0.00000 -0.00001 0.00005 0.00004 -0.01117 D73 2.94346 0.00000 -0.00010 0.00006 -0.00004 2.94342 D74 -0.20140 0.00000 -0.00011 0.00006 -0.00005 -0.20145 D75 -0.21340 -0.00000 -0.00010 -0.00000 -0.00011 -0.21351 D76 2.92493 -0.00000 -0.00010 -0.00001 -0.00012 2.92481 D77 3.13198 -0.00000 -0.00001 -0.00001 -0.00002 3.13197 D78 -0.02101 0.00000 -0.00001 0.00001 -0.00000 -0.02101 D79 -0.00640 0.00000 -0.00001 0.00000 -0.00001 -0.00640 D80 3.12379 0.00000 -0.00001 0.00002 0.00001 3.12380 D81 -3.13352 0.00000 0.00001 0.00001 0.00002 -3.13351 D82 0.00080 0.00000 0.00001 0.00001 0.00002 0.00082 D83 0.00489 -0.00000 0.00001 -0.00000 0.00001 0.00490 D84 3.13921 0.00000 0.00001 0.00000 0.00001 3.13922 D85 0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00388 D86 3.13909 0.00000 -0.00000 0.00000 0.00000 3.13909 D87 -3.12651 -0.00000 0.00001 -0.00002 -0.00001 -3.12652 D88 0.00871 -0.00000 0.00000 -0.00002 -0.00001 0.00870 D89 3.14019 -0.00000 0.00000 -0.00001 -0.00001 3.14019 D90 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00497 -0.00000 0.00000 -0.00001 -0.00000 0.00496 D92 -3.13496 -0.00000 0.00001 -0.00000 0.00000 -3.13496 D93 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14152 D94 0.00220 0.00000 -0.00000 0.00001 0.00001 0.00221 D95 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D96 -3.14106 0.00000 -0.00000 0.00001 0.00001 -3.14105 D97 -0.00089 -0.00000 -0.00000 -0.00000 -0.00001 -0.00089 D98 -3.13520 -0.00000 -0.00000 -0.00001 -0.00001 -3.13521 D99 3.13843 -0.00000 -0.00000 -0.00000 -0.00001 3.13842 D100 0.00411 -0.00000 -0.00000 -0.00001 -0.00001 0.00410 D101 -3.13329 0.00000 -0.00000 0.00002 0.00002 -3.13327 D102 0.01089 0.00000 -0.00000 0.00004 0.00004 0.01093 D103 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00067 D104 -3.13968 0.00000 0.00000 0.00002 0.00002 -3.13966 D105 -0.00633 -0.00000 0.00000 -0.00001 -0.00001 -0.00635 D106 3.13467 0.00000 -0.00000 -0.00002 -0.00002 3.13465 D107 -3.13867 -0.00000 -0.00000 0.00001 0.00000 -3.13867 D108 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00233 D109 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D110 -0.00117 -0.00000 -0.00000 -0.00001 -0.00001 -0.00118 D111 -0.00359 -0.00000 -0.00000 -0.00002 -0.00002 -0.00362 D112 3.13782 -0.00000 -0.00000 -0.00002 -0.00002 3.13780 D113 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14034 D114 0.00115 -0.00000 -0.00000 -0.00000 -0.00001 0.00115 D115 0.00142 0.00000 -0.00000 0.00001 0.00001 0.00143 D116 -3.14026 0.00000 -0.00000 0.00000 -0.00000 -3.14027 D117 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 -3.14131 0.00000 0.00000 0.00000 0.00001 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00001 -0.00001 0.00077 D121 3.13890 0.00000 0.00000 -0.00001 -0.00000 3.13890 D122 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D123 -0.00318 0.00000 0.00000 0.00000 0.00001 -0.00317 D124 3.13899 -0.00000 0.00000 0.00001 0.00001 3.13901 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-5.543074D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3604 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2777 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3264 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4603 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8739 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7483 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6905 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7018 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8139 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4829 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4641 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2188 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8831 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3101 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3376 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4801 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3092 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3103 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6569 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2484 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9933 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8515 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3128 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7647 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3322 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8632 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6178 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4152 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8261 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9296 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8825 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7712 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4204 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6662 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0899 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4335 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4389 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1118 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6651 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2812 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0474 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8479 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7552 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3918 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2268 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.357 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6546 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8763 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1415 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9813 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0925 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1718 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7356 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8803 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9712 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1483 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9638 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4953 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5395 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3663 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1356 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4959 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9081 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7996 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2921 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2668 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0546 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7368 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7945 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4686 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2162 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2788 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5049 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3022 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1096 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5882 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9881 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0249 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5486 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3371 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8276 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9268 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9066 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4286 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7634 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2304 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1413 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7059 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3342 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3836 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2784 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0568 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1961 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1418 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3634 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1756 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7586 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0436 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6188 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1143 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2334 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2365 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8176 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5103 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7406 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9811 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6648 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6094 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.131 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1854 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5404 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7773 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9064 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6322 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6442 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3803 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0851 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0366 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9389 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7659 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5862 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6106 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6845 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9379 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6122 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.284 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1658 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1301 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.42 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2577 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1299 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.509 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.464 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4082 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7693 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0708 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.057 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3042 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0948 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4478 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1312 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5069 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0357 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5438 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7136 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5273 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6426 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6476 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5395 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.227 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.586 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4495 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2039 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3665 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9801 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5377 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0456 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2802 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8635 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2219 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8565 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1356 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.499 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9199 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0151 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2847 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6201 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9953 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1258 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9695 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0508 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6339 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8185 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2354 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5241 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6241 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0388 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8906 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3629 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6031 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8326 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.943 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0671 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2059 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.784 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9286 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.066 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0816 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9239 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0105 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.961 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.984 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0445 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8458 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1209 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1821 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934770 8.079789 6.766646 2 9 0 -1.990352 10.803401 2.725600 3 9 0 2.429297 9.269762 -0.052443 4 8 0 1.111587 8.452843 4.496227 5 7 0 1.109346 11.302236 5.050967 6 7 0 2.128731 11.115384 5.932552 7 7 0 2.618602 12.803493 4.512475 8 7 0 -0.482235 7.376068 6.522518 9 7 0 3.724325 4.026957 11.954996 10 6 0 3.005789 12.034357 5.567670 11 6 0 1.423413 12.314807 4.217588 12 6 0 -0.094261 10.483005 5.100128 13 6 0 -0.038031 9.220592 4.181714 14 6 0 -1.342512 8.367203 4.409087 15 6 0 -1.404711 7.134082 3.484628 16 6 0 -1.453101 7.926952 5.850088 17 6 0 -2.152107 7.347431 8.117261 18 6 0 -0.849769 7.042657 7.815101 19 6 0 2.953897 4.537239 11.258990 20 6 0 0.129247 6.404079 8.711993 21 6 0 -0.124381 6.266624 10.087310 22 6 0 0.794865 5.655107 10.924590 23 6 0 2.002344 5.166827 10.399860 24 6 0 2.270544 5.301779 9.029783 25 6 0 1.341937 5.914251 8.200775 26 6 0 0.089665 9.637015 2.712013 27 6 0 1.211963 9.262421 1.965862 28 6 0 1.322164 9.651969 0.642269 29 6 0 0.361055 10.409455 -0.004225 30 6 0 -0.762081 10.790698 0.724967 31 6 0 -0.871596 10.402701 2.049456 32 1 0 3.947718 12.157570 6.080598 33 1 0 0.766226 12.662434 3.436152 34 1 0 0.925855 7.981059 5.330550 35 1 0 -2.198207 9.006559 4.188690 36 1 0 -2.694745 7.176308 9.032879 37 1 0 -1.042553 6.648510 10.515173 38 1 0 0.586441 5.558564 11.982578 39 1 0 3.200220 4.926197 8.621014 40 1 0 1.551802 6.010063 7.144185 41 1 0 1.988078 8.667875 2.425302 42 1 0 0.484136 10.692691 -1.041358 43 1 0 -1.549164 11.382922 0.276120 44 1 0 -0.945255 11.109013 4.835658 45 1 0 -0.209183 10.169582 6.136067 46 1 0 -0.546100 6.481099 3.647645 47 1 0 -2.314191 6.564746 3.685793 48 1 0 -1.419298 7.436634 2.436468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963874 0.000000 3 F 8.757239 5.440852 0.000000 4 O 4.654780 4.275777 4.805633 0.000000 5 N 5.448174 3.906955 5.649603 2.902891 0.000000 6 N 5.962348 5.229600 6.270312 3.191666 1.360607 7 N 7.631160 5.332518 5.775947 4.604293 2.195814 8 N 2.563153 5.332693 7.435940 2.793845 4.484795 9 N 9.364185 12.796854 13.165967 9.058041 10.365009 10 C 7.236463 5.878268 6.289753 4.190851 2.097494 11 C 6.589904 4.020469 5.340156 3.884538 1.348503 12 C 4.076913 3.055519 5.864239 2.437278 1.456786 13 C 4.046530 2.904671 4.900838 1.417737 2.530872 14 C 2.859367 3.031318 5.911548 2.457139 3.877891 15 C 3.742604 3.792493 5.636632 3.015662 5.113453 16 C 1.748937 4.280774 7.191386 2.947393 4.312455 17 C 1.724259 6.406240 9.561835 4.998553 5.973250 18 C 2.553846 6.430175 8.809683 4.104933 5.442663 19 C 8.210189 11.684568 12.272754 8.028762 9.365206 20 C 3.997572 7.725519 9.503562 4.789061 6.193193 21 C 4.713032 8.846411 10.879095 6.129224 7.228017 22 C 6.089151 10.074017 11.671862 7.017941 8.154043 23 C 6.786803 10.325060 11.236859 6.815001 8.188489 24 C 6.319369 9.389665 9.912463 5.641411 7.292794 25 C 5.003650 8.061358 8.975378 4.496798 6.245460 26 C 5.292657 2.384767 3.640188 2.372763 3.046869 27 C 6.453026 3.634095 2.357013 2.658615 3.699898 28 C 7.622417 4.079072 1.361782 4.041688 4.712249 29 C 7.882545 3.624397 2.361958 4.964443 5.187674 30 C 6.969326 2.347626 3.619738 4.816492 4.741117 31 C 5.648407 1.367241 4.073993 3.704274 3.707070 32 H 8.029173 6.953450 6.946886 4.927360 3.138167 33 H 6.766846 3.399943 5.142599 4.354732 2.139041 34 H 4.120260 4.822411 5.735652 0.976305 3.337971 35 H 2.836774 2.326473 6.282537 3.369854 4.117470 36 H 2.451469 7.309839 10.638676 6.057963 6.881135 37 H 4.436271 8.879127 11.428001 6.642564 7.493022 38 H 6.779488 10.947138 12.728348 8.043512 9.017230 39 H 7.142963 9.810172 9.730864 5.814936 7.600714 40 H 4.955365 7.419356 7.949031 3.629414 5.708277 41 H 6.589959 4.525324 2.587694 2.259028 3.821798 42 H 8.915218 4.508361 2.605059 6.006285 6.154580 43 H 7.413335 2.555473 4.516808 5.785695 5.465652 44 H 4.106469 2.374442 6.218036 3.376544 2.074868 45 H 3.491947 3.899433 6.787408 2.716745 2.049113 46 H 4.241429 4.649551 5.506385 2.712157 5.287076 47 H 3.488858 4.358100 6.617567 3.994705 6.002342 48 H 4.632575 3.427072 4.936266 3.417699 5.307780 6 7 8 9 10 6 N 0.000000 7 N 2.259713 0.000000 8 N 4.598662 6.566003 0.000000 9 N 9.437243 11.560334 7.643527 0.000000 10 C 1.321696 1.361954 5.897262 10.268042 0.000000 11 C 2.208436 1.324480 5.773676 11.569362 2.098877 12 C 2.456527 3.617959 3.439008 10.161268 3.497942 13 C 3.369054 4.472615 3.013129 10.077355 4.370696 14 C 4.682198 5.948259 2.487774 10.072305 5.805003 15 C 5.859036 7.027499 3.184069 10.378264 6.914063 16 C 4.796084 6.492197 1.303156 8.904246 6.068957 17 C 6.107046 8.094613 2.309221 7.764419 7.421023 18 C 5.385403 7.491606 1.384564 6.866987 6.695771 19 C 8.504342 10.675150 6.503854 1.156880 9.412788 20 C 5.824056 8.048933 2.472342 5.393733 7.061252 21 C 6.771190 9.018503 3.750556 4.828757 7.968178 22 C 7.517598 9.774490 4.896012 3.506329 8.618562 23 C 7.440306 9.662284 5.107608 2.585144 8.456946 24 C 6.588700 8.763728 4.262259 3.506497 7.606209 25 C 5.728496 7.918023 2.877683 4.830302 6.867121 26 C 4.088427 4.434384 4.467538 11.406850 4.733477 27 C 4.473093 4.582910 5.214570 11.554429 4.886150 28 C 5.547903 5.156680 6.558423 12.860363 5.724503 29 C 6.234447 5.588248 7.246444 13.966776 6.378161 30 C 5.964994 5.461280 6.734212 13.856031 6.260615 31 C 4.958661 4.900179 5.414831 12.644854 5.483999 32 H 2.101615 2.154710 6.533188 10.033212 1.079587 33 H 3.237560 2.147013 6.247397 12.485692 3.154916 34 H 3.410764 5.175955 1.941525 8.206683 4.561971 35 H 5.119628 6.141921 3.324127 10.963044 6.176627 36 H 6.956600 8.962752 3.352166 7.724094 8.252540 37 H 7.142158 9.344530 4.096900 5.627500 8.359079 38 H 8.358214 10.602882 5.853004 3.491832 9.430811 39 H 6.832419 8.903379 4.895511 3.492672 7.738646 40 H 5.278751 7.363060 2.527795 5.638835 6.394654 41 H 4.279122 4.675167 4.955643 10.740938 4.716292 42 H 7.177658 6.313200 8.315412 14.961151 7.199864 43 H 6.752312 6.110238 7.497380 14.775522 7.012309 44 H 3.263833 3.959392 4.122470 11.074541 4.123451 45 H 2.530178 4.191647 2.833306 9.330823 3.759855 46 H 5.818257 7.122916 3.011635 9.657713 6.865936 47 H 6.745057 7.996112 3.472941 10.549113 7.858772 48 H 6.192279 7.029767 4.192560 11.343947 7.108086 11 12 13 14 15 11 C 0.000000 12 C 2.537264 0.000000 13 C 3.422174 1.562157 0.000000 14 C 4.823961 2.551919 1.575323 0.000000 15 C 5.947725 3.942386 2.589839 1.542426 0.000000 16 C 5.494785 2.990367 2.541535 1.510806 2.495273 17 C 7.257177 4.813486 4.844232 3.930132 4.697383 18 C 6.775325 4.447231 4.313215 3.687567 4.366843 19 C 10.602560 9.087077 8.998514 8.947006 9.283412 20 C 7.537323 5.452812 5.337054 4.953275 5.496478 21 C 8.569121 6.530755 6.603745 6.175638 6.781382 22 C 9.472622 7.617316 7.672860 7.373984 7.898008 23 C 9.468330 7.793886 7.698148 7.570987 7.956038 24 C 8.547363 6.919509 6.647585 6.618296 6.900259 25 C 7.539200 5.705278 5.384149 5.253584 5.592326 26 C 3.349061 2.540201 1.532885 2.558049 3.015754 27 C 3.798953 3.608278 2.544451 3.646382 3.699115 28 C 4.459133 4.750726 3.816267 4.789577 4.674892 29 C 4.752123 5.125148 4.369754 5.152694 5.100793 30 C 4.392914 4.436519 3.865047 4.447805 4.625964 31 C 3.691073 3.149175 2.576575 3.151646 3.609404 32 H 3.141281 4.483647 5.302622 6.719180 7.786077 33 H 1.078602 2.873876 3.612336 4.882867 5.939528 34 H 4.501957 2.711728 1.945595 2.478647 3.091332 35 H 4.905249 2.727123 2.170765 1.090672 2.152095 36 H 8.157845 5.758758 5.896696 4.962481 5.696408 37 H 8.823122 6.702635 6.909224 6.350447 7.056593 38 H 10.326782 8.490088 8.640249 8.304643 8.869166 39 H 8.782867 7.357198 6.973914 7.086414 7.243107 40 H 6.952068 5.186030 4.648796 4.627519 4.837018 41 H 4.102590 3.845196 2.737809 3.888269 3.871138 42 H 5.583011 6.172225 5.451625 6.200959 6.059372 43 H 5.023923 5.118364 4.713053 5.120418 5.326165 44 H 2.728835 1.089045 2.194728 2.803088 4.223323 45 H 3.308764 1.088398 2.179305 2.741436 4.204007 46 H 6.183524 4.281252 2.836932 2.184365 1.090950 47 H 6.878640 4.720295 3.532755 2.171673 1.091680 48 H 5.920302 4.258074 2.852418 2.182448 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442238 0.000000 18 C 2.237692 1.371230 0.000000 19 C 7.756804 6.621096 5.710110 0.000000 20 C 3.607419 2.539330 1.473319 4.236853 0.000000 21 C 4.740912 3.026700 2.508256 3.720134 1.405247 22 C 5.997100 4.407913 3.781407 2.454154 2.428908 23 C 6.344984 5.217735 4.281853 1.428263 2.808590 24 C 5.555856 4.957543 3.773919 2.453743 2.429241 25 C 4.170005 3.777476 2.495120 3.721189 1.404241 26 C 3.892552 6.283665 5.801271 10.356754 6.815658 27 C 4.896249 7.268003 6.587237 10.569952 7.406258 28 C 6.148103 8.559029 7.935700 11.896965 8.780222 29 C 6.612637 9.036068 8.599028 12.964017 9.595271 30 C 5.911465 8.272502 8.020319 12.801557 9.155844 31 C 4.572995 6.913223 6.673308 11.569510 7.834543 32 H 6.864410 8.030773 7.224038 9.266762 7.389697 33 H 5.759973 7.660203 7.305377 11.489190 8.210191 34 H 2.435627 4.200130 3.194751 7.149772 3.815181 35 H 2.116832 4.264799 4.338901 9.823856 5.714037 36 H 3.497900 1.078005 2.214674 6.620227 2.945206 37 H 4.854481 2.733053 2.735490 4.580648 2.164329 38 H 6.883054 5.063632 4.651139 2.677971 3.408908 39 H 6.191604 5.896062 4.640184 2.677850 3.409294 40 H 3.791912 4.056400 2.698875 4.589847 2.153354 41 H 4.911196 7.161223 6.304336 9.799439 6.935597 42 H 7.674258 10.100537 9.671552 13.974543 10.660487 43 H 6.559122 8.839244 8.727159 13.702714 9.938305 44 H 3.378237 5.135651 5.041969 9.982523 6.190067 45 H 2.580408 3.957856 3.606545 8.244556 4.574816 46 H 2.786377 4.827759 4.216071 8.600066 5.109760 47 H 2.698380 4.502975 4.407280 9.445467 5.590965 48 H 3.448820 5.728558 5.423032 10.264902 6.545714 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.414581 1.404196 0.000000 24 C 2.790154 2.427502 1.402589 0.000000 25 C 2.415216 2.790271 2.414695 1.387331 0.000000 26 C 8.111742 9.154197 9.096368 7.966475 6.749346 27 C 8.758911 9.666721 9.409086 8.167390 7.078225 28 C 10.137153 11.044415 10.760564 9.495998 8.432198 29 C 10.919605 11.926065 11.765371 10.552147 9.406966 30 C 10.417648 11.525220 11.527078 10.406489 9.170297 31 C 9.070423 10.202194 10.266604 9.198773 7.929984 32 H 8.206034 8.699815 8.444585 7.649346 7.089731 33 H 9.270247 10.255738 10.305598 9.366479 8.280764 34 H 5.164209 6.059744 5.897172 4.761413 3.561322 35 H 6.826546 8.097103 8.424180 7.558527 6.179954 36 H 2.923375 4.250882 5.288601 5.307350 4.310451 37 H 1.082564 2.128515 3.388227 3.872555 3.403141 38 H 2.144448 1.082635 2.159453 3.408980 3.872896 39 H 3.872950 3.409327 2.158032 1.082797 2.146174 40 H 3.396675 3.871746 3.393148 2.138629 1.081484 41 H 8.302703 9.096067 8.709255 7.418192 6.430867 42 H 11.991982 12.986829 12.796156 11.562053 10.439652 43 H 11.156432 12.316341 12.399321 11.322416 10.053109 44 H 7.190439 8.357524 8.657844 7.852134 6.598546 45 H 5.554512 6.657218 6.935297 6.182083 4.977634 46 H 6.457022 7.445427 7.335822 6.188028 4.961552 47 H 6.772265 7.930565 8.103416 7.153539 5.845980 48 H 7.847364 8.951233 8.959647 7.851391 6.570336 26 27 28 29 30 26 C 0.000000 27 C 1.398790 0.000000 28 C 2.408966 1.384122 0.000000 29 C 2.836946 2.433305 1.384004 0.000000 30 C 2.450471 2.787885 2.376472 1.392301 0.000000 31 C 1.396166 2.376645 2.712260 2.395220 1.384488 32 H 5.708339 5.726892 6.538118 7.276340 7.261772 33 H 3.183594 3.731022 4.144605 4.132345 3.631755 34 H 3.209071 3.611768 4.992894 5.888627 5.652840 35 H 2.795069 4.078687 5.038519 5.108667 4.152468 36 H 7.332215 8.340081 9.626360 10.072756 9.263931 37 H 8.432223 9.219874 10.587110 11.259332 10.634121 38 H 10.140214 10.697870 12.078902 12.933112 12.487096 39 H 8.172126 8.188226 9.461521 10.607625 10.603761 40 H 5.910734 6.124406 7.455946 8.477753 8.331560 41 H 2.150675 1.080242 2.142683 3.403366 3.867930 42 H 3.918910 3.408633 2.149416 1.082135 2.163923 43 H 3.415777 3.869829 3.372653 2.162214 1.082448 44 H 2.783470 4.037229 4.984845 5.061650 4.127065 45 H 3.478086 4.498133 5.726672 6.171377 5.474622 46 H 3.352523 3.695257 4.751539 5.439767 5.211654 47 H 4.020648 4.761236 5.658363 5.962798 5.388340 48 H 2.682270 3.237051 3.955057 4.238432 3.822423 31 32 33 34 35 31 C 0.000000 32 H 6.523455 0.000000 33 H 3.116374 4.167718 0.000000 34 H 4.456541 5.209365 5.052672 0.000000 35 H 2.878442 7.161047 4.766508 3.480698 0.000000 36 H 7.905801 8.811996 8.567336 5.240573 5.202167 37 H 9.262373 8.655519 9.463165 5.703563 6.849841 38 H 11.147128 9.469871 11.114796 7.087536 8.965916 39 H 9.474025 7.700989 9.625824 5.033097 8.089367 40 H 7.150133 6.683074 7.656415 2.750620 5.637066 41 H 3.365801 5.420272 4.297818 3.168675 4.555132 42 H 3.387511 8.053851 4.899751 6.938968 6.114851 43 H 2.136505 8.031672 4.121164 6.576143 4.623479 44 H 2.875279 5.156601 2.702018 3.678324 2.531555 45 H 4.146508 4.608145 3.802009 2.593608 3.016806 46 H 4.247248 7.637800 6.322644 2.692341 3.065964 47 H 4.414587 8.730767 6.836160 3.899880 2.495758 48 H 3.040939 8.023203 5.751945 3.764552 2.478235 36 37 38 39 40 36 H 0.000000 37 H 2.281557 0.000000 38 H 4.699362 2.448445 0.000000 39 H 6.323230 4.955333 4.304863 0.000000 40 H 4.791707 4.301379 4.954374 2.464359 0.000000 41 H 8.234907 8.871786 10.147608 7.338685 5.433430 42 H 11.133755 12.338541 13.999737 11.575448 9.490523 43 H 9.782065 11.292012 13.248590 11.570791 9.254941 44 H 6.011951 7.222357 9.177802 8.351113 6.128938 45 H 4.850694 5.680583 7.488405 6.729939 4.628064 46 H 5.839584 6.887484 8.461964 6.417712 4.104737 47 H 5.395383 6.947267 8.846622 7.579576 5.216710 48 H 6.723628 8.125796 9.933698 8.117317 5.746751 41 42 43 44 45 41 H 0.000000 42 H 4.287126 0.000000 43 H 4.950004 2.519221 0.000000 44 H 4.513692 6.062656 4.607508 0.000000 45 H 4.566493 7.229783 6.132432 1.765048 0.000000 46 H 3.563450 6.386364 6.033340 4.794610 4.462137 47 H 4.951920 6.871428 5.951971 4.883292 4.840428 48 H 3.623022 5.130326 4.500796 4.412165 4.756093 46 47 48 46 H 0.000000 47 H 1.770480 0.000000 48 H 1.772702 1.766871 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): 0.2256754 0.0705529 0.0648352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90407 -24.70898 -24.70222 -19.13427 -14.41424 Alpha occ. eigenvalues -- -14.35101 -14.34031 -14.32963 -14.32008 -10.27861 Alpha occ. eigenvalues -- -10.27462 -10.27356 -10.26341 -10.24974 -10.23603 Alpha occ. eigenvalues -- -10.23349 -10.23069 -10.23013 -10.22951 -10.22214 Alpha occ. eigenvalues -- -10.21843 -10.21672 -10.21531 -10.20768 -10.20730 Alpha occ. eigenvalues -- -10.20386 -10.20241 -10.20027 -10.19963 -10.19772 Alpha occ. eigenvalues -- -10.17410 -7.99020 -5.95284 -5.94912 -5.94658 Alpha occ. eigenvalues -- -1.24573 -1.23904 -1.09466 -1.05006 -0.99384 Alpha occ. eigenvalues -- -0.93171 -0.92019 -0.89413 -0.89211 -0.85979 Alpha occ. eigenvalues -- -0.83734 -0.82345 -0.81322 -0.79084 -0.77797 Alpha occ. eigenvalues -- -0.77236 -0.75539 -0.74334 -0.68844 -0.67376 Alpha occ. eigenvalues -- -0.65774 -0.64867 -0.64085 -0.64048 -0.62094 Alpha occ. eigenvalues -- -0.60980 -0.60412 -0.57529 -0.57361 -0.55948 Alpha occ. eigenvalues -- -0.55278 -0.55009 -0.53531 -0.53023 -0.51147 Alpha occ. eigenvalues -- -0.50356 -0.49468 -0.49348 -0.48505 -0.48137 Alpha occ. eigenvalues -- -0.47559 -0.47217 -0.46336 -0.45666 -0.45579 Alpha occ. eigenvalues -- -0.44881 -0.44671 -0.44500 -0.44102 -0.43790 Alpha occ. eigenvalues -- -0.43072 -0.41974 -0.41679 -0.41563 -0.40382 Alpha occ. eigenvalues -- -0.39764 -0.39225 -0.39111 -0.38463 -0.38094 Alpha occ. eigenvalues -- -0.37623 -0.37454 -0.36750 -0.36642 -0.35537 Alpha occ. eigenvalues -- -0.35234 -0.34844 -0.31609 -0.31203 -0.30474 Alpha occ. eigenvalues -- -0.30091 -0.29965 -0.29799 -0.28422 -0.28173 Alpha