Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107090.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= 107092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 16-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=tetrahydrofur an) ---------------------------------------------------------------------- 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=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.01973 SCF Done: E(RB3LYP) = -1795.82347715 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90519 -24.71021 -24.70353 -19.13667 -14.41302 Alpha occ. eigenvalues -- -14.35013 -14.34073 -14.32837 -14.31874 -10.27958 Alpha occ. eigenvalues -- -10.27539 -10.27438 -10.26459 -10.24896 -10.23703 Alpha occ. eigenvalues -- -10.23390 -10.23084 -10.22881 -10.22794 -10.22369 Alpha occ. eigenvalues -- -10.21867 -10.21741 -10.21638 -10.20839 -10.20776 Alpha occ. eigenvalues -- -10.20516 -10.20324 -10.20144 -10.19995 -10.19857 Alpha occ. eigenvalues -- -10.17541 -7.99129 -5.95393 -5.95024 -5.94765 Alpha occ. eigenvalues -- -1.24642 -1.24291 -1.09438 -1.05380 -0.99494 Alpha occ. eigenvalues -- -0.93078 -0.92108 -0.89487 -0.89301 -0.85930 Alpha occ. eigenvalues -- -0.83810 -0.82400 -0.81392 -0.79169 -0.77861 Alpha occ. eigenvalues -- -0.77317 -0.75535 -0.74430 -0.68976 -0.67440 Alpha occ. eigenvalues -- -0.65847 -0.65011 -0.64160 -0.63965 -0.62214 Alpha occ. eigenvalues -- -0.61030 -0.60567 -0.57569 -0.57431 -0.56029 Alpha occ. eigenvalues -- -0.55439 -0.55124 -0.53603 -0.53107 -0.51221 Alpha occ. eigenvalues -- -0.50612 -0.49568 -0.49444 -0.48639 -0.48346 Alpha occ. eigenvalues -- -0.47598 -0.47272 -0.46417 -0.45795 -0.45666 Alpha occ. eigenvalues -- -0.44922 -0.44771 -0.44592 -0.44211 -0.43757 Alpha occ. eigenvalues -- -0.43169 -0.42112 -0.41657 -0.41591 -0.40458 Alpha occ. eigenvalues -- -0.39767 -0.39227 -0.39143 -0.38526 -0.38141 Alpha occ. eigenvalues -- -0.37683 -0.37506 -0.36744 -0.36640 -0.35596 Alpha occ. eigenvalues -- -0.35213 -0.34754 -0.31675 -0.31275 -0.30527 Alpha occ. eigenvalues -- -0.30033 -0.29964 -0.29785 -0.28485 -0.28227 Alpha occ. eigenvalues -- -0.27689 -0.26250 -0.24653 Alpha virt. eigenvalues -- -0.08116 -0.05266 -0.04346 -0.03521 -0.02605 Alpha virt. eigenvalues -- -0.01820 -0.01449 -0.00956 -0.00108 0.00295 Alpha virt. eigenvalues -- 0.00635 0.00777 0.01013 0.01243 0.01344 Alpha virt. eigenvalues -- 0.02003 0.02245 0.02348 0.02582 0.02777 Alpha virt. eigenvalues -- 0.02932 0.03363 0.03945 0.04230 0.04404 Alpha virt. eigenvalues -- 0.05050 0.05125 0.05355 0.05522 0.06086 Alpha virt. eigenvalues -- 0.06105 0.06439 0.07019 0.07168 0.07372 Alpha virt. eigenvalues -- 0.07657 0.07895 0.08203 0.08354 0.08684 Alpha virt. eigenvalues -- 0.09017 0.09143 0.09747 0.09851 0.09957 Alpha virt. eigenvalues -- 0.10231 0.10332 0.10567 0.10731 0.10983 Alpha virt. eigenvalues -- 0.11217 0.11533 0.11724 0.12006 0.12095 Alpha virt. eigenvalues -- 0.12383 0.12521 0.12673 0.12749 0.12905 Alpha virt. eigenvalues -- 0.12958 0.13233 0.13367 0.13453 0.13610 Alpha virt. eigenvalues -- 0.13893 0.14039 0.14263 0.14473 0.14838 Alpha virt. eigenvalues -- 0.14912 0.14989 0.15379 0.15520 0.15736 Alpha virt. eigenvalues -- 0.15912 0.16195 0.16223 0.16411 0.16721 Alpha virt. eigenvalues -- 0.17026 0.17210 0.17307 0.17568 0.17891 Alpha virt. eigenvalues -- 0.18309 0.18497 0.18626 0.18727 0.18793 Alpha virt. eigenvalues -- 0.19120 0.19313 0.19813 0.19881 0.20176 Alpha virt. eigenvalues -- 0.20481 0.20535 0.20737 0.20923 0.21148 Alpha virt. eigenvalues -- 0.21721 0.21928 0.22004 0.22270 0.22558 Alpha virt. eigenvalues -- 0.22780 0.22968 0.23194 0.23455 0.23639 Alpha virt. eigenvalues -- 0.24264 0.24350 0.24468 0.24510 0.24859 Alpha virt. eigenvalues -- 0.25014 0.25232 0.25317 0.25597 0.25788 Alpha virt. eigenvalues -- 0.26181 0.26309 0.26425 0.26678 0.26850 Alpha virt. eigenvalues -- 0.27083 0.27167 0.27305 0.27573 0.27846 Alpha virt. eigenvalues -- 0.28019 0.28185 0.28329 0.28814 0.28947 Alpha virt. eigenvalues -- 0.29211 0.29435 0.29625 0.29895 0.30147 Alpha virt. eigenvalues -- 0.30393 0.30638 0.30893 0.31081 0.31444 Alpha virt. eigenvalues -- 0.31579 0.31768 0.32189 0.32413 0.32788 Alpha virt. eigenvalues -- 0.32939 0.33249 0.33651 0.33806 0.34289 Alpha virt. eigenvalues -- 0.34519 0.34688 0.35143 0.35296 0.35614 Alpha virt. eigenvalues -- 0.36113 0.36317 0.36559 0.36809 0.37068 Alpha virt. eigenvalues -- 0.37610 0.37808 0.38276 0.38688 0.39032 Alpha virt. eigenvalues -- 0.39261 0.39922 0.40387 0.40990 0.41264 Alpha virt. eigenvalues -- 0.41409 0.41896 0.42360 0.42641 0.42883 Alpha virt. eigenvalues -- 0.43458 0.44137 0.44519 0.44736 0.45157 Alpha virt. eigenvalues -- 0.45612 0.46131 0.46205 0.46994 0.47576 Alpha virt. eigenvalues -- 0.48036 0.48806 0.49242 0.50045 0.50739 Alpha virt. eigenvalues -- 0.51092 0.52216 0.52356 0.52903 0.53711 Alpha virt. eigenvalues -- 0.54092 0.54417 0.54899 0.55281 0.55574 Alpha virt. eigenvalues -- 0.56748 0.57001 0.57317 0.57877 0.58189 Alpha virt. eigenvalues -- 0.58594 0.58778 0.59072 0.59652 0.59994 Alpha virt. eigenvalues -- 0.60072 0.60892 0.60981 0.61580 0.61916 Alpha virt. eigenvalues -- 0.62090 0.63144 0.63295 0.63469 0.63722 Alpha virt. eigenvalues -- 0.64407 0.64713 0.64988 0.65629 0.66169 Alpha virt. eigenvalues -- 0.66274 0.66472 0.66965 0.67240 0.68165 Alpha virt. eigenvalues -- 0.68459 0.68956 0.69481 0.69917 0.70267 Alpha virt. eigenvalues -- 0.70448 0.71156 0.71770 0.72112 0.72425 Alpha virt. eigenvalues -- 0.72516 0.73383 0.74172 0.74683 0.74917 Alpha virt. eigenvalues -- 0.75488 0.76229 0.76346 0.76826 0.76855 Alpha virt. eigenvalues -- 0.77130 0.77874 0.78114 0.78638 0.79070 Alpha virt. eigenvalues -- 0.79708 0.80354 0.80805 0.80970 0.81758 Alpha virt. eigenvalues -- 0.81926 0.83052 0.83286 0.83745 0.84629 Alpha virt. eigenvalues -- 0.84962 0.85532 0.86093 0.86393 0.87253 Alpha virt. eigenvalues -- 0.87750 0.88230 0.88360 0.88553 0.88825 Alpha virt. eigenvalues -- 0.89466 0.89675 0.90006 0.90414 0.91080 Alpha virt. eigenvalues -- 0.91386 0.91904 0.92677 0.94012 0.94078 Alpha virt. eigenvalues -- 0.94310 0.94882 0.95254 0.95536 0.95958 Alpha virt. eigenvalues -- 0.96139 0.97093 0.97371 0.97660 0.98634 Alpha virt. eigenvalues -- 0.99257 0.99385 0.99678 1.00039 1.00259 Alpha virt. eigenvalues -- 1.01242 1.02005 1.02710 1.03175 1.03534 Alpha virt. eigenvalues -- 1.03998 1.04317 1.05122 1.05230 1.05673 Alpha virt. eigenvalues -- 1.05976 1.06789 1.06989 1.07533 1.08258 Alpha virt. eigenvalues -- 1.08731 1.09366 1.11274 1.11470 1.12850 Alpha virt. eigenvalues -- 1.12864 1.13612 1.13997 1.14844 1.15674 Alpha virt. eigenvalues -- 1.17529 1.18043 1.18759 1.19411 1.22202 Alpha virt. eigenvalues -- 1.22831 1.24714 1.24976 1.26522 1.27268 Alpha virt. eigenvalues -- 1.27513 1.28323 1.28944 1.29332 1.29885 Alpha virt. eigenvalues -- 1.31094 1.31475 1.32852 1.33442 1.34074 Alpha virt. eigenvalues -- 1.34287 1.36035 1.36217 1.38241 1.39857 Alpha virt. eigenvalues -- 1.40654 1.42154 1.42764 1.44098 1.44138 Alpha virt. eigenvalues -- 1.45005 1.45429 1.46533 1.46909 1.48269 Alpha virt. eigenvalues -- 1.48925 1.49615 1.50526 1.50656 1.51192 Alpha virt. eigenvalues -- 1.51406 1.51859 1.51937 1.53172 1.53527 Alpha virt. eigenvalues -- 1.54298 1.54740 1.55272 1.55601 1.56960 Alpha virt. eigenvalues -- 1.57033 1.57452 1.57722 1.59419 1.59935 Alpha virt. eigenvalues -- 1.60459 1.61176 1.61473 1.62219 1.62615 Alpha virt. eigenvalues -- 1.62831 1.63655 1.64977 1.65364 1.66259 Alpha virt. eigenvalues -- 1.67067 1.67546 1.68397 1.68711 1.69268 Alpha virt. eigenvalues -- 1.69552 1.69824 1.70373 1.71463 1.72041 Alpha virt. eigenvalues -- 1.72648 1.73405 1.73708 1.74138 1.74873 Alpha virt. eigenvalues -- 1.75612 1.75764 1.76324 1.76894 1.77170 Alpha virt. eigenvalues -- 1.78413 1.78961 1.79640 1.81156 1.81600 Alpha virt. eigenvalues -- 1.82135 1.83462 1.84859 1.86469 1.87264 Alpha virt. eigenvalues -- 1.88265 1.88602 1.90351 1.90605 1.91140 Alpha virt. eigenvalues -- 1.91464 1.92061 1.92663 1.92951 1.94477 Alpha virt. eigenvalues -- 1.94623 1.95673 1.95984 1.96466 1.96675 Alpha virt. eigenvalues -- 1.97409 1.98115 1.98353 1.99395 2.00331 Alpha virt. eigenvalues -- 2.01469 2.02373 2.04567 2.04861 2.05337 Alpha virt. eigenvalues -- 2.05598 2.07503 2.07690 2.08207 2.08725 Alpha virt. eigenvalues -- 2.09248 2.09449 2.09730 2.10677 2.11670 Alpha virt. eigenvalues -- 2.12673 2.13365 2.14089 2.14481 2.15248 Alpha virt. eigenvalues -- 2.17611 2.17829 2.20293 2.20636 2.22048 Alpha virt. eigenvalues -- 2.22178 2.25049 2.25070 2.26694 2.27259 Alpha virt. eigenvalues -- 2.28777 2.29656 2.30671 2.31514 2.33418 Alpha virt. eigenvalues -- 2.34030 2.34462 2.35222 2.36786 2.37863 Alpha virt. eigenvalues -- 2.39889 2.40879 2.41664 2.43057 2.44010 Alpha virt. eigenvalues -- 2.44988 2.45453 2.45596 2.46237 2.47201 Alpha virt. eigenvalues -- 2.50594 2.52913 2.53909 2.55845 2.56972 Alpha virt. eigenvalues -- 2.59197 2.60241 2.61289 2.61446 2.61633 Alpha virt. eigenvalues -- 2.62458 2.63273 2.63427 2.63501 2.64690 Alpha virt. eigenvalues -- 2.65203 2.66245 2.67430 2.67601 2.68884 Alpha virt. eigenvalues -- 2.69718 2.70307 2.70918 2.71267 2.72521 Alpha virt. eigenvalues -- 2.73532 2.73875 2.74771 2.75878 2.76106 Alpha virt. eigenvalues -- 2.76594 2.76724 2.77769 2.78304 2.78464 Alpha virt. eigenvalues -- 2.80010 2.80307 2.80585 2.81693 2.82068 Alpha virt. eigenvalues -- 2.82630 2.83047 2.84250 2.84978 2.85191 Alpha virt. eigenvalues -- 2.86604 2.88273 2.88589 2.90459 2.90630 Alpha virt. eigenvalues -- 2.90970 2.91860 2.92865 2.93029 2.93738 Alpha virt. eigenvalues -- 2.95140 2.96563 2.97018 2.97748 2.98838 Alpha virt. eigenvalues -- 3.00048 3.00683 3.01547 3.02229 3.05346 Alpha virt. eigenvalues -- 3.06418 3.06846 3.07766 3.08150 3.08923 Alpha virt. eigenvalues -- 3.10330 3.12981 3.13619 3.13859 3.17058 Alpha virt. eigenvalues -- 3.18114 3.18884 3.19560 3.19646 3.20808 Alpha virt. eigenvalues -- 3.23108 3.24011 3.25564 3.27125 3.30211 Alpha virt. eigenvalues -- 3.34668 3.36173 3.37397 3.40676 3.42141 Alpha virt. eigenvalues -- 3.43277 3.47134 3.49478 3.52044 3.53660 Alpha virt. eigenvalues -- 3.54312 3.55097 3.57223 3.58313 3.61004 Alpha virt. eigenvalues -- 3.65793 3.67798 3.68858 3.69769 3.74474 Alpha virt. eigenvalues -- 3.77769 3.78973 3.80247 3.80587 3.82210 Alpha virt. eigenvalues -- 3.82818 3.84181 3.85633 3.88191 3.90959 Alpha virt. eigenvalues -- 3.92012 3.94587 3.95050 3.97337 3.97366 Alpha virt. eigenvalues -- 3.97746 3.98613 4.01065 4.01556 4.03300 Alpha virt. eigenvalues -- 4.04887 4.06070 4.07502 4.08902 4.12642 Alpha virt. eigenvalues -- 4.12939 4.14832 4.17347 4.19440 4.20110 Alpha virt. eigenvalues -- 4.23415 4.25101 4.36079 4.46305 4.47750 Alpha virt. eigenvalues -- 4.59594 4.61093 4.64934 4.80916 4.82327 Alpha virt. eigenvalues -- 4.84407 4.86190 4.88332 5.07068 5.09886 Alpha virt. eigenvalues -- 5.21532 5.43448 5.52435 5.73107 6.33928 Alpha virt. eigenvalues -- 6.38520 6.44674 6.51840 6.71144 6.80640 Alpha virt. eigenvalues -- 8.04002 17.30407 17.48574 17.53569 23.55817 Alpha virt. eigenvalues -- 23.58830 23.75445 23.76532 23.85357 23.85661 Alpha virt. eigenvalues -- 23.88159 23.90374 23.92351 23.93522 23.93763 Alpha virt. eigenvalues -- 23.94779 23.99289 24.00930 24.01081 24.04768 Alpha virt. eigenvalues -- 24.08037 24.08584 24.09280 24.15929 24.16925 Alpha virt. eigenvalues -- 24.44933 35.48381 35.53920 35.64314 35.68552 Alpha virt. eigenvalues -- 35.88316 50.01814 66.80075 66.83289 189.22224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.039487 0.000634 0.000006 -0.028659 -0.028398 0.011712 2 F 0.000634 8.999650 0.000138 -0.001078 -0.004527 0.000273 3 F 0.000006 0.000138 9.149805 0.000590 0.000577 0.000086 4 O -0.028659 -0.001078 0.000590 7.894644 0.005809 0.016081 5 N -0.028398 -0.004527 0.000577 0.005809 7.285538 0.093613 6 N 0.011712 0.000273 0.000086 0.016081 0.093613 7.017167 7 N -0.001143 -0.000380 0.000362 -0.003582 0.043669 -0.037025 8 N -0.135952 -0.000248 -0.000022 0.066319 0.000661 -0.007528 9 N 0.000042 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005289 -0.001782 0.000584 -0.000541 -0.081457 0.193717 11 C 0.011313 0.009261 -0.006469 -0.000539 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-0.024377 -0.134182 0.033840 -0.000565 28 C -5.520518 0.001050 -0.006503 -0.116301 0.017702 -0.000086 29 C 4.222278 -0.000459 0.011225 0.050154 0.016903 0.000008 30 C -11.399223 0.000090 0.008343 -0.049846 0.130598 0.000088 31 C 27.984540 -0.003429 -0.017124 0.249369 0.052502 0.000543 32 H -0.003429 0.474648 0.000267 -0.002464 -0.000360 -0.000001 33 H -0.017124 0.000267 0.490713 0.003547 0.005702 -0.000061 34 H 0.249369 -0.002464 0.003547 0.771475 0.042766 -0.001279 35 H 0.052502 -0.000360 0.005702 0.042766 0.717899 -0.000319 36 H 0.000543 -0.000001 -0.000061 -0.001279 -0.000319 0.441339 37 H 0.000174 -0.000005 0.000012 0.000918 -0.000064 -0.011324 38 H -0.000013 0.000003 0.000000 -0.000293 0.000017 0.001934 39 H -0.000078 -0.000034 0.000004 0.001705 0.000148 -0.000391 40 H -0.007120 0.000284 -0.000096 -0.063358 -0.006146 0.001717 41 H 0.039601 0.000501 -0.003638 -0.046537 -0.008582 0.000050 42 H 0.103535 -0.000010 -0.000315 0.000601 -0.000831 0.000000 43 H -0.468866 0.000004 0.000104 -0.000873 -0.001180 0.000000 44 H 0.250437 -0.000088 -0.017158 0.006063 -0.026431 0.000503 45 H -0.143530 -0.000951 0.003190 -0.005568 0.031487 0.001779 46 H -0.028150 -0.000083 0.000336 0.027416 0.019992 0.000010 47 H -0.018538 0.000022 -0.000394 -0.011411 -0.041901 0.000101 48 H 0.054692 0.000023 -0.001285 -0.008816 -0.006087 0.000438 37 38 39 40 41 42 1 S 0.036160 -0.001493 -0.000248 0.001751 -0.001606 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000051 0.000732 0.001409 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027427 -0.023820 4 O -0.000103 0.000034 0.000175 0.001752 0.011462 -0.000117 5 N -0.000130 0.000022 0.000163 -0.001319 0.004034 0.000309 6 N 0.000107 0.000012 0.000120 -0.002428 -0.011594 0.000318 7 N -0.000013 -0.000000 0.000001 -0.000050 0.001907 -0.000178 8 N -0.000773 -0.000684 -0.001446 0.013648 -0.005281 -0.000005 9 N 0.000114 -0.000167 0.000868 -0.000636 -0.000000 0.000000 10 C -0.000017 0.000003 -0.000045 0.001411 -0.004163 0.000002 11 C 0.000207 -0.000001 0.000066 -0.001296 -0.007714 0.000711 12 C 0.000833 -0.000221 0.000983 -0.018741 -0.001376 -0.002202 13 C 0.002331 0.000061 -0.002527 0.068727 0.027572 0.012943 14 C 0.000878 0.000152 0.003064 -0.025925 -0.007903 -0.003725 15 C -0.001674 0.000114 -0.000776 0.027685 0.018893 0.001884 16 C -0.027329 0.000909 -0.001016 0.001918 0.008711 0.002013 17 C -0.087902 0.022820 -0.000960 0.092429 0.003992 0.000039 18 C 0.031070 -0.016621 -0.002452 -0.030030 -0.004352 0.000008 19 C 0.016438 -0.089394 -0.100424 0.041760 0.000051 -0.000000 20 C -0.030560 0.034352 0.067487 -0.129234 -0.002911 0.000010 21 C 0.402185 -0.021848 0.030482 -0.024543 -0.000240 0.000002 22 C 0.036615 0.311796 0.068725 -0.042828 -0.000235 0.000000 23 C -0.012593 -0.010185 -0.020551 -0.093763 -0.000186 -0.000000 24 C -0.035569 0.053067 0.244139 0.139822 0.001067 -0.000007 25 C 0.012794 0.021132 0.004368 0.377716 0.000516 -0.000029 26 C 0.000382 -0.000053 -0.000868 -0.003598 -0.017289 0.098042 27 C 0.000083 0.000009 0.000066 0.005212 0.577423 -0.114157 28 C -0.000013 0.000002 -0.000002 0.004624 -0.214194 -0.223529 29 C 0.000001 -0.000000 -0.000013 -0.000262 -0.225288 0.591142 30 C 0.000004 0.000001 0.000017 0.000200 0.147261 -0.145884 31 C 0.000174 -0.000013 -0.000078 -0.007120 0.039601 0.103535 32 H -0.000005 0.000003 -0.000034 0.000284 0.000501 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000096 -0.003638 -0.000315 34 H 0.000918 -0.000293 0.001705 -0.063358 -0.046537 0.000601 35 H -0.000064 0.000017 0.000148 -0.006146 -0.008582 -0.000831 36 H -0.011324 0.001934 -0.000391 0.001717 0.000050 0.000000 37 H 0.550595 -0.028052 0.003924 -0.007808 0.000005 0.000000 38 H -0.028052 0.498314 -0.004409 0.004783 -0.000001 0.000000 39 H 0.003924 -0.004409 0.501372 -0.031898 -0.000090 0.000000 40 H -0.007808 0.004783 -0.031898 0.581030 0.003130 -0.000004 41 H 0.000005 -0.000001 -0.000090 0.003130 0.515461 -0.006272 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006272 0.487957 43 H -0.000000 0.000000 -0.000000 0.000011 0.003842 -0.020113 44 H -0.000004 -0.000018 -0.000025 0.000061 0.002140 -0.000007 45 H -0.001783 0.000137 0.000131 -0.003942 -0.002049 -0.000217 46 H 0.000176 -0.000042 0.000486 -0.009381 -0.008895 -0.000033 47 H -0.000264 0.000027 -0.000141 0.004293 0.001907 0.000164 48 H -0.000050 0.000003 -0.000008 0.000684 0.003848 -0.000590 43 44 45 46 47 48 1 S 0.000141 -0.019330 -0.106312 0.013618 -0.024271 -0.017833 2 F -0.016373 -0.014956 -0.002208 -0.001989 0.002058 -0.002690 3 F 0.001630 -0.000046 -0.000104 0.000044 -0.000120 -0.000479 4 O -0.000240 0.007852 0.001708 0.008344 -0.000782 0.001462 5 N -0.001865 -0.079082 0.043781 -0.003576 0.000665 0.002282 6 N -0.000734 -0.000596 -0.012567 0.001564 -0.000201 -0.000867 7 N -0.000033 0.002181 0.007543 -0.000012 0.000047 0.000236 8 N -0.000081 -0.004979 0.017628 0.019776 -0.008135 0.014143 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000111 -0.020960 -0.012859 -0.000624 0.000252 0.000142 11 C 0.002471 -0.029330 0.037867 0.001587 -0.001260 -0.005067 12 C -0.003639 0.475347 0.460929 0.017736 -0.017980 -0.035995 13 C 0.014428 -0.082327 -0.201901 -0.098212 0.025534 -0.078579 14 C -0.004906 -0.159263 0.167515 0.077852 -0.087552 -0.122983 15 C 0.003064 0.024881 -0.045061 0.381464 0.501029 0.463609 16 C -0.011203 0.089213 -0.002849 -0.040625 0.033309 -0.012452 17 C 0.000043 0.031173 0.115132 -0.027761 0.041356 0.010107 18 C -0.000766 -0.096568 -0.081929 0.052738 -0.107361 0.022912 19 C 0.000000 0.000062 0.001849 -0.000448 0.000100 -0.000029 20 C -0.000033 -0.005701 0.012964 0.009510 -0.003500 0.001006 21 C -0.000021 -0.003930 0.011596 0.005362 -0.003506 0.001344 22 C -0.000001 -0.000965 0.004028 0.001136 0.000398 -0.000056 23 C 0.000001 0.000387 0.001443 0.001492 -0.000487 -0.000315 24 C 0.000021 0.000279 0.004769 -0.008762 0.002164 -0.000844 25 C 0.000075 0.001358 -0.033976 0.007477 -0.003077 -0.004547 26 C 0.001820 -0.005393 -0.134969 -0.076002 0.046694 0.036316 27 C 0.087267 -0.007794 -0.008748 0.019857 0.002844 0.012789 28 C 0.097006 -0.012238 0.027589 0.002346 0.005320 -0.030911 29 C -0.206584 0.029464 -0.017307 0.004106 -0.000951 0.003779 30 C 0.784898 -0.047816 0.020484 -0.011369 -0.003199 0.053256 31 C -0.468866 0.250437 -0.143530 -0.028150 -0.018538 0.054692 32 H 0.000004 -0.000088 -0.000951 -0.000083 0.000022 0.000023 33 H 0.000104 -0.017158 0.003190 0.000336 -0.000394 -0.001285 34 H -0.000873 0.006063 -0.005568 0.027416 -0.011411 -0.008816 35 H -0.001180 -0.026431 0.031487 0.019992 -0.041901 -0.006087 36 H 0.000000 0.000503 0.001779 0.000010 0.000101 0.000438 37 H -0.000000 -0.000004 -0.001783 0.000176 -0.000264 -0.000050 38 H 0.000000 -0.000018 0.000137 -0.000042 0.000027 0.000003 39 H -0.000000 -0.000025 0.000131 0.000486 -0.000141 -0.000008 40 H 0.000011 0.000061 -0.003942 -0.009381 0.004293 0.000684 41 H 0.003842 0.002140 -0.002049 -0.008895 0.001907 0.003848 42 H -0.020113 -0.000007 -0.000217 -0.000033 0.000164 -0.000590 43 H 0.496451 -0.001464 0.000564 -0.000142 0.000253 -0.000436 44 H -0.001464 0.556603 -0.070501 -0.002594 0.003861 0.000012 45 H 0.000564 -0.070501 0.603876 0.003047 -0.005085 0.000202 46 H -0.000142 -0.002594 0.003047 0.501644 -0.035259 -0.030338 47 H 0.000253 0.003861 -0.005085 -0.035259 0.555682 -0.023221 48 H -0.000436 0.000012 0.000202 -0.030338 -0.023221 0.544532 Mulliken charges: 1 1 S -0.341989 2 F -0.124184 3 F -0.174930 4 O -0.031563 5 N 0.202477 6 N -0.028448 7 N -0.189151 8 N 0.423850 9 N -0.238867 10 C -0.043199 11 C -0.149625 12 C -1.254396 13 C 0.404703 14 C -0.058248 15 C -0.812672 16 C 0.341382 17 C -0.084816 18 C -0.561059 19 C -1.808617 20 C 0.835146 21 C -0.380172 22 C -0.654467 23 C 2.241502 24 C -0.732870 25 C 0.050232 26 C 0.919750 27 C -0.064674 28 C -0.503626 29 C 0.117417 30 C -0.254121 31 C -0.944445 32 H 0.201544 33 H 0.227704 34 H 0.344182 35 H 0.269544 36 H 0.319785 37 H 0.150028 38 H 0.223792 39 H 0.239907 40 H 0.129705 41 H 0.233719 42 H 0.240970 43 H 0.245573 44 H 0.227690 45 H 0.313184 46 H 0.205177 47 H 0.170519 48 H 0.156657 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341989 2 F -0.124184 3 F -0.174930 4 O 0.312619 5 N 0.202477 6 N -0.028448 7 N -0.189151 8 N 0.423850 9 N -0.238867 10 C 0.158345 11 C 0.078079 12 C -0.713522 13 C 0.404703 14 C 0.211296 15 C -0.280319 16 C 0.341382 17 C 0.234970 18 C -0.561059 19 C -1.808617 20 C 0.835146 21 C -0.230144 22 C -0.430675 23 C 2.241502 24 C -0.492962 25 C 0.179937 26 C 0.919750 27 C 0.169045 28 C -0.503626 29 C 0.358387 30 C -0.008548 31 C -0.944445 Electronic spatial extent (au): = 100230.1075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3894 Y= 0.9820 Z= -3.3279 Tot= 11.9062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.0132 YY= -197.4058 ZZ= -240.1153 XY= -92.0753 XZ= -84.9715 YZ= -4.4775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8316 YY= 17.4390 ZZ= -25.2706 XY= -92.0753 XZ= -84.9715 YZ= -4.4775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.0479 YYY= -5206.3301 ZZZ= -4015.4632 XYY= -959.9882 XXY= -1726.2992 XXZ= -1238.1039 XZZ= -968.4897 YZZ= -1562.4715 YYZ= -1205.2944 XYZ= -514.9633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4179.3135 YYYY= -96228.8879 ZZZZ= -60739.0384 XXXY= -2244.3807 XXXZ= -2870.5744 YYYX= -11329.7420 YYYZ= -27601.0361 ZZZX= -12216.1693 ZZZY= -24038.1312 XXYY= -16642.9234 XXZZ= -11136.6197 YYZZ= -21880.8211 XXYZ= -8570.0699 YYXZ= -4606.8428 ZZXY= -5068.6457 N-N= 3.101587389046D+03 E-N=-1.041099936012D+04 KE= 1.789720130317D+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 0.000953579 -0.000637246 0.000571065 2 9 0.000802049 -0.000250178 -0.000414360 3 9 0.003668861 -0.001159547 -0.002040489 4 8 0.003085594 -0.000119134 0.000853571 5 7 0.001132021 0.002204396 -0.002196700 6 7 0.000942716 0.001631735 -0.001375957 7 7 0.002414623 0.000094263 0.001420314 8 7 0.001907923 0.000036821 -0.000632269 9 7 0.001260420 -0.000754885 0.001091886 10 6 0.002753553 0.000187959 0.002100897 11 6 -0.005126446 -0.003056837 -0.000322739 12 6 -0.002549579 -0.001062240 -0.000209525 13 6 -0.002108935 0.000844291 -0.001023364 14 6 -0.000078069 0.000282617 0.000083391 15 6 0.000177953 0.000121662 -0.000209061 16 6 -0.001648895 0.000505606 0.000397464 17 6 -0.000191994 0.000088630 -0.000191544 18 6 -0.000418687 0.000259071 -0.000088674 19 6 -0.001935876 0.001212661 -0.001833202 20 6 -0.000441404 0.000118828 -0.000309532 21 6 -0.000609230 0.000462584 0.000941919 22 6 -0.000256900 0.000016010 0.001413777 23 6 -0.000111226 0.000063766 -0.000014385 24 6 0.001469700 -0.000600491 -0.000831729 25 6 0.000594204 -0.000181630 -0.000302889 26 6 -0.000148163 0.000256408 0.000391096 27 6 0.000550672 0.000092156 -0.000437092 28 6 -0.004618199 0.001483114 0.002749936 29 6 0.000633014 -0.000217295 -0.000375889 30 6 -0.000178115 -0.000022888 0.000237769 31 6 -0.000348063 0.000184324 -0.000097914 32 1 0.000261872 0.000065512 0.000176502 33 1 -0.000240105 -0.000151113 0.000332793 34 1 -0.001411304 -0.001455200 0.000679557 35 1 0.000431700 -0.000357805 0.000177332 36 1 -0.000299179 0.000182229 0.000040190 37 1 0.000194273 -0.000355775 0.000110675 38 1 -0.000497963 0.000226324 -0.000144508 39 1 -0.000162655 0.000047365 -0.000411065 40 1 0.000308899 -0.000269014 0.000114844 41 1 -0.000091576 -0.000135451 -0.000419369 42 1 -0.000414120 0.000170664 -0.000037010 43 1 0.000266741 -0.000025420 -0.000263329 44 1 0.000586883 -0.000236252 0.000554479 45 1 -0.000497708 0.000215287 -0.000369435 46 1 -0.000028766 -0.000347422 0.000059732 47 1 0.000192025 0.000364176 0.000069373 48 1 -0.000176118 -0.000022633 -0.000016533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126446 RMS 0.001135687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004445691 RMS 0.000705570 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=-6.95489088D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05056817 RMS(Int)= 0.00053500 Iteration 2 RMS(Cart)= 0.00091218 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00051 0.00000 -0.00171 -0.00170 3.31148 R2 3.26319 -0.00089 0.00000 -0.00284 -0.00284 3.26035 R3 2.58693 -0.00093 0.00000 -0.00182 -0.00182 2.58510 R4 2.55770 0.00435 0.00000 0.00800 0.00800 2.56569 R5 2.66805 0.00252 0.00000 0.00576 0.00576 2.67381 R6 1.83800 0.00140 0.00000 0.00265 0.00265 1.84065 R7 2.56879 0.00186 0.00000 0.00319 0.00319 2.57198 R8 2.55691 -0.00314 0.00000 -0.00600 -0.00600 2.55091 R9 2.74305 0.00233 0.00000 0.00612 0.00612 2.74916 R10 2.49699 0.00009 0.00000 0.00020 0.00021 2.49720 R11 2.57352 0.00016 0.00000 0.00064 0.00064 2.57416 R12 2.49332 0.00445 0.00000 0.00728 0.00728 2.50061 R13 2.45905 0.00067 0.00000 0.00106 0.00106 2.46011 R14 2.61489 0.00039 0.00000 0.00088 0.00088 2.61577 R15 2.18417 0.00183 0.00000 0.00140 0.00140 2.18557 R16 2.03936 0.00032 0.00000 0.00089 0.00089 2.04025 R17 2.03896 -0.00018 0.00000 -0.00048 -0.00048 2.03848 R18 2.95366 -0.00002 0.00000 -0.00008 -0.00008 2.95358 R19 2.06009 -0.00073 0.00000 -0.00210 -0.00210 2.05798 R20 2.05776 -0.00035 0.00000 -0.00099 -0.00099 2.05676 R21 2.97926 -0.00077 0.00000 -0.00301 -0.00301 2.97625 R22 2.89648 0.00079 0.00000 0.00270 0.00270 2.89918 R23 2.91430 -0.00004 0.00000 -0.00015 -0.00015 2.91415 R24 2.85422 -0.00020 0.00000 -0.00064 -0.00064 2.85358 R25 2.06305 -0.00058 0.00000 -0.00168 -0.00168 2.06137 R26 2.06083 0.00018 0.00000 0.00053 0.00053 2.06136 R27 2.06388 -0.00034 0.00000 -0.00099 -0.00099 2.06290 R28 2.06202 0.00001 0.00000 0.00003 0.00003 2.06205 R29 2.59034 0.00014 0.00000 0.00025 0.00025 2.59059 R30 2.03705 0.00015 0.00000 0.00043 0.00043 2.03748 R31 2.78457 -0.00022 0.00000 -0.00063 -0.00063 2.78394 R32 2.70245 -0.00110 0.00000 -0.00268 -0.00268 2.69977 R33 2.65241 0.00100 0.00000 0.00220 0.00220 2.65462 R34 2.65080 0.00120 0.00000 0.00264 0.00264 2.65344 R35 2.61941 -0.00030 0.00000 -0.00063 -0.00063 2.61878 R36 2.04715 -0.00027 0.00000 -0.00075 -0.00075 2.04640 R37 2.65128 0.00100 0.00000 0.00222 0.00222 2.65350 R38 2.04636 -0.00007 0.00000 -0.00019 -0.00019 2.04617 R39 2.64891 0.00084 0.00000 0.00185 0.00185 2.65076 R40 2.62189 -0.00038 0.00000 -0.00081 -0.00081 2.62108 R41 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R42 2.04434 -0.00007 0.00000 -0.00019 -0.00019 2.04415 R43 2.64279 0.00038 0.00000 0.00085 0.00085 2.64364 R44 2.63764 0.00019 0.00000 0.00046 0.00046 2.63809 R45 2.61740 -0.00029 0.00000 -0.00063 -0.00063 2.61677 R46 2.04179 -0.00017 0.00000 -0.00047 -0.00047 2.04132 R47 2.61778 -0.00038 0.00000 -0.00083 -0.00083 2.61695 R48 2.63077 -0.00035 0.00000 -0.00079 -0.00079 2.62998 R49 2.04514 0.00004 0.00000 0.00011 0.00011 2.04525 R50 2.61632 0.00006 0.00000 0.00014 0.00014 2.61646 R51 2.04592 -0.00011 0.00000 -0.00030 -0.00030 2.04562 A1 1.55778 0.00026 0.00000 0.00062 0.00063 1.55841 A2 1.88317 -0.00131 0.00000 -0.00815 -0.00815 1.87502 A3 1.90605 -0.00052 0.00000 -0.00289 -0.00289 1.90315 A4 2.10491 0.00184 0.00000 0.00774 0.00774 2.11266 A5 2.27221 -0.00132 0.00000 -0.00484 -0.00484 2.26736 A6 1.79120 0.00233 0.00000 0.00881 0.00881 1.80001 A7 1.79157 0.00108 0.00000 0.00606 0.00606 1.79763 A8 1.96913 -0.00096 0.00000 -0.00342 -0.00342 1.96572 A9 2.00717 -0.00250 0.00000 -0.01032 -0.01031 1.99685 A10 2.12380 0.00127 0.00000 0.00528 0.00528 2.12907 A11 2.15220 0.00123 0.00000 0.00505 0.00504 2.15724 A12 1.92879 -0.00039 0.00000 -0.00166 -0.00166 1.92713 A13 2.14953 -0.00016 0.00000 -0.00139 -0.00138 2.14814 A14 2.20485 0.00055 0.00000 0.00303 0.00303 2.20788 A15 1.98656 -0.00071 0.00000 -0.00273 -0.00273 1.98382 A16 1.90137 -0.00023 0.00000 -0.00477 -0.00477 1.89660 A17 1.84711 0.00068 0.00000 0.00732 0.00732 1.85444 A18 1.92397 0.00054 0.00000 0.00151 0.00150 1.92547 A19 1.90779 0.00007 0.00000 0.00220 0.00220 1.90999 A20 1.89370 -0.00035 0.00000 -0.00346 -0.00345 1.89025 A21 1.92020 0.00006 0.00000 -0.00235 -0.00239 1.91781 A22 1.92520 -0.00082 0.00000 -0.00839 -0.00842 1.91677 A23 1.86113 0.00063 0.00000 0.00820 0.00822 1.86935 A24 1.90342 -0.00002 0.00000 -0.00318 -0.00321 1.90021 A25 1.92298 -0.00037 0.00000 0.00044 0.00044 1.92342 A26 1.93079 0.00052 0.00000 0.00543 0.00545 1.93624 A27 1.95630 0.00042 0.00000 0.00088 0.00086 1.95716 A28 1.93655 -0.00117 0.00000 -0.00907 -0.00907 1.92748 A29 1.87902 0.00035 0.00000 0.00430 0.00430 1.88332 A30 1.91433 0.00049 0.00000 0.00084 0.00083 1.91516 A31 1.89446 -0.00036 0.00000 0.00057 0.00056 1.89502 A32 1.88083 0.00027 0.00000 0.00285 0.00286 1.88369 A33 1.93127 0.00037 0.00000 0.00302 0.00302 1.93428 A34 1.92321 -0.00047 0.00000 -0.00401 -0.00401 1.91920 A35 1.93229 0.00008 0.00000 0.00088 0.00087 1.93316 A36 1.89418 -0.00002 0.00000 -0.00088 -0.00088 1.89330 A37 1.89400 -0.00001 0.00000 0.00198 0.00197 1.89598 A38 1.88778 0.00005 0.00000 -0.00103 -0.00103 1.88675 A39 1.97859 0.00036 0.00000 0.00162 0.00161 1.98021 A40 2.12904 0.00093 0.00000 0.00368 0.00366 2.13271 A41 2.17538 -0.00129 0.00000 -0.00514 -0.00516 2.17022 A42 1.93100 -0.00014 0.00000 -0.00084 -0.00084 1.93016 A43 2.10483 -0.00024 0.00000 -0.00145 -0.00145 2.10338 A44 2.24704 0.00038 0.00000 0.00237 0.00237 2.24941 A45 1.98819 0.00048 0.00000 0.00203 0.00203 1.99022 A46 2.08930 -0.00013 0.00000 -0.00056 -0.00056 2.08874 A47 2.20555 -0.00035 0.00000 -0.00143 -0.00143 2.20412 A48 2.11680 -0.00040 0.00000 -0.00165 -0.00165 2.11516 A49 2.09713 -0.00008 0.00000 -0.00037 -0.00037 2.09676 A50 2.06924 0.00048 0.00000 0.00202 0.00202 2.07126 A51 2.11145 -0.00026 0.00000 -0.00102 -0.00102 2.11043 A52 2.09681 0.00039 0.00000 0.00217 0.00217 2.09898 A53 2.07475 -0.00013 0.00000 -0.00109 -0.00109 2.07366 A54 2.09447 -0.00057 0.00000 -0.00240 -0.00240 2.09207 A55 2.10013 -0.00029 0.00000 -0.00235 -0.00235 2.09777 A56 2.08854 0.00086 0.00000 0.00476 0.00476 2.09330 A57 2.09729 -0.00041 0.00000 -0.00171 -0.00171 2.09558 A58 2.10046 -0.00075 0.00000 -0.00306 -0.00306 2.09740 A59 2.08543 0.00115 0.00000 0.00476 0.00477 2.09020 A60 2.09596 -0.00081 0.00000 -0.00350 -0.00350 2.09246 A61 2.08851 0.00085 0.00000 0.00454 0.00454 2.09305 A62 2.09872 -0.00004 0.00000 -0.00104 -0.00104 2.09767 A63 2.10975 0.00000 0.00000 0.00015 0.00014 2.10989 A64 2.08190 0.00042 0.00000 0.00255 0.00255 2.08445 A65 2.09151 -0.00042 0.00000 -0.00270 -0.00270 2.08882 A66 2.09854 0.00071 0.00000 0.00274 0.00274 2.10128 A67 2.14909 -0.00000 0.00000 -0.00011 -0.00011 2.14898 A68 2.03548 -0.00070 0.00000 -0.00260 -0.00260 2.03288 A69 2.09446 -0.00001 0.00000 0.00004 0.00004 2.09449 A70 2.08738 0.00032 0.00000 0.00197 0.00196 2.08935 A71 2.10134 -0.00031 0.00000 -0.00199 -0.00199 2.09935 A72 2.06921 -0.00064 0.00000 -0.00249 -0.00249 2.06672 A73 2.07194 -0.00000 0.00000 0.00004 0.00004 2.07198 A74 2.14203 0.00064 0.00000 0.00245 0.00245 2.14448 A75 2.05912 -0.00043 0.00000 -0.00208 -0.00208 2.05704 A76 2.10117 0.00067 0.00000 0.00387 0.00387 2.10504 A77 2.12289 -0.00024 0.00000 -0.00179 -0.00179 2.12110 A78 2.08004 0.00006 0.00000 0.00029 0.00029 2.08033 A79 2.12038 -0.00040 0.00000 -0.00243 -0.00243 2.11795 A80 2.08277 0.00034 0.00000 0.00214 0.00214 2.08491 A81 2.08436 -0.00029 0.00000 -0.00125 -0.00125 2.08311 A82 2.04360 -0.00015 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00044 0.00000 0.00191 0.00191 2.15714 A84 3.13982 0.00009 0.00000 0.00490 0.00490 3.14471 A85 3.14455 -0.00010 0.00000 -0.00575 -0.00575 3.13881 D1 -0.00165 -0.00002 0.00000 -0.00209 -0.00209 -0.00374 D2 3.12088 0.00007 0.00000 0.00640 0.00643 3.12730 D3 0.00790 0.00001 0.00000 0.00098 0.00098 0.00888 D4 -3.10882 -0.00007 0.00000 -0.00233 -0.00232 -3.11114 D5 1.22354 0.00069 0.00000 0.04779 0.04780 1.27134 D6 -0.87706 0.00120 0.00000 0.05861 0.05859 -0.81847 D7 -2.97443 0.00065 0.00000 0.05184 0.05185 -2.92258 D8 -0.00166 -0.00000 0.00000 -0.00013 -0.00013 -0.00179 D9 3.13403 0.00001 0.00000 0.00082 0.00082 3.13485 D10 0.00036 0.00004 0.00000 0.00186 0.00186 0.00222 D11 -3.13525 0.00011 0.00000 0.00433 0.00432 -3.13093 D12 -3.13458 0.00002 0.00000 0.00074 0.00074 -3.13384 D13 0.01299 0.00008 0.00000 0.00321 0.00321 0.01620 D14 -1.65593 0.00004 0.00000 0.00381 0.00382 -1.65212 D15 2.47261 0.00001 0.00000 0.00737 0.00736 2.47997 D16 0.43949 0.00017 0.00000 0.00989 0.00989 0.44938 D17 1.47836 0.00006 0.00000 0.00500 0.00501 1.48337 D18 -0.67628 0.00003 0.00000 0.00857 0.00856 -0.66773 D19 -2.70940 0.00019 0.00000 0.01108 0.01108 -2.69832 D20 0.00249 -0.00005 0.00000 -0.00167 -0.00166 0.00083 D21 3.13688 -0.00001 0.00000 -0.00053 -0.00053 3.13635 D22 -0.00230 0.00007 0.00000 0.00276 0.00275 0.00045 D23 -3.13656 0.00004 0.00000 0.00161 0.00161 -3.13495 D24 0.00107 -0.00006 0.00000 -0.00266 -0.00267 -0.00160 D25 3.13645 -0.00014 0.00000 -0.00525 -0.00526 3.13119 D26 -0.00511 0.00002 0.00000 0.00261 0.00261 -0.00250 D27 -3.12704 -0.00010 0.00000 -0.00626 -0.00624 -3.13328 D28 0.01154 -0.00002 0.00000 -0.00184 -0.00184 0.00970 D29 3.13625 0.00001 0.00000 0.00023 0.00024 3.13648 D30 0.89708 0.00097 0.00000 0.06562 0.06562 0.96270 D31 3.01078 -0.00002 0.00000 0.05179 0.05179 3.06257 D32 -1.15004 0.00038 0.00000 0.05674 0.05675 -1.09329 D33 3.03938 0.00057 0.00000 0.05855 0.05855 3.09793 D34 -1.13009 -0.00042 0.00000 0.04472 0.04472 -1.08538 D35 0.99227 -0.00002 0.00000 0.04967 0.04967 1.04194 D36 -1.16377 0.00051 0.00000 0.05658 0.05659 -1.10719 D37 0.94993 -0.00048 0.00000 0.04276 0.04275 0.99269 D38 3.07230 -0.00008 0.00000 0.04771 0.04771 3.12001 D39 -1.06515 -0.00041 0.00000 -0.01986 -0.01984 -1.08499 D40 1.08164 -0.00032 0.00000 -0.02478 -0.02476 1.05688 D41 3.13583 -0.00045 0.00000 -0.02385 -0.02383 3.11200 D42 3.10738 0.00003 0.00000 -0.00969 -0.00970 3.09768 D43 -1.02902 0.00012 0.00000 -0.01461 -0.01462 -1.04364 D44 1.02518 -0.00000 0.00000 -0.01367 -0.01369 1.01149 D45 0.98976 0.00018 0.00000 -0.01160 -0.01161 0.97816 D46 3.13654 0.00026 0.00000 -0.01652 -0.01652 3.12002 D47 -1.09244 0.00014 0.00000 -0.01559 -0.01560 -1.10804 D48 -0.02107 -0.00009 0.00000 0.01924 0.01925 -0.00182 D49 3.13449 -0.00012 0.00000 0.01683 0.01684 -3.13186 D50 2.06234 0.00015 0.00000 0.02150 0.02150 2.08384 D51 -1.06528 0.00012 0.00000 0.01909 0.01909 -1.04620 D52 -2.11483 0.00022 0.00000 0.02134 0.02133 -2.09350 D53 1.04073 0.00019 0.00000 0.01893 0.01891 1.05964 D54 1.02280 -0.00029 0.00000 0.00431 0.00431 1.02711 D55 3.11773 -0.00038 0.00000 0.00256 0.00256 3.12028 D56 -1.07784 -0.00057 0.00000 -0.00074 -0.00075 -1.07859 D57 -1.13648 0.00056 0.00000 0.01476 0.01477 -1.12172 D58 0.95844 0.00047 0.00000 0.01301 0.01301 0.97145 D59 3.04606 0.00028 0.00000 0.00971 0.00971 3.05577 D60 3.09591 0.00017 0.00000 0.01053 0.01053 3.10644 D61 -1.09235 0.00007 0.00000 0.00877 0.00877 -1.08357 D62 0.99527 -0.00011 0.00000 0.00547 0.00547 1.00074 D63 2.32084 0.00009 0.00000 0.02674 0.02674 2.34758 D64 -0.84203 0.00022 0.00000 0.03630 0.03630 -0.80573 D65 -1.79154 0.00017 0.00000 0.02215 0.02215 -1.76939 D66 1.32878 0.00029 0.00000 0.03171 0.03171 1.36049 D67 0.26774 0.00017 0.00000 0.02494 0.02494 0.29268 D68 -2.89512 0.00029 0.00000 0.03450 0.03449 -2.86063 D69 -0.01251 -0.00000 0.00000 0.00020 0.00020 -0.01231 D70 -3.13589 -0.00003 0.00000 -0.00205 -0.00205 -3.13794 D71 3.10163 0.00007 0.00000 0.00378 0.00379 3.10541 D72 -0.02175 0.00004 0.00000 0.00153 0.00153 -0.02022 D73 2.84466 0.00006 0.00000 0.00599 0.00599 2.85065 D74 -0.30087 0.00008 0.00000 0.00680 0.00681 -0.29406 D75 -0.31610 0.00010 0.00000 0.00838 0.00838 -0.30772 D76 2.82156 0.00012 0.00000 0.00920 0.00920 2.83075 D77 3.12484 0.00003 0.00000 0.00162 0.00162 3.12645 D78 -0.03777 0.00012 0.00000 0.00564 0.00564 -0.03213 D79 -0.01288 0.00002 0.00000 0.00082 0.00082 -0.01206 D80 3.10769 0.00010 0.00000 0.00485 0.00485 3.11254 D81 -3.12658 -0.00004 0.00000 -0.00223 -0.00223 -3.12881 D82 0.00836 -0.00006 0.00000 -0.00307 -0.00307 0.00529 D83 0.01118 -0.00003 0.00000 -0.00145 -0.00144 0.00974 D84 -3.13706 -0.00005 0.00000 -0.00229 -0.00229 -3.13935 D85 0.00566 0.00001 0.00000 0.00067 0.00066 0.00632 D86 3.13677 0.00004 0.00000 0.00185 0.00185 3.13862 D87 -3.11518 -0.00008 0.00000 -0.00334 -0.00334 -3.11852 D88 0.01594 -0.00005 0.00000 -0.00216 -0.00216 0.01378 D89 -3.14106 -0.00002 0.00000 -0.00092 -0.00092 3.14121 D90 0.00347 -0.00003 0.00000 -0.00155 -0.00155 0.00192 D91 0.01094 -0.00004 0.00000 -0.00206 -0.00206 0.00889 D92 -3.12771 -0.00006 0.00000 -0.00269 -0.00269 -3.13040 D93 3.13940 0.00001 0.00000 0.00030 0.00030 3.13970 D94 -0.00110 0.00005 0.00000 0.00206 0.00206 0.00096 D95 -0.00514 0.00002 0.00000 0.00094 0.00094 -0.00420 D96 3.13755 0.00006 0.00000 0.00270 0.00270 3.14025 D97 -0.00230 0.00001 0.00000 0.00057 0.00057 -0.00172 D98 -3.13720 0.00003 0.00000 0.00140 0.00140 -3.13580 D99 3.13820 -0.00003 0.00000 -0.00119 -0.00119 3.13701 D100 0.00329 -0.00001 0.00000 -0.00037 -0.00037 0.00293 D101 -3.13100 -0.00002 0.00000 -0.00122 -0.00122 -3.13222 D102 0.00630 0.00009 0.00000 0.00357 0.00357 0.00987 D103 -0.00249 0.00002 0.00000 0.00105 0.00105 -0.00144 D104 3.13481 0.00013 0.00000 0.00584 0.00584 3.14065 D105 -0.01061 0.00005 0.00000 0.00263 0.00262 -0.00798 D106 3.13023 0.00004 0.00000 0.00184 0.00184 3.13206 D107 -3.13870 0.00001 0.00000 0.00026 0.00026 -3.13844 D108 0.00214 -0.00000 0.00000 -0.00053 -0.00053 0.00161 D109 -3.14002 -0.00004 0.00000 -0.00157 -0.00157 -3.14159 D110 0.00173 -0.00002 0.00000 -0.00110 -0.00110 0.00063 D111 0.00590 -0.00015 0.00000 -0.00641 -0.00640 -0.00050 D112 -3.13554 -0.00013 0.00000 -0.00594 -0.00593 -3.14147 D113 3.14136 0.00003 0.00000 0.00101 0.00101 -3.14081 D114 -0.00147 0.00004 0.00000 0.00165 0.00165 0.00018 D115 -0.00039 0.00001 0.00000 0.00054 0.00054 0.00015 D116 3.13997 0.00003 0.00000 0.00118 0.00118 3.14114 D117 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00004 D118 -3.14062 -0.00001 0.00000 -0.00048 -0.00048 -3.14111 D119 -3.14039 -0.00001 0.00000 -0.00064 -0.00063 -3.14103 D120 0.00222 -0.00003 0.00000 -0.00113 -0.00113 0.00109 D121 3.13997 -0.00002 0.00000 -0.00077 -0.00077 3.13920 D122 -0.00088 -0.00000 0.00000 0.00000 -0.00000 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00029 -0.00029 -0.00291 D124 3.13971 0.00001 0.00000 0.00048 0.00048 3.14020 Item Value Threshold Converged? Maximum Force 0.004446 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.192642 0.001800 NO RMS Displacement 0.050608 0.001200 NO Predicted change in Energy=-3.641179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963823 7.997292 6.725903 2 9 0 -1.972706 10.855631 2.753635 3 9 0 2.409060 9.284206 -0.060415 4 8 0 1.084550 8.416802 4.481133 5 7 0 1.095537 11.256528 5.083520 6 7 0 2.087954 11.074898 5.997043 7 7 0 2.646332 12.717852 4.555310 8 7 0 -0.487049 7.367421 6.500978 9 7 0 3.763476 4.134624 11.965586 10 6 0 2.992240 11.969886 5.639950 11 6 0 1.452965 12.243990 4.235374 12 6 0 -0.111698 10.445378 5.115915 13 6 0 -0.054875 9.198106 4.175726 14 6 0 -1.360673 8.342681 4.384665 15 6 0 -1.411813 7.121256 3.444674 16 6 0 -1.467880 7.886146 5.820051 17 6 0 -2.169449 7.288200 8.083413 18 6 0 -0.856234 7.025560 7.790496 19 6 0 2.983534 4.624496 11.266059 20 6 0 0.134582 6.418687 8.696199 21 6 0 -0.078710 6.375640 10.084007 22 6 0 0.848860 5.787498 10.929074 23 6 0 2.024145 5.231475 10.398756 24 6 0 