occ. eigenvalues -- -0.27729 -0.26209 -0.24482 Alpha virt. eigenvalues -- -0.08130 -0.05205 -0.04278 -0.03329 -0.02497 Alpha virt. eigenvalues -- -0.01855 -0.01238 -0.00865 -0.00035 0.00385 Alpha virt. eigenvalues -- 0.00749 0.00804 0.01024 0.01117 0.01395 Alpha virt. eigenvalues -- 0.02091 0.02225 0.02354 0.02587 0.02791 Alpha virt. eigenvalues -- 0.03070 0.03445 0.04051 0.04281 0.04508 Alpha virt. eigenvalues -- 0.05102 0.05285 0.05405 0.05611 0.06054 Alpha virt. eigenvalues -- 0.06255 0.06419 0.07014 0.07239 0.07320 Alpha virt. eigenvalues -- 0.07706 0.07949 0.08213 0.08364 0.08839 Alpha virt. eigenvalues -- 0.09074 0.09255 0.09821 0.09886 0.10089 Alpha virt. eigenvalues -- 0.10329 0.10437 0.10623 0.10774 0.11068 Alpha virt. eigenvalues -- 0.11303 0.11605 0.11835 0.12031 0.12208 Alpha virt. eigenvalues -- 0.12483 0.12645 0.12725 0.12796 0.13045 Alpha virt. eigenvalues -- 0.13100 0.13257 0.13442 0.13559 0.13760 Alpha virt. eigenvalues -- 0.13976 0.14161 0.14387 0.14525 0.14829 Alpha virt. eigenvalues -- 0.14960 0.15171 0.15434 0.15561 0.15858 Alpha virt. eigenvalues -- 0.15943 0.16232 0.16356 0.16569 0.16769 Alpha virt. eigenvalues -- 0.17070 0.17297 0.17423 0.17745 0.18037 Alpha virt. eigenvalues -- 0.18328 0.18524 0.18617 0.18739 0.18914 Alpha virt. eigenvalues -- 0.19080 0.19426 0.19678 0.19866 0.20239 Alpha virt. eigenvalues -- 0.20492 0.20509 0.20863 0.21001 0.21138 Alpha virt. eigenvalues -- 0.21787 0.22048 0.22159 0.22450 0.22543 Alpha virt. eigenvalues -- 0.22996 0.23188 0.23357 0.23478 0.23664 Alpha virt. eigenvalues -- 0.24191 0.24389 0.24498 0.24596 0.24869 Alpha virt. eigenvalues -- 0.24989 0.25305 0.25518 0.25717 0.25798 Alpha virt. eigenvalues -- 0.26215 0.26278 0.26350 0.26723 0.26891 Alpha virt. eigenvalues -- 0.27034 0.27092 0.27482 0.27559 0.27868 Alpha virt. eigenvalues -- 0.28039 0.28215 0.28379 0.28881 0.29188 Alpha virt. eigenvalues -- 0.29404 0.29437 0.29720 0.30086 0.30293 Alpha virt. eigenvalues -- 0.30825 0.30956 0.31045 0.31389 0.31397 Alpha virt. eigenvalues -- 0.31684 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2.72412 Alpha virt. eigenvalues -- 2.73450 2.74067 2.74987 2.75650 2.76117 Alpha virt. eigenvalues -- 2.76746 2.76993 2.77323 2.78099 2.78796 Alpha virt. eigenvalues -- 2.80418 2.80625 2.81046 2.81806 2.82029 Alpha virt. eigenvalues -- 2.82736 2.82876 2.84302 2.84810 2.85276 Alpha virt. eigenvalues -- 2.86633 2.88158 2.89185 2.90148 2.90504 Alpha virt. eigenvalues -- 2.90839 2.92130 2.92601 2.92936 2.94195 Alpha virt. eigenvalues -- 2.95153 2.96009 2.96775 2.97360 2.98702 Alpha virt. eigenvalues -- 3.00366 3.01148 3.01734 3.02554 3.05265 Alpha virt. eigenvalues -- 3.06241 3.06647 3.07654 3.08110 3.09362 Alpha virt. eigenvalues -- 3.10692 3.13221 3.13598 3.13740 3.16793 Alpha virt. eigenvalues -- 3.17760 3.19147 3.19558 3.19993 3.20764 Alpha virt. eigenvalues -- 3.23171 3.24012 3.25896 3.27053 3.30435 Alpha virt. eigenvalues -- 3.34658 3.36490 3.37648 3.40852 3.42489 Alpha virt. eigenvalues -- 3.43456 3.47297 3.49820 3.52427 3.53635 Alpha virt. eigenvalues -- 3.54322 3.55229 3.57129 3.57889 3.61255 Alpha virt. eigenvalues -- 3.65971 3.67784 3.68928 3.69918 3.74365 Alpha virt. eigenvalues -- 3.77850 3.79119 3.80037 3.80790 3.82112 Alpha virt. eigenvalues -- 3.83024 3.84328 3.85700 3.87893 3.90996 Alpha virt. eigenvalues -- 3.92005 3.94426 3.95241 3.96763 3.97163 Alpha virt. eigenvalues -- 3.97820 3.98900 4.00615 4.01124 4.03358 Alpha virt. eigenvalues -- 4.04875 4.06001 4.07620 4.08952 4.12302 Alpha virt. eigenvalues -- 4.12593 4.15308 4.16993 4.19464 4.20337 Alpha virt. eigenvalues -- 4.22929 4.25376 4.36035 4.47179 4.47814 Alpha virt. eigenvalues -- 4.59954 4.61063 4.64672 4.80510 4.82368 Alpha virt. eigenvalues -- 4.84372 4.85875 4.88290 5.07499 5.09359 Alpha virt. eigenvalues -- 5.21343 5.43660 5.52607 5.72985 6.34029 Alpha virt. eigenvalues -- 6.39008 6.44743 6.52116 6.70548 6.80522 Alpha virt. eigenvalues -- 8.04523 17.30517 17.49356 17.54108 23.55892 Alpha virt. eigenvalues -- 23.58928 23.75504 23.76546 23.85150 23.85872 Alpha virt. eigenvalues -- 23.88216 23.90286 23.92344 23.93410 23.93756 Alpha virt. eigenvalues -- 23.94565 23.99619 24.00737 24.01279 24.04966 Alpha virt. eigenvalues -- 24.08132 24.08548 24.09409 24.15914 24.17117 Alpha virt. eigenvalues -- 24.45004 35.48334 35.53701 35.64485 35.68094 Alpha virt. eigenvalues -- 35.88009 50.01679 66.80013 66.83477 189.22782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.184499 0.000431 0.000005 -0.035130 -0.023026 0.009541 2 F 0.000431 8.992856 0.000133 -0.001296 -0.004265 0.000172 3 F 0.000005 0.000133 9.156602 0.000532 0.000436 0.000073 4 O -0.035130 -0.001296 0.000532 7.892969 -0.003409 0.012726 5 N -0.023026 -0.004265 0.000436 -0.003409 7.299792 0.092989 6 N 0.009541 0.000172 0.000073 0.012726 0.092989 7.048906 7 N -0.001010 -0.000241 0.000331 -0.002624 0.036215 -0.026692 8 N -0.066080 -0.000330 -0.000023 0.070989 -0.002007 -0.012657 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004318 -0.002315 0.000503 -0.001896 -0.081958 0.213123 11 C 0.013833 0.006795 -0.005980 -0.002058 -0.071328 -0.139651 12 C 0.081209 -0.113843 -0.002617 -0.107961 -0.593606 -0.655050 13 C 0.090476 -0.037956 -0.015849 0.420623 -0.100351 0.219071 14 C -0.098378 -0.035096 0.001961 0.254201 0.027962 -0.072130 15 C -0.196559 0.006830 -0.002579 -0.009347 -0.013513 -0.008687 16 C -2.323131 -0.032661 0.000395 -0.071349 -0.078845 -0.027461 17 C -4.151901 -0.000349 -0.000003 -0.012723 0.029297 -0.016569 18 C 3.813067 -0.000247 0.000030 -0.000404 0.034042 0.053113 19 C -0.022517 -0.000000 -0.000000 -0.000033 0.000092 -0.000141 20 C 0.280067 -0.000062 -0.000001 0.002981 0.009635 0.001145 21 C -0.412581 -0.000020 0.000000 -0.008648 0.004246 0.002688 22 C -0.152328 -0.000001 -0.000000 -0.000767 0.000670 0.000529 23 C -0.030251 -0.000001 -0.000000 -0.003372 -0.000760 -0.000577 24 C -0.013134 -0.000000 0.000001 0.009007 0.001114 -0.004523 25 C 0.622922 0.000015 -0.000007 -0.005620 -0.019959 0.002972 26 C -0.043351 -0.199514 -0.077277 -0.727674 -0.054357 0.269437 27 C 0.042855 0.074136 -0.215053 0.180551 0.368110 0.117326 28 C -0.004511 -0.007167 0.614941 0.165685 0.096040 -0.025705 29 C 0.004568 0.054271 -0.258813 0.016706 0.039481 0.045671 30 C -0.019491 -0.070258 0.041607 0.000146 -0.016774 -0.092189 31 C 0.066095 0.543165 -0.006081 -0.153819 -0.048451 0.112033 32 H 0.000185 -0.000041 -0.000019 0.000100 0.009495 -0.067093 33 H 0.003056 -0.004736 -0.000717 -0.000139 -0.084600 -0.017167 34 H 0.031841 -0.001954 0.001099 0.109103 -0.027635 0.051979 35 H -0.028015 -0.010645 0.000135 0.029685 0.000896 -0.007495 36 H -0.186976 0.000009 0.000000 -0.000398 -0.000348 0.000179 37 H 0.042782 -0.000002 0.000000 -0.000128 -0.000051 0.000040 38 H -0.001668 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000046 -0.000000 -0.000000 0.000061 0.000139 0.000179 40 H 0.001638 0.000056 0.000006 0.005024 -0.000537 -0.004281 41 H -0.000398 0.000863 -0.027188 0.009303 0.002362 -0.010712 42 H -0.000031 0.001308 -0.023665 -0.000132 0.000201 0.000389 43 H 0.000189 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-0.000000 0.000014 0.003873 -0.020108 44 H 0.000041 -0.000016 -0.000008 -0.000433 0.002534 0.000221 45 H -0.001391 0.000088 0.000011 -0.003465 -0.002344 -0.000211 46 H 0.000121 -0.000037 0.000401 -0.008283 -0.006497 -0.000065 47 H -0.000206 0.000024 -0.000114 0.004107 0.001550 0.000176 48 H -0.000041 0.000002 -0.000010 0.000584 0.002982 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023914 -0.090633 0.011865 -0.029131 -0.015792 2 F -0.015657 -0.017732 -0.001533 -0.002043 0.002475 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000108 -0.000468 4 O -0.000236 0.010205 -0.004737 0.006172 0.002068 0.000406 5 N -0.001690 -0.081390 0.037095 -0.003680 0.000820 0.001549 6 N -0.000742 0.005264 -0.004573 0.001839 -0.000371 -0.000878 7 N -0.000057 0.002517 0.006500 0.000010 0.000031 0.000215 8 N -0.000101 -0.000453 0.002681 0.017858 -0.010262 0.017427 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021545 -0.008793 -0.000594 0.000261 -0.000090 11 C 0.003485 -0.025067 0.028980 0.000900 -0.000902 -0.005109 12 C -0.006325 0.400816 0.440034 0.000221 -0.016907 -0.020405 13 C 0.018989 -0.044395 -0.171864 -0.117088 0.031555 -0.074554 14 C -0.006576 -0.182418 0.152189 0.075533 -0.077739 -0.132725 15 C 0.003719 0.034017 -0.049066 0.386536 0.507350 0.465047 16 C -0.012572 0.098563 -0.028105 -0.045315 0.039583 -0.011327 17 C 0.000068 0.036546 0.085594 -0.025585 0.047190 0.006973 18 C -0.000874 -0.108703 -0.042423 0.057383 -0.116384 0.019025 19 C 0.000000 0.000066 0.001353 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008284 0.016460 0.009915 -0.002644 0.000259 21 C -0.000022 -0.005591 0.019313 0.005828 -0.003232 0.001040 22 C -0.000001 -0.001483 0.005473 0.001431 0.000331 -0.000121 23 C 0.000001 0.000365 0.002292 0.001190 -0.000492 -0.000161 24 C 0.000023 0.001181 -0.000605 -0.009886 0.001825 -0.000102 25 C 0.000086 0.002856 -0.033706 0.006153 -0.005288 -0.002102 26 C 0.000560 0.067875 -0.139688 -0.059898 0.040781 0.035387 27 C 0.087836 -0.012811 0.002683 0.033957 0.000549 0.004318 28 C 0.104617 -0.019502 0.024480 0.004803 0.009647 -0.032367 29 C -0.212465 0.033643 -0.014959 0.004111 -0.001208 0.002572 30 C 0.807440 -0.079480 0.020594 -0.011992 -0.003393 0.046337 31 C -0.492352 0.266747 -0.104670 -0.023717 -0.030059 0.060463 32 H 0.000008 -0.000105 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000482 -0.019781 0.003935 0.000270 -0.000339 -0.001289 34 H -0.001100 0.003768 -0.000280 0.025182 -0.014636 -0.007844 35 H -0.001479 -0.036964 0.031877 0.017507 -0.044780 -0.005991 36 H -0.000001 0.000602 0.001419 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001391 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000011 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000433 -0.003465 -0.008283 0.004107 0.000584 41 H 0.003873 0.002534 -0.002344 -0.006497 0.001550 0.002982 42 H -0.020108 0.000221 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.492159 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.558748 -0.070876 -0.002237 0.003941 0.000738 45 H 0.000516 -0.070876 0.581767 0.002288 -0.004714 0.000425 46 H -0.000121 -0.002237 0.002288 0.500875 -0.034349 -0.027772 47 H 0.000267 0.003941 -0.004714 -0.034349 0.554025 -0.023535 48 H -0.000354 0.000738 0.000425 -0.027772 -0.023535 0.540879 Mulliken charges: 1 1 S -0.335506 2 F -0.120648 3 F -0.183857 4 O -0.045370 5 N 0.219850 6 N -0.066044 7 N -0.209684 8 N 0.429716 9 N -0.251742 10 C -0.034393 11 C -0.149037 12 C -1.227589 13 C 0.375173 14 C -0.070713 15 C -0.801869 16 C 0.310675 17 C 0.040859 18 C -0.564223 19 C -1.830490 20 C 0.930843 21 C -0.396033 22 C -0.684673 23 C 2.218778 24 C -0.761042 25 C -0.035027 26 C 0.959709 27 C -0.080753 28 C -0.544753 29 C 0.129608 30 C -0.258712 31 C -0.937207 32 H 0.205362 33 H 0.232699 34 H 0.390514 35 H 0.266013 36 H 0.338755 37 H 0.135884 38 H 0.232853 39 H 0.243713 40 H 0.118367 41 H 0.231966 42 H 0.245798 43 H 0.248587 44 H 0.233499 45 H 0.311333 46 H 0.207203 47 H 0.172049 48 H 0.159560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335506 2 F -0.120648 3 F -0.183857 4 O 0.345144 5 N 0.219850 6 N -0.066044 7 N -0.209684 8 N 0.429716 9 N -0.251742 10 C 0.170968 11 C 0.083663 12 C -0.682757 13 C 0.375173 14 C 0.195300 15 C -0.263056 16 C 0.310675 17 C 0.379614 18 C -0.564223 19 C -1.830490 20 C 0.930843 21 C -0.260150 22 C -0.451820 23 C 2.218778 24 C -0.517329 25 C 0.083339 26 C 0.959709 27 C 0.151213 28 C -0.544753 29 C 0.375406 30 C -0.010124 31 C -0.937207 Electronic spatial extent (au): = 100279.0190 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3657 Y= 0.9930 Z= -3.1312 Tot= 12.7946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8941 YY= -199.7482 ZZ= -238.2540 XY= -99.6008 XZ= -91.3250 YZ= -1.9366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0714 YY= 15.2172 ZZ= -23.2886 XY= -99.6008 XZ= -91.3250 YZ= -1.9366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3321 YYY= -5268.5389 ZZZ= -4004.6640 XYY= -1030.9413 XXY= -1719.4738 XXZ= -1237.9317 XZZ= -1024.2111 YZZ= -1537.8542 YYZ= -1190.8318 XYZ= -554.8737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.9856 YYYY= -97550.2749 ZZZZ= -60619.0611 XXXY= -2261.0452 XXXZ= -2871.4109 YYYX= -12083.3339 YYYZ= -27557.7568 ZZZX= -12708.2968 ZZZY= -23859.7679 XXYY= -16581.0108 XXZZ= -11158.0772 YYZZ= -21724.7511 XXYZ= -8500.1700 YYXZ= -4918.3558 ZZXY= -5368.7781 N-N= 3.100710485625D+03 E-N=-1.040915485159D+04 KE= 1.789675854363D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,-2.9347703 832,8.0797889135,6.766646342\F,-1.9903521554,10.8034014736,2.725599950 1\F,2.4292970184,9.2697622125,-0.0524426586\O,1.1115869051,8.452843342 2,4.496226961\N,1.1093458917,11.3022356834,5.0509669439\N,2.1287309748 ,11.1153841834,5.9325516816\N,2.61860167,12.8034929605,4.5124754823\N, -0.4822350991,7.3760680453,6.5225179901\N,3.7243245548,4.0269572254,11 .9549963531\C,3.0057893278,12.034356625,5.5676696306\C,1.4234132346,12 .3148070018,4.2175881589\C,-0.0942613093,10.4830053164,5.1001283705\C, -0.0380310299,9.220591794,4.181714176\C,-1.3425123328,8.3672026996,4.4 090865532\C,-1.4047108292,7.1340818876,3.4846281778\C,-1.4531014897,7. 9269521831,5.8500881399\C,-2.1521073371,7.3474309179,8.117261433\C,-0. 849769341,7.0426570753,7.8151013888\C,2.9538965068,4.5372392611,11.258 9897058\C,0.1292472979,6.4040791705,8.711992857\C,-0.1243807982,6.2666 237264,10.0873104167\C,0.7948646553,5.6551069117,10.9245904574\C,2.002 3440184,5.1668266925,10.3998600039\C,2.2705442582,5.3017785649,9.02978 28097\C,1.341937166,5.9142508256,8.2007754154\C,0.0896654207,9.6370150 956,2.7120129875\C,1.2119626393,9.2624206828,1.9658624534\C,1.32216419 32,9.6519694501,0.6422686075\C,0.3610553763,10.4094547243,-0.004224975 \C,-0.7620805148,10.7906978583,0.7249665777\C,-0.8715960896,10.4027007 007,2.0494555336\H,3.9477183939,12.1575704131,6.0805975227\H,0.7662257 201,12.6624342062,3.4361524149\H,0.9258546957,7.9810589232,5.330549987 5\H,-2.1982073126,9.0065594508,4.1886897435\H,-2.694745229,7.176307598 5,9.0328790948\H,-1.0425531436,6.6485102951,10.5151731819\H,0.58644103 9,5.5585637428,11.9825783778\H,3.2002196276,4.9261969019,8.6210135348\ H,1.551802472,6.0100626718,7.1441849743\H,1.9880778504,8.6678754052,2. 4253015589\H,0.4841363204,10.6926910951,-1.0413579334\H,-1.5491642246, 11.382921868,0.2761195783\H,-0.9452548367,11.1090128762,4.8356583931\H ,-0.2091830354,10.1695822557,6.1360669996\H,-0.5461003411,6.4810991609 ,3.6476450319\H,-2.3141912887,6.5647462795,3.685792777\H,-1.4192981076 ,7.436633651,2.4364678377\\Version=ES64L-G16RevA.03\HF=-1795.827058\RM SD=7.499e-09\RMSF=5.745e-06\Dipole=-4.8650433,0.3906912,-1.2319048\Qua drupole=6.0008644,11.3136499,-17.3145144,-74.0507743,-67.897878,-1.439 8412\PG=C01 [X(C22H17F2N5O1S1)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 1 days 4 hours 22 minutes 5.6 seconds. Elapsed time: 0 days 7 hours 6 minutes 13.2 seconds. File lengths (MBytes): RWF= 555 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 00:15:41 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-92955.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9347703832,8.0797889135,6.766646342 F,0,-1.9903521554,10.8034014736,2.7255999501 F,0,2.4292970184,9.2697622125,-0.0524426586 O,0,1.1115869051,8.4528433422,4.496226961 N,0,1.1093458917,11.3022356834,5.0509669439 N,0,2.1287309748,11.1153841834,5.9325516816 N,0,2.61860167,12.8034929605,4.5124754823 N,0,-0.4822350991,7.3760680453,6.5225179901 N,0,3.7243245548,4.0269572254,11.9549963531 C,0,3.0057893278,12.034356625,5.5676696306 C,0,1.4234132346,12.3148070018,4.2175881589 C,0,-0.0942613093,10.4830053164,5.1001283705 C,0,-0.0380310299,9.220591794,4.181714176 C,0,-1.3425123328,8.3672026996,4.4090865532 C,0,-1.4047108292,7.1340818876,3.4846281778 C,0,-1.4531014897,7.9269521831,5.8500881399 C,0,-2.1521073371,7.3474309179,8.117261433 C,0,-0.849769341,7.0426570753,7.8151013888 C,0,2.9538965068,4.5372392611,11.2589897058 C,0,0.1292472979,6.4040791705,8.711992857 C,0,-0.1243807982,6.2666237264,10.0873104167 C,0,0.7948646553,5.6551069117,10.9245904574 C,0,2.0023440184,5.1668266925,10.3998600039 C,0,2.2705442582,5.3017785649,9.0297828097 C,0,1.341937166,5.9142508256,8.2007754154 C,0,0.0896654207,9.6370150956,2.7120129875 C,0,1.2119626393,9.2624206828,1.9658624534 C,0,1.3221641932,9.6519694501,0.6422686075 C,0,0.3610553763,10.4094547243,-0.004224975 C,0,-0.7620805148,10.7906978583,0.7249665777 C,0,-0.8715960896,10.4027007007,2.0494555336 H,0,3.9477183939,12.1575704131,6.0805975227 H,0,0.7662257201,12.6624342062,3.4361524149 H,0,0.9258546957,7.9810589232,5.3305499875 H,0,-2.1982073126,9.0065594508,4.1886897435 H,0,-2.694745229,7.1763075985,9.0328790948 H,0,-1.0425531436,6.6485102951,10.5151731819 H,0,0.586441039,5.5585637428,11.9825783778 H,0,3.2002196276,4.9261969019,8.6210135348 H,0,1.551802472,6.0100626718,7.1441849743 H,0,1.9880778504,8.6678754052,2.4253015589 H,0,0.4841363204,10.6926910951,-1.0413579334 H,0,-1.5491642246,11.382921868,0.2761195783 H,0,-0.9452548367,11.1090128762,4.8356583931 H,0,-0.2091830354,10.1695822557,6.1360669996 H,0,-0.5461003411,6.4810991609,3.6476450319 H,0,-2.3141912887,6.5647462795,3.685792777 H,0,-1.4192981076,7.436633651,2.4364678377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7243 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3672 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3618 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4177 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3485 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4568 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3245 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3032 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.089 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5753 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.091 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4733 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4283 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4052 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4042 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0826 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3962 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3841 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.384 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3604 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2777 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2113 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.3264 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4603 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8739 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7483 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6905 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7018 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8139 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4829 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4641 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2188 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3137 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8831 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3101 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3376 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4801 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3092 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3103 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6569 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2484 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9933 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8515 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3128 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7647 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3322 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8632 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6178 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4152 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8261 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9296 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.8825 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7712 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4204 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6662 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0899 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4335 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4389 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1118 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6651 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2812 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0474 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8479 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7552 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3918 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2152 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2268 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5578 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9852 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.357 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6546 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8763 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1415 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9813 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0925 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1718 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7356 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8803 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9712 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1483 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9638 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4953 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5395 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3663 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1356 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4959 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9081 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7996 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2921 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2668 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6786 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0546 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7368 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7945 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4686 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2162 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2788 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5049 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3022 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1096 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5882 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9881 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0249 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0594 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5486 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3371 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8276 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.9268 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -43.9066 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.4286 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2374 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7634 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2304 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1413 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7059 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3342 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.3836 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.2784 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.0568 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.1961 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.1418 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.3634 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1756 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7586 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0436 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6188 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.1143 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2334 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2365 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8176 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5103 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7406 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.9811 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.6648 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.6094 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.131 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.1854 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.5404 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.7773 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.9064 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.6322 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.6442 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.3803 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.0851 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.0366 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.9389 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7659 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.5862 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.6106 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.6845 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9379 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6122 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.284 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1658 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1301 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.42 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2577 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.1299 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.509 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.464 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4082 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7693 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.0708 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.057 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3042 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.0948 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.4478 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3262 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1312 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5069 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0357 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5438 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7136 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5273 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.6426 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.6476 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.5395 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.227 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.586 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4495 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.2039 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3665 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9801 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5377 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0456 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2802 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8635 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2219 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8565 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1356 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.499 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9199 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0151 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2847 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6201 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9953 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1258 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9695 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0508 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6339 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8185 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2354 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5241 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6241 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0388 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.8906 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3629 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.6031 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8326 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1335 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.943 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0671 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.2059 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.784 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9286 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.066 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0816 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9239 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0105 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.961 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.984 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0445 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8458 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1209 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1821 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8511 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 -2.934770 8.079789 6.766646 2 9 0 -1.990352 10.803401 2.725600 3 9 0 2.429297 9.269762 -0.052443 4 8 0 1.111587 8.452843 4.496227 5 7 0 1.109346 11.302236 5.050967 6 7 0 2.128731 11.115384 5.932552 7 7 0 2.618602 12.803493 4.512475 8 7 0 -0.482235 7.376068 6.522518 9 7 0 3.724325 4.026957 11.954996 10 6 0 3.005789 12.034357 5.567670 11 6 0 1.423413 12.314807 4.217588 12 6 0 -0.094261 10.483005 5.100128 13 6 0 -0.038031 9.220592 4.181714 14 6 0 -1.342512 8.367203 4.409087 15 6 0 -1.404711 7.134082 3.484628 16 6 0 -1.453101 7.926952 5.850088 17 6 0 -2.152107 7.347431 8.117261 18 6 0 -0.849769 7.042657 7.815101 19 6 0 2.953897 4.537239 11.258990 20 6 0 0.129247 6.404079 8.711993 21 6 0 -0.124381 6.266624 10.087310 22 6 0 0.794865 5.655107 10.924590 23 6 0 2.002344 5.166827 10.399860 24 6 0 2.270544 5.301779 9.029783 25 6 0 1.341937 5.914251 8.200775 26 6 0 0.089665 9.637015 2.712013 27 6 0 1.211963 9.262421 1.965862 28 6 0 1.322164 9.651969 0.642269 29 6 0 0.361055 10.409455 -0.004225 30 6 0 -0.762081 10.790698 0.724967 31 6 0 -0.871596 10.402701 2.049456 32 1 0 3.947718 12.157570 6.080598 33 1 0 0.766226 12.662434 3.436152 34 1 0 0.925855 7.981059 5.330550 35 1 0 -2.198207 9.006559 4.188690 36 1 0 -2.694745 7.176308 9.032879 37 1 0 -1.042553 6.648510 10.515173 38 1 0 0.586441 5.558564 11.982578 39 1 0 3.200220 4.926197 8.621014 40 1 0 1.551802 6.010063 7.144185 41 1 0 1.988078 8.667875 2.425302 42 1 0 0.484136 10.692691 -1.041358 43 1 0 -1.549164 11.382922 0.276120 44 1 0 -0.945255 11.109013 4.835658 45 1 0 -0.209183 10.169582 6.136067 46 1 0 -0.546100 6.481099 3.647645 47 1 0 -2.314191 6.564746 3.685793 48 1 0 -1.419298 7.436634 2.436468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963874 0.000000 3 F 8.757239 5.440852 0.000000 4 O 4.654780 4.275777 4.805633 0.000000 5 N 5.448174 3.906955 5.649603 2.902891 0.000000 6 N 5.962348 5.229600 6.270312 3.191666 1.360607 7 N 7.631160 5.332518 5.775947 4.604293 2.195814 8 N 2.563153 5.332693 7.435940 2.793845 4.484795 9 N 9.364185 12.796854 13.165967 9.058041 10.365009 10 C 7.236463 5.878268 6.289753 4.190851 2.097494 11 C 6.589904 4.020469 5.340156 3.884538 1.348503 12 C 4.076913 3.055519 5.864239 2.437278 1.456786 13 C 4.046530 2.904671 4.900838 1.417737 2.530872 14 C 2.859367 3.031318 5.911548 2.457139 3.877891 15 C 3.742604 3.792493 5.636632 3.015662 5.113453 16 C 1.748937 4.280774 7.191386 2.947393 4.312455 17 C 1.724259 6.406240 9.561835 4.998553 5.973250 18 C 2.553846 6.430175 8.809683 4.104933 5.442663 19 C 8.210189 11.684568 12.272754 8.028762 9.365206 20 C 3.997572 7.725519 9.503562 4.789061 6.193193 21 C 4.713032 8.846411 10.879095 6.129224 7.228017 22 C 6.089151 10.074017 11.671862 7.017941 8.154043 23 C 6.786803 10.325060 11.236859 6.815001 8.188489 24 C 6.319369 9.389665 9.912463 5.641411 7.292794 25 C 5.003650 8.061358 8.975378 4.496798 6.245460 26 C 5.292657 2.384767 3.640188 2.372763 3.046869 27 C 6.453026 3.634095 2.357013 2.658615 3.699898 28 C 7.622417 4.079072 1.361782 4.041688 4.712249 29 C 7.882545 3.624397 2.361958 4.964443 5.187674 30 C 6.969326 2.347626 3.619738 4.816492 4.741117 31 C 5.648407 1.367241 4.073993 3.704274 3.707070 32 H 8.029173 6.953450 6.946886 4.927360 3.138167 33 H 6.766846 3.399943 5.142599 4.354732 2.139041 34 H 4.120260 4.822411 5.735652 0.976305 3.337971 35 H 2.836774 2.326473 6.282537 3.369854 4.117470 36 H 2.451469 7.309839 10.638676 6.057963 6.881135 37 H 4.436271 8.879127 11.428001 6.642564 7.493022 38 H 6.779488 10.947138 12.728348 8.043512 9.017230 39 H 7.142963 9.810172 9.730864 5.814936 7.600714 40 H 4.955365 7.419356 7.949031 3.629414 5.708277 41 H 6.589959 4.525324 2.587694 2.259028 3.821798 42 H 8.915218 4.508361 2.605059 6.006285 6.154580 43 H 7.413335 2.555473 4.516808 5.785695 5.465652 44 H 4.106469 2.374442 6.218036 3.376544 2.074868 45 H 3.491947 3.899433 6.787408 2.716745 2.049113 46 H 4.241429 4.649551 5.506385 2.712157 5.287076 47 H 3.488858 4.358100 6.617567 3.994705 6.002342 48 H 4.632575 3.427072 4.936266 3.417699 5.307780 6 7 8 9 10 6 N 0.000000 7 N 2.259713 0.000000 8 N 4.598662 6.566003 0.000000 9 N 9.437243 11.560334 7.643527 0.000000 10 C 1.321696 1.361954 5.897262 10.268042 0.000000 11 C 2.208436 1.324480 5.773676 11.569362 2.098877 12 C 2.456527 3.617959 3.439008 10.161268 3.497942 13 C 3.369054 4.472615 3.013129 10.077355 4.370696 14 C 4.682198 5.948259 2.487774 10.072305 5.805003 15 C 5.859036 7.027499 3.184069 10.378264 6.914063 16 C 4.796084 6.492197 1.303156 8.904246 6.068957 17 C 6.107046 8.094613 2.309221 7.764419 7.421023 18 C 5.385403 7.491606 1.384564 6.866987 6.695771 19 C 8.504342 10.675150 6.503854 1.156880 9.412788 20 C 5.824056 8.048933 2.472342 5.393733 7.061252 21 C 6.771190 9.018503 3.750556 4.828757 7.968178 22 C 7.517598 9.774490 4.896012 3.506329 8.618562 23 C 7.440306 9.662284 5.107608 2.585144 8.456946 24 C 6.588700 8.763728 4.262259 3.506497 7.606209 25 C 5.728496 7.918023 2.877683 4.830302 6.867121 26 C 4.088427 4.434384 4.467538 11.406850 4.733477 27 C 4.473093 4.582910 5.214570 11.554429 4.886150 28 C 5.547903 5.156680 6.558423 12.860363 5.724503 29 C 6.234447 5.588248 7.246444 13.966776 6.378161 30 C 5.964994 5.461280 6.734212 13.856031 6.260615 31 C 4.958661 4.900179 5.414831 12.644854 5.483999 32 H 2.101615 2.154710 6.533188 10.033212 1.079587 33 H 3.237560 2.147013 6.247397 12.485692 3.154916 34 H 3.410764 5.175955 1.941525 8.206683 4.561971 35 H 5.119628 6.141921 3.324127 10.963044 6.176627 36 H 6.956600 8.962752 3.352166 7.724094 8.252540 37 H 7.142158 9.344530 4.096900 5.627500 8.359079 38 H 8.358214 10.602882 5.853004 3.491832 9.430811 39 H 6.832419 8.903379 4.895511 3.492672 7.738646 40 H 5.278751 7.363060 2.527795 5.638835 6.394654 41 H 4.279122 4.675167 4.955643 10.740938 4.716292 42 H 7.177658 6.313200 8.315412 14.961151 7.199864 43 H 6.752312 6.110238 7.497380 14.775522 7.012309 44 H 3.263833 3.959392 4.122470 11.074541 4.123451 45 H 2.530178 4.191647 2.833306 9.330823 3.759855 46 H 5.818257 7.122916 3.011635 9.657713 6.865936 47 H 6.745057 7.996112 3.472941 10.549113 7.858772 48 H 6.192279 7.029767 4.192560 11.343947 7.108086 11 12 13 14 15 11 C 0.000000 12 C 2.537264 0.000000 13 C 3.422174 1.562157 0.000000 14 C 4.823961 2.551919 1.575323 0.000000 15 C 5.947725 3.942386 2.589839 1.542426 0.000000 16 C 5.494785 2.990367 2.541535 1.510806 2.495273 17 C 7.257177 4.813486 4.844232 3.930132 4.697383 18 C 6.775325 4.447231 4.313215 3.687567 4.366843 19 C 10.602560 9.087077 8.998514 8.947006 9.283412 20 C 7.537323 5.452812 5.337054 4.953275 5.496478 21 C 8.569121 6.530755 6.603745 6.175638 6.781382 22 C 9.472622 7.617316 7.672860 7.373984 7.898008 23 C 9.468330 7.793886 7.698148 7.570987 7.956038 24 C 8.547363 6.919509 6.647585 6.618296 6.900259 25 C 7.539200 5.705278 5.384149 5.253584 5.592326 26 C 3.349061 2.540201 1.532885 2.558049 3.015754 27 C 3.798953 3.608278 2.544451 3.646382 3.699115 28 C 4.459133 4.750726 3.816267 4.789577 4.674892 29 C 4.752123 5.125148 4.369754 5.152694 5.100793 30 C 4.392914 4.436519 3.865047 4.447805 4.625964 31 C 3.691073 3.149175 2.576575 3.151646 3.609404 32 H 3.141281 4.483647 5.302622 6.719180 7.786077 33 H 1.078602 2.873876 3.612336 4.882867 5.939528 34 H 4.501957 2.711728 1.945595 2.478647 3.091332 35 H 4.905249 2.727123 2.170765 1.090672 2.152095 36 H 8.157845 5.758758 5.896696 4.962481 5.696408 37 H 8.823122 6.702635 6.909224 6.350447 7.056593 38 H 10.326782 8.490088 8.640249 8.304643 8.869166 39 H 8.782867 7.357198 6.973914 7.086414 7.243107 40 H 6.952068 5.186030 4.648796 4.627519 4.837018 41 H 4.102590 3.845196 2.737809 3.888269 3.871138 42 H 5.583011 6.172225 5.451625 6.200959 6.059372 43 H 5.023923 5.118364 4.713053 5.120418 5.326165 44 H 2.728835 1.089045 2.194728 2.803088 4.223323 45 H 3.308764 1.088398 2.179305 2.741436 4.204007 46 H 6.183524 4.281252 2.836932 2.184365 1.090950 47 H 6.878640 4.720295 3.532755 2.171673 1.091680 48 H 5.920302 4.258074 2.852418 2.182448 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442238 0.000000 18 C 2.237692 1.371230 0.000000 19 C 7.756804 6.621096 5.710110 0.000000 20 C 3.607419 2.539330 1.473319 4.236853 0.000000 21 C 4.740912 3.026700 2.508256 3.720134 1.405247 22 C 5.997100 4.407913 3.781407 2.454154 2.428908 23 C 6.344984 5.217735 4.281853 1.428263 2.808590 24 C 5.555856 4.957543 3.773919 2.453743 2.429241 25 C 4.170005 3.777476 2.495120 3.721189 1.404241 26 C 3.892552 6.283665 5.801271 10.356754 6.815658 27 C 4.896249 7.268003 6.587237 10.569952 7.406258 28 C 6.148103 8.559029 7.935700 11.896965 8.780222 29 C 6.612637 9.036068 8.599028 12.964017 9.595271 30 C 5.911465 8.272502 8.020319 12.801557 9.155844 31 C 4.572995 6.913223 6.673308 11.569510 7.834543 32 H 6.864410 8.030773 7.224038 9.266762 7.389697 33 H 5.759973 7.660203 7.305377 11.489190 8.210191 34 H 2.435627 4.200130 3.194751 7.149772 3.815181 35 H 2.116832 4.264799 4.338901 9.823856 5.714037 36 H 3.497900 1.078005 2.214674 6.620227 2.945206 37 H 4.854481 2.733053 2.735490 4.580648 2.164329 38 H 6.883054 5.063632 4.651139 2.677971 3.408908 39 H 6.191604 5.896062 4.640184 2.677850 3.409294 40 H 3.791912 4.056400 2.698875 4.589847 2.153354 41 H 4.911196 7.161223 6.304336 9.799439 6.935597 42 H 7.674258 10.100537 9.671552 13.974543 10.660487 43 H 6.559122 8.839244 8.727159 13.702714 9.938305 44 H 3.378237 5.135651 5.041969 9.982523 6.190067 45 H 2.580408 3.957856 3.606545 8.244556 4.574816 46 H 2.786377 4.827759 4.216071 8.600066 5.109760 47 H 2.698380 4.502975 4.407280 9.445467 5.590965 48 H 3.448820 5.728558 5.423032 10.264902 6.545714 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.414581 1.404196 0.000000 24 C 2.790154 2.427502 1.402589 0.000000 25 C 2.415216 2.790271 2.414695 1.387331 0.000000 26 C 8.111742 9.154197 9.096368 7.966475 6.749346 27 C 8.758911 9.666721 9.409086 8.167390 7.078225 28 C 10.137153 11.044415 10.760564 9.495998 8.432198 29 C 10.919605 11.926065 11.765371 10.552147 9.406966 30 C 10.417648 11.525220 11.527078 10.406489 9.170297 31 C 9.070423 10.202194 10.266604 9.198773 7.929984 32 H 8.206034 8.699815 8.444585 7.649346 7.089731 33 H 9.270247 10.255738 10.305598 9.366479 8.280764 34 H 5.164209 6.059744 5.897172 4.761413 3.561322 35 H 6.826546 8.097103 8.424180 7.558527 6.179954 36 H 2.923375 4.250882 5.288601 5.307350 4.310451 37 H 1.082564 2.128515 3.388227 3.872555 3.403141 38 H 2.144448 1.082635 2.159453 3.408980 3.872896 39 H 3.872950 3.409327 2.158032 1.082797 2.146174 40 H 3.396675 3.871746 3.393148 2.138629 1.081484 41 H 8.302703 9.096067 8.709255 7.418192 6.430867 42 H 11.991982 12.986829 12.796156 11.562053 10.439652 43 H 11.156432 12.316341 12.399321 11.322416 10.053109 44 H 7.190439 8.357524 8.657844 7.852134 6.598546 45 H 5.554512 6.657218 6.935297 6.182083 4.977634 46 H 6.457022 7.445427 7.335822 6.188028 4.961552 47 H 6.772265 7.930565 8.103416 7.153539 5.845980 48 H 7.847364 8.951233 8.959647 7.851391 6.570336 26 27 28 29 30 26 C 0.000000 27 C 1.398790 0.000000 28 C 2.408966 1.384122 0.000000 29 C 2.836946 2.433305 1.384004 0.000000 30 C 2.450471 2.787885 2.376472 1.392301 0.000000 31 C 1.396166 2.376645 2.712260 2.395220 1.384488 32 H 5.708339 5.726892 6.538118 7.276340 7.261772 33 H 3.183594 3.731022 4.144605 4.132345 3.631755 34 H 3.209071 3.611768 4.992894 5.888627 5.652840 35 H 2.795069 4.078687 5.038519 5.108667 4.152468 36 H 7.332215 8.340081 9.626360 10.072756 9.263931 37 H 8.432223 9.219874 10.587110 11.259332 10.634121 38 H 10.140214 10.697870 12.078902 12.933112 12.487096 39 H 8.172126 8.188226 9.461521 10.607625 10.603761 40 H 5.910734 6.124406 7.455946 8.477753 8.331560 41 H 2.150675 1.080242 2.142683 3.403366 3.867930 42 H 3.918910 3.408633 2.149416 1.082135 2.163923 43 H 3.415777 3.869829 3.372653 2.162214 1.082448 44 H 2.783470 4.037229 4.984845 5.061650 4.127065 45 H 3.478086 4.498133 5.726672 6.171377 5.474622 46 H 3.352523 3.695257 4.751539 5.439767 5.211654 47 H 4.020648 4.761236 5.658363 5.962798 5.388340 48 H 2.682270 3.237051 3.955057 4.238432 3.822423 31 32 33 34 35 31 C 0.000000 32 H 6.523455 0.000000 33 H 3.116374 4.167718 0.000000 34 H 4.456541 5.209365 5.052672 0.000000 35 H 2.878442 7.161047 4.766508 3.480698 0.000000 36 H 7.905801 8.811996 8.567336 5.240573 5.202167 37 H 9.262373 8.655519 9.463165 5.703563 6.849841 38 H 11.147128 9.469871 11.114796 7.087536 8.965916 39 H 9.474025 7.700989 9.625824 5.033097 8.089367 40 H 7.150133 6.683074 7.656415 2.750620 5.637066 41 H 3.365801 5.420272 4.297818 3.168675 4.555132 42 H 3.387511 8.053851 4.899751 6.938968 6.114851 43 H 2.136505 8.031672 4.121164 6.576143 4.623479 44 H 2.875279 5.156601 2.702018 3.678324 2.531555 45 H 4.146508 4.608145 3.802009 2.593608 3.016806 46 H 4.247248 7.637800 6.322644 2.692341 3.065964 47 H 4.414587 8.730767 6.836160 3.899880 2.495758 48 H 3.040939 8.023203 5.751945 3.764552 2.478235 36 37 38 39 40 36 H 0.000000 37 H 2.281557 0.000000 38 H 4.699362 2.448445 0.000000 39 H 6.323230 4.955333 4.304863 0.000000 40 H 4.791707 4.301379 4.954374 2.464359 0.000000 41 H 8.234907 8.871786 10.147608 7.338685 5.433430 42 H 11.133755 12.338541 13.999737 11.575448 9.490523 43 H 9.782065 11.292012 13.248590 11.570791 9.254941 44 H 6.011951 7.222357 9.177802 8.351113 6.128938 45 H 4.850694 5.680583 7.488405 6.729939 4.628064 46 H 5.839584 6.887484 8.461964 6.417712 4.104737 47 H 5.395383 6.947267 8.846622 7.579576 5.216710 48 H 6.723628 8.125796 9.933698 8.117317 5.746751 41 42 43 44 45 41 H 0.000000 42 H 4.287126 0.000000 43 H 4.950004 2.519221 0.000000 44 H 4.513692 6.062656 4.607508 0.000000 45 H 4.566493 7.229783 6.132432 1.765048 0.000000 46 H 3.563450 6.386364 6.033340 4.794610 4.462137 47 H 4.951920 6.871428 5.951971 4.883292 4.840428 48 H 3.623022 5.130326 4.500796 4.412165 4.756093 46 47 48 46 H 0.000000 47 H 1.770480 0.000000 48 H 1.772702 1.766871 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): 0.2256754 0.0705529 0.0648352 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 3100.7104856246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-92955.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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3031 2559. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3251 436. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82705801 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.13214962D+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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D+00 9.16D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 9.33D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.95D-05 4.16D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.36D-08 2.12D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-10 1.23D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-13 6.00D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.40D-14 1.15D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 8.99D-14 2.26D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.68D-13 3.28D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 3.38D-14 7.68D-09. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 2.38D-13 2.71D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 5.04D-14 1.23D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-13 1.95D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 8.96D-14 1.53D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.82D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-13 1.51D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 6.24D-14 1.10D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 7.39D-14 1.49D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.33D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 6.74D-14 1.08D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-13 1.62D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 8.98D-14 2.10D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.87D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 4.12D-14 9.20D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.91D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 3.65D-14 8.35D-09. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-14 1.37D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 8.22D-14 1.23D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 7.95D-09. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 4.69D-14 9.92D-09. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 1.08D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 2.39D-14 7.41D-09. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 8.91D-14 1.78D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 3.79D-14 1.03D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 5.63D-14 1.02D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 7.93D-14 1.39D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 8.46D-09. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 6.43D-14 1.44D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 9.12D-09. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 3.54D-14 9.82D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 1.10D-14 5.44D-09. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 4.04D-14 9.57D-09. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 5.83D-14 1.11D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 7.19D-14 1.34D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 5.83D-14 1.35D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 5.75D-14 1.16D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 5.86D-14 9.88D-09. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 1.90D-14 7.25D-09. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 5.47D-14 1.05D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 8.79D-09. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 2.39D-14 7.59D-09. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 3.16D-14 7.81D-09. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 3.26D-14 7.66D-09. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 5.30D-14 1.05D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 1.15D-13 1.51D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 3.56D-14 7.74D-09. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 1.65D-14 6.90D-09. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 4.20D-14 8.45D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 4.41D-14 9.38D-09. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 8.14D-14 1.17D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D-14 8.08D-09. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 8.74D-14 1.49D-08. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 1.00D-08. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 6.47D-14 1.09D-08. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 2.68D-14 8.58D-09. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 6.13D-14 9.96D-09. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-13 1.71D-08. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 3.64D-14 8.50D-09. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 4.26D-14 1.12D-08. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 7.21D-14 1.25D-08. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 8.17D-09. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-13 1.53D-08. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 3.74D-14 8.83D-09. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 1.38D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-14 6.46D-09. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 4.97D-14 1.04D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 3.36D-14 7.91D-09. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 3.16D-14 7.18D-09. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-14 5.38D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 4.73D-14 1.12D-08. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 3.75D-14 7.93D-09. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 5.82D-14 1.29D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-14 6.31D-09. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 2.96D-14 8.18D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 3.68D-14 9.12D-09. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-14 4.87D-09. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 6.42D-14 1.14D-08. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 4.84D-14 9.93D-09. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 3.31D-14 8.16D-09. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 3.43D-14 8.95D-09. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 4.12D-14 8.79D-09. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 1.75D-14 5.29D-09. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 5.48D-14 1.02D-08. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 4.61D-14 1.20D-08. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 4.59D-14 9.29D-09. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 4.54D-14 8.37D-09. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 3.53D-14 9.46D-09. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-14 1.00D-08. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 4.23D-14 9.17D-09. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 1.34D-14 6.39D-09. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 4.44D-14 9.62D-09. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 3.98D-14 8.73D-09. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 1.41D-14 5.22D-09. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 5.47D-14 1.15D-08. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 2.68D-14 8.80D-09. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 1.92D-14 6.00D-09. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D-14 6.84D-09. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 1.74D-14 5.41D-09. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 2.57D-14 7.78D-09. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 4.27D-14 8.24D-09. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-14 4.67D-09. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 5.96D-14 1.23D-08. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 2.73D-14 7.68D-09. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 4.27D-14 9.28D-09. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 8.69D-14 1.32D-08. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 1.81D-14 5.44D-09. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 8.09D-09. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 3.60D-14 8.88D-09. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 3.46D-14 7.82D-09. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 3.22D-14 8.10D-09. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 3.60D-14 7.43D-09. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 2.57D-14 6.82D-09. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 7.11D-14 1.38D-08. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 1.10D-08. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 7.06D-14 1.18D-08. 3 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 2.33D-14 9.21D-09. 3 vectors produced by pass128 Test12= 7.80D-14 1.00D-09 XBig12= 6.71D-14 1.06D-08. 3 vectors produced by pass129 Test12= 7.80D-14 1.00D-09 XBig12= 4.20D-14 8.73D-09. 3 vectors produced by pass130 Test12= 7.80D-14 1.00D-09 XBig12= 5.49D-14 1.04D-08. 3 vectors produced by pass131 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-14 1.32D-08. 3 vectors produced by pass132 Test12= 7.80D-14 1.00D-09 XBig12= 8.63D-14 1.18D-08. 3 vectors produced by pass133 Test12= 7.80D-14 1.00D-09 XBig12= 2.31D-14 6.54D-09. 3 vectors produced by pass134 Test12= 7.80D-14 1.00D-09 XBig12= 6.63D-14 1.08D-08. 3 vectors produced by pass135 Test12= 7.80D-14 1.00D-09 XBig12= 4.91D-14 9.08D-09. 3 vectors produced by pass136 Test12= 7.80D-14 1.00D-09 XBig12= 6.63D-14 1.08D-08. 3 vectors produced by pass137 Test12= 7.80D-14 1.00D-09 XBig12= 6.32D-14 1.06D-08. 3 vectors produced by pass138 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-14 4.17D-09. 3 vectors produced by pass139 Test12= 7.80D-14 1.00D-09 XBig12= 5.14D-14 1.05D-08. 3 vectors produced by pass140 Test12= 7.80D-14 1.00D-09 XBig12= 3.11D-14 7.02D-09. 3 vectors produced by pass141 Test12= 7.80D-14 1.00D-09 XBig12= 5.17D-14 1.06D-08. 3 vectors produced by pass142 Test12= 7.80D-14 1.00D-09 XBig12= 4.30D-14 8.93D-09. 3 vectors produced by pass143 Test12= 7.80D-14 1.00D-09 XBig12= 5.28D-14 8.95D-09. 3 vectors produced by pass144 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 6.56D-09. 3 vectors produced by pass145 Test12= 7.80D-14 1.00D-09 XBig12= 7.37D-14 1.12D-08. 3 vectors produced by pass146 Test12= 7.80D-14 1.00D-09 XBig12= 5.82D-14 1.00D-08. 3 vectors produced by pass147 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 1.01D-08. 3 vectors produced by pass148 Test12= 7.80D-14 1.00D-09 XBig12= 4.69D-14 8.75D-09. 3 vectors produced by pass149 Test12= 7.80D-14 1.00D-09 XBig12= 5.15D-14 8.89D-09. 3 vectors produced by pass150 Test12= 7.80D-14 1.00D-09 XBig12= 1.52D-14 4.79D-09. 3 vectors produced by pass151 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.44D-08. 3 vectors produced by pass152 Test12= 7.80D-14 1.00D-09 XBig12= 2.55D-14 6.74D-09. 3 vectors produced by pass153 Test12= 7.80D-14 1.00D-09 XBig12= 4.82D-14 9.84D-09. 3 vectors produced by pass154 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.25D-08. 3 vectors produced by pass155 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-14 5.27D-09. 3 vectors produced by pass156 Test12= 7.80D-14 1.00D-09 XBig12= 5.10D-14 8.90D-09. 3 vectors produced by pass157 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 6.39D-09. 3 vectors produced by pass158 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 6.78D-09. 3 vectors produced by pass159 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-14 4.86D-09. 3 vectors produced by pass160 Test12= 7.80D-14 1.00D-09 XBig12= 7.79D-14 1.12D-08. 3 vectors produced by pass161 Test12= 7.80D-14 1.00D-09 XBig12= 2.57D-14 7.32D-09. 3 vectors produced by pass162 Test12= 7.80D-14 1.00D-09 XBig12= 1.65D-14 4.48D-09. 3 vectors produced by pass163 Test12= 7.80D-14 1.00D-09 XBig12= 7.05D-14 1.11D-08. 3 vectors produced by pass164 Test12= 7.80D-14 1.00D-09 XBig12= 2.92D-14 7.26D-09. 3 vectors produced by pass165 Test12= 7.80D-14 1.00D-09 XBig12= 6.73D-14 1.15D-08. 3 vectors produced by pass166 Test12= 7.80D-14 1.00D-09 XBig12= 9.10D-14 1.32D-08. 3 vectors produced by pass167 Test12= 7.80D-14 1.00D-09 XBig12= 3.27D-14 8.84D-09. 3 vectors produced by pass168 Test12= 7.80D-14 1.00D-09 XBig12= 1.71D-14 5.80D-09. 3 vectors produced by pass169 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-14 6.70D-09. 3 vectors produced by pass170 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-14 5.52D-09. 3 vectors produced by pass171 Test12= 7.80D-14 1.00D-09 XBig12= 9.92D-14 1.28D-08. 3 vectors produced by pass172 Test12= 7.80D-14 1.00D-09 XBig12= 4.76D-14 8.87D-09. 3 vectors produced by pass173 Test12= 7.80D-14 1.00D-09 XBig12= 8.95D-14 1.17D-08. 3 vectors produced by pass174 Test12= 7.80D-14 1.00D-09 XBig12= 1.55D-14 4.34D-09. 3 vectors produced by pass175 Test12= 7.80D-14 1.00D-09 XBig12= 8.37D-14 1.07D-08. 3 vectors produced by pass176 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-14 4.35D-09. 3 vectors produced by pass177 Test12= 7.80D-14 1.00D-09 XBig12= 4.43D-14 8.38D-09. 3 vectors produced by pass178 Test12= 7.80D-14 1.00D-09 XBig12= 5.60D-14 1.03D-08. 3 vectors produced by pass179 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-14 5.64D-09. 3 vectors produced by pass180 Test12= 7.80D-14 1.00D-09 XBig12= 3.35D-14 7.68D-09. 3 vectors produced by pass181 Test12= 7.80D-14 1.00D-09 XBig12= 3.40D-14 6.91D-09. 3 vectors produced by pass182 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 8.70D-09. 3 vectors produced by pass183 Test12= 7.80D-14 1.00D-09 XBig12= 2.49D-14 6.31D-09. 3 vectors produced by pass184 Test12= 7.80D-14 1.00D-09 XBig12= 4.98D-14 1.16D-08. 3 vectors produced by pass185 Test12= 7.80D-14 1.00D-09 XBig12= 2.52D-14 7.49D-09. 3 vectors produced by pass186 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 6.69D-09. 3 vectors produced by pass187 Test12= 7.80D-14 1.00D-09 XBig12= 4.63D-14 8.79D-09. 3 vectors produced by pass188 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 7.24D-09. 3 vectors produced by pass189 Test12= 7.80D-14 1.00D-09 XBig12= 3.38D-14 7.21D-09. 3 vectors produced by pass190 Test12= 7.80D-14 1.00D-09 XBig12= 7.18D-14 9.74D-09. 3 vectors produced by pass191 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-14 4.89D-09. 3 vectors produced by pass192 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D-14 8.73D-09. 3 vectors produced by pass193 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 9.64D-09. 3 vectors produced by pass194 Test12= 7.80D-14 1.00D-09 XBig12= 3.00D-14 7.20D-09. 3 vectors produced by pass195 Test12= 7.80D-14 1.00D-09 XBig12= 2.49D-14 6.32D-09. 3 vectors produced by pass196 Test12= 7.80D-14 1.00D-09 XBig12= 4.90D-14 9.15D-09. 3 vectors produced by pass197 Test12= 7.80D-14 1.00D-09 XBig12= 4.28D-14 8.81D-09. 3 vectors produced by pass198 Test12= 7.80D-14 1.00D-09 XBig12= 3.40D-14 8.11D-09. 3 vectors produced by pass199 Test12= 7.80D-14 1.00D-09 XBig12= 3.77D-14 7.58D-09. 3 vectors produced by pass200 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-14 4.26D-09. 