2.253380 5.276888 9.015637 25 6 0 1.316944 5.865595 8.178779 26 6 0 0.081348 9.642467 2.713640 27 6 0 1.194944 9.259684 1.958355 28 6 0 1.315166 9.674561 0.642710 29 6 0 0.369919 10.469091 0.015819 30 6 0 -0.743791 10.859642 0.753399 31 6 0 -0.862338 10.444020 2.068783 32 1 0 3.920983 12.090283 6.177158 33 1 0 0.824918 12.580558 3.425495 34 1 0 0.912473 7.968771 5.328712 35 1 0 -2.218236 8.981989 4.170710 36 1 0 -2.712141 7.091634 8.994092 37 1 0 -0.968853 6.818366 10.513348 38 1 0 0.673833 5.763289 11.997346 39 1 0 3.159479 4.849995 8.603936 40 1 0 1.494649 5.893963 7.112136 41 1 0 1.958113 8.639964 2.406011 42 1 0 0.501089 10.772556 -1.014750 43 1 0 -1.517386 11.480123 0.319404 44 1 0 -0.961831 11.075170 4.857767 45 1 0 -0.230286 10.116762 6.146714 46 1 0 -0.548879 6.473191 3.603575 47 1 0 -2.318226 6.543074 3.633874 48 1 0 -1.422958 7.437121 2.400259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.993128 0.000000 3 F 8.750893 5.439497 0.000000 4 O 4.648043 4.275389 4.809612 0.000000 5 N 5.458795 3.873397 5.663520 2.902935 0.000000 6 N 5.960146 5.201610 6.324752 3.220291 1.361031 7 N 7.646502 5.296170 5.757702 4.576428 2.195322 8 N 2.565489 5.330795 7.423840 2.766026 4.431582 9 N 9.361144 12.764629 13.152084 9.029437 10.256814 10 C 7.241235 5.850050 6.328281 4.196015 2.101423 11 C 6.614015 3.982250 5.303606 3.852725 1.349884 12 C 4.088986 3.035132 5.873409 2.439073 1.454795 13 C 4.050596 2.906512 4.901355 1.414919 2.526784 14 C 2.858457 3.057738 5.903905 2.448247 3.874515 15 C 3.733984 3.838970 5.618102 2.997418 5.106182 16 C 1.752360 4.298325 7.180886 2.930733 4.298030 17 C 1.725304 6.416526 9.553466 4.983841 5.950387 18 C 2.553341 6.425413 8.797751 4.080941 5.388712 19 C 8.207303 11.655588 12.260993 8.001435 9.261327 20 C 3.996770 7.709813 9.490139 4.760429 6.113885 21 C 4.714923 8.797267 10.842419 6.075502 7.085676 22 C 6.089859 10.024221 11.637442 6.967405 8.008847 23 C 6.783761 10.298244 11.223504 6.785824 8.087973 24 C 6.313690 9.391211 9.922578 5.637992 7.249706 25 C 4.997994 8.071830 8.986875 4.498361 6.220273 26 C 5.298860 2.385897 3.638952 2.373331 3.041399 27 C 6.451239 3.635041 2.355867 2.662150 3.709976 28 C 7.624185 4.081792 1.357707 4.045816 4.719284 29 C 7.889794 3.623940 2.359631 4.966046 5.179591 30 C 6.985155 2.347593 3.617286 4.817292 4.721291 31 C 5.664935 1.367978 4.071940 3.703973 3.685388 32 H 8.028340 6.926793 7.004805 4.941287 3.142346 33 H 6.800998 3.354619 5.052426 4.303329 2.139004 34 H 4.120513 4.825893 5.745679 0.974029 3.301965 35 H 2.838052 2.361974 6.277390 3.365144 4.121630 36 H 2.455248 7.325145 10.631000 6.044645 6.865663 37 H 4.440103 8.804566 11.370801 6.569557 7.310404 38 H 6.783172 10.880364 12.680594 7.981434 8.840504 39 H 7.136338 9.830210 9.761984 5.833091 7.595845 40 H 4.944809 7.459037 7.985950 3.668117 5.747319 41 H 6.580269 4.525634 2.588756 2.262530 3.841809 42 H 8.923307 4.508579 2.601210 6.007889 6.146258 43 H 7.434078 2.553975 4.514786 5.785671 5.438213 44 H 4.119616 2.344662 6.225671 3.375863 2.077647 45 H 3.507112 3.885221 6.796156 2.718973 2.046278 46 H 4.231285 4.685666 5.484162 2.686228 5.270166 47 H 3.477383 4.415014 6.596120 3.975876 5.997657 48 H 4.625932 3.480418 4.914367 3.402559 5.303826 6 7 8 9 10 6 N 0.000000 7 N 2.256032 0.000000 8 N 4.542024 6.498525 0.000000 9 N 9.305819 11.394385 7.640672 0.000000 10 C 1.321459 1.362186 5.833482 10.099495 0.000000 11 C 2.207593 1.323264 5.716428 11.439250 2.101746 12 C 2.451765 3.617339 3.396044 10.087645 3.497595 13 C 3.381015 4.453001 2.990816 10.044927 4.371685 14 C 4.685915 5.935262 2.488600 10.071494 5.803466 15 C 5.864660 7.001710 3.202621 10.407186 6.908266 16 C 4.779479 6.470834 1.301832 8.899921 6.049963 17 C 6.067742 8.069719 2.311027 7.759890 7.384560 18 C 5.318068 7.425401 1.384204 6.865173 6.624346 19 C 8.376889 10.519044 6.501891 1.156556 9.252456 20 C 5.725504 7.945774 2.470934 5.392096 6.951451 21 C 6.593992 8.843981 3.740116 4.829584 7.776630 22 C 7.335998 9.585696 4.887621 3.507326 8.413728 23 C 7.316060 9.517291 5.105001 2.585209 8.305999 24 C 6.538821 8.684289 4.266589 3.505332 7.532423 25 C 5.700110 7.864491 2.885288 4.829253 6.820164 26 C 4.105979 4.407821 4.454531 11.379495 4.738510 27 C 4.517020 4.561757 5.200499 11.532921 4.912190 28 C 5.588115 5.132452 6.549059 12.841052 5.749218 29 C 6.252494 5.553914 7.239616 13.944125 6.384341 30 C 5.963298 5.422214 6.730245 13.829478 6.250517 31 C 4.953126 4.864555 5.408388 12.615599 5.471680 32 H 2.103199 2.156147 6.468465 9.839879 1.079653 33 H 3.236532 2.147762 6.193275 12.365358 3.158167 34 H 3.387690 5.114508 1.922107 8.177836 4.520091 35 H 5.124357 6.145617 3.321745 10.956181 6.183466 36 H 6.920231 8.948204 3.353015 7.714097 8.221166 37 H 6.918030 9.130811 4.078321 5.630844 8.122710 38 H 8.137356 10.374999 5.842170 3.492771 9.182230 39 H 6.833262 8.863288 4.904797 3.489593 7.714016 40 H 5.332685 7.377615 2.543957 5.639044 6.428605 41 H 4.340653 4.660719 4.936288 10.721142 4.755646 42 H 7.195471 6.277883 8.310086 14.939693 7.205864 43 H 6.737824 6.067241 7.495851 14.747115 6.991768 44 H 3.255632 3.976019 4.083255 11.000945 4.128802 45 H 2.512899 4.192036 2.783937 9.251777 3.751740 46 H 5.818701 7.078910 3.032889 9.694768 6.848358 47 H 6.748068 7.976450 3.500435 10.592693 7.853387 48 H 6.204577 7.006389 4.206742 11.371062 7.108835 11 12 13 14 15 11 C 0.000000 12 C 2.541363 0.000000 13 C 3.399199 1.562969 0.000000 14 C 4.812386 2.552646 1.574965 0.000000 15 C 5.922378 3.941210 2.586315 1.542101 0.000000 16 C 5.480268 2.980723 2.534093 1.510050 2.496120 17 C 7.244938 4.796682 4.836236 3.930239 4.703167 18 C 6.723340 4.404870 4.292865 3.686319 4.382236 19 C 10.479975 9.015954 8.967868 8.947101 9.312731 20 C 7.454612 5.393824 5.309966 4.952460 5.519371 21 C 8.425561 6.422290 6.547875 6.164023 6.812771 22 C 9.319702 7.510748 7.619493 7.364800 7.931317 23 C 9.353550 7.723667 7.666980 7.570065 7.983504 24 C 8.487171 6.893092 6.642945 6.626187 6.918884 25 C 7.500190 5.691798 5.386273 5.263163 5.606652 26 C 3.311334 2.540248 1.534181 2.561483 3.020007 27 C 3.762642 3.617093 2.546090 3.641299 3.684726 28 C 4.419071 4.758115 3.819191 4.789180 4.669773 29 C 4.704030 5.122840 4.370433 5.157847 5.112691 30 C 4.343536 4.427493 3.866217 4.461136 4.654541 31 C 3.646182 3.138228 2.577501 3.166587 3.638098 32 H 3.144084 4.482685 5.308283 6.719631 7.784370 33 H 1.078715 2.879889 3.574614 4.863787 5.899772 34 H 4.445786 2.688456 1.943296 2.489624 3.109693 35 H 4.911471 2.733573 2.174135 1.090828 2.154013 36 H 8.157222 5.748927 5.891938 4.963708 5.699804 37 H 8.643815 6.559132 6.831102 6.327544 7.089013 38 H 10.141733 8.360211 8.573606 8.291284 8.907424 39 H 8.756009 7.360381 6.989076 7.101611 7.257639 40 H 6.971395 5.223087 4.684110 4.646308 4.837773 41 H 4.073174 3.858395 2.737797 3.875279 3.839492 42 H 5.534889 6.169895 5.452434 6.206782 6.072697 43 H 4.974063 5.104231 4.713573 5.137553 5.364530 44 H 2.754043 1.089038 2.193427 2.801678 4.222885 45 H 3.318381 1.088393 2.181625 2.744076 4.203579 46 H 6.140739 4.272771 2.827818 2.182683 1.090823 47 H 6.861787 4.721566 3.530659 2.172367 1.091638 48 H 5.894453 4.259554 2.850439 2.182152 1.091191 16 17 18 19 20 16 C 0.000000 17 C 2.443879 0.000000 18 C 2.235480 1.370881 0.000000 19 C 7.753222 6.616479 5.708631 0.000000 20 C 3.604657 2.537739 1.473197 4.235544 0.000000 21 C 4.732097 3.034194 2.507416 3.720362 1.404763 22 C 5.989468 4.411358 3.780319 2.454173 2.427822 23 C 6.340825 5.213172 4.279994 1.428659 2.806888 24 C 5.555877 4.947305 3.772071 2.454209 2.427972 25 C 4.171507 3.766674 2.493789 3.721445 1.404142 26 C 3.890316 6.280376 5.788068 10.331825 6.796073 27 C 4.887733 7.261007 6.573622 10.550705 7.388787 28 C 6.143991 8.555776 7.926097 11.880326 8.766594 29 C 6.613488 9.036179 8.591097 12.944426 9.581761 30 C 5.919202 8.277488 8.014584 12.778342 9.142303 31 C 4.580547 6.916901 6.665126 11.543287 7.817915 32 H 6.844132 7.986687 7.146753 9.083706 7.269759 33 H 5.747028 7.659731 7.262060 11.376863 8.137908 34 H 2.431938 4.189248 3.174642 7.122188 3.787855 35 H 2.117600 4.263865 4.334226 9.817848 5.708443 36 H 3.500567 1.078188 2.213007 6.609790 2.940311 37 H 4.839031 2.750774 2.733045 4.582685 2.163179 38 H 6.874041 5.072325 4.651024 2.677004 3.408506 39 H 6.195215 5.883304 4.639043 2.677444 3.408711 40 H 3.796690 4.038921 2.695799 4.591667 2.152759 41 H 4.895032 7.148211 6.286455 9.781407 6.915620 42 H 7.676113 10.101934 9.665126 13.956341 10.648617 43 H 6.570863 8.847443 8.723387 13.677981 9.925615 44 H 3.369266 5.119011 5.001139 9.911777 6.133394 45 H 2.571769 3.938517 3.556594 8.167088 4.506524 46 H 2.784559 4.833160 4.234369 8.637666 5.138571 47 H 2.703017 4.513951 4.432575 9.488933 5.626622 48 H 3.449437 5.733905 5.435551 10.292252 6.565211 21 22 23 24 25 21 C 0.000000 22 C 1.385797 0.000000 23 C 2.414577 1.404170 0.000000 24 C 2.790576 2.427888 1.402722 0.000000 25 C 2.416173 2.790936 2.414651 1.387018 0.000000 26 C 8.063504 9.107316 9.071512 7.968135 6.757159 27 C 8.715855 9.625468 9.389058 8.172403 7.087199 28 C 10.097715 11.006178 10.743560 9.503981 8.443965 29 C 10.877776 11.884688 11.746253 10.559503 9.419285 30 C 10.373469 11.480746 11.505245 10.412240 9.182777 31 C 9.022728 10.154612 10.241624 9.201398 7.939980 32 H 7.994884 8.470167 8.274245 7.567048 7.038057 33 H 9.146220 10.121755 10.201644 9.307727 8.241755 34 H 5.112079 6.010495 5.868045 4.757907 3.565084 35 H 6.807181 8.080058 8.417405 7.562833 6.186600 36 H 2.938626 4.257424 5.278795 5.286791 4.289689 37 H 1.082910 2.130633 3.389601 3.873252 3.403359 38 H 2.145265 1.082787 2.159088 3.409127 3.873695 39 H 3.873510 3.409419 2.157751 1.082937 2.146425 40 H 3.396982 3.872646 3.394278 2.140039 1.081716 41 H 8.259990 9.055915 8.689426 7.421901 6.436852 42 H 11.952048 12.947072 12.778552 11.570719 10.452983 43 H 11.111842 12.270705 12.376647 11.327986 10.066088 44 H 7.083719 8.252202 8.588794 7.825953 6.584953 45 H 5.433346 6.540492 6.857722 6.150097 4.959397 46 H 6.498198 7.489111 7.371350 6.210814 4.978248 47 H 6.829911 7.988822 8.144944 7.173993 5.859146 48 H 7.872340 8.979036 8.984617 7.870533 6.585442 26 27 28 29 30 26 C 0.000000 27 C 1.398955 0.000000 28 C 2.410826 1.384737 0.000000 29 C 2.836338 2.432442 1.384833 0.000000 30 C 2.450493 2.787558 2.378229 1.391727 0.000000 31 C 1.396019 2.376395 2.714271 2.394524 1.384569 32 H 5.721063 5.765577 6.576938 7.293861 7.258909 33 H 3.113200 3.649332 4.053277 4.036237 3.544361 34 H 3.214130 3.620159 5.003048 5.896846 5.659844 35 H 2.801316 4.076938 5.040968 5.115969 4.168643 36 H 7.331740 8.334707 9.624774 10.075499 9.272611 37 H 8.361454 9.155870 10.526351 11.194561 10.565944 38 H 10.079001 10.643199 12.026517 12.876099 12.426135 39 H 8.193795 8.213921 9.489944 10.635395 10.629314 40 H 5.949410 6.162740 7.495239 8.517895 8.372701 41 H 2.149859 1.080220 2.143129 3.403099 3.867607 42 H 3.918440 3.407282 2.148369 1.082298 2.164177 43 H 3.415449 3.869528 3.374601 2.162468 1.082496 44 H 2.781752 4.044040 4.991305 5.058197 4.115803 45 H 3.479665 4.506463 5.733935 6.170271 5.468401 46 H 3.351638 3.675896 4.742378 5.448247 5.234735 47 H 4.026291 4.746546 5.652857 5.977462 5.422983 48 H 2.687879 3.220315 3.948726 4.253564 3.858377 31 32 33 34 35 31 C 0.000000 32 H 6.516831 0.000000 33 H 3.041759 4.171048 0.000000 34 H 4.461384 5.172799 4.989838 0.000000 35 H 2.897256 7.167798 4.771355 3.488398 0.000000 36 H 7.913291 8.770402 8.581861 5.228978 5.204075 37 H 9.190614 8.396794 9.309035 5.634117 6.816984 38 H 11.083566 9.189637 10.953293 7.027929 8.943172 39 H 9.496123 7.674042 9.593125 5.050039 8.102264 40 H 7.189841 6.719797 7.664883 2.797206 5.654503 41 H 3.365008 5.475318 4.225134 3.175853 4.546760 42 H 3.387483 8.071903 4.805155 6.947658 6.122896 43 H 2.136100 8.016323 4.042913 6.582323 4.643751 44 H 2.861239 5.158791 2.740450 3.658486 2.536140 45 H 4.139579 4.596602 3.819526 2.566883 3.023945 46 H 4.268644 7.625924 6.262505 2.710794 3.066344 47 H 4.448201 8.727402 6.809845 3.916951 2.499300 48 H 3.076623 8.029607 5.706050 3.783216 2.480641 36 37 38 39 40 36 H 0.000000 37 H 2.328491 0.000000 38 H 4.716870 2.452316 0.000000 39 H 6.297070 4.956154 4.304391 0.000000 40 H 4.761644 4.300186 4.955410 2.467184 0.000000 41 H 8.222615 8.809895 10.095461 7.363519 5.468358 42 H 11.137816 12.275723 13.944076 11.604434 9.530693 43 H 9.794717 11.222716 13.185521 11.595911 9.296169 44 H 6.003443 7.078561 9.047932 8.352951 6.161281 45 H 4.839273 5.521991 7.348473 6.728096 4.662560 46 H 5.841220 6.931124 8.512014 6.433529 4.101404 47 H 5.402594 7.015965 8.916735 7.587706 5.201698 48 H 6.727554 8.149312 9.965055 8.134959 5.752873 41 42 43 44 45 41 H 0.000000 42 H 4.286312 0.000000 43 H 4.949699 2.520884 0.000000 44 H 4.524092 6.059552 4.590139 0.000000 45 H 4.578523 7.228523 6.121513 1.764962 0.000000 46 H 3.523361 6.396554 6.065736 4.787666 4.454735 47 H 4.918502 6.888160 6.000126 4.886473 4.842014 48 H 3.588663 5.146783 4.548048 4.414452 4.758032 46 47 48 46 H 0.000000 47 H 1.770986 0.000000 48 H 1.772327 1.767096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2260874 0.0712051 0.0651610 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7478500101 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= 0.034387 -0.014640 0.018552 Rot= 1.000000 0.000572 0.000391 -0.000621 Ang= 0.11 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2871 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3528 3381. Error on total polarization charges = 0.01973 SCF Done: E(RB3LYP) = -1795.82368207 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.000859334 -0.000390343 -0.000382634 2 9 -0.000027391 -0.000415842 -0.000018857 3 9 0.001327781 -0.000493552 -0.000761413 4 8 0.002573604 0.002001450 -0.002664799 5 7 0.002603647 0.001066674 0.000725433 6 7 -0.000270701 -0.001272955 0.001393210 7 7 0.000933405 0.001514942 -0.000611775 8 7 -0.000688254 -0.000877675 0.000910725 9 7 0.000001794 -0.000198631 0.000249371 10 6 -0.002396863 -0.000337787 -0.001631572 11 6 -0.000329313 -0.000755851 0.000694563 12 6 -0.000420398 -0.000351813 -0.000548306 13 6 -0.000648927 0.000370997 -0.000035528 14 6 0.000536663 0.000029931 -0.000454816 15 6 -0.000254664 -0.000046438 -0.000115630 16 6 -0.002317646 0.001058686 0.000158313 17 6 0.000316128 0.000047318 -0.000239892 18 6 0.000226775 -0.000260294 0.000771602 19 6 0.000205712 0.000291420 -0.000364828 20 6 0.000068852 -0.000049971 -0.000074937 21 6 -0.000090130 0.000022763 -0.000171390 22 6 0.000278908 -0.000147492 0.000061188 23 6 -0.000345098 -0.000017763 0.000164233 24 6 0.000263250 -0.000172412 0.000149069 25 6 -0.000306787 0.000257035 0.000091204 26 6 -0.000112336 -0.000404379 0.000311283 27 6 0.000111113 -0.000167387 0.000042977 28 6 -0.001941192 0.000729328 0.001265221 29 6 0.000651216 -0.000235575 -0.000417367 30 6 -0.000172700 -0.000018278 0.000227721 31 6 -0.000392546 -0.000123053 0.000102598 32 1 -0.000196193 -0.000068694 -0.000092112 33 1 0.000419450 0.000327343 0.000087960 34 1 -0.000606161 -0.001164051 0.001510282 35 1 -0.000119165 0.000113461 -0.000136437 36 1 -0.000008003 0.000056450 -0.000091053 37 1 0.000026504 -0.000051115 -0.000029678 38 1 0.000008070 -0.000001747 -0.000080004 39 1 -0.000082961 0.000030796 0.000039110 40 1 0.000070449 -0.000102810 0.000048341 41 1 0.000091261 -0.000068695 0.000054865 42 1 -0.000129352 0.000045716 0.000054712 43 1 0.000040407 -0.000004942 -0.000046062 44 1 0.000188463 0.000248985 -0.000006638 45 1 0.000198941 0.000034774 -0.000186026 46 1 -0.000049334 -0.000028962 -0.000018403 47 1 -0.000069499 -0.000061210 -0.000001170 48 1 -0.000026115 0.000041650 0.000067346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664799 RMS 0.000701144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188052 RMS 0.000512742 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= -2.05D-04 DEPred=-3.64D-04 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5403D-01 Trust test= 5.63D-01 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00378 0.00648 Eigenvalues --- 0.00981 0.01106 0.01180 0.01291 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01708 0.01761 Eigenvalues --- 0.01948 0.02047 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02215 0.02233 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03987 0.04236 Eigenvalues --- 0.04625 0.05045 0.05346 0.05452 0.05577 Eigenvalues --- 0.05856 0.06467 0.07143 0.09671 0.12861 Eigenvalues --- 0.15375 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16469 Eigenvalues --- 0.17312 0.17719 0.18409 0.21986 0.22090 Eigenvalues --- 0.22361 0.22843 0.23372 0.23552 0.23682 Eigenvalues --- 0.23857 0.24489 0.24575 0.24754 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25367 0.26569 0.28295 0.28441 Eigenvalues --- 0.29476 0.30509 0.32039 0.33268 0.34572 Eigenvalues --- 0.34672 0.34700 0.34754 0.34782 0.34945 Eigenvalues --- 0.35359 0.35587 0.35645 0.35650 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36167 Eigenvalues --- 0.36260 0.37224 0.40914 0.41453 0.42170 Eigenvalues --- 0.42709 0.42773 0.43225 0.45154 0.45170 Eigenvalues --- 0.46261 0.46382 0.46432 0.46721 0.46947 Eigenvalues --- 0.47901 0.47938 0.48239 0.48779 0.50474 Eigenvalues --- 0.51008 0.51778 0.53132 0.53617 0.58336 Eigenvalues --- 0.61542 0.64233 1.30346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.33606150D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82144 0.17856 Iteration 1 RMS(Cart)= 0.05446201 RMS(Int)= 0.00069826 Iteration 2 RMS(Cart)= 0.00119211 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31148 -0.00090 0.00030 -0.00313 -0.00282 3.30866 R2 3.26035 0.00009 0.00051 -0.00186 -0.00135 3.25900 R3 2.58510 -0.00011 0.00033 -0.00139 -0.00106 2.58404 R4 2.56569 0.00161 -0.00143 0.00745 0.00602 2.57171 R5 2.67381 0.00087 -0.00103 0.00527 0.00425 2.67806 R6 1.84065 0.00196 -0.00047 0.00434 0.00386 1.84451 R7 2.57198 -0.00095 -0.00057 0.00093 0.00036 2.57233 R8 2.55091 0.00005 0.00107 -0.00397 -0.00290 2.54801 R9 2.74916 0.00089 -0.00109 0.00574 0.00465 2.75382 R10 2.49720 -0.00001 -0.00004 0.00010 0.00006 2.49726 R11 2.57416 -0.00008 -0.00011 0.00032 0.00020 2.57436 R12 2.50061 -0.00050 -0.00130 0.00440 0.00310 2.50371 R13 2.46011 0.00111 -0.00019 0.00193 0.00174 2.46185 R14 2.61577 0.00029 -0.00016 0.00103 0.00088 2.61664 R15 2.18557 0.00024 -0.00025 0.00107 0.00082 2.18640 R16 2.04025 -0.00022 -0.00016 0.00018 0.00002 2.04027 R17 2.03848 -0.00021 0.00009 -0.00072 -0.00064 2.03784 R18 2.95358 0.00019 0.00001 0.00044 0.00045 2.95404 R19 2.05798 -0.00000 0.00038 -0.00143 -0.00105 2.05693 R20 2.05676 -0.00021 0.00018 -0.00108 -0.00090 2.05586 R21 2.97625 0.00157 0.00054 0.00218 0.00271 2.97897 R22 2.89918 -0.00116 -0.00048 -0.00090 -0.00138 2.89780 R23 2.91415 0.00013 0.00003 0.00021 0.00024 2.91439 R24 2.85358 0.00141 0.00011 0.00266 0.00277 2.85635 R25 2.06137 0.00019 0.00030 -0.00077 -0.00047 2.06090 R26 2.06136 -0.00002 -0.00009 0.00031 0.00021 2.06157 R27 2.06290 0.00009 0.00018 -0.00049 -0.00031 2.06258 R28 2.06205 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59059 -0.00037 -0.00004 -0.00040 -0.00045 2.59014 R30 2.03748 -0.00008 -0.00008 0.00013 0.00005 2.03753 R31 2.78394 0.00017 0.00011 -0.00010 0.00002 2.78395 R32 2.69977 0.00003 0.00048 -0.00176 -0.00129 2.69849 R33 2.65462 -0.00006 -0.00039 0.00141 0.00101 2.65563 R34 2.65344 -0.00011 -0.00047 0.00163 0.00116 2.65460 R35 2.61878 0.00020 0.00011 -0.00014 -0.00003 2.61875 R36 2.04640 -0.00005 0.00013 -0.00061 -0.00048 2.04592 R37 2.65350 -0.00023 -0.00040 0.00114 0.00075 2.65424 R38 2.04617 -0.00008 0.00003 -0.00028 -0.00025 2.04592 R39 2.65076 -0.00012 -0.00033 0.00107 0.00074 2.65150 R40 2.62108 0.00024 0.00014 -0.00019 -0.00005 2.62104 R41 2.04645 -0.00010 -0.00000 -0.00019 -0.00019 2.04627 R42 2.04415 -0.00004 0.00003 -0.00020 -0.00017 2.04398 R43 2.64364 -0.00031 -0.00015 0.00009 -0.00006 2.64358 R44 2.63809 -0.00018 -0.00008 0.00003 -0.00005 2.63804 R45 2.61677 -0.00032 0.00011 -0.00090 -0.00079 2.61599 R46 2.04132 0.00013 0.00008 -0.00008 0.00001 2.04133 R47 2.61695 -0.00019 0.00015 -0.00082 -0.00068 2.61628 R48 2.62998 0.00032 0.00014 -0.00004 0.00010 2.63009 R49 2.04525 -0.00005 -0.00002 -0.00003 -0.00005 2.04520 R50 2.61646 0.00000 -0.00002 0.00011 0.00009 2.61655 R51 2.04562 -0.00001 0.00005 -0.00023 -0.00017 2.04545 A1 1.55841 0.00057 -0.00011 0.00183 0.00172 1.56013 A2 1.87502 -0.00020 0.00145 -0.00639 -0.00493 1.87009 A3 1.90315 0.00090 0.00052 0.00041 0.00093 1.90408 A4 2.11266 -0.00061 -0.00138 0.00362 0.00223 2.11489 A5 2.26736 -0.00028 0.00086 -0.00401 -0.00315 2.26421 A6 1.80001 -0.00172 -0.00157 0.00095 -0.00062 1.79939 A7 1.79763 -0.00158 -0.00108 -0.00043 -0.00151 1.79612 A8 1.96572 0.00078 0.00061 0.00018 0.00079 1.96651 A9 1.99685 0.00200 0.00184 -0.00101 0.00083 1.99768 A10 2.12907 -0.00105 -0.00094 0.00038 -0.00056 2.12851 A11 2.15724 -0.00095 -0.00090 0.00062 -0.00028 2.15696 A12 1.92713 0.00040 0.00030 0.00007 0.00037 1.92749 A13 2.14814 0.00030 0.00025 0.00058 0.00083 2.14897 A14 2.20788 -0.00070 -0.00054 -0.00069 -0.00124 2.20664 A15 1.98382 0.00099 0.00049 0.00129 0.00178 1.98560 A16 1.89660 -0.00038 0.00085 -0.00267 -0.00182 1.89477 A17 1.85444 -0.00050 -0.00131 0.00074 -0.00057 1.85386 A18 1.92547 0.00010 -0.00027 0.00403 0.00377 1.92923 A19 1.90999 -0.00043 -0.00039 -0.00174 -0.00213 1.90786 A20 1.89025 0.00019 0.00062 -0.00196 -0.00135 1.88890 A21 1.91781 -0.00079 0.00043 -0.00282 -0.00238 1.91543 A22 1.91677 0.00184 0.00150 0.00573 0.00725 1.92402 A23 1.86935 -0.00070 -0.00147 0.00004 -0.00142 1.86793 A24 1.90021 -0.00016 0.00057 -0.00105 -0.00047 1.89974 A25 1.92342 0.00123 -0.00008 0.00238 0.00229 1.92572 A26 1.93624 -0.00142 -0.00097 -0.00425 -0.00522 1.93101 A27 1.95716 -0.00042 -0.00015 0.00251 0.00232 1.95948 A28 1.92748 0.00219 0.00162 0.00762 0.00922 1.93671 A29 1.88332 -0.00071 -0.00077 -0.00376 -0.00451 1.87880 A30 1.91516 -0.00089 -0.00015 0.00121 0.00102 1.91618 A31 1.89502 0.00038 -0.00010 -0.00393 -0.00403 1.89099 A32 1.88369 -0.00058 -0.00051 -0.00422 -0.00472 1.87898 A33 1.93428 0.00009 -0.00054 0.00250 0.00196 1.93624 A34 1.91920 0.00003 0.00072 -0.00264 -0.00192 1.91728 A35 1.93316 -0.00010 -0.00016 0.00011 -0.00005 1.93311 A36 1.89330 -0.00005 0.00016 -0.00071 -0.00055 1.89275 A37 1.89598 0.00002 -0.00035 0.00150 0.00115 1.89713 A38 1.88675 0.00001 0.00018 -0.00081 -0.00063 1.88612 A39 1.98021 -0.00090 -0.00029 -0.00120 -0.00151 1.97869 A40 2.13271 -0.00037 -0.00065 0.00127 0.00058 2.13329 A41 2.17022 0.00127 0.00092 -0.00021 0.00067 2.17089 A42 1.93016 0.00021 0.00015 -0.00026 -0.00012 1.93004 A43 2.10338 -0.00017 0.00026 -0.00145 -0.00119 2.10220 A44 2.24941 -0.00004 -0.00042 0.00171 0.00129 2.25070 A45 1.99022 -0.00066 -0.00036 -0.00053 -0.00090 1.98932 A46 2.08874 0.00051 0.00010 0.00106 0.00116 2.08990 A47 2.20412 0.00015 0.00026 -0.00052 -0.00027 2.20386 A48 2.11516 -0.00010 0.00029 -0.00140 -0.00111 2.11405 A49 2.09676 0.00029 0.00007 0.00054 0.00060 2.09737 A50 2.07126 -0.00018 -0.00036 0.00086 0.00050 2.07176 A51 2.11043 0.00010 0.00018 -0.00040 -0.00022 2.11021 A52 2.09898 -0.00005 -0.00039 0.00130 0.00091 2.09989 A53 2.07366 -0.00004 0.00019 -0.00086 -0.00067 2.07299 A54 2.09207 0.00004 0.00043 -0.00154 -0.00111 2.09096 A55 2.09777 -0.00002 0.00042 -0.00165 -0.00123 2.09654 A56 2.09330 -0.00002 -0.00085 0.00320 0.00235 2.09565 A57 2.09558 0.00012 0.00030 -0.00083 -0.00052 2.09506 A58 2.09740 -0.00006 0.00055 -0.00222 -0.00167 2.09573 A59 2.09020 -0.00006 -0.00085 0.00305 0.00219 2.09239 A60 2.09246 0.00001 0.00062 -0.00234 -0.00171 2.09075 A61 2.09305 -0.00001 -0.00081 0.00304 0.00223 2.09528 A62 2.09767 -0.00000 0.00019 -0.00071 -0.00052 2.09715 A63 2.10989 0.00009 -0.00003 0.00039 0.00036 2.11025 A64 2.08445 0.00007 -0.00045 0.00209 0.00163 2.08608 A65 2.08882 -0.00016 0.00048 -0.00248 -0.00200 2.08682 A66 2.10128 -0.00022 -0.00049 0.00130 0.00079 2.10207 A67 2.14898 -0.00013 0.00002 -0.00039 -0.00039 2.14859 A68 2.03288 0.00036 0.00046 -0.00081 -0.00035 2.03252 A69 2.09449 -0.00026 -0.00001 -0.00087 -0.00087 2.09362 A70 2.08935 0.00013 -0.00035 0.00177 0.00142 2.09076 A71 2.09935 0.00013 0.00036 -0.00090 -0.00054 2.09880 A72 2.06672 -0.00026 0.00044 -0.00241 -0.00197 2.06476 A73 2.07198 -0.00005 -0.00001 -0.00011 -0.00011 2.07187 A74 2.14448 0.00031 -0.00044 0.00252 0.00208 2.14656 A75 2.05704 -0.00018 0.00037 -0.00184 -0.00147 2.05557 A76 2.10504 0.00023 -0.00069 0.00343 0.00274 2.10778 A77 2.12110 -0.00005 0.00032 -0.00159 -0.00127 2.11982 A78 2.08033 -0.00005 -0.00005 0.00017 0.00012 2.08045 A79 2.11795 -0.00004 0.00043 -0.00190 -0.00147 2.11648 A80 2.08491 0.00009 -0.00038 0.00173 0.00134 2.08625 A81 2.08311 -0.00014 0.00022 -0.00124 -0.00103 2.08208 A82 2.04293 0.00033 0.00012 0.00042 0.00054 2.04347 A83 2.15714 -0.00019 -0.00034 0.00083 0.00049 2.15763 A84 3.14471 -0.00034 -0.00087 -0.01006 -0.01093 3.13378 A85 3.13881 0.00026 0.00103 0.00655 0.00758 3.14639 D1 -0.00374 0.00015 0.00037 0.00670 0.00707 0.00333 D2 3.12730 -0.00019 -0.00115 -0.00702 -0.00817 3.11913 D3 0.00888 -0.00009 -0.00018 -0.00455 -0.00473 0.00415 D4 -3.11114 -0.00005 0.00041 -0.00453 -0.00412 -3.11526 D5 1.27134 0.00018 -0.00853 0.04550 0.03696 1.30830 D6 -0.81847 -0.00028 -0.01046 0.04497 0.03452 -0.78396 D7 -2.92258 0.00081 -0.00926 0.04680 0.03754 -2.88504 D8 -0.00179 -0.00006 0.00002 -0.00231 -0.00229 -0.00407 D9 3.13485 0.00004 -0.00015 0.00232 0.00218 3.13703 D10 0.00222 -0.00002 -0.00033 0.00137 0.00104 0.00326 D11 -3.13093 0.00011 -0.00077 0.00648 0.00571 -3.12521 D12 -3.13384 -0.00012 -0.00013 -0.00383 -0.00395 -3.13779 D13 0.01620 0.00001 -0.00057 0.00129 0.00072 0.01692 D14 -1.65212 0.00035 -0.00068 0.01300 0.01232 -1.63980 D15 2.47997 -0.00017 -0.00131 0.00889 0.00758 2.48755 D16 0.44938 0.00006 -0.00177 0.01211 0.01034 0.45972 D17 1.48337 0.00047 -0.00089 0.01873 0.01783 1.50120 D18 -0.66773 -0.00005 -0.00153 0.01462 0.01309 -0.65463 D19 -2.69832 0.00018 -0.00198 0.01783 0.01585 -2.68246 D20 0.00083 0.00012 0.00030 0.00256 0.00286 0.00369 D21 3.13635 0.00001 0.00010 0.00013 0.00022 3.13657 D22 0.00045 -0.00013 -0.00049 -0.00178 -0.00227 -0.00182 D23 -3.13495 -0.00002 -0.00029 0.00070 0.00041 -3.13454 D24 -0.00160 0.00008 0.00048 0.00018 0.00066 -0.00094 D25 3.13119 -0.00004 