3 vectors produced by pass201 Test12= 7.80D-14 1.00D-09 XBig12= 2.71D-14 6.40D-09. 3 vectors produced by pass202 Test12= 7.80D-14 1.00D-09 XBig12= 2.35D-14 6.08D-09. 3 vectors produced by pass203 Test12= 7.80D-14 1.00D-09 XBig12= 1.98D-14 5.58D-09. 3 vectors produced by pass204 Test12= 7.80D-14 1.00D-09 XBig12= 2.61D-14 6.49D-09. 3 vectors produced by pass205 Test12= 7.80D-14 1.00D-09 XBig12= 1.47D-14 4.86D-09. 3 vectors produced by pass206 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D-14 5.72D-09. 3 vectors produced by pass207 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.72D-09. 3 vectors produced by pass208 Test12= 7.80D-14 1.00D-09 XBig12= 4.47D-14 7.79D-09. 3 vectors produced by pass209 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-14 5.43D-09. 3 vectors produced by pass210 Test12= 7.80D-14 1.00D-09 XBig12= 2.93D-14 7.38D-09. 3 vectors produced by pass211 Test12= 7.80D-14 1.00D-09 XBig12= 3.44D-14 9.15D-09. 3 vectors produced by pass212 Test12= 7.80D-14 1.00D-09 XBig12= 6.24D-14 1.14D-08. 3 vectors produced by pass213 Test12= 7.80D-14 1.00D-09 XBig12= 2.13D-14 5.92D-09. 3 vectors produced by pass214 Test12= 7.80D-14 1.00D-09 XBig12= 4.05D-14 8.23D-09. 3 vectors produced by pass215 Test12= 7.80D-14 1.00D-09 XBig12= 2.02D-14 5.33D-09. 3 vectors produced by pass216 Test12= 7.80D-14 1.00D-09 XBig12= 5.54D-14 9.71D-09. 3 vectors produced by pass217 Test12= 7.80D-14 1.00D-09 XBig12= 1.62D-14 4.66D-09. 3 vectors produced by pass218 Test12= 7.80D-14 1.00D-09 XBig12= 1.16D-14 4.10D-09. 3 vectors produced by pass219 Test12= 7.80D-14 1.00D-09 XBig12= 3.57D-14 7.44D-09. 3 vectors produced by pass220 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 6.86D-09. 3 vectors produced by pass221 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 8.15D-09. 3 vectors produced by pass222 Test12= 7.80D-14 1.00D-09 XBig12= 2.71D-14 6.49D-09. 3 vectors produced by pass223 Test12= 7.80D-14 1.00D-09 XBig12= 4.62D-14 9.21D-09. 3 vectors produced by pass224 Test12= 7.80D-14 1.00D-09 XBig12= 2.68D-14 6.50D-09. 3 vectors produced by pass225 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 7.12D-09. 3 vectors produced by pass226 Test12= 7.80D-14 1.00D-09 XBig12= 1.76D-14 5.72D-09. 3 vectors produced by pass227 Test12= 7.80D-14 1.00D-09 XBig12= 2.46D-14 5.77D-09. 3 vectors produced by pass228 Test12= 7.80D-14 1.00D-09 XBig12= 5.07D-14 8.63D-09. 3 vectors produced by pass229 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-14 4.21D-09. 3 vectors produced by pass230 Test12= 7.80D-14 1.00D-09 XBig12= 3.37D-14 7.43D-09. 3 vectors produced by pass231 Test12= 7.80D-14 1.00D-09 XBig12= 3.02D-14 7.01D-09. 3 vectors produced by pass232 Test12= 7.80D-14 1.00D-09 XBig12= 5.61D-14 8.22D-09. 3 vectors produced by pass233 Test12= 7.80D-14 1.00D-09 XBig12= 5.08D-14 1.01D-08. 3 vectors produced by pass234 Test12= 7.80D-14 1.00D-09 XBig12= 3.24D-14 6.98D-09. 3 vectors produced by pass235 Test12= 7.80D-14 1.00D-09 XBig12= 4.43D-14 7.48D-09. 3 vectors produced by pass236 Test12= 7.80D-14 1.00D-09 XBig12= 1.84D-14 5.95D-09. 3 vectors produced by pass237 Test12= 7.80D-14 1.00D-09 XBig12= 3.63D-14 7.20D-09. 3 vectors produced by pass238 Test12= 7.80D-14 1.00D-09 XBig12= 2.41D-14 5.60D-09. 3 vectors produced by pass239 Test12= 7.80D-14 1.00D-09 XBig12= 5.09D-14 9.79D-09. 3 vectors produced by pass240 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-14 7.66D-09. 3 vectors produced by pass241 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.45D-09. 3 vectors produced by pass242 Test12= 7.80D-14 1.00D-09 XBig12= 4.26D-14 8.15D-09. 3 vectors produced by pass243 Test12= 7.80D-14 1.00D-09 XBig12= 2.11D-14 5.10D-09. 3 vectors produced by pass244 Test12= 7.80D-14 1.00D-09 XBig12= 1.77D-14 5.00D-09. 3 vectors produced by pass245 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 6.36D-09. 3 vectors produced by pass246 Test12= 7.80D-14 1.00D-09 XBig12= 2.52D-14 6.95D-09. 3 vectors produced by pass247 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-14 6.51D-09. 3 vectors produced by pass248 Test12= 7.80D-14 1.00D-09 XBig12= 3.99D-14 9.11D-09. 3 vectors produced by pass249 Test12= 7.80D-14 1.00D-09 XBig12= 2.51D-14 6.24D-09. 3 vectors produced by pass250 Test12= 7.80D-14 1.00D-09 XBig12= 2.99D-14 7.47D-09. 3 vectors produced by pass251 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 6.14D-09. 3 vectors produced by pass252 Test12= 7.80D-14 1.00D-09 XBig12= 2.59D-14 7.31D-09. 3 vectors produced by pass253 Test12= 7.80D-14 1.00D-09 XBig12= 3.94D-14 8.29D-09. 3 vectors produced by pass254 Test12= 7.80D-14 1.00D-09 XBig12= 1.94D-14 5.52D-09. 3 vectors produced by pass255 Test12= 7.80D-14 1.00D-09 XBig12= 5.66D-14 1.07D-08. 3 vectors produced by pass256 Test12= 7.80D-14 1.00D-09 XBig12= 3.84D-14 7.72D-09. 3 vectors produced by pass257 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D-14 6.01D-09. 3 vectors produced by pass258 Test12= 7.80D-14 1.00D-09 XBig12= 1.79D-14 5.65D-09. 3 vectors produced by pass259 Test12= 7.80D-14 1.00D-09 XBig12= 4.10D-14 7.98D-09. 3 vectors produced by pass260 Test12= 7.80D-14 1.00D-09 XBig12= 2.55D-14 5.97D-09. 3 vectors produced by pass261 Test12= 7.80D-14 1.00D-09 XBig12= 3.26D-14 7.13D-09. 3 vectors produced by pass262 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-14 5.47D-09. 3 vectors produced by pass263 Test12= 7.80D-14 1.00D-09 XBig12= 2.35D-14 5.73D-09. 3 vectors produced by pass264 Test12= 7.80D-14 1.00D-09 XBig12= 1.63D-14 4.88D-09. 3 vectors produced by pass265 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-14 4.78D-09. 3 vectors produced by pass266 Test12= 7.80D-14 1.00D-09 XBig12= 2.53D-14 5.47D-09. 3 vectors produced by pass267 Test12= 7.80D-14 1.00D-09 XBig12= 2.86D-14 6.90D-09. 3 vectors produced by pass268 Test12= 7.80D-14 1.00D-09 XBig12= 3.91D-14 8.79D-09. 3 vectors produced by pass269 Test12= 7.80D-14 1.00D-09 XBig12= 1.81D-14 6.03D-09. 3 vectors produced by pass270 Test12= 7.80D-14 1.00D-09 XBig12= 2.00D-14 5.10D-09. 3 vectors produced by pass271 Test12= 7.80D-14 1.00D-09 XBig12= 3.65D-14 6.90D-09. 3 vectors produced by pass272 Test12= 7.80D-14 1.00D-09 XBig12= 1.42D-14 4.47D-09. 3 vectors produced by pass273 Test12= 7.80D-14 1.00D-09 XBig12= 1.80D-14 5.19D-09. 3 vectors produced by pass274 Test12= 7.80D-14 1.00D-09 XBig12= 4.20D-14 8.48D-09. 3 vectors produced by pass275 Test12= 7.80D-14 1.00D-09 XBig12= 9.22D-15 3.27D-09. 3 vectors produced by pass276 Test12= 7.80D-14 1.00D-09 XBig12= 3.31D-14 6.72D-09. 3 vectors produced by pass277 Test12= 7.80D-14 1.00D-09 XBig12= 1.45D-14 4.29D-09. 3 vectors produced by pass278 Test12= 7.80D-14 1.00D-09 XBig12= 3.14D-14 6.86D-09. 3 vectors produced by pass279 Test12= 7.80D-14 1.00D-09 XBig12= 2.37D-14 5.94D-09. 3 vectors produced by pass280 Test12= 7.80D-14 1.00D-09 XBig12= 3.73D-14 7.69D-09. 3 vectors produced by pass281 Test12= 7.80D-14 1.00D-09 XBig12= 8.27D-14 1.05D-08. 3 vectors produced by pass282 Test12= 7.80D-14 1.00D-09 XBig12= 3.46D-14 8.57D-09. 3 vectors produced by pass283 Test12= 7.80D-14 1.00D-09 XBig12= 1.29D-14 4.60D-09. 3 vectors produced by pass284 Test12= 7.80D-14 1.00D-09 XBig12= 2.33D-14 6.81D-09. 3 vectors produced by pass285 Test12= 7.80D-14 1.00D-09 XBig12= 1.92D-14 4.82D-09. 3 vectors produced by pass286 Test12= 7.80D-14 1.00D-09 XBig12= 2.48D-14 6.60D-09. 3 vectors produced by pass287 Test12= 7.80D-14 1.00D-09 XBig12= 4.99D-14 1.03D-08. 3 vectors produced by pass288 Test12= 7.80D-14 1.00D-09 XBig12= 5.45D-14 8.22D-09. 3 vectors produced by pass289 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 6.07D-09. 3 vectors produced by pass290 Test12= 7.80D-14 1.00D-09 XBig12= 1.62D-14 5.13D-09. 3 vectors produced by pass291 Test12= 7.80D-14 1.00D-09 XBig12= 3.43D-14 7.08D-09. 3 vectors produced by pass292 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.00D-09. 3 vectors produced by pass293 Test12= 7.80D-14 1.00D-09 XBig12= 3.07D-14 5.76D-09. 3 vectors produced by pass294 Test12= 7.80D-14 1.00D-09 XBig12= 2.31D-14 5.93D-09. 3 vectors produced by pass295 Test12= 7.80D-14 1.00D-09 XBig12= 2.84D-14 6.97D-09. 3 vectors produced by pass296 Test12= 7.80D-14 1.00D-09 XBig12= 5.85D-15 2.65D-09. 3 vectors produced by pass297 Test12= 7.80D-14 1.00D-09 XBig12= 2.65D-14 6.19D-09. 3 vectors produced by pass298 Test12= 7.80D-14 1.00D-09 XBig12= 2.75D-14 6.27D-09. 3 vectors produced by pass299 Test12= 7.80D-14 1.00D-09 XBig12= 6.66D-14 1.05D-08. 3 vectors produced by pass300 Test12= 7.80D-14 1.00D-09 XBig12= 2.33D-14 5.94D-09. 3 vectors produced by pass301 Test12= 7.80D-14 1.00D-09 XBig12= 5.73D-14 9.33D-09. 3 vectors produced by pass302 Test12= 7.80D-14 1.00D-09 XBig12= 1.80D-14 5.53D-09. 3 vectors produced by pass303 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-14 6.10D-09. 3 vectors produced by pass304 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-14 4.82D-09. 3 vectors produced by pass305 Test12= 7.80D-14 1.00D-09 XBig12= 4.29D-14 8.56D-09. 3 vectors produced by pass306 Test12= 7.80D-14 1.00D-09 XBig12= 3.50D-14 7.81D-09. 3 vectors produced by pass307 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-14 5.19D-09. 3 vectors produced by pass308 Test12= 7.80D-14 1.00D-09 XBig12= 4.82D-14 8.46D-09. 3 vectors produced by pass309 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-14 3.74D-09. 3 vectors produced by pass310 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-14 4.48D-09. 3 vectors produced by pass311 Test12= 7.80D-14 1.00D-09 XBig12= 9.15D-15 3.31D-09. 3 vectors produced by pass312 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 6.74D-09. 3 vectors produced by pass313 Test12= 7.80D-14 1.00D-09 XBig12= 2.33D-14 5.85D-09. 3 vectors produced by pass314 Test12= 7.80D-14 1.00D-09 XBig12= 3.59D-14 7.51D-09. 3 vectors produced by pass315 Test12= 7.80D-14 1.00D-09 XBig12= 2.89D-14 5.92D-09. 3 vectors produced by pass316 Test12= 7.80D-14 1.00D-09 XBig12= 4.40D-14 7.84D-09. 3 vectors produced by pass317 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-14 4.98D-09. 3 vectors produced by pass318 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 6.11D-09. 3 vectors produced by pass319 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-14 4.36D-09. 3 vectors produced by pass320 Test12= 7.80D-14 1.00D-09 XBig12= 3.13D-14 6.76D-09. 3 vectors produced by pass321 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-14 4.94D-09. 3 vectors produced by pass322 Test12= 7.80D-14 1.00D-09 XBig12= 3.38D-14 7.80D-09. 3 vectors produced by pass323 Test12= 7.80D-14 1.00D-09 XBig12= 1.25D-14 4.43D-09. 3 vectors produced by pass324 Test12= 7.80D-14 1.00D-09 XBig12= 2.81D-14 6.66D-09. 3 vectors produced by pass325 Test12= 7.80D-14 1.00D-09 XBig12= 2.05D-14 5.00D-09. 3 vectors produced by pass326 Test12= 7.80D-14 1.00D-09 XBig12= 2.84D-14 6.38D-09. 3 vectors produced by pass327 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-14 6.12D-09. 3 vectors produced by pass328 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-14 5.01D-09. 3 vectors produced by pass329 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-14 5.24D-09. 3 vectors produced by pass330 Test12= 7.80D-14 1.00D-09 XBig12= 3.63D-14 6.31D-09. 3 vectors produced by pass331 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-14 3.99D-09. 3 vectors produced by pass332 Test12= 7.80D-14 1.00D-09 XBig12= 2.38D-14 5.62D-09. 3 vectors produced by pass333 Test12= 7.80D-14 1.00D-09 XBig12= 1.57D-14 4.71D-09. 3 vectors produced by pass334 Test12= 7.80D-14 1.00D-09 XBig12= 4.36D-14 7.20D-09. 3 vectors produced by pass335 Test12= 7.80D-14 1.00D-09 XBig12= 1.74D-14 4.37D-09. 3 vectors produced by pass336 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-14 5.07D-09. 3 vectors produced by pass337 Test12= 7.80D-14 1.00D-09 XBig12= 3.05D-14 7.59D-09. 3 vectors produced by pass338 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-14 5.39D-09. 3 vectors produced by pass339 Test12= 7.80D-14 1.00D-09 XBig12= 2.11D-14 6.03D-09. 3 vectors produced by pass340 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-14 4.48D-09. 3 vectors produced by pass341 Test12= 7.80D-14 1.00D-09 XBig12= 1.86D-14 5.74D-09. 3 vectors produced by pass342 Test12= 7.80D-14 1.00D-09 XBig12= 4.13D-14 7.33D-09. 3 vectors produced by pass343 Test12= 7.80D-14 1.00D-09 XBig12= 6.07D-15 2.92D-09. 3 vectors produced by pass344 Test12= 7.80D-14 1.00D-09 XBig12= 2.20D-14 5.35D-09. 3 vectors produced by pass345 Test12= 7.80D-14 1.00D-09 XBig12= 1.69D-14 5.44D-09. 3 vectors produced by pass346 Test12= 7.80D-14 1.00D-09 XBig12= 2.28D-14 5.06D-09. 3 vectors produced by pass347 Test12= 7.80D-14 1.00D-09 XBig12= 1.73D-14 4.67D-09. 3 vectors produced by pass348 Test12= 7.80D-14 1.00D-09 XBig12= 1.10D-14 3.56D-09. 3 vectors produced by pass349 Test12= 7.80D-14 1.00D-09 XBig12= 9.01D-15 3.13D-09. 3 vectors produced by pass350 Test12= 7.80D-14 1.00D-09 XBig12= 1.78D-14 5.25D-09. 3 vectors produced by pass351 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-14 4.35D-09. 3 vectors produced by pass352 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 5.13D-09. 3 vectors produced by pass353 Test12= 7.80D-14 1.00D-09 XBig12= 2.28D-14 5.94D-09. 3 vectors produced by pass354 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-14 4.15D-09. 3 vectors produced by pass355 Test12= 7.80D-14 1.00D-09 XBig12= 2.94D-14 6.59D-09. 3 vectors produced by pass356 Test12= 7.80D-14 1.00D-09 XBig12= 1.61D-14 5.41D-09. 3 vectors produced by pass357 Test12= 7.80D-14 1.00D-09 XBig12= 3.38D-14 7.15D-09. 3 vectors produced by pass358 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-14 3.90D-09. 3 vectors produced by pass359 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-14 4.01D-09. 3 vectors produced by pass360 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-14 6.07D-09. 3 vectors produced by pass361 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D-14 4.64D-09. 3 vectors produced by pass362 Test12= 7.80D-14 1.00D-09 XBig12= 1.58D-14 4.52D-09. 3 vectors produced by pass363 Test12= 7.80D-14 1.00D-09 XBig12= 3.24D-14 6.15D-09. 3 vectors produced by pass364 Test12= 7.80D-14 1.00D-09 XBig12= 3.20D-14 7.22D-09. 3 vectors produced by pass365 Test12= 7.80D-14 1.00D-09 XBig12= 8.95D-15 3.95D-09. 3 vectors produced by pass366 Test12= 7.80D-14 1.00D-09 XBig12= 2.12D-14 5.57D-09. 3 vectors produced by pass367 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-14 3.78D-09. 3 vectors produced by pass368 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 5.95D-09. 3 vectors produced by pass369 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-14 4.60D-09. 3 vectors produced by pass370 Test12= 7.80D-14 1.00D-09 XBig12= 1.57D-14 4.34D-09. 3 vectors produced by pass371 Test12= 7.80D-14 1.00D-09 XBig12= 2.50D-14 6.17D-09. 3 vectors produced by pass372 Test12= 7.80D-14 1.00D-09 XBig12= 1.62D-14 4.78D-09. 3 vectors produced by pass373 Test12= 7.80D-14 1.00D-09 XBig12= 7.72D-15 3.42D-09. 3 vectors produced by pass374 Test12= 7.80D-14 1.00D-09 XBig12= 3.27D-14 6.50D-09. 3 vectors produced by pass375 Test12= 7.80D-14 1.00D-09 XBig12= 2.70D-14 6.39D-09. 3 vectors produced by pass376 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 5.51D-09. 3 vectors produced by pass377 Test12= 7.80D-14 1.00D-09 XBig12= 1.75D-14 5.64D-09. 3 vectors produced by pass378 Test12= 7.80D-14 1.00D-09 XBig12= 9.64D-15 3.52D-09. 3 vectors produced by pass379 Test12= 7.80D-14 1.00D-09 XBig12= 3.06D-14 6.17D-09. 3 vectors produced by pass380 Test12= 7.80D-14 1.00D-09 XBig12= 1.10D-14 4.06D-09. 3 vectors produced by pass381 Test12= 7.80D-14 1.00D-09 XBig12= 2.08D-14 5.03D-09. 3 vectors produced by pass382 Test12= 7.80D-14 1.00D-09 XBig12= 1.31D-14 4.33D-09. 3 vectors produced by pass383 Test12= 7.80D-14 1.00D-09 XBig12= 1.15D-14 3.76D-09. 3 vectors produced by pass384 Test12= 7.80D-14 1.00D-09 XBig12= 7.75D-15 3.17D-09. 3 vectors produced by pass385 Test12= 7.80D-14 1.00D-09 XBig12= 1.89D-14 5.04D-09. 3 vectors produced by pass386 Test12= 7.80D-14 1.00D-09 XBig12= 2.43D-14 5.48D-09. 3 vectors produced by pass387 Test12= 7.80D-14 1.00D-09 XBig12= 2.50D-14 5.28D-09. 3 vectors produced by pass388 Test12= 7.80D-14 1.00D-09 XBig12= 1.64D-14 5.33D-09. 3 vectors produced by pass389 Test12= 7.80D-14 1.00D-09 XBig12= 1.94D-14 4.64D-09. 3 vectors produced by pass390 Test12= 7.80D-14 1.00D-09 XBig12= 1.28D-14 3.85D-09. 3 vectors produced by pass391 Test12= 7.80D-14 1.00D-09 XBig12= 2.12D-14 5.20D-09. 3 vectors produced by pass392 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-14 3.95D-09. 3 vectors produced by pass393 Test12= 7.80D-14 1.00D-09 XBig12= 2.92D-14 5.81D-09. 3 vectors produced by pass394 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-14 7.75D-09. 3 vectors produced by pass395 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-14 3.39D-09. 3 vectors produced by pass396 Test12= 7.80D-14 1.00D-09 XBig12= 6.09D-15 2.63D-09. 3 vectors produced by pass397 Test12= 7.80D-14 1.00D-09 XBig12= 3.78D-14 6.62D-09. 3 vectors produced by pass398 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-14 4.07D-09. 3 vectors produced by pass399 Test12= 7.80D-14 1.00D-09 XBig12= 6.91D-15 3.31D-09. 3 vectors produced by pass400 Test12= 7.80D-14 1.00D-09 XBig12= 3.38D-14 6.02D-09. 3 vectors produced by pass401 Test12= 7.80D-14 1.00D-09 XBig12= 2.37D-14 5.09D-09. 3 vectors produced by pass402 Test12= 7.80D-14 1.00D-09 XBig12= 7.89D-15 3.29D-09. 3 vectors produced by pass403 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-14 6.25D-09. 3 vectors produced by pass404 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-14 5.36D-09. 3 vectors produced by pass405 Test12= 7.80D-14 1.00D-09 XBig12= 2.30D-14 5.22D-09. 3 vectors produced by pass406 Test12= 7.80D-14 1.00D-09 XBig12= 1.65D-14 4.73D-09. 3 vectors produced by pass407 Test12= 7.80D-14 1.00D-09 XBig12= 2.65D-14 5.68D-09. 3 vectors produced by pass408 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-14 3.91D-09. 3 vectors produced by pass409 Test12= 7.80D-14 1.00D-09 XBig12= 3.15D-14 6.41D-09. 3 vectors produced by pass410 Test12= 7.80D-14 1.00D-09 XBig12= 8.62D-15 3.58D-09. 3 vectors produced by pass411 Test12= 7.80D-14 1.00D-09 XBig12= 3.79D-14 6.83D-09. 3 vectors produced by pass412 Test12= 7.80D-14 1.00D-09 XBig12= 3.52D-14 6.79D-09. 3 vectors produced by pass413 Test12= 7.80D-14 1.00D-09 XBig12= 2.32D-14 5.59D-09. 3 vectors produced by pass414 Test12= 7.80D-14 1.00D-09 XBig12= 2.05D-14 5.20D-09. 3 vectors produced by pass415 Test12= 7.80D-14 1.00D-09 XBig12= 8.31D-15 2.96D-09. 3 vectors produced by pass416 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 6.31D-09. 3 vectors produced by pass417 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-14 3.68D-09. 3 vectors produced by pass418 Test12= 7.80D-14 1.00D-09 XBig12= 2.60D-14 6.28D-09. 3 vectors produced by pass419 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-14 4.60D-09. 3 vectors produced by pass420 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-14 5.56D-09. 3 vectors produced by pass421 Test12= 7.80D-14 1.00D-09 XBig12= 9.31D-15 3.29D-09. 3 vectors produced by pass422 Test12= 7.80D-14 1.00D-09 XBig12= 2.90D-14 5.94D-09. 3 vectors produced by pass423 Test12= 7.80D-14 1.00D-09 XBig12= 8.84D-15 3.97D-09. 3 vectors produced by pass424 Test12= 7.80D-14 1.00D-09 XBig12= 1.55D-14 4.18D-09. 3 vectors produced by pass425 Test12= 7.80D-14 1.00D-09 XBig12= 2.47D-14 5.09D-09. 3 vectors produced by pass426 Test12= 7.80D-14 1.00D-09 XBig12= 1.54D-14 4.62D-09. 3 vectors produced by pass427 Test12= 7.80D-14 1.00D-09 XBig12= 1.73D-14 4.28D-09. 3 vectors produced by pass428 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-14 4.90D-09. 3 vectors produced by pass429 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-14 3.51D-09. 3 vectors produced by pass430 Test12= 7.80D-14 1.00D-09 XBig12= 2.46D-14 6.02D-09. 3 vectors produced by pass431 Test12= 7.80D-14 1.00D-09 XBig12= 1.61D-14 4.48D-09. 3 vectors produced by pass432 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-14 3.85D-09. 3 vectors produced by pass433 Test12= 7.80D-14 1.00D-09 XBig12= 1.31D-14 4.60D-09. 3 vectors produced by pass434 Test12= 7.80D-14 1.00D-09 XBig12= 1.66D-14 4.25D-09. 3 vectors produced by pass435 Test12= 7.80D-14 1.00D-09 XBig12= 1.30D-14 4.10D-09. 3 vectors produced by pass436 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-14 4.06D-09. 3 vectors produced by pass437 Test12= 7.80D-14 1.00D-09 XBig12= 8.40D-15 3.76D-09. 3 vectors produced by pass438 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-14 4.47D-09. 3 vectors produced by pass439 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 6.02D-09. 3 vectors produced by pass440 Test12= 7.80D-14 1.00D-09 XBig12= 1.58D-14 4.12D-09. 3 vectors produced by pass441 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 5.42D-09. 3 vectors produced by pass442 Test12= 7.80D-14 1.00D-09 XBig12= 9.74D-15 3.53D-09. 3 vectors produced by pass443 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-14 5.11D-09. 3 vectors produced by pass444 Test12= 7.80D-14 1.00D-09 XBig12= 1.54D-14 4.43D-09. 3 vectors produced by pass445 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D-14 3.97D-09. 3 vectors produced by pass446 Test12= 7.80D-14 1.00D-09 XBig12= 1.77D-14 4.40D-09. 3 vectors produced by pass447 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 4.88D-09. 3 vectors produced by pass448 Test12= 7.80D-14 1.00D-09 XBig12= 1.27D-14 4.26D-09. 3 vectors produced by pass449 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 5.54D-09. 3 vectors produced by pass450 Test12= 7.80D-14 1.00D-09 XBig12= 1.91D-14 5.08D-09. 3 vectors produced by pass451 Test12= 7.80D-14 1.00D-09 XBig12= 1.45D-14 3.81D-09. 3 vectors produced by pass452 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-14 5.09D-09. 3 vectors produced by pass453 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D-14 5.34D-09. 3 vectors produced by pass454 Test12= 7.80D-14 1.00D-09 XBig12= 8.47D-15 3.58D-09. 3 vectors produced by pass455 Test12= 7.80D-14 1.00D-09 XBig12= 9.50D-15 3.35D-09. 3 vectors produced by pass456 Test12= 7.80D-14 1.00D-09 XBig12= 1.36D-14 4.32D-09. 3 vectors produced by pass457 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-14 3.87D-09. 3 vectors produced by pass458 Test12= 7.80D-14 1.00D-09 XBig12= 2.60D-14 5.27D-09. 3 vectors produced by pass459 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-14 4.01D-09. 3 vectors produced by pass460 Test12= 7.80D-14 1.00D-09 XBig12= 2.95D-14 5.68D-09. 3 vectors produced by pass461 Test12= 7.80D-14 1.00D-09 XBig12= 6.44D-15 3.17D-09. 3 vectors produced by pass462 Test12= 7.80D-14 1.00D-09 XBig12= 1.34D-14 4.15D-09. 3 vectors produced by pass463 Test12= 7.80D-14 1.00D-09 XBig12= 2.35D-14 5.19D-09. 3 vectors produced by pass464 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 4.76D-09. 3 vectors produced by pass465 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-14 3.82D-09. 3 vectors produced by pass466 Test12= 7.80D-14 1.00D-09 XBig12= 2.34D-14 5.12D-09. 3 vectors produced by pass467 Test12= 7.80D-14 1.00D-09 XBig12= 2.96D-14 5.88D-09. 3 vectors produced by pass468 Test12= 7.80D-14 1.00D-09 XBig12= 5.58D-15 2.81D-09. 3 vectors produced by pass469 Test12= 7.80D-14 1.00D-09 XBig12= 1.86D-14 4.93D-09. 3 vectors produced by pass470 Test12= 7.80D-14 1.00D-09 XBig12= 1.74D-14 4.81D-09. 3 vectors produced by pass471 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-14 3.12D-09. 3 vectors produced by pass472 Test12= 7.80D-14 1.00D-09 XBig12= 9.22D-15 3.23D-09. 3 vectors produced by pass473 Test12= 7.80D-14 1.00D-09 XBig12= 2.20D-14 5.03D-09. 3 vectors produced by pass474 Test12= 7.80D-14 1.00D-09 XBig12= 1.66D-14 4.38D-09. 3 vectors produced by pass475 Test12= 7.80D-14 1.00D-09 XBig12= 7.45D-15 3.39D-09. 3 vectors produced by pass476 Test12= 7.80D-14 1.00D-09 XBig12= 6.74D-15 2.83D-09. 3 vectors produced by pass477 Test12= 7.80D-14 1.00D-09 XBig12= 1.25D-14 4.12D-09. 3 vectors produced by pass478 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-14 3.48D-09. 3 vectors produced by pass479 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 4.70D-09. 3 vectors produced by pass480 Test12= 7.80D-14 1.00D-09 XBig12= 4.92D-15 2.31D-09. 3 vectors produced by pass481 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 5.17D-09. 3 vectors produced by pass482 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-14 4.52D-09. 3 vectors produced by pass483 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 4.75D-09. 3 vectors produced by pass484 Test12= 7.80D-14 1.00D-09 XBig12= 2.17D-14 5.17D-09. 1 vectors produced by pass485 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 2375 with 147 vectors. Isotropic polarizability for W= 0.000000 434.60 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 -- -88.90407 -24.70898 -24.70222 -19.13427 -14.41424 Alpha occ. eigenvalues -- -14.35101 -14.34031 -14.32963 -14.32008 -10.27861 Alpha occ. eigenvalues -- -10.27462 -10.27356 -10.26341 -10.24974 -10.23603 Alpha occ. eigenvalues -- -10.23349 -10.23069 -10.23013 -10.22951 -10.22214 Alpha occ. eigenvalues -- -10.21843 -10.21672 -10.21531 -10.20768 -10.20730 Alpha occ. eigenvalues -- -10.20386 -10.20241 -10.20027 -10.19963 -10.19772 Alpha occ. eigenvalues -- -10.17410 -7.99020 -5.95284 -5.94912 -5.94658 Alpha occ. eigenvalues -- -1.24573 -1.23904 -1.09466 -1.05006 -0.99384 Alpha occ. eigenvalues -- -0.93171 -0.92019 -0.89413 -0.89211 -0.85979 Alpha occ. eigenvalues -- -0.83734 -0.82345 -0.81322 -0.79084 -0.77797 Alpha occ. eigenvalues -- -0.77236 -0.75539 -0.74334 -0.68844 -0.67376 Alpha occ. eigenvalues -- -0.65774 -0.64867 -0.64085 -0.64048 -0.62094 Alpha occ. eigenvalues -- -0.60980 -0.60412 -0.57529 -0.57361 -0.55948 Alpha occ. eigenvalues -- -0.55278 -0.55009 -0.53531 -0.53023 -0.51147 Alpha occ. eigenvalues -- -0.50356 -0.49468 -0.49348 -0.48505 -0.48137 Alpha occ. eigenvalues -- -0.47559 -0.47217 -0.46336 -0.45666 -0.45579 Alpha occ. eigenvalues -- -0.44881 -0.44671 -0.44500 -0.44102 -0.43790 Alpha occ. eigenvalues -- -0.43072 -0.41974 -0.41679 -0.41563 -0.40382 Alpha occ. eigenvalues -- -0.39764 -0.39225 -0.39111 -0.38463 -0.38094 Alpha occ. eigenvalues -- -0.37623 -0.37454 -0.36750 -0.36642 -0.35537 Alpha occ. eigenvalues -- -0.35234 -0.34844 -0.31609 -0.31203 -0.30474 Alpha occ. eigenvalues -- -0.30091 -0.29965 -0.29799 -0.28422 -0.28173 Alpha occ. eigenvalues -- -0.27729 -0.26209 -0.24482 Alpha virt. eigenvalues -- -0.08130 -0.05205 -0.04278 -0.03329 -0.02497 Alpha virt. eigenvalues -- -0.01855 -0.01238 -0.00865 -0.00035 0.00385 Alpha virt. eigenvalues -- 0.00749 0.00804 0.01024 0.01117 0.01395 Alpha virt. eigenvalues -- 0.02091 0.02225 0.02354 0.02587 0.02791 Alpha virt. eigenvalues -- 0.03070 0.03445 0.04051 0.04281 0.04508 Alpha virt. eigenvalues -- 0.05102 0.05285 0.05405 0.05611 0.06054 Alpha virt. eigenvalues -- 0.06255 0.06419 0.07014 0.07239 0.07320 Alpha virt. eigenvalues -- 0.07706 0.07949 0.08213 0.08364 0.08839 Alpha virt. eigenvalues -- 0.09074 0.09255 0.09821 0.09886 0.10089 Alpha virt. eigenvalues -- 0.10329 0.10437 0.10623 0.10774 0.11068 Alpha virt. eigenvalues -- 0.11303 0.11605 0.11835 0.12031 0.12208 Alpha virt. eigenvalues -- 0.12483 0.12645 0.12725 0.12796 0.13045 Alpha virt. eigenvalues -- 0.13100 0.13257 0.13442 0.13559 0.13760 Alpha virt. eigenvalues -- 0.13976 0.14161 0.14387 0.14525 0.14829 Alpha virt. eigenvalues -- 0.14960 0.15171 0.15434 0.15561 0.15858 Alpha virt. eigenvalues -- 0.15943 0.16232 0.16356 0.16569 0.16769 Alpha virt. eigenvalues -- 0.17070 0.17297 0.17423 0.17745 0.18037 Alpha virt. eigenvalues -- 0.18328 0.18524 0.18617 0.18739 0.18914 Alpha virt. eigenvalues -- 0.19080 0.19426 0.19678 0.19866 0.20239 Alpha virt. eigenvalues -- 0.20492 0.20509 0.20863 0.21001 0.21138 Alpha virt. eigenvalues -- 0.21787 0.22048 0.22159 0.22450 0.22543 Alpha virt. eigenvalues -- 0.22996 0.23188 0.23357 0.23478 0.23664 Alpha virt. eigenvalues -- 0.24191 0.24389 0.24498 0.24596 0.24869 Alpha virt. eigenvalues -- 0.24989 0.25305 0.25518 0.25717 0.25798 Alpha virt. eigenvalues -- 0.26215 0.26278 0.26350 0.26723 0.26891 Alpha virt. eigenvalues -- 0.27034 0.27092 0.27482 0.27559 0.27868 Alpha virt. eigenvalues -- 0.28039 0.28215 0.28379 0.28881 0.29188 Alpha virt. eigenvalues -- 0.29404 0.29437 0.29720 0.30086 0.30293 Alpha virt. eigenvalues -- 0.30825 0.30956 0.31045 0.31389 0.31397 Alpha virt. eigenvalues -- 0.31684 0.31944 0.32323 0.32547 0.32896 Alpha virt. eigenvalues -- 0.33257 0.33339 0.33673 0.33732 0.34385 Alpha virt. eigenvalues -- 0.34570 0.35013 0.35222 0.35441 0.35722 Alpha virt. eigenvalues -- 0.36148 0.36426 0.36672 0.36695 0.37230 Alpha virt. eigenvalues -- 0.37859 0.38191 0.38298 0.38843 0.39238 Alpha virt. eigenvalues -- 0.39542 0.40136 0.40352 0.41000 0.41236 Alpha virt. eigenvalues -- 0.41389 0.41882 0.42461 0.42782 0.43038 Alpha virt. eigenvalues -- 0.43483 0.44193 0.44628 0.44876 0.45448 Alpha virt. eigenvalues -- 0.45614 0.46042 0.46290 0.46988 0.47776 Alpha virt. eigenvalues -- 0.48019 0.49016 0.49137 0.50248 0.50335 Alpha virt. eigenvalues -- 0.51214 0.52082 0.52513 0.53402 0.53853 Alpha virt. eigenvalues -- 0.54126 0.54592 0.54897 0.55130 0.55845 Alpha virt. eigenvalues -- 0.57016 0.57193 0.57369 0.57748 0.58363 Alpha virt. eigenvalues -- 0.58610 0.58850 0.59168 0.59569 0.60194 Alpha virt. eigenvalues -- 0.60341 0.60668 0.61351 0.61631 0.62068 Alpha virt. eigenvalues -- 0.62610 0.63051 0.63225 0.63492 0.63956 Alpha virt. eigenvalues -- 0.64443 0.64649 0.65215 0.65712 0.65843 Alpha virt. eigenvalues -- 0.66031 0.66731 0.66995 0.67410 0.68217 Alpha virt. eigenvalues -- 0.68872 0.69023 0.69314 0.70035 0.70271 Alpha virt. eigenvalues -- 0.70751 0.71264 0.71836 0.72286 0.72502 Alpha virt. eigenvalues -- 0.72829 0.73466 0.74122 0.74564 0.74895 Alpha virt. eigenvalues -- 0.75542 0.76265 0.76420 0.77037 0.77148 Alpha virt. eigenvalues -- 