0.00094 -0.00514 -0.00420 3.12700 D26 -0.00250 -0.00015 -0.00047 -0.00692 -0.00737 -0.00987 D27 -3.13328 0.00020 0.00111 0.00714 0.00825 -3.12504 D28 0.00970 0.00007 0.00033 0.00333 0.00365 0.01335 D29 3.13648 0.00006 -0.00004 0.00381 0.00376 3.14025 D30 0.96270 -0.00108 -0.01172 -0.00071 -0.01242 0.95027 D31 3.06257 0.00060 -0.00925 0.00396 -0.00529 3.05728 D32 -1.09329 -0.00049 -0.01013 -0.00048 -0.01062 -1.10391 D33 3.09793 -0.00080 -0.01045 -0.00023 -0.01068 3.08725 D34 -1.08538 0.00088 -0.00798 0.00443 -0.00355 -1.08893 D35 1.04194 -0.00021 -0.00887 -0.00001 -0.00888 1.03307 D36 -1.10719 -0.00078 -0.01010 -0.00126 -0.01137 -1.11855 D37 0.99269 0.00090 -0.00763 0.00340 -0.00424 0.98845 D38 3.12001 -0.00019 -0.00852 -0.00104 -0.00956 3.11045 D39 -1.08499 0.00022 0.00354 0.01857 0.02210 -1.06289 D40 1.05688 0.00036 0.00442 0.02740 0.03183 1.08871 D41 3.11200 0.00047 0.00426 0.02436 0.02862 3.14062 D42 3.09768 0.00016 0.00173 0.01918 0.02091 3.11858 D43 -1.04364 0.00031 0.00261 0.02801 0.03064 -1.01300 D44 1.01149 0.00041 0.00244 0.02498 0.02742 1.03891 D45 0.97816 -0.00036 0.00207 0.01961 0.02167 0.99982 D46 3.12002 -0.00022 0.00295 0.02844 0.03140 -3.13177 D47 -1.10804 -0.00011 0.00278 0.02540 0.02818 -1.07986 D48 -0.00182 0.00028 -0.00344 -0.04780 -0.05124 -0.05306 D49 -3.13186 0.00008 -0.00301 -0.05881 -0.06182 3.08951 D50 2.08384 -0.00040 -0.00384 -0.04983 -0.05367 2.03017 D51 -1.04620 -0.00059 -0.00341 -0.06084 -0.06425 -1.11044 D52 -2.09350 -0.00071 -0.00381 -0.05236 -0.05617 -2.14967 D53 1.05964 -0.00091 -0.00338 -0.06336 -0.06674 0.99290 D54 1.02711 0.00092 -0.00077 0.01254 0.01177 1.03888 D55 3.12028 0.00094 -0.00046 0.01154 0.01108 3.13136 D56 -1.07859 0.00091 0.00013 0.00891 0.00904 -1.06955 D57 -1.12172 -0.00095 -0.00264 0.00015 -0.00248 -1.12420 D58 0.97145 -0.00094 -0.00232 -0.00084 -0.00317 0.96829 D59 3.05577 -0.00097 -0.00173 -0.00347 -0.00520 3.05056 D60 3.10644 0.00003 -0.00188 0.00684 0.00496 3.11140 D61 -1.08357 0.00005 -0.00157 0.00584 0.00427 -1.07930 D62 1.00074 0.00001 -0.00098 0.00321 0.00223 1.00297 D63 2.34758 -0.00003 -0.00477 0.01125 0.00646 2.35404 D64 -0.80573 -0.00042 -0.00648 -0.00401 -0.01050 -0.81623 D65 -1.76939 0.00032 -0.00396 0.02049 0.01654 -1.75285 D66 1.36049 -0.00006 -0.00566 0.00523 -0.00043 1.36006 D67 0.29268 -0.00006 -0.00445 0.01400 0.00955 0.30223 D68 -2.86063 -0.00045 -0.00616 -0.00126 -0.00741 -2.86804 D69 -0.01231 0.00004 -0.00004 0.00181 0.00177 -0.01054 D70 -3.13794 0.00005 0.00037 0.00127 0.00164 -3.13630 D71 3.10541 -0.00001 -0.00068 0.00173 0.00105 3.10646 D72 -0.02022 0.00000 -0.00027 0.00120 0.00092 -0.01930 D73 2.85065 0.00006 -0.00107 0.00725 0.00618 2.85683 D74 -0.29406 0.00005 -0.00122 0.00762 0.00641 -0.28765 D75 -0.30772 0.00003 -0.00150 0.00779 0.00630 -0.30142 D76 2.83075 0.00003 -0.00164 0.00817 0.00653 2.83728 D77 3.12645 0.00002 -0.00029 0.00171 0.00142 3.12787 D78 -0.03213 0.00002 -0.00101 0.00441 0.00340 -0.02873 D79 -0.01206 0.00002 -0.00015 0.00134 0.00119 -0.01087 D80 3.11254 0.00002 -0.00087 0.00404 0.00318 3.11572 D81 -3.12881 -0.00001 0.00040 -0.00193 -0.00154 -3.13034 D82 0.00529 -0.00003 0.00055 -0.00300 -0.00245 0.00283 D83 0.00974 -0.00002 0.00026 -0.00157 -0.00131 0.00843 D84 -3.13935 -0.00003 0.00041 -0.00264 -0.00223 -3.14158 D85 0.00632 -0.00001 -0.00012 0.00018 0.00006 0.00638 D86 3.13862 -0.00001 -0.00033 0.00089 0.00056 3.13918 D87 -3.11852 -0.00001 0.00060 -0.00251 -0.00191 -3.12043 D88 0.01378 -0.00001 0.00038 -0.00180 -0.00141 0.01237 D89 3.14121 -0.00003 0.00016 -0.00145 -0.00128 3.13993 D90 0.00192 -0.00001 0.00028 -0.00149 -0.00121 0.00070 D91 0.00889 -0.00002 0.00037 -0.00213 -0.00176 0.00712 D92 -3.13040 -0.00001 0.00048 -0.00217 -0.00169 -3.13210 D93 3.13970 0.00003 -0.00005 0.00122 0.00116 3.14086 D94 0.00096 0.00002 -0.00037 0.00219 0.00182 0.00278 D95 -0.00420 0.00002 -0.00017 0.00126 0.00109 -0.00311 D96 3.14025 0.00001 -0.00048 0.00224 0.00175 -3.14119 D97 -0.00172 -0.00000 -0.00010 0.00028 0.00018 -0.00154 D98 -3.13580 0.00001 -0.00025 0.00133 0.00108 -3.13472 D99 3.13701 0.00000 0.00021 -0.00069 -0.00048 3.13653 D100 0.00293 0.00002 0.00007 0.00036 0.00043 0.00335 D101 -3.13222 -0.00004 0.00022 -0.00372 -0.00351 -3.13573 D102 0.00987 -0.00010 -0.00064 -0.00266 -0.00330 0.00657 D103 -0.00144 0.00014 -0.00019 0.00657 0.00638 0.00494 D104 3.14065 0.00008 -0.00104 0.00764 0.00660 -3.13594 D105 -0.00798 -0.00013 -0.00047 -0.00011 -0.00058 -0.00857 D106 3.13206 0.00008 -0.00033 0.00542 0.00509 3.13715 D107 -3.13844 -0.00031 -0.00005 -0.01073 -0.01078 3.13397 D108 0.00161 -0.00011 0.00009 -0.00519 -0.00510 -0.00350 D109 -3.14159 -0.00006 0.00028 -0.00334 -0.00306 3.13854 D110 0.00063 -0.00008 0.00020 -0.00384 -0.00364 -0.00301 D111 -0.00050 0.00000 0.00114 -0.00441 -0.00327 -0.00377 D112 -3.14147 -0.00002 0.00106 -0.00491 -0.00385 3.13786 D113 -3.14081 -0.00005 -0.00018 -0.00130 -0.00149 3.14089 D114 0.00018 0.00002 -0.00029 0.00150 0.00121 0.00138 D115 0.00015 -0.00003 -0.00010 -0.00080 -0.00090 -0.00075 D116 3.14114 0.00004 -0.00021 0.00200 0.00179 -3.14025 D117 -0.00004 0.00006 -0.00000 0.00234 0.00233 0.00229 D118 -3.14111 0.00010 0.00009 0.00331 0.00340 -3.13771 D119 -3.14103 0.00000 0.00011 -0.00050 -0.00038 -3.14141 D120 0.00109 0.00004 0.00020 0.00048 0.00068 0.00177 D121 3.13920 0.00021 0.00014 0.00616 0.00630 -3.13769 D122 -0.00088 0.00000 0.00000 0.00074 0.00074 -0.00014 D123 -0.00291 0.00017 0.00005 0.00520 0.00525 0.00234 D124 3.14020 -0.00003 -0.00009 -0.00022 -0.00030 3.13989 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.291129 0.001800 NO RMS Displacement 0.054441 0.001200 NO Predicted change in Energy=-2.247418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.952303 7.998651 6.708747 2 9 0 -2.047412 10.734582 2.752381 3 9 0 2.406134 9.438265 -0.090758 4 8 0 1.124136 8.412798 4.430248 5 7 0 1.146048 11.237285 5.081420 6 7 0 2.156174 11.031873 5.970448 7 7 0 2.686226 12.713333 4.561664 8 7 0 -0.476043 7.366414 6.506910 9 7 0 3.709374 4.138690 12.027722 10 6 0 3.053807 11.935334 5.617811 11 6 0 1.485149 12.246363 4.253879 12 6 0 -0.065617 10.428427 5.116248 13 6 0 -0.026667 9.193824 4.158199 14 6 0 -1.331586 8.337179 4.378168 15 6 0 -1.390051 7.110993 3.444616 16 6 0 -1.449166 7.890638 5.817425 17 6 0 -2.171531 7.292758 8.074877 18 6 0 -0.856551 7.026808 7.794228 19 6 0 2.946323 4.630366 11.310341 20 6 0 0.124492 6.419221 8.710048 21 6 0 -0.106549 6.373023 10.095453 22 6 0 0.811978 5.785969 10.951062 23 6 0 1.995423 5.234702 10.433022 24 6 0 2.242727 5.281490 9.052666 25 6 0 1.314657 5.869120 8.205834 26 6 0 0.077964 9.654475 2.699322 27 6 0 1.205551 9.336539 1.934832 28 6 0 1.292644 9.763464 0.620872 29 6 0 0.300281 10.504003 0.001527 30 6 0 -0.830345 10.824944 0.747005 31 6 0 -0.915880 10.399173 2.061754 32 1 0 3.993185 12.041383 6.139345 33 1 0 0.839440 12.607348 3.469247 34 1 0 0.953634 7.928543 5.260395 35 1 0 -2.187579 8.976462 4.159172 36 1 0 -2.723759 7.100109 8.980682 37 1 0 -1.003795 6.810409 10.514725 38 1 0 0.622160 5.759382 12.016616 39 1 0 3.154037 4.856986 8.650361 40 1 0 1.506039 5.897490 7.141652 41 1 0 2.005276 8.757518 2.373079 42 1 0 0.405338 10.818112 -1.028817 43 1 0 -1.641948 11.398408 0.318010 44 1 0 -0.915374 11.066992 4.881857 45 1 0 -0.171678 10.084068 6.142759 46 1 0 -0.533186 6.455730 3.607567 47 1 0 -2.301434 6.541980 3.636752 48 1 0 -1.399105 7.421385 2.398589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894587 0.000000 3 F 8.776024 5.440399 0.000000 4 O 4.688329 4.273714 4.809843 0.000000 5 N 5.471145 3.984384 5.619227 2.898661 0.000000 6 N 5.986824 5.302308 6.272183 3.208874 1.361220 7 N 7.657101 5.440247 5.696451 4.577335 2.195680 8 N 2.563655 5.283015 7.491911 2.822768 4.432477 9 N 9.357817 12.754542 13.290654 9.092473 10.257281 10 C 7.263675 5.972849 6.264390 4.188340 2.101079 11 C 6.615166 4.125405 5.254473 3.854563 1.348351 12 C 4.095464 3.099856 5.848322 2.439030 1.457256 13 C 4.061168 2.904078 4.902234 1.417166 2.530481 14 C 2.858832 2.983812 5.929101 2.457438 3.878640 15 C 3.726006 3.747227 5.685603 2.997883 5.112456 16 C 1.750869 4.223791 7.222542 2.969646 4.298475 17 C 1.724588 6.339600 9.603947 5.039765 5.960404 18 C 2.552435 6.370711 8.867538 4.142517 5.394242 19 C 8.204499 11.637763 12.385183 8.059953 9.256988 20 C 3.995807 7.670287 9.579911 4.826005 6.117537 21 C 4.712830 8.758474 10.930150 6.145716 7.097223 22 C 6.087940 9.994161 11.738926 7.036952 8.017553 23 C 6.781565 10.275477 11.339690 6.847826 8.086537 24 C 6.313894 9.372038 10.045281 5.694127 7.241891 25 C 4.998311 8.044649 9.097447 4.556494 6.213500 26 C 5.291480 2.384674 3.640284 2.373255 3.052946 27 C 6.470546 3.633825 2.356854 2.662147 3.676601 28 C 7.628654 4.079507 1.360893 4.045249 4.700013 29 C 7.864025 3.623814 2.361975 4.966432 5.201763 30 C 6.930585 2.347541 3.619325 4.817128 4.781559 31 C 5.612848 1.367417 4.073380 3.703662 3.751315 32 H 8.056531 7.047557 6.936074 4.931438 3.141968 33 H 6.790564 3.514977 5.017095 4.312636 2.137799 34 H 4.166411 4.813550 5.746639 0.976073 3.319162 35 H 2.835709 2.256036 6.275138 3.370260 4.132182 36 H 2.453833 7.242829 10.680533 6.102122 6.877199 37 H 4.437800 8.760266 11.445938 6.642033 7.330748 38 H 6.779719 10.849207 12.779094 8.052675 8.853182 39 H 7.136337 9.817707 9.897203 5.879936 7.581397 40 H 4.947636 7.435736 8.102778 3.718109 5.734768 41 H 6.629592 4.525145 2.587391 2.264329 3.771290 42 H 8.893425 4.507817 2.605209 6.008627 6.169226 43 H 7.356419 2.555627 4.516217 5.785810 5.521681 44 H 4.111122 2.434476 6.197746 3.377617 2.078048 45 H 3.521531 3.928894 6.776349 2.721207 2.047621 46 H 4.224932 4.618744 5.586834 2.693257 5.277815 47 H 3.461601 4.292383 6.666632 3.982980 6.001507 48 H 4.617697 3.394518 4.974383 3.387814 5.313801 6 7 8 9 10 6 N 0.000000 7 N 2.256753 0.000000 8 N 4.544442 6.509491 0.000000 9 N 9.306931 11.415487 7.642989 0.000000 10 C 1.321491 1.362293 5.841693 10.114563 0.000000 11 C 2.207231 1.324907 5.721567 11.450509 2.101841 12 C 2.455639 3.619530 3.387967 10.078682 3.500448 13 C 3.380454 4.462008 3.009620 10.071831 4.374433 14 C 4.686278 5.943669 2.491160 10.077413 5.806471 15 C 5.859082 7.017837 3.205978 10.416738 6.909769 16 C 4.784271 6.475862 1.302754 8.902552 6.056086 17 C 6.094147 8.082270 2.310546 7.756170 7.409105 18 C 5.333220 7.438905 1.384668 6.863772 6.642388 19 C 8.373654 10.533121 6.501653 1.156991 9.261696 20 C 5.736697 7.961621 2.472171 5.390655 6.969241 21 C 6.621213 8.866901 3.741790 4.825679 7.808741 22 C 7.357505 9.608620 4.889508 3.502517 8.442988 23 C 7.317622 9.533098 5.105555 2.584945 8.318948 24 C 6.524910 8.694715 4.268429 3.508277 7.531913 25 C 5.688507 7.874288 2.887011 4.830724 6.820664 26 C 4.112961 4.430345 4.476592 11.429351 4.751372 27 C 4.479290 4.527183 5.254812 11.625540 4.871768 28 C 5.565295 5.116018 6.596935 12.945845 5.726090 29 C 6.273038 5.600779 7.264101 14.027419 6.416639 30 C 6.020504 5.521223 6.727813 13.876945 6.328060 31 C 5.011558 4.957828 5.399120 12.645439 5.546508 32 H 2.102913 2.156092 6.477996 9.859314 1.079664 33 H 3.236035 2.148308 6.198814 12.377487 3.157745 34 H 3.403078 5.136567 1.978324 8.231270 4.537935 35 H 5.135526 6.154688 3.321669 10.958657 6.193115 36 H 6.952267 8.961246 3.353012 7.709712 8.250368 37 H 6.961079 9.159678 4.080471 5.625052 8.167543 38 H 8.167528 10.401639 5.843412 3.486783 9.219544 39 H 6.804916 8.868961 4.906026 3.497273 7.701261 40 H 5.306249 7.382742 2.547407 5.641077 6.416637 41 H 4.258700 4.571878 5.018036 10.837420 4.661139 42 H 7.218090 6.328332 8.335361 15.033448 7.241563 43 H 6.819834 6.202477 7.477888 14.780308 7.101147 44 H 3.258937 3.972969 4.065475 10.975110 4.129169 45 H 2.519310 4.192912 2.758784 9.221869 3.755863 46 H 5.810073 7.101584 3.039539 9.709120 6.850814 47 H 6.743556 7.988605 3.499936 10.597830 7.854392 48 H 6.199501 7.026630 4.211101 11.383886 7.111086 11 12 13 14 15 11 C 0.000000 12 C 2.540364 0.000000 13 C 3.407747 1.563208 0.000000 14 C 4.819872 2.553577 1.576401 0.000000 15 C 5.940850 3.943836 2.589633 1.542228 0.000000 16 C 5.479710 2.974261 2.544569 1.511517 2.498312 17 C 7.246346 4.797998 4.853335 3.932172 4.699262 18 C 6.727658 4.400928 4.313395 3.689471 4.383016 19 C 10.484850 9.003115 8.989825 8.949636 9.318116 20 C 7.460858 5.387511 5.332973 4.956198 5.522423 21 C 8.435260 6.421874 6.573758 6.168142 6.813635 22 C 9.329636 7.507839 7.645900 7.369292 7.934189 23 C 9.359785 7.713024 7.690052 7.573348 7.988724 24 C 8.491862 6.878575 6.664256 6.630526 6.927798 25 C 7.504414 5.677849 5.407046 5.267346 5.614881 26 C 3.333872 2.541878 1.533450 2.557464 3.029823 27 C 3.731384 3.595761 2.545995 3.661376 3.737600 28 C 4.404609 4.742937 3.818082 4.799807 4.712323 29 C 4.745759 5.128349 4.370513 5.149088 5.120996 30 C 4.436227 4.453349 3.865578 4.430075 4.624263 31 C 3.739314 3.170762 2.576557 3.128962 3.598509 32 H 3.144398 4.485780 5.309683 6.721313 7.781358 33 H 1.078378 2.877401 3.588446 4.875842 5.931370 34 H 4.465328 2.703530 1.943389 2.483452 3.075435 35 H 4.918349 2.743523 2.171817 1.090581 2.150956 36 H 8.157297 5.751284 5.908831 4.965039 5.694464 37 H 8.656941 6.566109 6.858635 