0.77334 0.77987 0.78134 0.78585 0.79316 Alpha virt. eigenvalues -- 0.79806 0.80625 0.80951 0.81390 0.81693 Alpha virt. eigenvalues -- 0.82022 0.82807 0.83401 0.83739 0.84927 Alpha virt. eigenvalues -- 0.85145 0.85533 0.86227 0.86752 0.87474 Alpha virt. eigenvalues -- 0.88066 0.88359 0.88449 0.88667 0.89123 Alpha virt. eigenvalues -- 0.89456 0.89752 0.90514 0.90848 0.91272 Alpha virt. eigenvalues -- 0.91830 0.92032 0.92712 0.93479 0.94148 Alpha virt. eigenvalues -- 0.94421 0.95291 0.95584 0.95794 0.96168 Alpha virt. eigenvalues -- 0.96420 0.97580 0.97625 0.97816 0.98493 Alpha virt. eigenvalues -- 0.99565 0.99774 0.99885 1.00197 1.00630 Alpha virt. eigenvalues -- 1.01297 1.01997 1.02668 1.03002 1.03756 Alpha virt. eigenvalues -- 1.04200 1.04239 1.05113 1.05520 1.05853 Alpha virt. eigenvalues -- 1.06315 1.06790 1.07310 1.07481 1.08153 Alpha virt. eigenvalues -- 1.09119 1.09560 1.11081 1.11673 1.12673 Alpha virt. eigenvalues -- 1.12952 1.13608 1.13793 1.14905 1.15853 Alpha virt. eigenvalues -- 1.17341 1.17880 1.18510 1.19270 1.22096 Alpha virt. eigenvalues -- 1.23190 1.24311 1.25270 1.26654 1.27360 Alpha virt. eigenvalues -- 1.27643 1.28046 1.28776 1.29449 1.30144 Alpha virt. eigenvalues -- 1.30888 1.31631 1.32598 1.33527 1.34319 Alpha virt. eigenvalues -- 1.34535 1.36054 1.36372 1.39026 1.40400 Alpha virt. eigenvalues -- 1.41143 1.42067 1.43087 1.43874 1.44182 Alpha virt. eigenvalues -- 1.45104 1.45517 1.46483 1.47205 1.48179 Alpha virt. eigenvalues -- 1.48607 1.49568 1.50431 1.50860 1.51188 Alpha virt. eigenvalues -- 1.51266 1.51660 1.51874 1.53505 1.53650 Alpha virt. eigenvalues -- 1.54433 1.55095 1.55464 1.55820 1.57029 Alpha virt. eigenvalues -- 1.57413 1.57640 1.58025 1.59307 1.59993 Alpha virt. eigenvalues -- 1.60601 1.61398 1.61734 1.62265 1.62730 Alpha virt. eigenvalues -- 1.63093 1.63730 1.64584 1.66049 1.66738 Alpha virt. eigenvalues -- 1.67320 1.67640 1.68456 1.68738 1.69132 Alpha virt. eigenvalues -- 1.69721 1.70016 1.70286 1.71530 1.71949 Alpha virt. eigenvalues -- 1.72672 1.73178 1.73901 1.74308 1.74733 Alpha virt. eigenvalues -- 1.75727 1.76161 1.76368 1.77068 1.77367 Alpha virt. eigenvalues -- 1.78435 1.79409 1.79717 1.80867 1.81370 Alpha virt. eigenvalues -- 1.82202 1.83413 1.84896 1.86443 1.87487 Alpha virt. eigenvalues -- 1.88520 1.88778 1.90470 1.90962 1.91165 Alpha virt. eigenvalues -- 1.91596 1.91850 1.92710 1.93099 1.94611 Alpha virt. eigenvalues -- 1.94824 1.95551 1.96204 1.96541 1.96747 Alpha virt. eigenvalues -- 1.97920 1.98154 1.98468 1.99669 2.00464 Alpha virt. eigenvalues -- 2.01533 2.02412 2.04821 2.05133 2.05595 Alpha virt. eigenvalues -- 2.05806 2.07413 2.07905 2.08170 2.08856 Alpha virt. eigenvalues -- 2.09137 2.09485 2.09514 2.10640 2.11888 Alpha virt. eigenvalues -- 2.12720 2.13361 2.14117 2.14485 2.15565 Alpha virt. eigenvalues -- 2.17746 2.18306 2.20460 2.20473 2.21920 Alpha virt. eigenvalues -- 2.22439 2.25150 2.26479 2.27011 2.27912 Alpha virt. eigenvalues -- 2.28757 2.29687 2.31015 2.31591 2.33276 Alpha virt. eigenvalues -- 2.34005 2.34900 2.35461 2.36405 2.38171 Alpha virt. eigenvalues -- 2.39692 2.40954 2.41574 2.43109 2.44498 Alpha virt. eigenvalues -- 2.44951 2.45622 2.45876 2.46287 2.47096 Alpha virt. eigenvalues -- 2.50761 2.53042 2.53974 2.56023 2.56985 Alpha virt. eigenvalues -- 2.59031 2.60187 2.61061 2.61223 2.61336 Alpha virt. eigenvalues -- 2.62325 2.63241 2.63418 2.63718 2.64532 Alpha virt. eigenvalues -- 2.65669 2.66172 2.67707 2.67741 2.68737 Alpha virt. eigenvalues -- 2.69503 2.70221 2.71044 2.71423 2.72412 Alpha virt. eigenvalues -- 2.73450 2.74067 2.74987 2.75650 2.76117 Alpha virt. eigenvalues -- 2.76746 2.76993 2.77323 2.78099 2.78796 Alpha virt. eigenvalues -- 2.80418 2.80625 2.81046 2.81806 2.82029 Alpha virt. eigenvalues -- 2.82736 2.82876 2.84302 2.84810 2.85276 Alpha virt. eigenvalues -- 2.86633 2.88158 2.89185 2.90148 2.90504 Alpha virt. eigenvalues -- 2.90839 2.92130 2.92601 2.92936 2.94195 Alpha virt. eigenvalues -- 2.95153 2.96009 2.96775 2.97360 2.98702 Alpha virt. eigenvalues -- 3.00366 3.01148 3.01734 3.02554 3.05265 Alpha virt. eigenvalues -- 3.06241 3.06647 3.07654 3.08110 3.09362 Alpha virt. eigenvalues -- 3.10692 3.13221 3.13598 3.13740 3.16793 Alpha virt. eigenvalues -- 3.17760 3.19147 3.19558 3.19993 3.20764 Alpha virt. eigenvalues -- 3.23171 3.24012 3.25896 3.27053 3.30435 Alpha virt. eigenvalues -- 3.34658 3.36490 3.37648 3.40852 3.42489 Alpha virt. eigenvalues -- 3.43456 3.47297 3.49820 3.52427 3.53635 Alpha virt. eigenvalues -- 3.54322 3.55229 3.57129 3.57889 3.61255 Alpha virt. eigenvalues -- 3.65971 3.67784 3.68928 3.69918 3.74365 Alpha virt. eigenvalues -- 3.77850 3.79119 3.80037 3.80790 3.82112 Alpha virt. eigenvalues -- 3.83024 3.84328 3.85700 3.87893 3.90996 Alpha virt. eigenvalues -- 3.92005 3.94426 3.95241 3.96763 3.97163 Alpha virt. eigenvalues -- 3.97820 3.98900 4.00615 4.01124 4.03358 Alpha virt. eigenvalues -- 4.04875 4.06001 4.07620 4.08952 4.12302 Alpha virt. eigenvalues -- 4.12593 4.15308 4.16993 4.19464 4.20337 Alpha virt. eigenvalues -- 4.22929 4.25376 4.36035 4.47179 4.47814 Alpha virt. eigenvalues -- 4.59954 4.61063 4.64672 4.80510 4.82368 Alpha virt. eigenvalues -- 4.84372 4.85875 4.88290 5.07499 5.09359 Alpha virt. eigenvalues -- 5.21343 5.43660 5.52607 5.72985 6.34029 Alpha virt. eigenvalues -- 6.39008 6.44743 6.52116 6.70548 6.80522 Alpha virt. eigenvalues -- 8.04523 17.30517 17.49356 17.54108 23.55892 Alpha virt. eigenvalues -- 23.58928 23.75504 23.76546 23.85150 23.85872 Alpha virt. eigenvalues -- 23.88216 23.90286 23.92344 23.93410 23.93756 Alpha virt. eigenvalues -- 23.94565 23.99619 24.00737 24.01279 24.04966 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-0.452012 13 C 0.112152 1.712868 -0.839293 2.545789 -1.530123 0.882726 14 C -0.205936 -3.056759 -0.559278 0.292009 -0.172037 -0.197404 15 C 0.006012 0.597010 -0.038459 0.131285 -0.054586 -0.061657 16 C -0.247151 -0.222221 -1.067010 -0.280664 0.204812 -0.577504 17 C -2.555998 0.058758 -0.069694 0.001540 -0.002722 0.009126 18 C 0.632102 -0.192748 0.125929 -0.006609 0.012802 -0.012757 19 C -1.259810 -0.000170 -0.000024 0.000009 -0.000008 0.000014 20 C 1.111818 -0.086681 0.015029 0.004919 -0.000364 0.001205 21 C -1.142018 -0.008248 0.003568 0.000433 0.000156 -0.000070 22 C -0.744404 -0.006752 0.001724 0.000198 -0.000011 0.000029 23 C 0.269991 0.004519 -0.001277 -0.000265 -0.000013 -0.000005 24 C -0.911601 -0.008085 0.000182 0.000019 -0.000493 0.001186 25 C 9.656447 0.035518 0.006542 -0.002565 -0.001206 0.000758 26 C 0.035518 17.896924 -1.017080 -3.081755 0.009092 -2.682024 27 C 0.006542 -1.017080 14.649765 -1.687215 -2.691748 2.630545 28 C -0.002565 -3.081755 -1.687215 13.716955 -2.383206 3.092685 29 C -0.001206 0.009092 -2.691748 -2.383206 12.384888 -4.522716 30 C 0.000758 -2.682024 2.630545 3.092685 -4.522716 19.786941 31 C 0.007552 -0.218211 -0.913347 -6.201776 4.859621 -12.477622 32 H 0.000088 0.001454 0.000860 0.001222 -0.000774 0.000167 33 H 0.000680 -0.058934 -0.025128 -0.007964 0.010240 0.020481 34 H 0.070162 0.415578 -0.123248 -0.142080 0.066968 -0.068417 35 H -0.023724 -0.398866 0.029303 0.011708 0.017989 0.125968 36 H -0.066408 0.002752 -0.000685 -0.000092 0.000023 0.000017 37 H 0.023926 0.000311 0.000117 -0.000014 -0.000000 0.000007 38 H 0.020321 -0.000045 -0.000001 0.000001 -0.000000 0.000000 39 H 0.007792 -0.000772 0.000177 0.000000 -0.000009 0.000014 40 H 0.361545 -0.013812 0.003670 0.005924 -0.000709 0.000777 41 H 0.001595 -0.008737 0.578738 -0.224275 -0.232227 0.146951 42 H -0.000038 0.095553 -0.118999 -0.238783 0.615726 -0.165070 43 H 0.000086 0.000560 0.087836 0.104617 -0.212465 0.807440 44 H 0.002856 0.067875 -0.012811 -0.019502 0.033643 -0.079480 45 H -0.033706 -0.139688 0.002683 0.024480 -0.014959 0.020594 46 H 0.006153 -0.059898 0.033957 0.004803 0.004111 -0.011992 47 H -0.005288 0.040781 0.000549 0.009647 -0.001208 -0.003393 48 H -0.002102 0.035387 0.004318 -0.032367 0.002572 0.046337 31 32 33 34 35 36 1 S 0.066095 0.000185 0.003057 0.031841 -0.028015 -0.186976 2 F 0.543165 -0.000041 -0.004736 -0.001954 -0.010645 0.000009 3 F -0.006081 -0.000019 -0.000717 0.001099 0.000135 0.000000 4 O -0.153819 0.000100 -0.000139 0.109103 0.029685 -0.000398 5 N -0.048451 0.009495 -0.084600 -0.027635 0.000896 -0.000348 6 N 0.112033 -0.067093 -0.017167 0.051979 -0.007495 0.000179 7 N -0.038345 -0.068965 -0.064709 -0.001800 0.000742 0.000020 8 N -0.105921 -0.000414 0.000859 0.004529 0.027904 0.013644 9 N 0.000000 0.000000 0.000000 0.000031 0.000001 -0.000025 10 C -0.097138 0.437897 0.035229 -0.014494 -0.002272 0.000039 11 C 0.106584 0.015722 0.452873 0.028550 0.000873 -0.000622 12 C -0.413824 -0.008079 0.044869 -0.109849 0.143168 -0.010459 13 C -7.913214 0.010917 -0.034499 -0.314882 -0.326214 -0.001016 14 C -1.027289 0.000549 0.033635 -0.258002 0.424313 -0.017067 15 C -0.500021 0.000471 -0.012019 -0.195188 -0.297287 0.008196 16 C 1.635803 -0.001111 0.011745 -0.027888 -0.042822 0.090944 17 C -0.027523 -0.000219 -0.003621 -0.111202 -0.096749 0.641122 18 C 0.183790 0.000363 0.006947 0.116811 0.315848 -0.236157 19 C -0.000111 0.000032 -0.000010 -0.004871 -0.000447 0.005544 20 C -0.028801 -0.000081 0.000102 0.003077 0.020643 -0.068252 21 C -0.000537 -0.000154 -0.000054 0.013243 0.013368 0.034303 22 C -0.001781 0.000019 -0.000024 -0.001746 0.000311 0.002393 23 C 0.000010 -0.000056 -0.000019 0.026235 -0.001914 0.007732 24 C -0.002256 -0.000022 0.000062 -0.018234 -0.011094 0.011656 25 C 0.007552 0.000088 0.000680 0.070162 -0.023724 -0.066408 26 C -0.218211 0.001454 -0.058934 0.415578 -0.398866 0.002752 27 C -0.913347 0.000860 -0.025128 -0.123248 0.029303 -0.000685 28 C -6.201776 0.001222 -0.007964 -0.142080 0.011708 -0.000092 29 C 4.859621 -0.000774 0.010240 0.066968 0.017989 0.000023 30 C -12.477622 0.000167 0.020481 -0.068417 0.125968 0.000017 31 C 29.408560 -0.005034 -0.010810 0.297117 0.078903 0.000576 32 H -0.005034 0.469656 0.000337 -0.002361 -0.000378 0.000002 33 H -0.010810 0.000337 0.480628 0.003222 0.007499 -0.000067 34 H 0.297117 -0.002361 0.003222 0.864385 0.057725 -0.001451 35 H 0.078903 -0.000378 0.007499 0.057725 0.732298 -0.000881 36 H 0.000576 0.000002 -0.000067 -0.001451 -0.000881 0.442284 37 H 0.000131 -0.000007 0.000007 0.000960 -0.000096 -0.016299 38 H -0.000009 0.000002 0.000000 -0.000152 0.000024 0.002892 39 H -0.000034 -0.000027 0.000002 0.002630 0.000157 -0.000423 40 H -0.010504 0.000289 -0.000040 -0.085526 -0.006993 0.001876 41 H 0.040266 0.000434 -0.002712 -0.050728 -0.009017 0.000028 42 H 0.123052 -0.000015 -0.000481 0.000858 -0.000734 0.000000 43 H -0.492352 0.000008 0.000482 -0.001100 -0.001479 -0.000001 44 H 0.266747 -0.000105 -0.019781 0.003768 -0.036964 0.000602 45 H -0.104670 -0.000640 0.003935 -0.000280 0.031877 0.001419 46 H -0.023717 -0.000072 0.000270 0.025182 0.017507 0.000212 47 H -0.030059 0.000023 -0.000339 -0.014636 -0.044780 0.000010 48 H 0.060463 0.000011 -0.001289 -0.007844 -0.005991 0.000396 37 38 39 40 41 42 1 S 0.042782 -0.001668 -0.000046 0.001638 -0.000398 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000056 0.000863 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027188 -0.023665 4 O -0.000128 0.000028 0.000061 0.005024 0.009303 -0.000132 5 N -0.000051 0.000014 0.000139 -0.000537 0.002362 0.000201 6 N 0.000040 0.000007 0.000179 -0.004281 -0.010712 0.000389 7 N -0.000009 -0.000000 0.000002 -0.000057 0.001199 -0.000184 8 N 0.001619 -0.000551 -0.001183 0.016840 -0.005201 -0.000002 9 N -0.000143 0.000571 0.001424 -0.000892 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000024 0.001388 -0.004002 0.000006 11 C 0.000171 -0.000000 0.000041 -0.001273 -0.001049 0.000523 12 C 0.000631 -0.000130 0.000824 -0.011587 -0.000599 -0.001851 13 C 0.002396 -0.000029 -0.002405 0.084818 0.045514 0.008453 14 C 0.000348 0.000147 0.002825 -0.018498 -0.020701 -0.003233 15 C -0.001437 0.000093 -0.000680 0.030419 0.022493 0.001586 16 C -0.030339 0.001780 -0.001055 0.015523 0.010602 0.002289 17 C -0.093773 0.023957 -0.001324 0.087807 0.003810 0.000036 18 C 0.028585 -0.013102 -0.003272 -0.030519 -0.007105 0.000008 19 C 0.028390 -0.111366 -0.110621 0.055865 0.000082 -0.000000 20 C -0.027371 0.043032 0.070926 -0.124404 -0.004095 0.000015 21 C 0.389606 -0.013573 0.029600 -0.031067 -0.000549 0.000002 22 C 0.048398 0.288855 0.069329 -0.046531 -0.000326 0.000000 23 C -0.017688 -0.000054 -0.008633 -0.113272 -0.000007 -0.000000 24 C -0.036432 0.059810 0.235867 0.152029 0.001780 -0.000009 25 C 0.023926 0.020321 0.007792 0.361545 0.001595 -0.000038 26 C 0.000311 -0.000045 -0.000772 -0.013812 -0.008737 0.095553 27 C 0.000117 -0.000001 0.000177 0.003670 0.578738 -0.118999 28 C -0.000014 0.000001 0.000000 0.005924 -0.224275 -0.238783 29 C -0.000000 -0.000000 -0.000009 -0.000709 -0.232227 0.615726 30 C 0.000007 0.000000 0.000014 0.000777 0.146951 -0.165070 31 C 0.000131 -0.000009 -0.000034 -0.010504 0.040266 0.123052 32 H -0.000007 0.000002 -0.000027 0.000289 0.000434 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000040 -0.002712 -0.000481 34 H 0.000960 -0.000152 0.002630 -0.085526 -0.050728 0.000858 35 H -0.000096 0.000024 0.000157 -0.006993 -0.009017 -0.000734 36 H -0.016299 0.002892 -0.000423 0.001876 0.000028 0.000000 37 H 0.555724 -0.030453 0.003916 -0.008217 0.000014 -0.000000 38 H -0.030453 0.496234 -0.004256 0.004709 -0.000003 0.000000 39 H 0.003916 -0.004256 0.498565 -0.033606 -0.000095 0.000000 40 H -0.008217 0.004709 -0.033606 0.597924 0.003315 -0.000008 41 H 0.000014 -0.000003 -0.000095 0.003315 0.512897 -0.006587 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006587 0.484639 43 H 0.000000 0.000000 -0.000000 0.000014 0.003873 -0.020108 44 H 0.000041 -0.000016 -0.000008 -0.000433 0.002534 0.000221 45 H -0.001391 0.000088 0.000011 -0.003465 -0.002344 -0.000211 46 H 0.000121 -0.000037 0.000401 -0.008283 -0.006497 -0.000065 47 H -0.000206 0.000024 -0.000114 0.004107 0.001550 0.000176 48 H -0.000041 0.000002 -0.000010 0.000584 0.002982 -0.000634 43 44 45 46 47 48 1 S 0.000189 -0.023914 -0.090633 0.011865 -0.029131 -0.015792 2 F -0.015657 -0.017732 -0.001533 -0.002043 0.002475 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000108 -0.000468 4 O -0.000236 0.010205 -0.004737 0.006172 0.002068 0.000406 5 N -0.001690 -0.081390 0.037095 -0.003680 0.000820 0.001549 6 N -0.000742 0.005264 -0.004573 0.001839 -0.000371 -0.000878 7 N -0.000057 0.002517 0.006500 0.000010 0.000031 0.000215 8 N -0.000101 -0.000453 0.002681 0.017858 -0.010262 0.017427 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021545 -0.008793 -0.000594 0.000261 -0.000090 11 C 0.003485 -0.025067 0.028980 0.000900 -0.000902 -0.005109 12 C -0.006325 0.400816 0.440034 0.000221 -0.016907 -0.020405 13 C 0.018989 -0.044395 -0.171864 -0.117088 0.031555 -0.074554 14 C -0.006576 -0.182418 0.152189 0.075533 -0.077739 -0.132725 15 C 0.003719 0.034017 -0.049066 0.386536 0.507350 0.465047 16 C -0.012572 0.098563 -0.028105 -0.045315 0.039583 -0.011327 17 C 0.000068 0.036546 0.085594 -0.025585 0.047190 0.006973 18 C -0.000874 -0.108703 -0.042423 0.057383 -0.116384 0.019025 19 C 0.000000 0.000066 0.001353 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008284 0.016460 0.009915 -0.002644 0.000259 21 C -0.000022 -0.005591 0.019313 0.005828 -0.003232 0.001040 22 C -0.000001 -0.001483 0.005473 0.001431 0.000331 -0.000121 23 C 0.000001 0.000365 0.002292 0.001190 -0.000492 -0.000161 24 C 0.000023 0.001181 -0.000605 -0.009886 0.001825 -0.000102 25 C 0.000086 0.002856 -0.033706 0.006153 -0.005288 -0.002102 26 C 0.000560 0.067875 -0.139688 -0.059898 0.040781 0.035387 27 C 0.087836 -0.012811 0.002683 0.033957 0.000549 0.004318 28 C 0.104617 -0.019502 0.024480 0.004803 0.009647 -0.032367 29 C -0.212465 0.033643 -0.014959 0.004111 -0.001208 0.002572 30 C 0.807440 -0.079480 0.020594 -0.011992 -0.003393 0.046337 31 C -0.492352 0.266747 -0.104670 -0.023717 -0.030059 0.060463 32 H 0.000008 -0.000105 -0.000640 -0.000072 0.000023 0.000011 33 H 0.000482 -0.019781 0.003935 0.000270 -0.000339 -0.001289 34 H -0.001100 0.003768 -0.000280 0.025182 -0.014636 -0.007844 35 H -0.001479 -0.036964 0.031877 0.017507 -0.044780 -0.005991 36 H -0.000001 0.000602 0.001419 0.000212 0.000010 0.000396 37 H 0.000000 0.000041 -0.001391 0.000121 -0.000206 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000011 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000433 -0.003465 -0.008283 0.004107 0.000584 41 H 0.003873 0.002534 -0.002344 -0.006497 0.001550 0.002982 42 H -0.020108 0.000221 -0.000211 -0.000065 0.000176 -0.000634 43 H 0.492159 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.558748 -0.070876 -0.002237 0.003941 0.000738 45 H 0.000516 -0.070876 0.581767 0.002288 -0.004714 0.000425 46 H -0.000121 -0.002237 0.002288 0.500875 -0.034349 -0.027772 47 H 0.000267 0.003941 -0.004714 -0.034349 0.554025 -0.023535 48 H -0.000354 0.000738 0.000425 -0.027772 -0.023535 0.540879 Mulliken charges: 1 1 S -0.335506 2 F -0.120647 3 F -0.183857 4 O -0.045370 5 N 0.219850 6 N -0.066044 7 N -0.209683 8 N 0.429716 9 N -0.251742 10 C -0.034393 11 C -0.149037 12 C -1.227589 13 C 0.375173 14 C -0.070713 15 C -0.801869 16 C 0.310675 17 C 0.040859 18 C -0.564223 19 C -1.830490 20 C 0.930843 21 C -0.396033 22 C -0.684673 23 C 2.218778 24 C -0.761042 25 C -0.035027 26 C 0.959709 27 C -0.080753 28 C -0.544753 29 C 0.129608 30 C -0.258712 31 C -0.937207 32 H 0.205362 33 H 0.232699 34 H 0.390514 35 H 0.266013 36 H 0.338755 37 H 0.135884 38 H 0.232853 39 H 0.243713 40 H 0.118367 41 H 0.231966 42 H 0.245798 43 H 0.248587 44 H 0.233499 45 H 0.311333 46 H 0.207203 47 H 0.172049 48 H 0.159560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335506 2 F -0.120647 3 F -0.183857 4 O 0.345144 5 N 0.219850 6 N -0.066044 7 N -0.209683 8 N 0.429716 9 N -0.251742 10 C 0.170968 11 C 0.083663 12 C -0.682757 13 C 0.375173 14 C 0.195300 15 C -0.263056 16 C 0.310675 17 C 0.379614 18 C -0.564223 19 C -1.830490 20 C 0.930843 21 C -0.260149 22 C -0.451820 23 C 2.218778 24 C -0.517329 25 C 0.083339 26 C 0.959709 27 C 0.151213 28 C -0.544753 29 C 0.375406 30 C -0.010124 31 C -0.937207 APT charges: 1 1 S -0.156502 2 F -0.718974 3 F -0.748376 4 O -0.960770 5 N -0.356431 6 N -0.336266 7 N -0.668099 8 N -0.770882 9 N -0.705111 10 C 0.309938 11 C 0.409511 12 C 0.318136 13 C 0.681519 14 C 0.019607 15 C -0.000915 16 C 0.482149 17 C -0.046432 18 C 0.107506 19 C 0.619803 20 C 0.418409 21 C -0.242811 22 C 0.087357 23 C -0.195106 24 C 0.105558 25 C -0.258804 26 C -0.040734 27 C -0.158409 28 C 0.757254 29 C -0.110531 30 C -0.068774 31 C 0.619021 32 H 0.085217 33 H 0.119847 34 H 0.560406 35 H 0.019800 36 H 0.133078 37 H 0.069723 38 H 0.073307 39 H 0.072403 40 H 0.098514 41 H 0.150396 42 H 0.099247 43 H 0.093980 44 H 0.026927 45 H 0.014226 46 H 0.013158 47 H -0.007714 48 H -0.014358 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.156502 2 F -0.718974 3 F -0.748376 4 O -0.400364 5 N -0.356431 6 N -0.336266 7 N -0.668099 8 N -0.770882 9 N -0.705111 10 C 0.395155 11 C 0.529358 12 C 0.359288 13 C 0.681519 14 C 0.039407 15 C -0.009828 16 C 0.482149 17 C 0.086646 18 C 0.107506 19 C 0.619803 20 C 0.418409 21 C -0.173088 22 C 0.160664 23 C -0.195106 24 C 0.177961 25 C -0.160290 26 C -0.040734 27 C -0.008013 28 C 0.757254 29 C -0.011284 30 C 0.025206 31 C 0.619021 Electronic spatial extent (au): = 100279.0190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3657 Y= 0.9930 Z= -3.1312 Tot= 12.7946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8941 YY= -199.7482 ZZ= -238.2540 XY= -99.6008 XZ= -91.3250 YZ= -1.9366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0714 YY= 15.2172 ZZ= -23.2886 XY= -99.6008 XZ= -91.3250 YZ= -1.9366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3321 YYY= -5268.5391 ZZZ= -4004.6636 XYY= -1030.9411 XXY= -1719.4738 XXZ= -1237.9317 XZZ= -1024.2109 YZZ= -1537.8542 YYZ= -1190.8319 XYZ= -554.8735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.9855 YYYY= -97550.2753 ZZZZ= -60619.0564 XXXY= -2261.0450 XXXZ= -2871.4106 YYYX= -12083.3319 YYYZ= -27557.7584 ZZZX= -12708.2953 ZZZY= -23859.7668 XXYY= -16581.0106 XXZZ= -11158.0770 YYZZ= -21724.7517 XXYZ= -8500.1699 YYXZ= -4918.3546 ZZXY= -5368.7771 N-N= 3.100710485625D+03 E-N=-1.040915485280D+04 KE= 1.789675854379D+03 Exact polarizability: 471.912 -72.434 340.512 48.008 -92.981 491.376 Approx polarizability: 564.683 -98.418 380.829 37.492 -93.847 539.749 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5140 -0.0004 0.0006 0.0016 2.9429 4.3151 Low frequencies --- 13.7054 22.6233 25.4290 Diagonal vibrational polarizability: 103.8518669 95.3080884 126.3830414 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.1968 22.6087 25.3649 Red. masses -- 8.8581 4.2211 5.9614 Frc consts -- 0.0009 0.0013 0.0023 IR Inten -- 0.3614 0.1076 0.3829 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.02 0.01 -0.02 0.04 0.03 2 9 0.00 0.07 0.05 -0.02 -0.03 -0.04 -0.01 -0.00 -0.09 3 9 -0.07 0.05 -0.05 0.04 0.02 0.03 0.03 -0.14 0.04 4 8 -0.04 -0.07 -0.06 -0.02 0.01 0.01 -0.03 0.07 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.01 0.03 -0.03 0.03 0.04 6 7 0.03 -0.19 0.09 -0.09 0.00 0.10 -0.15 0.09 0.19 7 7 0.17 -0.20 0.13 0.02 -0.05 0.08 0.09 -0.07 0.08 8 7 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 0.05 0.01 9 7 0.09 0.28 0.05 0.03 0.01 -0.05 0.08 -0.02 -0.13 10 6 0.10 -0.24 0.13 -0.05 -0.02 0.13 -0.07 0.02 0.21 11 6 0.15 -0.13 0.09 0.03 -0.04 0.02 0.11 -0.06 -0.03 12 6 0.02 -0.06 0.02 -0.04 -0.00 -0.01 -0.06 0.08 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.05 0.01 15 6 -0.07 0.02 -0.07 -0.00 -0.01 -0.01 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.01 -0.02 0.05 0.02 17 6 -0.05 -0.09 -0.06 0.01 0.03 0.01 -0.00 0.03 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.02 -0.01 -0.01 0.03 0.00 19 6 0.06 0.22 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.10 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.01 0.02 -0.02 21 6 -0.03 0.00 -0.03 0.11 0.21 0.02 -0.02 -0.12 -0.04 22 6 -0.01 0.07 -0.02 0.12 0.21 0.01 -0.01 -0.13 -0.06 23 6 0.03 0.14 0.01 0.02 0.01 -0.03 0.04 -0.00 -0.07 24 6 0.05 0.15 0.01 -0.08 -0.18 -0.07 0.07 0.13 -0.05 25 6 0.02 0.09 -0.01 -0.09 -0.17 -0.07 0.05 0.14 -0.02 26 6 -0.03 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 27 6 -0.05 0.01 -0.04 0.01 0.00 0.01 0.00 -0.04 0.02 28 6 -0.05 0.06 -0.02 0.03 0.00 0.01 0.02 -0.10 0.01 29 6 -0.04 0.10 0.01 0.03 -0.01 -0.00 0.03 -0.13 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.02 -0.02 0.02 -0.09 -0.07 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.02 0.00 -0.03 -0.05 32 1 0.09 -0.30 0.15 -0.08 -0.01 0.18 -0.14 0.04 0.32 33 1 0.19 -0.07 0.08 0.08 -0.06 -0.03 0.22 -0.12 -0.15 34 1 -0.03 -0.06 -0.05 -0.02 -0.00 0.00 -0.05 0.07 0.05 35 1 -0.03 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 0.05 0.01 36 1 -0.06 -0.12 -0.07 0.02 0.05 0.02 0.00 0.03 0.02 37 1 -0.06 -0.05 -0.05 0.20 0.37 0.05 -0.06 -0.22 -0.03 38 1 -0.02 0.06 -0.02 0.20 0.36 0.04 -0.03 -0.23 -0.08 39 1 0.08 0.21 0.03 -0.16 -0.33 -0.11 0.11 0.23 -0.06 40 1 0.03 0.09 -0.01 -0.17 -0.32 -0.10 0.08 0.24 -0.01 41 1 -0.06 -0.02 -0.07 0.01 0.01 0.02 -0.01 -0.02 0.06 42 1 -0.04 0.14 0.02 0.04 -0.01 -0.00 0.05 -0.17 -0.05 43 1 -0.01 0.15 0.07 0.01 -0.03 -0.03 0.03 -0.11 -0.11 44 1 0.06 -0.00 0.03 -0.03 0.01 -0.04 -0.03 0.09 -0.11 45 1 -0.01 -0.08 0.01 -0.08 0.00 -0.01 -0.14 0.11 -0.03 46 1 -0.08 -0.01 -0.08 0.00 -0.01 -0.01 -0.03 0.05 0.01 47 1 -0.08 0.03 -0.08 -0.00 -0.02 -0.02 -0.03 0.04 0.04 48 1 -0.06 0.04 -0.06 0.00 -0.01 -0.01 -0.05 0.03 0.02 4 5 6 A A A Frequencies -- 32.9376 34.0714 47.8120 Red. masses -- 7.4666 10.6460 7.4651 Frc consts -- 0.0048 0.0073 0.0101 IR Inten -- 2.4561 0.8674 1.1350 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.02 -0.02 0.07 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.15 -0.13 0.23 0.34 0.18 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.05 0.01 0.00 -0.10 -0.05 5 7 0.01 -0.02 0.00 -0.00 -0.05 -0.07 -0.04 -0.09 0.05 6 7 -0.09 0.04 0.13 0.00 -0.07 -0.08 0.02 -0.17 -0.03 7 7 0.10 -0.10 0.03 0.07 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.14 0.05 -0.01 -0.07 0.04 0.04 -0.05 10 6 -0.03 -0.01 0.15 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.10 -0.06 0.04 -0.12 -0.12 -0.14 0.07 0.20 12 6 -0.00 0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.00 -0.05 -0.06 -0.04 -0.00 0.00 -0.09 -0.04 14 6 0.07 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.09 0.00 -0.10 -0.02 0.05 0.04 -0.12 -0.02 16 6 0.09 -0.01 -0.02 -0.05 0.01 0.04 -0.01 -0.03 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.08 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.01 -0.02 0.03 0.04 -0.00 0.05 -0.01 19 6 -0.10 -0.09 0.11 0.03 -0.01 -0.04 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.01 -0.04 0.02 -0.03 -0.04 -0.02 22 6 -0.05 -0.01 0.04 0.00 -0.05 -0.00 -0.02 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.01 0.02 -0.03 24 6 0.02 -0.00 0.10 0.02 0.06 -0.01 0.02 0.07 -0.02 25 6 0.07 0.03 0.07 0.00 0.07 0.01 0.01 0.07 -0.01 26 6 -0.03 0.01 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.03 27 6 -0.03 0.07 -0.09 0.05 0.11 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.08 -0.09 0.12 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.04 -0.06 0.09 0.10 0.05 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.00 -0.05 -0.02 0.03 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.16 -0.04 -0.09 0.05 33 1 0.21 -0.16 -0.16 0.05 -0.12 -0.13 -0.20 0.16 0.29 34 1 0.11 0.05 -0.07 -0.08 -0.04 0.01 -0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.00 0.01 0.11 0.09 0.09 0.39 0.10 37 1 -0.01 0.03 -0.01 -0.03 -0.09 0.03 -0.05 -0.10 -0.02 38 1 -0.10 -0.03 0.03 -0.00 -0.10 -0.01 -0.03 -0.09 -0.04 39 1 0.03 -0.01 0.13 0.03 0.11 -0.02 0.03 0.12 -0.02 40 1 0.11 0.05 0.08 0.00 0.12 0.01 0.02 0.11 -0.01 41 1 0.01 0.11 -0.12 0.08 0.17 0.11 0.00 -0.06 -0.05 42 1 -0.19 0.04 -0.07 0.15 0.17 0.08 0.03 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.03 -0.11 -0.06 0.03 0.03 0.02 44 1 0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.06 -0.04 0.03 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.04 0.05 0.03 -0.12 0.04 47 1 0.17 -0.12 0.00 -0.11 -0.00 0.06 0.03 -0.12 -0.05 48 1 0.15 -0.12 -0.01 -0.10 -0.03 0.05 0.09 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.5080 66.8362 78.0409 Red. masses -- 8.7245 5.7753 5.9635 Frc consts -- 0.0182 0.0152 0.0214 IR Inten -- 2.5738 0.3843 0.6211 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.03 0.02 0.06 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.01 -0.07 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.05 0.17 0.08 -0.11 0.09 0.06 -0.06 -0.04 -0.02 7 7 0.03 -0.05 -0.15 -0.06 -0.10 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.02 0.00 0.04 -0.04 -0.05 9 7 0.14 0.33 0.10 -0.03 -0.12 -0.06 -0.09 0.01 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.16 -0.15 -0.03 0.03 0.01 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.03 -0.11 -0.01 -0.24 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.05 0.02 0.08 0.03 0.10 -0.06 -0.03 21 6 -0.09 -0.20 -0.05 0.03 0.06 0.03 0.06 -0.04 -0.04 22 6 -0.07 -0.12 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 23 6 -0.03 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.01 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 -0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.08 32 1 -0.08 0.23 0.06 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.24 -0.27 0.01 -0.27 -0.24 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.11 -0.22 -0.05 0.03 0.05 0.03 0.05 -0.02 -0.07 38 1 -0.06 -0.09 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.00 39 1 -0.05 -0.12 -0.00 0.03 0.08 -0.00 0.10 -0.06 0.10 40 1 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 0.00 -0.01 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.06 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 -0.00 0.06 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.03 -0.04 0.04 -0.10 45 1 0.07 -0.01 0.02 0.01 -0.09 0.00 -0.10 0.04 -0.07 46 1 0.05 -0.01 0.00 0.02 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.01 -0.01 0.02 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.07 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.4221 107.7515 142.6226 Red. masses -- 5.2211 5.8463 6.0572 Frc consts -- 0.0241 0.0400 0.0726 IR Inten -- 0.0391 0.2293 5.3650 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.08 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.08 0.03 0.06 0.09 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.02 0.03 0.12 0.12 0.04 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.01 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.03 0.04 0.08 0.00 -0.05 -0.02 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.07 -0.00 0.06 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.03 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.02 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.03 -0.03 -0.06 -0.06 30 6 -0.02 -0.03 0.01 0.07 0.13 -0.04 -0.02 -0.04 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.26 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7409 156.9146 169.4744 Red. masses -- 8.4615 7.7944 7.2094 Frc consts -- 0.1103 0.1131 0.1220 IR Inten -- 9.6262 2.3603 2.1424 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.03 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.03 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.05 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.14 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.05 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 -0.11 -0.24 -0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 0.04 0.06 0.03 -0.01 -0.02 0.02 20 6 0.04 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.05 0.10 0.19 0.06 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.01 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.01 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.00 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.05 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 0.06 0.10 0.02 37 1 0.05 0.01 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.10 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.00 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.15 -0.31 -0.14 -0.03 -0.10 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.08 -0.14 0.24 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.11 -0.11 0.07 0.19 -0.14 -0.09 48 1 0.11 -0.18 0.07 0.22 -0.21 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 184.8797 204.3010 217.8698 Red. masses -- 4.9395 2.7899 1.5380 Frc consts -- 0.0995 0.0686 0.0430 IR Inten -- 1.3874 6.4730 0.5377 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.19 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.01 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.09 0.14 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.10 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.04 18 6 -0.03 -0.05 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 0.00 -0.05 0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.16 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.12 0.06 0.01 0.12 0.05 37 1 -0.00 -0.04 0.01 0.05 -0.08 0.17 0.03 -0.01 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 0.00 -0.01 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.9558 251.3797 273.0751 Red. masses -- 5.4240 6.1135 7.5765 Frc consts -- 0.1632 0.2276 0.3329 IR Inten -- 3.4828 0.2442 0.9948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.02 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.15 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.13 -0.02 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 -0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.01 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.13 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.03 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 0.00 0.03 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.12 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.06 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.09 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.16 37 1 0.00 0.11 -0.13 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.01 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.27 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.29 0.06 0.11 -0.14 0.15 0.16 0.00 -0.22 48 1 -0.09 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9365 284.2377 290.5734 Red. masses -- 5.5470 7.0577 4.5622 Frc consts -- 0.2598 0.3360 0.2270 IR Inten -- 0.2787 1.4692 5.0649 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 0.00 -0.11 -0.00 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.02 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 0.04 0.10 0.07 -0.08 -0.20 -0.16 -0.02 0.14 0.19 5 7 0.05 -0.16 -0.06 -0.09 0.23 0.07 0.07 -0.06 0.03 6 7 0.04 -0.09 -0.03 -0.07 0.13 0.04 0.10 0.00 0.02 7 7 -0.11 -0.00 0.02 0.15 -0.00 -0.03 -0.02 0.02 -0.01 8 7 0.05 0.16 0.06 0.04 0.03 0.01 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.02 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 -0.04 -0.13 -0.03 0.04 0.19 0.04 0.00 -0.06 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.02 0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.03 -0.09 0.03 -0.17 -0.17 0.13 16 6 0.00 0.04 0.03 0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.11 0.21 0.09 0.03 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.02 0.16 0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -0.14 -0.04 0.00 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.18 0.02 0.05 0.17 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.07 -0.14 -0.04 0.01 -0.06 0.00 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.18 -0.07 0.04 0.12 -0.03 33 1 -0.05 -0.20 -0.04 0.08 0.28 0.05 -0.03 -0.10 0.04 34 1 0.05 0.13 0.09 -0.03 -0.13 -0.11 -0.11 0.07 0.13 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.04 0.08 0.15 0.29 0.13 0.03 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.14 -0.23 -0.07 -0.02 -0.09 -0.04 38 1 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.09 -0.23 -0.06 -0.11 -0.21 -0.06 0.04 -0.10 0.00 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.09 0.02 0.05 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 0.03 0.16 -0.38 0.01 -0.12 0.13 -0.12 -0.15 0.42 48 1 0.31 0.28 -0.08 -0.11 -0.14 0.02 -0.40 -0.34 0.08 25 26 27 A A A Frequencies -- 315.3197 338.8852 377.0944 Red. masses -- 7.4176 8.5941 4.1393 Frc consts -- 0.4345 0.5815 0.3468 IR Inten -- 6.0549 5.8438 5.3078 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.05 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 0.00 0.04 -0.04 0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.01 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.03 -0.03 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.05 -0.02 0.05 -0.12 0.02 0.06 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.02 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.06 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.16 28 29 30 A A A Frequencies -- 387.4762 393.6528 403.2305 Red. masses -- 4.3039 2.7722 6.4993 Frc consts -- 0.3807 0.2531 0.6226 IR Inten -- 4.0938 4.0439 11.2102 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.10 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.01 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.12 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.10 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.05 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.05 -0.03 38 1 -0.00 0.04 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.04 0.04 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.32 42 1 0.12 0.29 0.08 0.17 0.19 0.10 -0.15 0.20 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.57 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.10 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.4103 439.4498 463.6719 Red. masses -- 2.9235 5.5784 12.9549 Frc consts -- 0.2859 0.6347 1.6410 IR Inten -- 0.1785 2.9587 1.5261 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.01 0.00 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.09 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.11 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.12 -0.02 0.17 -0.01 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.04 -0.01 20 6 0.00 0.00 -0.00 0.07 -0.13 -0.12 -0.02 -0.05 -0.01 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.08 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.04 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.08 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.18 0.08 -0.21 -0.07 0.08 35 1 0.00 -0.01 -0.01 -0.04 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.25 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.02 0.03 0.01 41 1 0.00 0.01 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.02 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.5218 481.8734 535.8676 Red. masses -- 5.3195 3.2703 6.9565 Frc consts -- 0.6939 0.4474 1.1769 IR Inten -- 0.4024 6.8838 8.9343 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.03 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.03 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.27 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.03 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.00 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.02 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.04 0.01 -0.01 -0.02 -0.08 -0.06 0.23 0.25 0.11 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.40 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.21 39 1 -0.16 -0.46 -0.05 0.00 -0.04 0.01 -0.20 0.13 -0.19 40 1 0.00 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.08 0.02 -0.27 -0.47 -0.17 0.06 0.04 -0.14 42 1 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.02 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.03 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.03 -0.04 -0.08 -0.05 0.02 0.03 0.02 47 1 0.01 0.03 -0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.08 0.05 -0.07 -0.06 -0.02 0.03 0.04 0.02 37 38 39 A A A Frequencies -- 540.3867 568.7247 570.9584 Red. masses -- 4.8848 4.1726 3.6482 Frc consts -- 0.8404 0.7952 0.7007 IR Inten -- 20.9630 8.7487 26.3889 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.01 -0.00 -0.02 0.02 2 9 0.00 0.05 -0.11 -0.02 0.02 -0.06 0.01 0.01 0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 0.02 0.03 -0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 -0.01 -0.05 -0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 7 0.01 -0.02 -0.02 -0.00 0.03 0.04 0.00 -0.04 -0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 -0.01 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.07 -0.03 -0.03 -0.06 -0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 11 6 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.03 -0.03 12 6 -0.06 0.08 0.10 0.04 -0.10 -0.11 -0.03 0.09 0.09 13 6 -0.06 0.02 0.08 -0.02 -0.01 -0.14 0.04 0.07 0.05 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.07 0.09 0.00 -0.06 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.05 16 6 -0.04 -0.06 -0.01 0.02 0.10 0.01 0.03 0.07 -0.01 17 6 0.03 -0.01 -0.05 -0.02 0.05 0.06 0.00 0.03 0.03 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 -0.03 -0.05 -0.00 19 6 -0.06 0.01 -0.08 0.07 0.21 0.05 0.09 0.18 0.02 20 6 0.05 -0.04 0.05 -0.03 -0.08 -0.01 -0.04 -0.08 -0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 0.03 0.04 0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 -0.02 -0.03 0.00 23 6 -0.02 0.02 -0.01 -0.06 -0.13 -0.03 -0.06 -0.13 -0.02 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 -0.02 -0.03 -0.00 25 6 0.05 -0.05 0.03 0.04 0.06 0.01 0.03 0.05 0.01 26 6 0.08 -0.07 0.11 0.04 -0.08 -0.06 0.05 0.11 0.04 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 0.04 0.01 28 6 -0.04 0.02 -0.13 0.04 0.10 0.03 -0.10 -0.18 -0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 0.04 0.05 0.00 30 6 0.03 -0.08 0.20 -0.03 -0.00 0.09 -0.00 -0.02 -0.02 31 6 0.07 -0.14 0.14 0.06 0.04 0.07 -0.07 -0.11 -0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 -0.03 0.01 0.03 33 1 0.03 -0.03 -0.04 -0.03 0.05 0.07 0.02 -0.06 -0.06 34 1 0.26 0.26 0.05 -0.00 0.30 0.16 -0.09 -0.21 -0.13 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.07 0.08 -0.02 -0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 0.00 0.06 0.04 37 1 0.01 -0.03 0.05 0.14 0.26 0.06 0.13 0.25 0.04 38 1 0.09 -0.03 0.09 0.09 0.12 0.03 0.07 0.15 0.03 39 1 0.08 -0.03 0.08 0.08 0.12 0.03 0.06 0.14 0.03 40 1 0.03 -0.03 0.02 0.13 0.26 0.05 0.13 0.25 0.05 41 1 0.15 0.08 -0.25 0.03 -0.14 -0.10 0.09 0.20 0.08 42 1 -0.27 0.26 -0.01 -0.23 -0.16 -0.00 0.23 0.37 0.11 43 1 -0.05 -0.02 0.42 -0.14 -0.13 0.11 0.12 0.20 0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 0.01 0.10 -0.02 45 1 -0.06 0.15 0.12 0.17 -0.30 -0.15 -0.08 0.18 0.11 46 1 0.03 0.05 0.06 0.04 0.08 0.07 -0.07 -0.15 -0.11 47 1 0.02 -0.07 -0.05 0.03 -0.04 -0.04 -0.06 0.05 0.07 48 1 0.04 -0.01 0.00 0.05 -0.04 -0.03 -0.10 -0.10 -0.06 40 41 42 A A A Frequencies -- 576.0924 582.3842 604.4890 Red. masses -- 6.0346 4.8376 1.3548 Frc consts -- 1.1800 0.9667 0.2917 IR Inten -- 1.0342 4.6785 169.0136 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.03 13 6 -0.03 -0.06 0.07 -0.03 -0.07 0.10 0.03 0.00 -0.01 14 6 -0.03 -0.06 0.12 -0.03 -0.06 0.12 -0.01 0.02 -0.02 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.10 0.02 -0.02 -0.09 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.00 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.02 -0.00 19 6 0.34 0.04 -0.31 -0.08 0.16 0.22 -0.00 0.01 0.00 20 6 0.01 -0.07 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.03 0.05 -0.00 -0.01 0.00 22 6 -0.10 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.07 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.07 -0.02 -0.08 0.01 0.00 0.00 25 6 0.03 0.03 -0.06 -0.04 0.03 0.08 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.02 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.01 0.00 0.01 28 6 0.05 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.05 -0.01 -0.02 0.02 -0.02 32 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.03 0.04 0.11 -0.09 -0.03 0.30 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.14 -0.08 -0.00 -0.06 -0.02 37 1 0.09 0.23 -0.16 0.08 0.23 0.20 0.01 0.02 0.01 38 1 -0.16 0.23 0.15 0.25 0.18 -0.06 0.02 0.03 0.01 39 1 -0.05 0.14 0.25 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.11 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.13 0.10 0.08 0.04 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.06 45 1 -0.07 0.09 0.04 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.03 0.03 0.04 -0.01 0.01 0.05 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 625.1396 636.6933 648.7766 Red. masses -- 3.2351 5.1069 4.2140 Frc consts -- 0.7449 1.2197 1.0450 IR Inten -- 10.9550 5.8377 8.5828 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.06 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.02 0.03 0.04 -0.04 0.05 0.09 -0.02 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.11 0.06 0.08 -0.03 14 6 0.09 -0.06 0.02 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.05 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.14 0.20 0.09 -0.14 0.13 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.04 0.03 -0.04 -0.01 22 6 -0.03 -0.01 -0.05 0.03 -0.04 0.05 0.02 0.00 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.02 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.00 -0.12 0.02 0.01 0.04 -0.08 -0.02 28 6 0.02 0.05 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.00 -0.02 -0.02 0.06 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.11 -0.13 0.20 -0.34 -0.33 34 1 0.19 0.48 0.33 0.32 0.24 0.19 -0.10 0.07 0.05 35 1 0.06 -0.11 -0.00 -0.00 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.34 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.08 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.02 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.05 -0.09 -0.05 -0.01 -0.23 -0.17 -0.20 -0.30 -0.05 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.11 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.03 0.05 -0.17 0.22 0.13 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.04 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.09 -0.03 -0.05 0.18 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4977 665.9832 689.6030 Red. masses -- 6.7352 3.8370 3.6170 Frc consts -- 1.7312 1.0027 1.0134 IR Inten -- 6.2352 33.0595 39.0571 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.07 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.04 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.14 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.16 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 0.00 -0.06 -0.12 -0.03 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.03 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.16 -0.21 -0.21 0.31 -0.32 -0.36 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.02 36 1 -0.11 -0.01 -0.02 0.08 0.10 0.02 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.02 -0.00 39 1 0.24 -0.12 0.01 -0.08 -0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.13 -0.19 -0.08 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.14 -0.17 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.03 -0.01 0.05 -0.14 -0.18 0.01 -0.03 -0.03 48 1 0.03 -0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.3156 709.0763 736.4982 Red. masses -- 5.8427 5.7084 3.2072 Frc consts -- 1.6835 1.6910 1.0250 IR Inten -- 16.1715 38.5807 3.1898 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.02 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.02 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.02 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.01 0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 0.00 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.02 -0.07 -0.03 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.10 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.02 -0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.03 -0.02 0.02 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.05 -0.02 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 0.00 -0.03 0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.02 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.04 0.07 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.03 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.01 0.05 0.00 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.04 -0.07 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.02 0.04 -0.00 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.02 -0.04 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.13 0.20 0.06 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.01 -0.06 -0.03 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.10 0.03 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.02 -0.09 -0.05 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.06 0.03 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.10 -0.18 -0.05 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 0.01 -0.00 0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.03 0.01 -0.01 34 1 0.02 0.20 0.11 -0.25 -0.17 -0.16 -0.02 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.11 0.01 0.07 36 1 -0.12 -0.32 -0.11 0.01 0.02 0.02 0.14 0.44 0.16 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.08 -0.12 -0.04 38 1 0.12 0.30 0.03 -0.11 -0.20 -0.04 0.02 0.09 0.01 39 1 0.16 0.28 0.07 -0.11 -0.21 -0.05 0.05 0.10 0.01 40 1 0.02 0.01 0.01 0.00 0.03 -0.01 -0.06 -0.10 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.19 -0.39 -0.16 42 1 0.10 0.05 -0.10 0.09 0.01 -0.13 0.02 -0.03 -0.03 43 1 0.15 -0.19 0.04 0.23 -0.19 0.07 0.24 0.34 0.11 44 1 -0.04 -0.08 0.02 -0.01 -0.06 0.04 -0.01 -0.09 -0.10 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.07 -0.04 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.05 0.12 0.10 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.04 -0.12 -0.08 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.07 -0.02 -0.01 52 53 54 A A A Frequencies -- 737.4128 754.7828 764.0972 Red. masses -- 2.1989 4.8887 6.1195 Frc consts -- 0.7045 1.6409 2.1051 IR Inten -- 23.2565 42.9416 56.4034 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 0.00 -0.01 -0.00 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 0.00 0.00 -0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.01 0.00 -0.00 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.00 -0.01 0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 -0.01 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.01 0.06 0.02 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.00 -0.01 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.04 0.00 0.28 0.20 -0.01 0.27 0.00 -0.15 13 6 0.00 0.01 0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.04 0.01 -0.00 -0.20 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.02 -0.05 -0.03 -0.01 0.03 0.08 -0.01 0.00 0.02 17 6 -0.03 -0.08 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.05 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 0.05 0.12 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.02 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 0.03 0.06 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 -0.06 -0.13 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 0.03 0.06 0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.05 -0.09 -0.03 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.02 0.01 0.12 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 29 6 0.02 0.03 0.01 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.01 -0.02 -0.00 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.04 0.07 0.03 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.02 -0.02 -0.00 -0.12 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.04 0.01 -0.01 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.20 0.73 0.26 0.03 -0.04 -0.00 0.01 -0.01 0.00 37 1 -0.10 -0.23 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.06 0.12 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 39 1 0.07 0.15 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.08 -0.19 -0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.09 0.16 0.06 0.22 0.00 -0.11 -0.46 0.03 0.25 42 1 -0.00 0.01 0.00 0.09 -0.06 -0.07 -0.17 0.09 0.13 43 1 -0.08 -0.15 -0.04 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.05 0.05 0.27 0.22 0.08 0.24 -0.03 -0.13 45 1 0.06 0.00 -0.00 0.32 0.16 -0.01 0.20 -0.03 -0.17 46 1 -0.02 -0.03 -0.00 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.01 0.06 0.07 0.04 -0.31 -0.28 -0.00 -0.08 -0.06 48 1 -0.03 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 773.1984 778.6943 785.8423 Red. masses -- 2.1533 4.8698 3.6225 Frc consts -- 0.7585 1.7398 1.3180 IR Inten -- 57.4903 7.6404 14.1861 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.03 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.02 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 14 6 -0.01 -0.00 0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.14 0.03 -0.09 0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.09 -0.04 -0.08 0.12 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.05 -0.02 -0.05 22 6 0.00 -0.07 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.04 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.76 0.26 -0.13 -0.33 -0.16 -0.12 -0.18 -0.05 37 1 0.19 0.22 0.07 0.19 -0.28 0.08 0.03 -0.11 -0.03 38 1 -0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.02 0.03 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.09 -0.25 0.22 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.01 0.00 -0.00 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1173 846.5750 850.7364 Red. masses -- 1.5258 1.5892 2.7527 Frc consts -- 0.6224 0.6711 1.1738 IR Inten -- 61.0476 18.8488 20.6530 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.04 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.02 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.14 -0.05 0.14 0.28 -0.19 0.28 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.34 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.19 -0.28 -0.16 39 1 0.01 -0.01 0.00 -0.18 -0.26 -0.07 0.08 0.44 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.02 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.00 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 865.7899 866.9407 874.7088 Red. masses -- 1.7695 1.7917 2.7912 Frc consts -- 0.7815 0.7934 1.2583 IR Inten -- 35.5726 60.0909 17.8119 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.03 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.03 4 8 0.05 -0.04 0.02 0.01 -0.01 0.00 -0.09 0.09 -0.03 5 7 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 7 7 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.02 0.02 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.11 -0.10 0.02 -0.03 -0.02 0.06 -0.08 -0.11 12 6 -0.06 0.06 0.01 -0.01 0.01 -0.00 0.11 -0.12 -0.02 13 6 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.04 0.12 14 6 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.04 -0.03 15 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.03 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 -0.00 0.00 -0.03 -0.02 0.05 -0.03 0.00 -0.02 0.04 18 6 0.01 0.02 0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.01 -0.03 -0.01 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.01 0.01 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.01 -0.02 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.05 -0.00 0.01 -0.01 0.01 -0.04 0.10 27 6 -0.03 0.03 -0.04 -0.00 0.01 -0.01 0.04 -0.06 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 29 6 0.01 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.04 -0.10 30 6 0.03 -0.02 0.03 0.00 -0.00 0.01 -0.05 0.05 -0.06 31 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.02 0.01 -0.09 0.10 0.13 33 1 -0.37 0.56 0.57 -0.09 0.14 0.14 -0.30 0.48 0.44 34 1 -0.05 0.02 0.04 -0.01 -0.01 0.00 0.08 -0.03 -0.07 35 1 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.05 0.06 -0.05 36 1 -0.00 0.03 -0.02 -0.09 -0.04 -0.08 0.02 -0.03 0.05 37 1 -0.03 -0.05 -0.01 0.12 0.27 0.05 -0.00 -0.01 -0.00 38 1 -0.03 -0.06 -0.01 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.07 -0.14 -0.03 0.29 0.53 0.11 -0.01 -0.00 -0.00 40 1 -0.06 -0.12 -0.02 0.24 0.47 0.07 -0.00 -0.01 0.00 41 1 -0.06 0.02 -0.00 -0.01 -0.00 -0.00 0.10 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.06 0.01 -0.10 43 1 0.05 -0.03 -0.01 0.01 -0.01 -0.00 -0.11 0.06 0.04 44 1 -0.10 0.08 0.17 -0.02 0.01 0.03 0.15 -0.19 -0.32 45 1 0.08 -0.07 -0.02 0.02 -0.01 -0.01 -0.12 0.10 0.02 46 1 0.02 0.03 -0.02 0.01 0.01 -0.00 -0.03 -0.05 0.03 47 1 0.00 -0.05 -0.07 0.00 -0.01 -0.02 -0.01 0.08 0.11 48 1 0.02 0.08 0.04 0.01 0.02 0.01 -0.04 -0.14 -0.07 64 65 66 A A A Frequencies -- 893.9781 909.0537 921.9509 Red. masses -- 1.4113 1.5593 5.0574 Frc consts -- 0.6645 0.7592 2.5327 IR Inten -- 10.8575 37.3059 6.4335 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.01 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.09 -0.12 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.19 0.04 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.04 44 1 -0.00 0.02 0.01 0.02 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.04 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 933.3127 958.7667 972.4002 Red. masses -- 2.8829 1.3796 6.0418 Frc consts -- 1.4796 0.7472 3.3659 IR Inten -- 38.5041 3.4040 18.8081 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.07 -0.05 16 6 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.14 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.08 0.14 36 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.14 0.03 42 1 -0.10 -0.12 0.13 -0.31 -0.56 -0.20 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.01 0.03 0.06 45 1 -0.39 0.30 0.22 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.09 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9380 982.9751 997.7599 Red. masses -- 3.5867 1.3286 1.3630 Frc consts -- 2.0128 0.7564 0.7995 IR Inten -- 5.1693 0.0123 0.2576 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.15 0.16 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 -0.00 0.05 -0.04 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.03 -0.05 -0.01 0.04 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.06 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.10 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.08 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.11 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 35 1 0.13 0.31 0.33 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 37 1 0.01 0.02 0.04 -0.24 -0.50 -0.08 -0.16 -0.33 -0.06 38 1 0.00 -0.05 0.04 0.26 0.54 0.10 0.16 0.34 0.06 39 1 0.03 -0.05 -0.00 0.17 0.34 0.07 -0.24 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.16 -0.34 -0.07 0.25 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.17 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.7438 1016.8863 1030.6042 Red. masses -- 2.7461 2.1962 3.0582 Frc consts -- 1.6333 1.3380 1.9138 IR Inten -- 33.6298 8.4396 13.8524 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.09 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.02 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.06 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.05 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.14 -0.04 -0.14 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.02 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.08 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.26 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.18 0.13 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.10 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.01 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.05 -0.02 -0.03 46 1 -0.07 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.20 -0.01 -0.09 0.41 0.30 0.00 0.10 0.14 48 1 -0.13 0.25 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.5018 1056.3562 1073.5099 Red. masses -- 3.3173 2.6595 2.6316 Frc consts -- 2.0877 1.7485 1.7869 IR Inten -- 69.6770 41.2744 97.8887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.01 -0.01 0.00 5 7 0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.10 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.01 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 -0.00 11 6 -0.01 0.13 -0.14 0.01 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.14 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.02 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.06 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.04 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.02 0.00 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.11 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.02 -0.06 0.19 38 1 -0.18 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.01 0.04 -0.19 -0.05 0.04 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.06 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.08 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.06 -0.21 -0.19 -0.17 -0.09 0.12 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.06 0.05 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.02 -0.14 -0.25 0.03 -0.06 0.00 48 1 0.08 0.29 0.15 0.06 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.5938 1111.2878 1123.0329 Red. masses -- 3.2397 2.1351 1.9294 Frc consts -- 2.2953 1.5536 1.4337 IR Inten -- 61.0811 13.0616 3.2084 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 0.05 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.17 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.04 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.03 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.02 -0.11 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.09 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.06 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.42 -0.24 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.16 44 1 -0.05 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.02 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.30 -0.01 -0.25 -0.34 0.00 0.10 0.17 47 1 0.07 0.16 0.31 -0.09 0.05 -0.17 0.05 -0.03 0.10 48 1 -0.05 -0.37 -0.17 -0.08 0.27 0.13 0.04 -0.18 -0.10 82 83 84 A A A Frequencies -- 1141.1724 1143.1573 1162.1573 Red. masses -- 1.4192 1.5394 2.0397 Frc consts -- 1.0890 1.1852 1.6231 IR Inten -- 33.6515 109.4324 49.5013 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.08 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.01 0.01 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.02 0.03 0.02 14 6 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.01 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.02 -0.09 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.02 -0.01 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.50 0.51 33 1 -0.01 -0.03 0.02 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.06 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.33 0.04 -0.02 0.05 0.00 -0.00 0.01 38 1 0.38 -0.21 0.14 -0.08 0.05 -0.04 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.03 0.09 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.12 0.06 -0.03 0.01 -0.00 -0.00 41 1 -0.07 0.00 0.11 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.03 -0.01 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.06 0.00 0.09 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.04 0.04 0.02 0.14 0.14 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.02 -0.02 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.02 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.3587 1182.5103 1199.1236 Red. masses -- 2.7415 2.3554 1.4451 Frc consts -- 2.2086 1.9405 1.2243 IR Inten -- 33.1001 201.6745 24.8438 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.10 0.04 -0.02 -0.05 -0.00 0.00 0.00 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.09 0.01 -0.09 0.03 0.00 -0.03 -0.01 -0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.01 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.01 0.01 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.05 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.02 -0.01 0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.07 0.02 0.04 0.19 -0.08 -0.08 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.17 -0.17 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.12 0.05 -0.01 -0.03 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.05 0.00 0.14 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.08 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.56 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.15 0.49 40 1 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.28 0.13 0.01 41 1 0.12 0.01 -0.15 -0.36 0.05 0.49 0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.22 0.06 0.03 -0.19 -0.00 -0.00 0.00 44 1 -0.11 -0.11 -0.04 0.06 0.13 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.10 -0.21 -0.06 -0.01 -0.01 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.06 -0.06 -0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.4344 1220.5516 1232.5481 Red. masses -- 2.2510 2.1467 2.0537 Frc consts -- 1.9495 1.8842 1.8382 IR Inten -- 46.5851 2.6218 1.5360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.09 0.05 -0.10 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.05 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.05 -0.03 0.04 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.08 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.03 0.05 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.02 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 -0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.51 -0.25 0.25 -0.48 0.23 -0.24 37 1 -0.02 0.02 -0.04 0.14 -0.11 0.22 0.22 -0.18 0.49 38 1 0.09 -0.05 0.03 -0.23 0.13 -0.10 0.03 -0.03 0.02 39 1 0.05 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.08 0.18 40 1 -0.09 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.06 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.26 -0.01 -0.07 -0.05 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.6024 1254.6269 1263.3073 Red. masses -- 1.7033 5.2553 1.5456 Frc consts -- 1.5346 4.8739 1.4533 IR Inten -- 29.0216 7.3881 50.9547 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.07 -0.02 -0.06 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.10 0.03 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.02 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.07 0.03 -0.08 0.03 0.02 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.04 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.05 0.03 -0.13 0.04 -0.02 -0.00 14 6 -0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.02 -0.07 0.25 -0.10 0.04 0.05 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.01 -0.02 0.02 28 6 -0.01 0.00 0.00 0.26 -0.09 -0.16 0.11 -0.07 0.00 29 6 -0.00 -0.00 0.00 0.05 0.01 -0.10 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.17 0.11 -0.06 0.00 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.14 -0.00 0.23 -0.01 0.03 -0.07 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.03 -0.01 34 1 -0.02 0.01 0.00 -0.39 0.16 -0.00 -0.12 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.13 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.06 -0.03 0.21 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.06 0.01 -0.13 -0.37 0.20 0.00 43 1 -0.00 -0.00 0.01 0.07 0.13 -0.50 -0.31 0.00 0.52 44 1 0.02 -0.01 -0.01 0.03 -0.07 -0.11 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.08 0.01 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.04 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1011 1307.3604 1321.7443 Red. masses -- 4.6848 3.0566 1.6404 Frc consts -- 4.6583 3.0780 1.6885 IR Inten -- 24.4576 52.0882 4.5491 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.03 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.16 -0.09 -0.01 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.23 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.01 -0.00 -0.08 -0.08 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.02 -0.00 -0.03 21 6 -0.00 0.03 -0.15 -0.00 -0.00 0.00 0.00 -0.01 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.03 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.11 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.04 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.04 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.15 -0.01 -0.04 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.69 0.24 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.08 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.05 40 1 0.52 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.18 0.06 0.12 0.18 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.01 0.00 -0.03 0.13 -0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.0878 1329.8386 1339.4613 Red. masses -- 2.6518 4.5176 2.5781 Frc consts -- 2.7475 4.7071 2.7253 IR Inten -- 10.1676 2.4120 5.0621 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.02 0.13 0.01 0.07 0.15 0.04 0.06 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.12 -0.03 -0.05 -0.14 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.06 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.03 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.09 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.11 -0.03 0.06 -0.05 0.02 27 6 -0.00 0.00 0.00 0.10 0.00 -0.17 -0.03 -0.01 0.07 28 6 -0.00 0.00 -0.00 0.06 -0.09 0.16 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.16 0.09 -0.01 0.06 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.15 -0.04 -0.00 0.07 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.18 -0.03 0.04 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.16 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.29 0.13 0.00 35 1 0.12 0.25 0.19 -0.19 -0.32 -0.20 0.15 0.31 0.26 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.01 -0.01 0.00 37 1 0.12 -0.12 0.35 0.04 -0.04 0.12 0.01 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.04 0.04 -0.13 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.04 0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.01 -0.00 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.09 0.04 -0.32 -0.38 -0.11 -0.32 -0.40 -0.10 45 1 -0.04 -0.01 -0.01 0.22 0.14 0.05 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.05 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.07 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.02 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.5216 1376.5159 1381.8574 Red. masses -- 1.9439 1.5079 1.4095 Frc consts -- 2.0827 1.6834 1.5858 IR Inten -- 3.1506 23.8569 14.4539 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.03 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.03 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.01 -0.01 0.05 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.08 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 0.00 0.68 -0.27 -0.21 0.39 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.14 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.25 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.15 -0.29 -0.23 0.22 0.43 0.29 45 1 -0.01 -0.00 -0.00 -0.10 -0.38 -0.12 0.20 0.50 0.16 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.11 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4351 1406.4134 1427.9151 Red. masses -- 2.9703 1.2112 2.3551 Frc consts -- 3.3882 1.4115 2.8292 IR Inten -- 29.1243 8.2155 6.5858 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.06 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 0.12 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.13 -0.16 0.08 -0.00 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -0.00 -0.11 -0.07 0.01 0.00 -0.01 16 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.09 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.22 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.59 -0.27 -0.01 35 1 -0.04 -0.05 0.00 -0.05 -0.02 0.13 0.22 0.20 -0.17 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.08 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.02 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.33 0.21 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.05 0.06 -0.09 44 1 0.25 0.36 0.17 0.03 0.05 0.03 -0.03 -0.11 -0.14 45 1 -0.32 -0.16 -0.05 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.52 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.5954 1452.3686 1474.1607 Red. masses -- 3.0374 2.2359 1.9630 Frc consts -- 3.6985 2.7788 2.5133 IR Inten -- 28.3405 91.8361 115.9270 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.08 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.07 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.02 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.00 -0.11 0.01 -0.00 -0.01 0.01 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.02 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.03 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.01 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 0.00 0.58 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.10 0.06 -0.02 0.20 -0.12 0.04 0.11 -0.07 0.03 43 1 -0.01 0.02 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.02 44 1 -0.02 -0.03 -0.00 0.28 0.22 -0.39 -0.21 -0.20 0.23 45 1 -0.01 -0.01 -0.00 0.28 -0.20 0.03 0.02 0.49 0.11 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.14 47 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.08 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.16 0.04 0.01 109 110 111 A A A Frequencies -- 1486.3470 1487.3929 1490.4789 Red. masses -- 1.3733 1.1101 1.0768 Frc consts -- 1.7876 1.4470 1.4094 IR Inten -- 12.1566 4.0675 33.1422 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 5 7 -0.05 -0.07 0.06 -0.01 -0.01 0.00 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 0.03 -0.02 0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 26 6 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 0.11 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 -0.06 0.04 0.01 -0.06 0.02 -0.00 0.09 -0.04 0.00 35 1 -0.01 0.00 0.02 0.03 -0.02 -0.13 0.05 0.08 -0.04 36 1 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.01 -0.00 39 1 0.01 -0.00 0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.01 40 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 0.03 0.00 -0.05 0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 0.05 0.04 -0.10 -0.02 -0.03 0.02 45 1 0.70 -0.12 0.05 0.11 -0.05 0.00 -0.01 0.05 0.01 46 1 -0.07 -0.08 0.01 0.35 0.39 -0.15 0.13 0.07 -0.54 47 1 0.07 -0.08 0.10 -0.35 0.40 -0.40 -0.03 0.14 0.42 48 1 0.07 0.07 0.01 -0.20 -0.38 -0.08 0.66 -0.11 -0.03 112 113 114 A A A Frequencies -- 1497.9893 1505.3399 1530.5568 Red. masses -- 3.1222 2.9618 6.3321 Frc consts -- 4.1279 3.9544 8.7397 IR Inten -- 5.1566 287.4569 45.2450 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.18 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.09 0.08 -0.14 -0.00 0.00 0.01 0.28 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 -0.00 -0.00 -0.15 0.04 0.01 18 6 0.24 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.00 -0.08 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.01 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 -0.01 34 1 0.14 -0.07 0.00 0.06 -0.02 0.01 -0.08 0.05 -0.00 35 1 0.00 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.53 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.01 0.13 0.02 0.01 -0.04 45 1 -0.03 0.09 0.02 -0.15 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.17 -0.22 -0.03 -0.03 0.02 -0.07 -0.05 0.15 47 1 -0.15 0.19 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.0675 1552.0305 1590.8460 Red. masses -- 3.6185 3.4046 6.7221 Frc consts -- 5.0500 4.8319 10.0234 IR Inten -- 108.4291 25.2584 0.5360 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.04 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.44 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.27 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.17 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1621.7473 1642.0518 1659.6723 Red. masses -- 6.9748 5.6643 8.1596 Frc consts -- 10.8080 8.9985 13.2423 IR Inten -- 14.8730 168.1173 1.9425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.15 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.23 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.10 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.04 0.09 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.03 -0.09 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.05 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.00 -0.00 0.00 0.00 -0.13 0.01 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2315.0260 3045.3748 3092.2761 Red. masses -- 12.6811 1.0342 1.0841 Frc consts -- 40.0423 5.6510 6.1074 IR Inten -- 334.4451 29.3661 0.5944 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.73 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.10 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.13 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.01 0.02 -0.07 124 125 126 A A A Frequencies -- 3099.2680 3113.1418 3124.5476 Red. masses -- 1.0602 1.1023 1.1024 Frc consts -- 6.0000 6.2944 6.3413 IR Inten -- 14.1485 35.6899 25.2126 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.12 -0.04 0.09 -0.07 0.02 0.19 -0.15 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 0.40 -0.18 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.06 -0.21 0.64 0.00 0.00 -0.02 0.00 0.01 -0.03 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.61 -0.46 0.11 47 1 0.04 0.02 -0.01 0.63 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.02 -0.02 0.17 -0.58 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3152.0745 3191.3492 3195.3063 Red. masses -- 1.1073 1.0885 1.0903 Frc consts -- 6.4817 6.5318 6.5585 IR Inten -- 3.1666 6.2503 2.6111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.66 -0.27 -0.31 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.59 0.02 0.01 -0.09 39 1 0.00 -0.00 -0.00 0.09 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.34 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.53 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.69 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3201.8005 3205.5606 3213.5717 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5816 6.6322 6.6712 IR Inten -- 2.1025 6.8587 0.1000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.01 -0.07 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 0.05 -0.04 0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.52 0.22 0.24 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.76 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.01 -0.01 0.08 0.00 0.00 -0.00 41 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.06 -0.16 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.7326 3230.2329 3246.2597 Red. masses -- 1.0936 1.0911 1.0972 Frc consts -- 6.6588 6.7078 6.8121 IR Inten -- 1.4640 11.3706 3.6534 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.86 0.12 0.46 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.05 0.12 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.30 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.91 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.71 -0.55 0.42 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3259.2200 3259.3864 3557.5592 Red. masses -- 1.0953 1.1005 1.0678 Frc consts -- 6.8552 6.8886 7.9623 IR Inten -- 7.0442 1.6864 834.1189 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.14 -0.02 -0.07 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.60 -0.32 0.71 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.85 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7997.06747******************** X 0.07598 0.96948 -0.23310 Y -0.52030 0.23797 0.82016 Z 0.85060 0.05896 0.52250 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01083 0.00339 0.00311 Rotational constants (GHZ): 0.22568 0.07055 0.06484 Zero-point vibrational energy 933800.6 (Joules/Mol) 223.18370 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.99 32.53 36.49 47.39 49.02 (Kelvin) 68.79 85.62 96.16 112.28 127.22 155.03 205.20 214.00 225.77 243.84 266.00 293.94 313.47 325.10 361.68 392.89 405.64 408.95 418.07 453.67 487.58 542.55 557.49 566.38 580.16 586.17 632.27 667.12 676.98 693.31 770.99 777.50 818.27 821.48 828.87 837.92 869.72 899.44 916.06 933.44 950.31 958.20 992.18 1006.16 1020.20 1059.66 1060.97 1085.96 1099.37 1112.46 1120.37 1130.65 1197.23 1218.03 1224.02 1245.68 1247.33 1258.51 1286.24 1307.93 1326.48 1342.83 1379.45 1399.07 1404.16 1414.28 1435.55 1445.60 1463.07 1482.81 1486.98 1519.86 1544.54 1577.75 1598.90 1615.79 1641.89 1644.75 1672.09 1682.45 1701.37 1725.27 1744.42 1756.10 1773.36 1779.20 1805.13 1817.62 1869.12 1881.00 1901.70 1907.94 1913.34 1927.19 1940.22 1980.50 1988.18 2001.96 2023.52 2054.45 2068.38 2089.63 2120.99 2138.52 2140.03 2144.47 2155.27 2165.85 2202.13 2214.37 2233.03 2288.87 2333.33 2362.55 2387.90 3330.81 4381.62 4449.10 4459.16 4479.12 4495.53 4535.13 4591.64 4597.33 4606.68 4612.09 4623.61 4625.28 4647.58 4670.64 4689.29 4689.53 5118.53 Zero-point correction= 0.355666 (Hartree/Particle) Thermal correction to Energy= 0.382331 Thermal correction to Enthalpy= 0.383275 Thermal correction to Gibbs Free Energy= 0.295072 Sum of electronic and zero-point Energies= -1795.471392 Sum of electronic and thermal Energies= -1795.444727 Sum of electronic and thermal Enthalpies= -1795.443783 Sum of electronic and thermal Free Energies= -1795.531986 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.916 102.171 185.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.985 Vibrational 238.139 96.210 104.539 Vibration 1 0.593 1.987 7.460 Vibration 2 0.593 1.985 6.391 Vibration 3 0.593 1.985 6.162 Vibration 4 0.594 1.983 5.644 Vibration 5 0.594 1.983 5.577 Vibration 6 0.595 1.978 4.906 Vibration 7 0.597 1.974 4.473 Vibration 8 0.598 1.970 4.244 Vibration 9 0.599 1.964 3.940 Vibration 10 0.601 1.957 3.695 Vibration 11 0.606 1.943 3.309 Vibration 12 0.616 1.911 2.768 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.587 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.860 2.279 Vibration 17 0.640 1.834 2.094 Vibration 18 0.646 1.814 1.977 Vibration 19 0.650 1.801 1.911 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.687 1.691 1.471 Vibration 25 0.703 1.644 1.334 Vibration 26 0.719 1.598 1.217 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.799 1.384 0.828 Vibration 33 0.821 1.331 0.755 Vibration 34 0.828 1.315 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.933 1.083 0.493 Vibration 41 0.939 1.069 0.481 Vibration 42 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.188923-135 -135.723716 -312.515406 Total V=0 0.743153D+28 27.871078 64.175529 Vib (Bot) 0.194705-151 -151.710623 -349.326618 Vib (Bot) 1 0.157000D+02 1.195900 2.753663 Vib (Bot) 2 0.916115D+01 0.961950 2.214972 Vib (Bot) 3 0.816465D+01 0.911938 2.099814 Vib (Bot) 4 0.628480D+01 0.798292 1.838135 Vib (Bot) 5 0.607523D+01 0.783563 1.804220 Vib (Bot) 6 0.432455D+01 0.635941 1.464309 Vib (Bot) 7 0.347036D+01 0.540374 1.244258 Vib (Bot) 8 0.308708D+01 0.489549 1.127227 Vib (Bot) 9 0.263970D+01 0.421555 0.970667 Vib (Bot) 10 0.232590D+01 0.366591 0.844107 Vib (Bot) 11 0.190167D+01 0.279136 0.642735 Vib (Bot) 12 0.142467D+01 0.153715 0.353942 Vib (Bot) 13 0.136373D+01 0.134728 0.310222 Vib (Bot) 14 0.128959D+01 0.110451 0.254324 Vib (Bot) 15 0.118933D+01 0.075301 0.173386 Vib (Bot) 16 0.108453D+01 0.035243 0.081150 Vib (Bot) 17 0.974367D+00 -0.011277 -0.025967 Vib (Bot) 18 0.908705D+00 -0.041577 -0.095735 Vib (Bot) 19 0.873197D+00 -0.058888 -0.135594 Vib (Bot) 20 0.775892D+00 -0.110199 -0.253741 Vib (Bot) 21 0.706608D+00 -0.150822 -0.347280 Vib (Bot) 22 0.681234D+00 -0.166704 -0.383850 Vib (Bot) 23 0.674890D+00 -0.170767 -0.393206 Vib (Bot) 24 0.657917D+00 -0.181829 -0.418676 Vib (Bot) 25 0.597823D+00 -0.223428 -0.514461 Vib (Bot) 26 0.548314D+00 -0.260971 -0.600907 Vib (Bot) 27 0.480441D+00 -0.318360 -0.733050 Vib (Bot) 28 0.464169D+00 -0.333324 -0.767506 Vib (Bot) 29 0.454868D+00 -0.342114 -0.787747 Vib (Bot) 30 0.440973D+00 -0.355588 -0.818772 Vib (Bot) 31 0.435100D+00 -0.361411 -0.832180 Vib (Bot) 32 0.393552D+00 -0.404997 -0.932541 Vib (Bot) 33 0.365712D+00 -0.436861 -1.005910 Vib (Bot) 34 0.358325D+00 -0.445723 -1.026314 Vib (Bot) 35 0.346517D+00 -0.460275 -1.059823 Vib (Bot) 36 0.296814D+00 -0.527515 -1.214649 Vib (Bot) 37 0.293080D+00 -0.533013 -1.227309 Vib (Bot) 38 0.270955D+00 -0.567102 -1.305802 Vib (Bot) 39 0.269300D+00 -0.569763 -1.311927 Vib (Bot) 40 0.265544D+00 -0.575864 -1.325975 Vib (Bot) 41 0.261027D+00 -0.583315 -1.343132 Vib (Bot) 42 0.245877D+00 -0.609283 -1.402926 Vib (V=0) 0.765900D+12 11.884172 27.364317 Vib (V=0) 1 0.162080D+02 1.209729 2.785504 Vib (V=0) 2 0.967479D+01 0.985641 2.269523 Vib (V=0) 3 0.867995D+01 0.938517 2.161016 Vib (V=0) 4 0.680466D+01 0.832807 1.917608 Vib (V=0) 5 0.659577D+01 0.819266 1.886429 Vib (V=0) 6 0.485336D+01 0.686043 1.579672 Vib (V=0) 7 0.400619D+01 0.602732 1.387842 Vib (V=0) 8 0.362731D+01 0.559585 1.288492 Vib (V=0) 9 0.318664D+01 0.503333 1.158968 Vib (V=0) 10 0.287904D+01 0.459247 1.057455 Vib (V=0) 11 0.246631D+01 0.392047 0.902722 Vib (V=0) 12 0.200986D+01 0.303167 0.698067 Vib (V=0) 13 0.195250D+01 0.290591 0.669110 Vib (V=0) 14 0.188313D+01 0.274880 0.632934 Vib (V=0) 15 0.179015D+01 0.252890 0.582301 Vib (V=0) 16 0.169424D+01 0.228975 0.527235 Vib (V=0) 17 0.159517D+01 0.202806 0.466979 Vib (V=0) 18 0.153718D+01 0.186725 0.429950 Vib (V=0) 19 0.150622D+01 0.177888 0.409601 Vib (V=0) 20 0.142304D+01 0.153218 0.352798 Vib (V=0) 21 0.136562D+01 0.135329 0.311607 Vib (V=0) 22 0.134503D+01 0.128733 0.296418 Vib (V=0) 23 0.133993D+01 0.127081 0.292615 Vib (V=0) 24 0.132635D+01 0.122658 0.282431 Vib (V=0) 25 0.127935D+01 0.106991 0.246355 Vib (V=0) 26 0.124206D+01 0.094141 0.216769 Vib (V=0) 27 0.119341D+01 0.076791 0.176819 Vib (V=0) 28 0.118224D+01 0.072706 0.167412 Vib (V=0) 29 0.117595D+01 0.070388 0.162074 Vib (V=0) 30 0.116668D+01 0.066950 0.154159 Vib (V=0) 31 0.116281D+01 0.065507 0.150836 Vib (V=0) 32 0.113630D+01 0.055495 0.127781 Vib (V=0) 33 0.111947D+01 0.049013 0.112857 Vib (V=0) 34 0.111514D+01 0.047329 0.108980 Vib (V=0) 35 0.110834D+01 0.044672 0.102861 Vib (V=0) 36 0.108146D+01 0.034011 0.078314 Vib (V=0) 37 0.107957D+01 0.033249 0.076559 Vib (V=0) 38 0.106870D+01 0.028855 0.066441 Vib (V=0) 39 0.106791D+01 0.028535 0.065704 Vib (V=0) 40 0.106614D+01 0.027814 0.064044 Vib (V=0) 41 0.106403D+01 0.026956 0.062068 Vib (V=0) 42 0.105719D+01 0.024151 0.055610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270124D+08 7.431563 17.111806 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003489 0.000002348 0.000004145 2 9 -0.000000639 0.000000856 0.000002152 3 9 -0.000011358 0.000003100 0.000006163 4 8 -0.000000885 0.000000944 0.000004725 5 7 0.000006531 0.000006717 0.000004605 6 7 0.000006435 -0.000006794 -0.000004506 7 7 0.000001496 0.000000599 -0.000016243 8 7 -0.000002061 -0.000002293 0.000003134 9 7 0.000007571 -0.000007055 0.000005569 10 6 -0.000012174 -0.000006853 0.000015049 11 6 0.000013920 0.000009060 -0.000001513 12 6 -0.000006153 -0.000005840 -0.000000122 13 6 0.000017732 0.000007079 -0.000006817 14 6 -0.000022965 -0.000008537 0.000002053 15 6 0.000005559 0.000004023 -0.000000613 16 6 0.000008688 0.000006111 -0.000003379 17 6 -0.000002098 -0.000000301 -0.000003838 18 6 0.000003239 0.000004906 -0.000002250 19 6 -0.000009011 0.000003016 -0.000012936 20 6 -0.000002443 -0.000000731 0.000002549 21 6 -0.000001892 0.000001917 0.000000291 22 6 0.000003460 -0.000003872 0.000005350 23 6 -0.000002034 -0.000000882 0.000001508 24 6 0.000005991 -0.000004070 -0.000003628 25 6 0.000001841 -0.000002462 -0.000001861 26 6 -0.000011497 0.000005536 0.000002071 27 6 -0.000005833 0.000005525 -0.000002665 28 6 0.000021148 -0.000009164 -0.000006701 29 6 -0.000014020 0.000005269 0.000005283 30 6 0.000002813 0.000001592 -0.000006737 31 6 0.000006385 -0.000004731 0.000008194 32 1 0.000001565 -0.000001386 -0.000002725 33 1 -0.000001482 -0.000001904 0.000003623 34 1 0.000002365 -0.000004150 0.000003267 35 1 0.000000213 -0.000000717 0.000001927 36 1 0.000001651 0.000001057 0.000001267 37 1 0.000002108 -0.000001288 -0.000001187 38 1 0.000000273 -0.000000586 -0.000002000 39 1 -0.000001842 -0.000001836 -0.000001755 40 1 -0.000001564 -0.000000173 -0.000001279 41 1 -0.000000048 -0.000001675 -0.000002463 42 1 -0.000001634 0.000001641 -0.000001090 43 1 0.000000731 0.000001768 0.000000691 44 1 0.000001417 -0.000000494 0.000002147 45 1 0.000001847 0.000000862 -0.000001509 46 1 -0.000004046 -0.000000536 -0.000000898 47 1 -0.000002671 0.000002172 0.000000889 48 1 -0.000003143 0.000002227 0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022965 RMS 0.000005746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014167 RMS 0.000002741 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 --- 0.00176 0.00193 0.00214 0.00332 0.00450 Eigenvalues --- 0.00643 0.00830 0.00902 0.01448 0.01522 Eigenvalues --- 0.01547 0.01645 0.01736 0.01748 0.01804 Eigenvalues --- 0.01848 0.01983 0.02154 0.02273 0.02328 Eigenvalues --- 0.02349 0.02357 0.02375 0.02480 0.02592 Eigenvalues --- 0.02640 0.02763 0.02873 0.02937 0.03223 Eigenvalues --- 0.03587 0.03624 0.03805 0.04246 0.04303 Eigenvalues --- 0.04506 0.04547 0.04728 0.04896 0.05087 Eigenvalues --- 0.05260 0.05760 0.06096 0.06624 0.07231 Eigenvalues --- 0.07632 0.07773 0.08365 0.08481 0.09475 Eigenvalues --- 0.10307 0.10677 0.11049 0.11272 0.11508 Eigenvalues --- 0.11604 0.11820 0.11880 0.11933 0.12034 Eigenvalues --- 0.12718 0.13693 0.14667 0.15373 0.15850 Eigenvalues --- 0.16221 0.17300 0.17484 0.17672 0.17846 Eigenvalues --- 0.18018 0.18217 0.18534 0.19198 0.19299 Eigenvalues --- 0.19453 0.19498 0.19599 0.20741 0.21200 Eigenvalues --- 0.21806 0.22350 0.22582 0.23182 0.23404 Eigenvalues --- 0.25134 0.25794 0.26223 0.26285 0.27019 Eigenvalues --- 0.28728 0.28991 0.29597 0.30792 0.32570 Eigenvalues --- 0.32714 0.33293 0.33617 0.33691 0.33855 Eigenvalues --- 0.34373 0.34541 0.34617 0.35086 0.35604 Eigenvalues --- 0.35967 0.36037 0.36209 0.36291 0.36365 Eigenvalues --- 0.36603 0.36787 0.36905 0.37090 0.37369 Eigenvalues --- 0.37520 0.37566 0.38093 0.38557 0.41074 Eigenvalues --- 0.41567 0.42307 0.42597 0.44308 0.45139 Eigenvalues --- 0.45643 0.45735 0.45903 0.46661 0.47266 Eigenvalues --- 0.47515 0.48172 0.50587 0.50705 0.51775 Eigenvalues --- 0.55894 0.59213 1.21007 Angle between quadratic step and forces= 67.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016209 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30501 0.00000 0.00000 0.00002 0.00002 3.30504 R2 3.25838 -0.00000 0.00000 -0.00001 -0.00001 3.25837 R3 2.58371 0.00000 0.00000 0.00000 0.00000 2.58371 R4 2.57339 -0.00001 0.00000 -0.00005 -0.00005 2.57335 R5 2.67913 0.00001 0.00000 -0.00001 -0.00001 2.67913 R6 1.84495 0.00000 0.00000 0.00001 0.00001 1.84496 R7 2.57117 -0.00000 0.00000 -0.00001 -0.00001 2.57117 R8 2.54830 0.00001 0.00000 0.00001 0.00001 2.54832 R9 2.75293 0.00001 0.00000 0.00003 0.00003 2.75295 R10 2.49764 -0.00001 0.00000 -0.00002 -0.00002 2.49762 R11 2.57372 0.00001 0.00000 0.00003 0.00003 2.57375 R12 2.50290 -0.00001 0.00000 -0.00002 -0.00002 2.50289 R13 2.46261 0.00000 0.00000 -0.00000 -0.00000 2.46261 R14 2.61645 -0.00000 0.00000 -0.00001 -0.00001 2.61644 R15 2.18619 0.00001 0.00000 0.00001 0.00001 2.18620 R16 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R17 2.03826 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95205 -0.00000 0.00000 -0.00001 -0.00001 2.95204 R19 2.05800 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R20 2.05677 -0.00000 0.00000 -0.00001 -0.00001 2.05677 R21 2.97693 0.00001 0.00000 0.00009 0.00009 2.97702 R22 2.89673 -0.00000 0.00000 -0.00002 -0.00002 2.89672 R23 2.91476 -0.00000 0.00000 -0.00002 -0.00002 2.91475 R24 2.85501 -0.00000 0.00000 -0.00002 -0.00002 2.85499 R25 2.06107 -0.00000 0.00000 -0.00001 -0.00001 2.06106 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R27 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R29 2.59125 0.00000 0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 0.00000 0.00000 0.00000 2.03713 R31 2.78417 0.00000 0.00000 0.00001 0.00001 2.78418 R32 2.69903 -0.00000 0.00000 -0.00001 -0.00001 2.69902 R33 2.65553 0.00000 0.00000 -0.00000 -0.00000 2.65553 R34 2.65363 0.00000 0.00000 0.00001 0.00001 2.65364 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61849 R36 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R37 2.65355 0.00000 0.00000 -0.00000 -0.00000 2.65354 R38 2.04588 -0.00000 0.00000 -0.00000 -0.00000 2.04588 R39 2.65051 0.00000 0.00000 0.00001 0.00001 2.65052 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 0.00000 0.00001 0.00001 2.64334 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61561 -0.00000 0.00000 -0.00000 -0.00000 2.61561 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61539 0.00001 0.00000 0.00003 0.00003 2.61542 R48 2.63107 -0.00001 0.00000 -0.00002 -0.00002 2.63104 R49 2.04494 0.00000 0.00000 0.00001 0.00001 2.04494 R50 2.61630 0.00000 0.00000 0.00002 0.00002 2.61632 R51 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A1 1.55963 -0.00000 0.00000 -0.00001 -0.00001 1.55963 A2 1.87235 0.00001 0.00000 0.00004 0.00004 1.87239 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11754 -0.00001 0.00000 -0.00004 -0.00004 2.11751 A5 2.25951 0.00000 0.00000 0.00003 0.00003 2.25954 A6 1.79549 -0.00000 0.00000 -0.00000 -0.00000 1.79548 A7 1.79330 -0.00001 0.00000 -0.00002 -0.00002 1.79328 A8 1.96682 -0.00000 0.00000 0.00000 0.00000 1.96682 A9 2.00192 0.00001 0.00000 0.00001 0.00001 2.00194 A10 2.12605 -0.00000 0.00000 0.00002 0.00002 2.12607 A11 2.15518 -0.00000 0.00000 -0.00003 -0.00003 2.15516 A12 1.92796 0.00000 0.00000 0.00001 0.00001 1.92797 A13 2.15057 -0.00000 0.00000 -0.00005 -0.00005 2.15053 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98763 -0.00000 0.00000 -0.00000 -0.00000 1.98763 A16 1.89037 0.00000 0.00000 0.00002 0.00002 1.89039 A17 1.85594 -0.00000 0.00000 -0.00003 -0.00003 1.85591 A18 1.92824 0.00000 0.00000 0.00001 0.00001 1.92825 A19 1.90780 -0.00000 0.00000 0.00000 0.00000 1.90781 A20 1.89037 -0.00000 0.00000 -0.00000 -0.00000 1.89037 A21 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91388 A22 1.92420 0.00000 0.00000 0.00000 0.00000 1.92420 A23 1.86738 0.00000 0.00000 0.00004 0.00004 1.86743 A24 1.89982 -0.00000 0.00000 -0.00003 -0.00003 1.89979 A25 1.92532 -0.00000 0.00000 -0.00001 -0.00001 1.92531 A26 1.93321 -0.00000 0.00000 -0.00001 -0.00001 1.93320 A27 1.96057 -0.00000 0.00000 -0.00001 -0.00001 1.96055 A28 1.93493 -0.00000 0.00000 -0.00004 -0.00004 1.93489 A29 1.87858 0.00000 0.00000 0.00001 0.00001 1.87858 A30 1.91319 0.00001 0.00000 0.00005 0.00005 1.91324 A31 1.89220 -0.00000 0.00000 -0.00000 -0.00000 1.89220 A32 1.88192 -0.00000 0.00000 0.00000 0.00000 1.88192 A33 1.93609 0.00000 0.00000 0.00004 0.00004 1.93613 A34 1.91781 -0.00000 0.00000 -0.00001 -0.00001 1.91780 A35 1.93332 -0.00000 0.00000 -0.00002 -0.00002 1.93330 A36 1.89229 -0.00000 0.00000 -0.00001 -0.00001 1.89228 A37 1.89658 0.00000 0.00000 0.00001 0.00001 1.89660 A38 1.88652 0.00000 0.00000 -0.00001 -0.00001 1.88651 A39 1.97979 0.00000 0.00000 -0.00000 -0.00000 1.97978 A40 2.13696 -0.00000 0.00000 -0.00002 -0.00002 2.13694 A41 2.16616 0.00000 0.00000 0.00002 0.00002 2.16618 A42 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A43 2.09930 -0.00000 0.00000 0.00001 0.00001 2.09931 A44 2.25230 -0.00000 0.00000 -0.00002 -0.00002 2.25228 A45 1.98702 -0.00000 0.00000 -0.00000 -0.00000 1.98702 A46 2.09012 0.00000 0.00000 0.00000 0.00000 2.09013 A47 2.20595 -0.00000 0.00000 -0.00000 -0.00000 2.20595 A48 2.11560 0.00000 0.00000 0.00001 0.00001 2.11561 A49 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09834 A50 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A51 2.11159 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A52 2.10063 -0.00000 0.00000 -0.00001 -0.00001 2.10062 A53 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 A54 2.09224 -0.00000 0.00000 -0.00001 -0.00001 2.09223 A55 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09686 A56 2.09407 0.00000 0.00000 0.00001 0.00001 2.09408 A57 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09601 A58 2.09739 -0.00000 0.00000 -0.00001 -0.00001 2.09738 A59 2.08978 0.00000 0.00000 0.00002 0.00002 2.08980 A60 2.09231 -0.00000 0.00000 -0.00001 -0.00001 2.09229 A61 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A62 2.09698 0.00000 0.00000 0.00001 0.00001 2.09699 A63 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A64 2.08559 -0.00000 0.00000 -0.00001 -0.00001 2.08557 A65 2.08636 0.00000 0.00000 0.00001 0.00001 2.08637 A66 2.10079 0.00000 0.00000 0.00001 0.00001 2.10079 A67 2.14912 -0.00000 0.00000 0.00000 0.00000 2.14912 A68 2.03324 -0.00000 0.00000 -0.00001 -0.00001 2.03323 A69 2.09279 0.00000 0.00000 0.00003 0.00003 2.09282 A70 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A71 2.09949 -0.00000 0.00000 -0.00003 -0.00003 2.09947 A72 2.06415 0.00000 0.00000 0.00002 0.00002 2.06416 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14771 -0.00001 0.00000 -0.00003 -0.00003 2.14767 A75 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 A76 2.10826 -0.00000 0.00000 -0.00001 -0.00001 2.10826 A77 2.12003 -0.00000 0.00000 -0.00001 -0.00001 2.12002 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.11671 -0.00000 0.00000 -0.00001 -0.00001 2.11671 A80 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A81 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A82 2.04395 0.00000 0.00000 -0.00001 -0.00001 2.04394 A83 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A84 3.14139 -0.00000 0.00000 -0.00002 -0.00002 3.14136 A85 3.14203 -0.00000 0.00000 -0.00002 -0.00002 3.14200 D1 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D2 3.11626 -0.00000 0.00000 -0.00001 -0.00001 3.11625 D3 0.00588 0.00000 0.00000 0.00002 0.00002 0.00590 D4 -3.12113 0.00000 0.00000 -0.00001 -0.00001 -3.12114 D5 1.32517 -0.00000 0.00000 0.00006 0.00006 1.32523 D6 -0.76632 0.00000 0.00000 0.00008 0.00008 -0.76623 D7 -2.86982 0.00000 0.00000 0.00007 0.00007 -2.86975 D8 -0.00414 0.00000 0.00000 0.00005 0.00005 -0.00409 D9 -3.13746 0.00000 0.00000 -0.00004 -0.00004 -3.13750 D10 0.00402 0.00000 0.00000 -0.00001 -0.00001 0.00401 D11 -3.12661 -0.00000 0.00000 0.00002 0.00002 -3.12659 D12 3.13646 0.00000 0.00000 0.00009 0.00009 3.13655 D13 0.00583 0.00000 0.00000 0.00011 0.00011 0.00595 D14 -1.61240 0.00000 0.00000 -0.00008 -0.00008 -1.61248 D15 2.51813 0.00000 0.00000 -0.00011 -0.00011 2.51803 D16 0.48968 0.00000 0.00000 -0.00010 -0.00010 0.48959 D17 1.53931 -0.00000 0.00000 -0.00019 -0.00019 1.53913 D18 -0.61334 -0.00000 0.00000 -0.00022 -0.00022 -0.61356 D19 -2.64179 -0.00000 0.00000 -0.00021 -0.00021 -2.64200 D20 0.00306 -0.00001 0.00000 -0.00008 -0.00008 0.00299 D21 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D22 -0.00076 0.00001 0.00000 0.00007 0.00007 -0.00069 D23 -3.13494 -0.00000 0.00000 -0.00001 -0.00001 -3.13495 D24 -0.00199 -0.00000 0.00000 -0.00003 -0.00003 -0.00203 D25 3.12821 -0.00000 0.00000 -0.00006 -0.00006 3.12815 D26 -0.00413 -0.00000 0.00000 -0.00002 -0.00002 -0.00414 D27 -3.12096 0.00000 0.00000 -0.00000 -0.00000 -3.12096 D28 0.00891 0.00000 0.00000 0.00003 0.00003 0.00893 D29 3.13706 -0.00000 0.00000 -0.00003 -0.00003 3.13704 D30 0.95960 0.00000 0.00000 -0.00006 -0.00006 0.95954 D31 3.06593 0.00000 0.00000 -0.00007 -0.00007 3.06586 D32 -1.09274 -0.00000 0.00000 -0.00011 -0.00011 -1.09285 D33 3.09152 0.00000 0.00000 -0.00003 -0.00003 3.09149 D34 -1.08534 0.00000 0.00000 -0.00004 -0.00004 -1.08538 D35 1.03918 -0.00000 0.00000 -0.00007 -0.00007 1.03910 D36 -1.11312 0.00000 0.00000 -0.00002 -0.00002 -1.11315 D37 0.99320 0.00000 0.00000 -0.00003 -0.00003 0.99317 D38 3.11772 -0.00000 0.00000 -0.00007 -0.00007 3.11765 D39 -1.09335 -0.00000 0.00000 -0.00006 -0.00006 -1.09341 D40 1.05383 -0.00000 0.00000 -0.00004 -0.00004 1.05380 D41 3.10817 -0.00000 0.00000 -0.00006 -0.00006 3.10812 D42 3.08987 -0.00000 0.00000 -0.00005 -0.00005 3.08982 D43 -1.04613 0.00000 0.00000 -0.00003 -0.00003 -1.04616 D44 1.00821 -0.00000 0.00000 -0.00004 -0.00004 1.00816 D45 0.97016 0.00000 0.00000 -0.00001 -0.00001 0.97015 D46 3.11734 0.00000 0.00000 0.00001 0.00001 3.11735 D47 -1.11150 0.00000 0.00000 -0.00001 -0.00001 -1.11151 D48 -0.01637 0.00000 0.00000 -0.00005 -0.00005 -0.01642 D49 3.13483 0.00000 0.00000 -0.00003 -0.00003 3.13480 D50 2.06445 0.00000 0.00000 -0.00003 -0.00003 2.06442 D51 -1.06755 0.00000 0.00000 -0.00001 -0.00001 -1.06755 D52 -2.11412 -0.00000 0.00000 -0.00007 -0.00007 -2.11419 D53 1.03708 -0.00000 0.00000 -0.00005 -0.00005 1.03702 D54 1.03424 -0.00000 0.00000 0.00002 0.00002 1.03426 D55 3.12641 -0.00000 0.00000 0.00002 0.00002 3.12643 D56 -1.07353 -0.00000 0.00000 -0.00001 -0.00001 -1.07355 D57 -1.12511 0.00000 0.00000 0.00005 0.00005 -1.12506 D58 0.96706 0.00000 0.00000 0.00005 0.00005 0.96711 D59 3.05030 0.00000 0.00000 0.00001 0.00001 3.05031 D60 3.10792 0.00000 0.00000 0.00002 0.00002 3.10794 D61 -1.08310 0.00000 0.00000 0.00002 0.00002 -1.08307 D62 1.00015 -0.00000 0.00000 -0.00001 -0.00001 1.00013 D63 2.32294 -0.00000 0.00000 -0.00008 -0.00008 2.32286 D64 -0.84557 -0.00000 0.00000 -0.00009 -0.00009 -0.84567 D65 -1.78593 -0.00000 0.00000 -0.00009 -0.00009 -1.78602 D66 1.32874 -0.00000 0.00000 -0.00010 -0.00010 1.32864 D67 0.27065 0.00000 0.00000 -0.00007 -0.00007 0.27058 D68 -2.89787 -0.00000 0.00000 -0.00008 -0.00008 -2.89795 D69 -0.00949 -0.00000 0.00000 -0.00003 -0.00003 -0.00952 D70 -3.13659 0.00000 0.00000 0.00003 0.00003 -3.13656 D71 3.11589 -0.00000 0.00000 0.00000 0.00000 3.11589 D72 -0.01121 0.00000 0.00000 0.00006 0.00006 -0.01116 D73 2.94346 0.00000 0.00000 -0.00009 -0.00009 2.94337 D74 -0.20140 0.00000 0.00000 -0.00010 -0.00010 -0.20150 D75 -0.21340 -0.00000 0.00000 -0.00015 -0.00015 -0.21355 D76 2.92493 -0.00000 0.00000 -0.00016 -0.00016 2.92477 D77 3.13198 -0.00000 0.00000 -0.00001 -0.00001 3.13198 D78 -0.02101 0.00000 0.00000 0.00000 0.00000 -0.02101 D79 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D80 3.12379 0.00000 0.00000 0.00001 0.00001 3.12380 D81 -3.13352 0.00000 0.00000 0.00001 0.00001 -3.13351 D82 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D83 0.00489 -0.00000 0.00000 0.00000 0.00000 0.00489 D84 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D85 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D86 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D87 -3.12651 -0.00000 0.00000 -0.00001 -0.00001 -3.12652 D88 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00870 D89 3.14019 -0.00000 0.00000 -0.00001 -0.00001 3.14018 D90 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00497 -0.00000 0.00000 -0.00001 -0.00001 0.00496 D92 -3.13496 -0.00000 0.00000 -0.00000 -0.00000 -3.13496 D93 3.14151 0.00000 0.00000 0.00001 0.00001 3.14153 D94 0.00220 0.00000 0.00000 0.00002 0.00002 0.00221 D95 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00174 D96 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D97 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D98 -3.13520 -0.00000 0.00000 -0.00001 -0.00001 -3.13521 D99 3.13843 -0.00000 0.00000 -0.00001 -0.00001 3.13842 D100 0.00411 -0.00000 0.00000 -0.00001 -0.00001 0.00410 D101 -3.13329 0.00000 0.00000 0.00002 0.00002 -3.13327 D102 0.01089 0.00000 0.00000 0.00004 0.00004 0.01093 D103 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D104 -3.13968 0.00000 0.00000 0.00002 0.00002 -3.13966 D105 -0.00633 -0.00000 0.00000 -0.00002 -0.00002 -0.00636 D106 3.13467 0.00000 0.00000 -0.00001 -0.00001 3.13465 D107 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13867 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D109 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D110 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D111 -0.00359 -0.00000 0.00000 -0.00003 -0.00003 -0.00362 D112 3.13782 -0.00000 0.00000 -0.00003 -0.00003 3.13779 D113 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D114 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D115 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D116 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D117 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D120 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D121 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D123 -0.00318 0.00000 0.00000 0.00001 0.00001 -0.00317 D124 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.548906D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7489 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3618 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.089 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3604 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2777 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3264 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4603 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8739 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7483 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6905 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7018 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8139 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4829 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4641 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2188 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8831 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3101 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3376 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4801 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3092 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3103 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6569 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2484 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9933 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8515 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3128 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7647 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3322 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8632 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6178 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4152 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8261 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9296 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8825 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7712 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4204 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6662 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0899 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4335 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4389 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1118 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6651 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2812 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0474 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8479 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7552 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3918 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2268 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9852 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.357 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6546 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8763 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1415 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9813 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0925 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1718 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7356 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8803 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9712 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1483 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9638 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4953 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5395 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3663 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1356 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4959 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9081 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7996 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2921 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2668 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0546 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7368 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7945 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4686 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2162 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2788 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5049 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3022 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1096 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5882 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9881 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0249 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5486 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3371 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8276 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9268 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9066 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4286 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7634 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2304 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1413 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7059 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3342 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.3836 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2784 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0568 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1961 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1418 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3634 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1756 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7586 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0436 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6188 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1143 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2334 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2365 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8176 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5103 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7406 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9811 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6648 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6094 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.131 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1854 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5404 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7773 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9064 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6322 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6442 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3803 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0851 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0366 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.9389 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7659 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5862 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6106 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6845 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9379 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6122 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.284 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1658 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1301 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.42 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2577 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.1299 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.509 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.464 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4082 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7693 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0708 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.057 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3042 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0948 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4478 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1312 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5069 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0357 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5438 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7136 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5273 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6426 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6476 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5395 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.227 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.586 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4495 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2039 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3665 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9801 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5377 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0456 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2802 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8635 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2219 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8565 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1356 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.499 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9199 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0151 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2847 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6201 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9953 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1258 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9695 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0508 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6339 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8185 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2354 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5241 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6241 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0388 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8906 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3629 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6031 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8326 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.943 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0671 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2059 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.784 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9286 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.066 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0816 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9239 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0105 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.961 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.984 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0445 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8458 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1209 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1821 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8511 -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 0.503377D+01 0.127946D+02 0.426781D+02 x -0.486504D+01 -0.123657D+02 -0.412475D+02 y 0.390691D+00 0.993037D+00 0.331241D+01 z -0.123190D+01 -0.313119D+01 -0.104445D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.434600D+03 0.644011D+02 0.716559D+02 aniso 0.262284D+03 0.388664D+02 0.432447D+02 xx 0.471912D+03 0.699301D+02 0.778077D+02 yx -0.724335D+02 -0.107335D+02 -0.119427D+02 yy 0.340512D+03 0.504587D+02 0.561429D+02 zx 0.480082D+02 0.711408D+01 0.791548D+01 zy -0.929809D+02 -0.137784D+02 -0.153305D+02 zz 0.491376D+03 0.728144D+02 0.810169D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.82242214 -15.85293342 3.41570799 9 -4.68635002 -20.48976318 3.95916520 9 2.29713460 -17.70149868 -3.05298766 8 -6.72496279 -16.68230148 -2.86977783 7 -7.41469162 -22.12192170 -2.70431725 7 -8.56532597 -22.01592361 -5.00121573 7 -5.54844666 -25.03805497 -4.99157341 7 -11.30004152 -14.77302427 -1.05387367 7 -19.61936128 -9.75058061 -11.74022548 6 -7.38062357 -23.79049016 -6.29952914 6 -5.62918985 -23.93967973 -2.74400020 6 -8.16541332 -20.45143355 -0.64896053 6 -6.60528481 -17.94906379 -0.51207769 6 -7.73295173 -16.22898763 1.64008679 6 -6.21430098 -13.76733172 2.00035754 6 -10.46706511 -15.59981708 1.11107579 6 -15.00345075 -14.76290005 1.25423395 6 -13.87209817 -14.29374422 -1.02929566 6 -18.65341893 -10.52038631 -9.93640478 6 -15.12117053 -13.33588593 -3.32579903 6 -17.76829583 -13.25022251 -3.51877865 6 -18.93360202 -12.32770475 -5.67457949 6 -17.46138541 -11.47000345 -7.70884374 6 -14.81724371 -11.55338682 -7.54526913 6 -13.67135281 -12.47784858 -5.37605606 6 -3.81340042 -18.53116423 -0.00453322 6 -1.96401215 -17.84508205 -1.76414820 6 0.54971286 -18.39607981 -1.29616306 6 1.36344976 -19.61631799 0.86927260 6 -0.45460326 -20.31232076 2.63923748 6 -2.96946287 -19.76445033 2.16981310 1 -7.85916758 -24.20470347 -8.23899404 1 -4.47233894 -24.40396621 -1.13134826 1 -8.39007829 -15.89629047 -2.98560403 1 -7.66116895 -17.30157556 3.39861419 1 -16.95112313 -14.51358460 1.79675574 1 -18.93927003 -13.92658148 -1.98370627 1 -20.97518352 -12.27758575 -5.79736424 1 -13.67499853 -10.89299515 -9.10925585 1 -11.63172700 -12.52696143 -5.25665794 1 -2.50480547 -16.88276306 -3.48130956 1 3.34795439 -20.01086837 1.16566312 1 0.06140756 -21.27057882 4.37119255 1 -8.01243902 -21.49298849 1.11940476 1 -10.14732637 -20.00086869 -0.96412802 1 -6.18146273 -12.66103521 0.26104322 1 -7.07546578 -12.62258088 3.48488121 1 -4.27238272 -14.18091088 2.55611577 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.503377D+01 0.127946D+02 0.426781D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.503377D+01 0.127946D+02 0.426781D+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 0.434600D+03 0.644011D+02 0.716559D+02 aniso 0.262284D+03 0.388664D+02 0.432447D+02 xx 0.475109D+03 0.704038D+02 0.783348D+02 yx -0.595352D+02 -0.882220D+01 -0.981602D+01 yy 0.319296D+03 0.473148D+02 0.526448D+02 zx 0.570625D+02 0.845579D+01 0.940834D+01 zy -0.765848D+02 -0.113487D+02 -0.126271D+02 zz 0.509395D+03 0.754846D+02 0.839879D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9347703832,8. 0797889135,6.766646342\F,-1.9903521554,10.8034014736,2.7255999501\F,2. 4292970184,9.2697622125,-0.0524426586\O,1.1115869051,8.4528433422,4.49 6226961\N,1.1093458917,11.3022356834,5.0509669439\N,2.1287309748,11.11 53841834,5.9325516816\N,2.61860167,12.8034929605,4.5124754823\N,-0.482 2350991,7.3760680453,6.5225179901\N,3.7243245548,4.0269572254,11.95499 63531\C,3.0057893278,12.034356625,5.5676696306\C,1.4234132346,12.31480 70018,4.2175881589\C,-0.0942613093,10.4830053164,5.1001283705\C,-0.038 0310299,9.220591794,4.181714176\C,-1.3425123328,8.3672026996,4.4090865 532\C,-1.4047108292,7.1340818876,3.4846281778\C,-1.4531014897,7.926952 1831,5.8500881399\C,-2.1521073371,7.3474309179,8.117261433\C,-0.849769 341,7.0426570753,7.8151013888\C,2.9538965068,4.5372392611,11.258989705 8\C,0.1292472979,6.4040791705,8.711992857\C,-0.1243807982,6.2666237264 ,10.0873104167\C,0.7948646553,5.6551069117,10.9245904574\C,2.002344018 4,5.1668266925,10.3998600039\C,2.2705442582,5.3017785649,9.0297828097\ C,1.341937166,5.9142508256,8.2007754154\C,0.0896654207,9.6370150956,2. 7120129875\C,1.2119626393,9.2624206828,1.9658624534\C,1.3221641932,9.6 519694501,0.6422686075\C,0.3610553763,10.4094547243,-0.004224975\C,-0. 7620805148,10.7906978583,0.7249665777\C,-0.8715960896,10.4027007007,2. 0494555336\H,3.9477183939,12.1575704131,6.0805975227\H,0.7662257201,12 .6624342062,3.4361524149\H,0.9258546957,7.9810589232,5.3305499875\H,-2 .1982073126,9.0065594508,4.1886897435\H,-2.694745229,7.1763075985,9.03 28790948\H,-1.0425531436,6.6485102951,10.5151731819\H,0.586441039,5.55 85637428,11.9825783778\H,3.2002196276,4.9261969019,8.6210135348\H,1.55 1802472,6.0100626718,7.1441849743\H,1.9880778504,8.6678754052,2.425301 5589\H,0.4841363204,10.6926910951,-1.0413579334\H,-1.5491642246,11.382 921868,0.2761195783\H,-0.9452548367,11.1090128762,4.8356583931\H,-0.20 91830354,10.1695822557,6.1360669996\H,-0.5461003411,6.4810991609,3.647 6450319\H,-2.3141912887,6.5647462795,3.685792777\H,-1.4192981076,7.436 633651,2.4364678377\\Version=ES64L-G16RevA.03\HF=-1795.827058\RMSD=3.6 11e-09\RMSF=5.746e-06\ZeroPoint=0.3556659\Thermal=0.3823311\Dipole=-4. 8650425,0.3906906,-1.2319045\DipoleDeriv=-0.3013408,0.0534471,0.258654 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Elapsed time: 0 days 17 hours 59 minutes 36.0 seconds. File lengths (MBytes): RWF= 7154 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 18:15:18 2024.