6.332124 7.087029 38 H 10.153116 8.359911 8.600645 8.295062 8.908144 39 H 8.758831 7.341463 7.007464 7.105222 7.268360 40 H 6.974801 5.205934 4.702765 4.651993 4.850567 41 H 3.997497 3.821716 2.739673 3.915573 3.922688 42 H 5.577882 6.175392 5.452529 6.197372 6.080934 43 H 5.097924 5.142837 4.713425 5.094344 5.312348 44 H 2.747323 1.088481 2.195960 2.806923 4.235670 45 H 3.314885 1.087915 2.179918 2.740582 4.195662 46 H 6.166265 4.275167 2.838470 2.184288 1.090936 47 H 6.874521 4.721468 3.532527 2.170955 1.091472 48 H 5.919581 4.266868 2.849799 2.182194 1.091145 16 17 18 19 20 16 C 0.000000 17 C 2.444455 0.000000 18 C 2.237218 1.370644 0.000000 19 C 7.753826 6.614302 5.706823 0.000000 20 C 3.606762 2.537367 1.473205 4.233705 0.000000 21 C 4.733635 3.031962 2.507105 3.719251 1.405298 22 C 5.991380 4.409556 3.780116 2.453554 2.428125 23 C 6.342154 5.211520 4.278858 1.427978 2.805727 24 C 5.559182 4.948428 3.772973 2.452776 2.428731 25 C 4.174895 3.767944 2.494755 3.719518 1.404754 26 C 3.894331 6.287649 5.808271 10.373948 6.826262 27 C 4.920639 7.299444 6.627190 10.633838 7.455399 28 C 6.166779 8.582954 7.972789 11.972807 8.830816 29 C 6.611726 9.033323 8.611349 13.015007 9.620534 30 C 5.890862 8.244563 8.005615 12.814838 9.150527 31 C 4.547769 6.883612 6.651137 11.564260 7.818069 32 H 6.852116 8.018693 7.169695 9.097158 7.292736 33 H 5.744477 7.650009 7.261148 11.382177 8.140643 34 H 2.466813 4.253491 3.241944 7.172909 3.855597 35 H 2.115200 4.262377 4.334330 9.817571 5.709257 36 H 3.500816 1.078217 2.213484 6.608840 2.940984 37 H 4.840441 2.747567 2.733059 4.581378 2.164006 38 H 6.874781 5.068852 4.649895 2.678663 3.408293 39 H 6.198229 5.884372 4.639602 2.677685 3.409146 40 H 3.802558 4.042549 2.698712 4.588899 2.154238 41 H 4.954611 7.218154 6.369794 9.889065 7.011573 42 H 7.673352 10.096812 9.685684 14.035655 10.689930 43 H 6.525733 8.792372 8.696067 13.699999 9.916598 44 H 3.354019 5.100799 4.980808 9.882725 6.110494 45 H 2.559092 3.940038 3.541643 8.134414 4.484394 46 H 2.789526 4.831320 4.237785 8.647061 5.144821 47 H 2.701958 4.503055 4.428019 9.490901 5.624813 48 H 3.451253 5.730047 5.437185 10.300090 6.569642 21 22 23 24 25 21 C 0.000000 22 C 1.385782 0.000000 23 C 2.414128 1.404565 0.000000 24 C 2.792481 2.430113 1.403115 0.000000 25 C 2.417521 2.792110 2.413772 1.386992 0.000000 26 C 8.093499 9.143048 9.111594 8.010878 6.795586 27 C 8.780648 9.698136 9.469329 8.257282 7.166614 28 C 10.159750 11.079907 10.829675 9.596139 8.526315 29 C 10.914113 11.933734 11.809112 10.628774 9.477433 30 C 10.379642 11.498316 11.534933 10.447854 9.208439 31 C 9.022484 10.163018 10.257951 9.221731 7.952759 32 H 8.036723 8.508989 8.292021 7.566220 7.038587 33 H 9.147039 10.124699 10.207172 9.317294 8.250139 34 H 5.188585 6.082300 5.924370 4.801038 3.612086 35 H 6.807937 8.081235 8.417806 7.564833 6.188432 36 H 2.936181 4.255679 5.278230 5.289474 4.292380 37 H 1.082657 2.130000 3.388928 3.874934 3.404735 38 H 2.144397 1.082656 2.160766 3.411689 3.874746 39 H 3.875317 3.411960 2.159383 1.082838 2.146005 40 H 3.398752 3.873728 3.392919 2.138724 1.081626 41 H 8.353484 9.156193 8.796193 7.533660 6.545291 42 H 11.990423 13.000205 12.848213 11.647595 10.516566 43 H 11.100016 12.271228 12.390932 11.349079 10.076324 44 H 7.061807 8.228499 8.561762 7.800081 6.560467 45 H 5.422166 6.523880 6.827812 6.112418 4.922524 46 H 6.502425 7.495663 7.380488 6.223635 4.990259 47 H 6.823555 7.985238 8.146241 7.181250 5.865609 48 H 7.874737 8.983778 8.992025 7.881550 6.595311 26 27 28 29 30 26 C 0.000000 27 C 1.398922 0.000000 28 C 2.409830 1.384320 0.000000 29 C 2.837115 2.433137 1.384475 0.000000 30 C 2.450829 2.787679 2.376916 1.391782 0.000000 31 C 1.395992 2.376083 2.712535 2.394697 1.384616 32 H 5.732367 5.724073 6.552509 7.326246 7.336449 33 H 3.145169 3.631344 4.050470 4.091434 3.657286 34 H 3.210099 3.620122 5.000704 5.891991 5.651762 35 H 2.779128 4.073166 5.025027 5.080241 4.111187 36 H 7.336887 8.371684 9.649423 10.067598 9.233246 37 H 8.386861 9.212877 10.577452 11.219206 10.561956 38 H 10.113351 10.713485 12.097323 12.921974 12.440813 39 H 8.239720 8.304295 9.592237 10.716112 10.674964 40 H 5.990711 6.247265 7.583658 8.582260 8.404165 41 H 2.150697 1.080224 2.142428 3.403156 3.867701 42 H 3.919215 3.408609 2.149667 1.082271 2.163447 43 H 3.416146 3.869583 3.372922 2.161569 1.082404 44 H 2.783053 4.022157 4.972979 5.060869 4.142803 45 H 3.479099 4.490235 5.721736 6.173639 5.486064 46 H 3.380884 3.757699 4.816130 5.485135 5.230788 47 H 4.028391 4.796356 5.691300 5.973392 5.372013 48 H 2.694228 3.266055 3.986368 4.258680 3.825628 31 32 33 34 35 31 C 0.000000 32 H 6.589576 0.000000 33 H 3.152495 4.170833 0.000000 34 H 4.453134 5.189111 5.011235 0.000000 35 H 2.835575 7.177511 4.777256 3.489705 0.000000 36 H 7.875519 8.809467 8.567496 5.296230 5.201455 37 H 9.183663 8.454398 9.308103 5.717493 6.818077 38 H 11.090199 9.239570 10.954423 7.103637 8.943359 39 H 9.523119 7.656691 9.605697 5.076229 8.103932 40 H 7.206677 6.703576 7.678093 2.823022 5.658451 41 H 3.365279 5.377761 4.169167 3.182727 4.562686 42 H 3.387146 8.108734 4.860286 6.942941 6.085238 43 H 2.136888 8.127489 4.189167 6.572989 4.573627 44 H 2.898097 5.159908 2.729018 3.672376 2.551685 45 H 4.160256 4.601866 3.812738 2.586732 3.037312 46 H 4.252849 7.622167 6.304414 2.666767 3.065187 47 H 4.390708 8.725172 6.832411 3.892845 2.492506 48 H 3.035487 8.025859 5.749053 3.739321 2.477824 36 37 38 39 40 36 H 0.000000 37 H 2.322819 0.000000 38 H 4.712709 2.450320 0.000000 39 H 6.299936 4.957749 4.307713 0.000000 40 H 4.766499 4.302361 4.956369 2.464700 0.000000 41 H 8.292840 8.895625 10.193118 7.479176 5.582857 42 H 11.126763 12.300435 13.993609 11.695164 9.601074 43 H 9.730754 11.199552 13.182648 11.628403 9.313002 44 H 5.983876 7.060844 9.024385 8.326217 6.139516 45 H 4.844681 5.524794 7.337253 6.683623 4.619518 46 H 5.838167 6.932251 8.516563 6.448361 4.118231 47 H 5.389569 7.004458 8.909658 7.598529 5.215030 48 H 6.721746 8.148695 9.967659 8.148122 5.767041 41 42 43 44 45 41 H 0.000000 42 H 4.287044 0.000000 43 H 4.949733 2.518346 0.000000 44 H 4.489748 6.061542 4.633190 0.000000 45 H 4.550753 7.232100 6.149544 1.763263 0.000000 46 H 3.642249 6.434847 6.039918 4.799335 4.441027 47 H 5.005320 6.883273 5.918941 4.893586 4.833459 48 H 3.657282 5.151784 4.494941 4.437462 4.755551 46 47 48 46 H 0.000000 47 H 1.770591 0.000000 48 H 1.773114 1.766522 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): 0.2275225 0.0709758 0.0645415 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 3101.2681416922 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= 0.025829 0.005557 -0.008322 Rot= 1.000000 -0.000171 0.000538 -0.000501 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1109 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2592 454. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82360284 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 0.000016914 0.000545579 -0.000222964 2 9 0.000244486 0.001110696 0.000022896 3 9 -0.000297662 0.000053831 0.000122212 4 8 -0.000552200 -0.000541938 0.000944312 5 7 0.001025825 -0.000097471 0.000877035 6 7 -0.000316426 -0.001628100 0.001094033 7 7 -0.000219492 0.000646972 -0.000781224 8 7 0.000027369 -0.000044945 -0.000559319 9 7 -0.000199608 0.000346316 -0.000646091 10 6 -0.002501819 0.000077328 -0.001452572 11 6 0.001180921 0.000534640 0.000495211 12 6 0.001100113 -0.000071508 -0.000429257 13 6 -0.001125411 -0.000165942 -0.000063609 14 6 0.000123166 0.000253238 0.000592743 15 6 0.000094558 -0.000027175 0.000178899 16 6 -0.000203254 -0.000709744 -0.000051202 17 6 -0.000068434 -0.000096008 -0.000192219 18 6 0.000599814 -0.000173776 -0.000097748 19 6 0.000288611 -0.000623337 0.001282221 20 6 0.000280671 -0.000066866 -0.000025449 21 6 0.000263167 -0.000246188 -0.000609481 22 6 0.000407504 -0.000105574 -0.000544169 23 6 0.000201169 0.000045181 -0.000217167 24 6 -0.000599024 0.000199849 0.000534971 25 6 -0.000575580 0.000293681 0.000165262 26 6 -0.000309926 -0.000832835 -0.000232036 27 6 0.000237235 0.000180944 0.000291971 28 6 0.000082856 0.000110196 -0.000012624 29 6 0.000441890 -0.000220868 -0.000239615 30 6 -0.000083578 0.000031715 0.000248646 31 6 -0.000066172 0.000194240 0.000031668 32 1 -0.000176879 -0.000077289 -0.000098477 33 1 0.000125197 0.000139286 -0.000276259 34 1 0.000499997 0.000885535 -0.000017257 35 1 0.000242652 -0.000268671 0.000261720 36 1 0.000053775 0.000005269 -0.000086302 37 1 -0.000085479 0.000116006 -0.000064226 38 1 0.000250829 -0.000103773 0.000022509 39 1 0.000014825 0.000011818 0.000218189 40 1 -0.000141996 0.000108216 -0.000029301 41 1 0.000047899 -0.000099183 0.000068723 42 1 0.000068736 -0.000038783 0.000078290 43 1 -0.000090833 -0.000002071 0.000062906 44 1 -0.000474955 0.000483931 -0.000598371 45 1 0.000209571 0.000027322 0.000094662 46 1 -0.000052938 0.000010088 -0.000121276 47 1 -0.000131079 -0.000159365 -0.000021999 48 1 0.000142996 -0.000010466 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501819 RMS 0.000485039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998531 RMS 0.000468177 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= 7.92D-05 DEPred=-2.25D-04 R=-3.53D-01 Trust test=-3.53D-01 RLast= 1.91D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00258 0.00553 0.00694 Eigenvalues --- 0.00957 0.01095 0.01174 0.01327 0.01498 Eigenvalues --- 0.01594 0.01638 0.01693 0.01761 0.01795 Eigenvalues --- 0.01952 0.02044 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02152 0.02156 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02319 0.02417 Eigenvalues --- 0.02470 0.02513 0.02551 0.03985 0.04368 Eigenvalues --- 0.04704 0.05308 0.05367 0.05427 0.05586 Eigenvalues --- 0.05856 0.06445 0.07181 0.09669 0.12694 Eigenvalues --- 0.14818 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16728 Eigenvalues --- 0.17336 0.17821 0.19313 0.21848 0.22047 Eigenvalues --- 0.22226 0.22575 0.23197 0.23537 0.23706 Eigenvalues --- 0.23746 0.24340 0.24664 0.24844 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25350 0.26473 0.27591 0.28292 0.28544 Eigenvalues --- 0.29336 0.30971 0.32154 0.33291 0.34564 Eigenvalues --- 0.34591 0.34684 0.34749 0.34928 0.34983 Eigenvalues --- 0.35367 0.35576 0.35646 0.35646 0.35675 Eigenvalues --- 0.35728 0.35773 0.35954 0.36115 0.36169 Eigenvalues --- 0.36268 0.36791 0.40792 0.41425 0.41873 Eigenvalues --- 0.42179 0.42732 0.43287 0.45166 0.45398 Eigenvalues --- 0.46160 0.46384 0.46437 0.46739 0.46963 Eigenvalues --- 0.47898 0.48010 0.48222 0.48844 0.49768 Eigenvalues --- 0.50935 0.51434 0.53168 0.53568 0.58672 Eigenvalues --- 0.61791 0.64255 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.98464242D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37319 0.34675 0.28006 Iteration 1 RMS(Cart)= 0.08876695 RMS(Int)= 0.00076246 Iteration 2 RMS(Cart)= 0.00222373 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30866 -0.00042 0.00224 -0.00504 -0.00280 3.30586 R2 3.25900 0.00036 0.00164 -0.00247 -0.00083 3.25817 R3 2.58404 0.00008 0.00117 -0.00207 -0.00090 2.58315 R4 2.57171 -0.00032 -0.00601 0.01102 0.00501 2.57672 R5 2.67806 -0.00005 -0.00427 0.00793 0.00365 2.68171 R6 1.84451 -0.00054 -0.00316 0.00590 0.00273 1.84724 R7 2.57233 -0.00123 -0.00112 0.00082 -0.00030 2.57204 R8 2.54801 0.00077 0.00350 -0.00564 -0.00214 2.54587 R9 2.75382 -0.00095 -0.00463 0.00770 0.00307 2.75688 R10 2.49726 0.00005 -0.00010 0.00019 0.00009 2.49734 R11 2.57436 -0.00007 -0.00031 0.00043 0.00012 2.57448 R12 2.50371 -0.00176 -0.00399 0.00587 0.00188 2.50560 R13 2.46185 -0.00023 -0.00139 0.00264 0.00125 2.46310 R14 2.61664 -0.00042 -0.00080 0.00119 0.00039 2.61704 R15 2.18640 -0.00068 -0.00091 0.00145 0.00054 2.18694 R16 2.04027 -0.00021 -0.00026 0.00014 -0.00013 2.04014 R17 2.03784 0.00017 0.00054 -0.00087 -0.00034 2.03750 R18 2.95404 -0.00063 -0.00026 -0.00033 -0.00059 2.95345 R19 2.05693 0.00078 0.00125 -0.00136 -0.00011 2.05682 R20 2.05586 0.00006 0.00084 -0.00154 -0.00070 2.05516 R21 2.97897 -0.00044 -0.00086 0.00195 0.00109 2.98005 R22 2.89780 -0.00026 0.00011 -0.00123 -0.00112 2.89668 R23 2.91439 0.00012 -0.00011 0.00044 0.00033 2.91472 R24 2.85635 -0.00096 -0.00156 0.00238 0.00082 2.85718 R25 2.06090 -0.00040 0.00076 -0.00171 -0.00095 2.05995 R26 2.06157 -0.00007 -0.00028 0.00042 0.00013 2.06170 R27 2.06258 0.00019 0.00047 -0.00059 -0.00011 2.06247 R28 2.06197 -0.00001 0.00004 -0.00011 -0.00007 2.06190 R29 2.59014 0.00036 0.00021 -0.00023 -0.00002 2.59012 R30 2.03753 -0.00010 -0.00015 0.00013 -0.00003 2.03751 R31 2.78395 0.00013 0.00017 -0.00007 0.00010 2.78405 R32 2.69849 0.00057 0.00156 -0.00223 -0.00067 2.69782 R33 2.65563 -0.00049 -0.00125 0.00179 0.00054 2.65617 R34 2.65460 -0.00079 -0.00147 0.00190 0.00043 2.65504 R35 2.61875 0.00033 0.00020 -0.00001 0.00019 2.61893 R36 2.04592 0.00009 0.00051 -0.00084 -0.00033 2.04560 R37 2.65424 -0.00069 -0.00109 0.00126 0.00017 2.65441 R38 2.04592 -0.00002 0.00021 -0.00043 -0.00022 2.04570 R39 2.65150 -0.00045 -0.00098 0.00132 0.00034 2.65184 R40 2.62104 0.00040 0.00026 -0.00004 0.00022 2.62125 R41 2.04627 -0.00007 0.00012 -0.00033 -0.00022 2.04605 R42 2.04398 0.00001 0.00016 -0.00030 -0.00014 2.04384 R43 2.64358 -0.00008 -0.00020 0.00016 -0.00004 2.64354 R44 2.63804 0.00043 -0.00010 0.00048 0.00038 2.63843 R45 2.61599 -0.00021 0.00067 -0.00150 -0.00083 2.61515 R46 2.04133 0.00012 0.00013 -0.00004 0.00009 2.04142 R47 2.61628 -0.00032 0.00066 -0.00151 -0.00085 2.61542 R48 2.63009 0.00038 0.00016 0.00016 0.00032 2.63041 R49 2.04520 -0.00008 0.00000 -0.00012 -0.00011 2.04508 R50 2.61655 -0.00005 -0.00009 0.00015 0.00006 2.61660 R51 2.04545 0.00004 0.00019 -0.00030 -0.00011 2.04534 A1 1.56013 -0.00054 -0.00126 0.00180 0.00055 1.56068 A2 1.87009 0.00014 0.00537 -0.00945 -0.00408 1.86601 A3 1.90408 0.00100 0.00023 0.00179 0.00201 1.90610 A4 2.11489 -0.00043 -0.00357 0.00526 0.00169 2.11658 A5 2.26421 -0.00058 0.00333 -0.00704 -0.00371 2.26050 A6 1.79939 -0.00199 -0.00208 -0.00067 -0.00275 1.79665 A7 1.79612 -0.00124 -0.00075 -0.00199 -0.00274 1.79338 A8 1.96651 -0.00001 0.00046 -0.00028 0.00018 1.96669 A9 1.99768 0.00200 0.00237 0.00065 0.00302 2.00070 A10 2.12851 -0.00104 -0.00112 -0.00058 -0.00171 2.12680 A11 2.15696 -0.00095 -0.00123 -0.00008 -0.00131 2.15565 A12 1.92749 0.00022 0.00024 0.00021 0.00045 1.92795 A13 2.14897 0.00014 -0.00013 0.00106 0.00094 2.14990 A14 2.20664 -0.00037 -0.00007 -0.00137 -0.00144 2.20521 A15 1.98560 0.00026 -0.00035 0.00165 0.00130 1.98690 A16 1.89477 -0.00018 0.00248 -0.00550 -0.00302 1.89175 A17 1.85386 -0.00010 -0.00169 0.00224 0.00054 1.85441 A18 1.92923 -0.00025 -0.00278 0.00455 0.00177 1.93100 A19 1.90786 0.00007 0.00072 -0.00126 -0.00054 1.90732 A20 1.88890 0.00021 0.00181 -0.00197 -0.00017 1.88874 A21 1.91543 0.00017 0.00216 -0.00515 -0.00299 1.91244 A22 1.92402 -0.00080 -0.00218 0.00488 0.00271 1.92672 A23 1.86793 0.00012 -0.00141 0.00042 -0.00101 1.86692 A24 1.89974 0.00064 0.00120 0.00034 0.00154 1.90128 A25 1.92572 -0.00114 -0.00156 0.00089 -0.00067 1.92504 A26 1.93101 0.00099 0.00175 -0.00141 0.00034 1.93136 A27 1.95948 0.00038 -0.00169 0.00266 0.00098 1.96046 A28 1.93671 -0.00043 -0.00324 0.00685 0.00361 1.94032 A29 1.87880 0.00006 0.00163 -0.00285 -0.00123 1.87758 A30 1.91618 -0.00051 -0.00087 -0.00107 -0.00193 1.91425 A31 1.89099 -0.00009 0.00237 -0.00465 -0.00228 1.88871 A32 1.87898 0.00063 0.00216 -0.00145 0.00070 1.87967 A33 1.93624 0.00010 -0.00207 0.00397 0.00190 1.93814 A34 1.91728 0.00013 0.00233 -0.00366 -0.00133 1.91595 A35 1.93311 -0.00005 -0.00021 0.00006 -0.00015 1.93296 A36 1.89275 -0.00008 0.00059 -0.00113 -0.00055 1.89220 A37 1.89713 -0.00011 -0.00127 0.00176 0.00049 1.89762 A38 1.88612 -0.00000 0.00068 -0.00110 -0.00042 1.88570 A39 1.97869 0.00061 0.00050 -0.00063 -0.00013 1.97856 A40 2.13329 0.00104 -0.00139 0.00375 0.00235 2.13563 A41 2.17089 -0.00165 0.00102 -0.00357 -0.00255 2.16834 A42 1.93004 0.00034 0.00031 0.00017 0.00048 1.93052 A43 2.10220 -0.00016 0.00115 -0.00246 -0.00131 2.10089 A44 2.25070 -0.00017 -0.00147 0.00233 0.00086 2.25156 A45 1.98932 -0.00040 -0.00001 -0.00110 -0.00110 1.98822 A46 2.08990 0.00014 -0.00057 0.00161 0.00103 2.09093 A47 2.20386 0.00025 0.00057 -0.00050 0.00006 2.20392 A48 2.11405 0.00024 0.00115 -0.00175 -0.00060 2.11345 A49 2.09737 0.00013 -0.00027 0.00090 0.00063 2.09800 A50 2.07176 -0.00036 -0.00088 0.00085 -0.00003 2.07173 A51 2.11021 0.00023 0.00042 -0.00032 0.00010 2.11031 A52 2.09989 -0.00023 -0.00118 0.00159 0.00041 2.10030 A53 2.07299 0.00000 0.00072 -0.00122 -0.00050 2.07249 A54 2.09096 0.00028 0.00137 -0.00198 -0.00061 2.09035 A55 2.09654 0.00014 0.00143 -0.00212 -0.00069 2.09586 A56 2.09565 -0.00042 -0.00280 0.00410 0.00130 2.09695 A57 2.09506 0.00013 0.00081 -0.00113 -0.00032 2.09474 A58 2.09573 0.00049 0.00190 -0.00265 -0.00075 2.09499 A59 2.09239 -0.00063 -0.00271 0.00378 0.00107 2.09346 A60 2.09075 0.00044 0.00205 -0.00292 -0.00087 2.08988 A61 2.09528 -0.00043 -0.00267 0.00389 0.00122 2.09649 A62 2.09715 -0.00001 0.00062 -0.00097 -0.00035 2.09680 A63 2.11025 0.00005 -0.00027 0.00060 0.00034 2.11059 A64 2.08608 -0.00021 -0.00174 0.00272 0.00098 2.08706 A65 2.08682 0.00016 0.00201 -0.00333 -0.00132 2.08550 A66 2.10207 -0.00149 -0.00126 -0.00023 -0.00148 2.10059 A67 2.14859 0.00138 0.00027 0.00152 0.00180 2.15039 A68 2.03252 0.00011 0.00095 -0.00129 -0.00033 2.03219 A69 2.09362 0.00008 0.00054 -0.00109 -0.00055 2.09307 A70 2.09076 -0.00008 -0.00144 0.00253 0.00109 2.09185 A71 2.09880 0.00000 0.00090 -0.00144 -0.00054 2.09826 A72 2.06476 0.00002 0.00193 -0.00356 -0.00163 2.06313 A73 2.07187 -0.00008 0.00006 -0.00023 -0.00017 2.07169 A74 2.14656 0.00006 -0.00199 0.00379 0.00180 2.14837 A75 2.05557 -0.00002 0.00150 -0.00286 -0.00135 2.05422 A76 2.10778 -0.00007 -0.00280 0.00505 0.00225 2.11003 A77 2.11982 0.00009 0.00130 -0.00219 -0.00089 2.11893 A78 2.08045 0.00012 -0.00016 0.00053 0.00038 2.08083 A79 2.11648 0.00004 0.00160 -0.00280 -0.00120 2.11528 A80 2.08625 -0.00016 -0.00144 0.00226 0.00082 2.08707 A81 2.08208 0.00072 0.00099 -0.00079 0.00020 2.08228 A82 2.04347 -0.00037 -0.00015 -0.00011 -0.00026 2.04321 A83 2.15763 -0.00035 -0.00084 0.00091 0.00007 2.15770 A84 3.13378 0.00068 0.00548 0.00211 0.00759 3.14137 A85 3.14639 -0.00025 -0.00314 0.00266 -0.00048 3.14590 D1 0.00333 -0.00013 -0.00384 0.00608 0.00223 0.00556 D2 3.11913 -0.00020 0.00332 -0.01253 -0.00923 3.10990 D3 0.00415 0.00011 0.00269 -0.00351 -0.00082 0.00333 D4 -3.11526 0.00004 0.00323 -0.00539 -0.00216 -3.11742 D5 1.30830 0.00003 -0.03655 0.05649 0.01993 1.32823 D6 -0.78396 -0.00036 -0.03804 0.05627 0.01823 -0.76573 D7 -2.88504 -0.00117 -0.03805 0.05493 0.01688 -2.86816 D8 -0.00407 0.00008 0.00147 -0.00175 -0.00028 -0.00435 D9 3.13703 0.00009 -0.00160 0.00487 0.00327 3.14031 D10 0.00326 -0.00006 -0.00117 0.00104 -0.00013 0.00314 D11 -3.12521 -0.00009 -0.00479 0.00791 0.00313 -3.12208 D12 -3.13779 -0.00007 0.00227 -0.00633 -0.00407 3.14133 D13 0.01692 -0.00010 -0.00135 0.00054 -0.00081 0.01611 D14 -1.63980 -0.00011 -0.00879 0.01790 0.00911 -1.63068 D15 2.48755 0.00016 -0.00682 0.01501 0.00819 2.49575 D16 0.45972 0.00006 -0.00925 0.01883 0.00958 0.46931 D17 1.50120 -0.00011 -0.01258 0.02605 0.01347 1.51467 D18 -0.65463 0.00017 -0.01060 0.02315 0.01255 -0.64209 D19 -2.68246 0.00007 -0.01304 0.02698 0.01393 -2.66853 D20 0.00369 -0.00008 -0.00133 0.00194 0.00062 0.00431 D21 3.13657 0.00002 0.00001 0.00037 0.00038 3.13695 D22 -0.00182 0.00004 0.00065 -0.00135 -0.00070 -0.00252 D23 -3.13454 -0.00006 -0.00071 0.00025 -0.00046 -3.13500 D24 -0.00094 0.00001 0.00034 0.00013 0.00047 -0.00047 D25 3.12700 0.00005 0.00410 -0.00700 -0.00289 3.12411 D26 -0.00987 0.00011 0.00389 -0.00690 -0.00301 -0.01289 D27 -3.12504 0.00014 -0.00342 0.01205 0.00861 -3.11642 D28 0.01335 -0.00003 -0.00178 0.00416 0.00238 0.01574 D29 3.14025 -0.00005 -0.00243 0.00430 0.00187 -3.14107 D30 0.95027 0.00018 -0.01059 0.01507 0.00448 0.95475 D31 3.05728 -0.00030 -0.01119 0.01811 0.00692 3.06420 D32 -1.10391 0.00062 -0.00924 0.01715 0.00792 -1.09599 D33 3.08725 -0.00005 -0.00970 0.01250 0.00280 3.09005 D34 -1.08893 -0.00054 -0.01030 0.01555 0.00525 -1.08368 D35 1.03307 0.00038 -0.00835 0.01459 0.00624 1.03930 D36 -1.11855 0.00009 -0.00872 0.01206 0.00334 -1.11522 D37 0.98845 -0.00039 -0.00932 0.01510 0.00578 0.99423 D38 3.11045 0.00053 -0.00737 0.01414 0.00677 3.11722 D39 -1.06289 -0.00033 -0.00830 -0.05633 -0.06462 -1.12751 D40 1.08871 -0.00103 -0.01302 -0.05071 -0.06373 1.02498 D41 3.14062 -0.00048 -0.01126 -0.05034 -0.06160 3.07902 D42 3.11858 -0.00044 -0.01039 -0.05319 -0.06358 3.05500 D43 -1.01300 -0.00115 -0.01511 -0.04758 -0.06269 -1.07569 D44 1.03891 -0.00059 -0.01335 -0.04721 -0.06056 0.97835 D45 0.99982 -0.00007 -0.01033 -0.05364 -0.06396 0.93586 D46 -3.13177 -0.00077 -0.01505 -0.04802 -0.06307 3.08835 D47 -1.07986 -0.00022 -0.01330 -0.04765 -0.06094 -1.14080 D48 -0.05306 0.00052 0.02673 0.01211 0.03883 -0.01423 D49 3.08951 0.00098 0.03403 0.00947 0.04350 3.13301 D50 2.03017 0.00016 0.02762 0.00665 0.03426 2.06443 D51 -1.11044 0.00062 0.03493 0.00401 0.03893 -1.07151 D52 -2.14967 0.00086 0.02923 0.00674 0.03597 -2.11370 D53 0.99290 0.00132 0.03654 0.00410 0.04064 1.03354 D54 1.03888 -0.00033 -0.00858 0.01609 0.00750 1.04638 D55 3.13136 -0.00028 -0.00766 0.01483 0.00717 3.13853 D56 -1.06955 -0.00024 -0.00546 0.01117 0.00571 -1.06384 D57 -1.12420 0.00033 -0.00258 0.00613 0.00355 -1.12064 D58 0.96829 0.00038 -0.00166 0.00488 0.00322 0.97151 D59 3.05056 0.00042 0.00054 0.00121 0.00176 3.05232 D60 3.11140 -0.00009 -0.00606 0.01115 0.00510 3.11649 D61 -1.07930 -0.00004 -0.00513 0.00990 0.00476 -1.07454 D62 1.00297 0.00001 -0.00293 0.00623 0.00330 1.00627 D63 2.35404 -0.00007 -0.01154 0.00869 -0.00284 2.35120 D64 -0.81623 -0.00011 -0.00358 -0.01195 -0.01552 -0.83176 D65 -1.75285 -0.00025 -0.01657 0.01615 -0.00042 -1.75327 D66 1.36006 -0.00029 -0.00861 -0.00449 -0.01310 1.34696 D67 0.30223 -0.00028 -0.01297 0.00917 -0.00380 0.29843 D68 -2.86804 -0.00032 -0.00501 -0.01147 -0.01648 -2.88452 D69 -0.01054 -0.00007 -0.00117 0.00052 -0.00065 -0.01118 D70 -3.13630 -0.00006 -0.00045 0.00035 -0.00010 -3.13640 D71 3.10646 0.00000 -0.00172 0.00253 0.00081 3.10727 D72 -0.01930 0.00002 -0.00101 0.00236 0.00135 -0.01795 D73 2.85683 0.00006 -0.00555 0.01237 0.00682 2.86365 D74 -0.28765 0.00005 -0.00592 0.01292 0.00700 -0.28066 D75 -0.30142 0.00004 -0.00629 0.01252 0.00623 -0.29519 D76 2.83728 0.00003 -0.00667 0.01307 0.00641 2.84369 D77 3.12787 0.00000 -0.00134 0.00257 0.00123 3.12911 D78 -0.02873 -0.00003 -0.00371 0.00607 0.00236 -0.02637 D79 -0.01087 0.00001 -0.00098 0.00203 0.00106 -0.00981 D80 3.11572 -0.00003 -0.00335 0.00553 0.00219 3.11790 D81 -3.13034 0.00001 0.00159 -0.00274 -0.00115 -3.13150 D82 0.00283 0.00002 0.00240 -0.00408 -0.00168 0.00115 D83 0.00843 0.00001 0.00123 -0.00221 -0.00098 0.00745 D84 -3.14158 0.00002 0.00204 -0.00355 -0.00151 3.14009 D85 0.00638 -0.00002 -0.00022 -0.00005 -0.00027 0.00611 D86 3.13918 -0.00002 -0.00087 0.00103 0.00017 3.13935 D87 -3.12043 0.00002 0.00213 -0.00352 -0.00139 -3.12182 D88 0.01237 0.00002 0.00149 -0.00244 -0.00095 0.01142 D89 3.13993 0.00001 0.00106 -0.00182 -0.00076 3.13916 D90 0.00070 0.00002 0.00120 -0.00181 -0.00061 0.00009 D91 0.00712 0.00001 0.00168 -0.00287 -0.00119 0.00593 D92 -3.13210 0.00002 0.00182 -0.00286 -0.00104 -3.13314 D93 3.14086 -0.00000 -0.00081 0.00165 0.00084 -3.14149 D94 0.00278 -0.00002 -0.00172 0.00284 0.00112 0.00390 D95 -0.00311 -0.00001 -0.00095 0.00164 0.00069 -0.00242 D96 -3.14119 -0.00003 -0.00186 0.00283 0.00097 -3.14022 D97 -0.00154 -0.00000 -0.00027 0.00039 0.00011 -0.00143 D98 -3.13472 -0.00002 -0.00107 0.00170 0.00063 -3.13409 D99 3.13653 0.00002 0.00063 -0.00079 -0.00016 3.13637 D100 0.00335 0.00000 -0.00016 0.00052 0.00036 0.00371 D101 -3.13573 0.00011 0.00254 -0.00103 0.00151 -3.13422 D102 0.00657 0.00025 0.00107 0.00381 0.00487 0.01144 D103 0.00494 -0.00032 -0.00430 0.00144 -0.00285 0.00209 D104 -3.13594 -0.00018 -0.00577 0.00628 0.00051 -3.13543 D105 -0.00857 0.00042 -0.00037 0.00470 0.00434 -0.00423 D106 3.13715 -0.00017 -0.00370 0.00223 -0.00147 3.13568 D107 3.13397 0.00087 0.00668 0.00216 0.00884 -3.14037 D108 -0.00350 0.00027 0.00335 -0.00032 0.00303 -0.00046 D109 3.13854 0.00015 0.00236 -0.00162 0.00074 3.13928 D110 -0.00301 0.00014 0.00259 -0.00208 0.00051 -0.00250 D111 -0.00377 0.00000 0.00384 -0.00648 -0.00264 -0.00641 D112 3.13786 -0.00000 0.00408 -0.00694 -0.00286 3.13500 D113 3.14089 0.00011 0.00065 0.00097 0.00162 -3.14068 D114 0.00138 -0.00007 -0.00122 0.00121 -0.00001 0.00137 D115 -0.00075 0.00011 0.00041 0.00143 0.00185 0.00110 D116 -3.14025 -0.00006 -0.00145 0.00168 0.00022 -3.14003 D117 0.00229 -0.00017 -0.00147 -0.00025 -0.00171 0.00058 D118 -3.13771 -0.00028 -0.00199 -0.00117 -0.00316 -3.14087 D119 -3.14141 0.00001 0.00042 -0.00048 -0.00007 -3.14148 D120 0.00177 -0.00010 -0.00011 -0.00141 -0.00152 0.00025 D121 -3.13769 -0.00061 -0.00373 -0.00271 -0.00644 3.13906 D122 -0.00014 -0.00003 -0.00046 -0.00028 -0.00075 -0.00089 D123 0.00234 -0.00050 -0.00321 -0.00180 -0.00501 -0.00267 D124 3.13989 0.00008 0.00006 0.00062 0.00068 3.14057 Item Value Threshold Converged? Maximum Force 0.001999 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.362761 0.001800 NO RMS Displacement 0.089155 0.001200 NO Predicted change in Energy=-2.532369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945576 8.029756 6.767061 2 9 0 -1.992683 10.794810 2.701858 3 9 0 2.457670 9.246301 -0.019297 4 8 0 1.111078 8.486271 4.529518 5 7 0 1.095355 11.339807 5.049273 6 7 0 2.097339 11.179359 5.956344 7 7 0 2.618787 12.820824 4.494524 8 7 0 -0.479119 7.376278 6.527786 9 7 0 3.734626 4.009837 11.942695 10 6 0 2.984400 12.083988 5.580534 11 6 0 1.427594 12.323791 4.191144 12 6 0 -0.109322 10.518424 5.098396 13 6 0 -0.041939 9.243651 4.196697 14 6 0 -1.346401 8.386993 4.423348 15 6 0 -1.419089 7.169330 3.479407 16 6 0 -1.453926 7.925345 5.859078 17 6 0 -2.158581 7.290666 8.111335 18 6 0 -0.849182 7.016686 7.812943 19 6 0 2.963539 4.522130 11.248235 20 6 0 0.134397 6.382227 8.707662 21 6 0 -0.087934 6.306334 10.093474 22 6 0 0.832988 5.695617 10.929891 23 6 0 2.009829 5.149826 10.391181 24 6 0 2.248638 5.224786 9.010389 25 6 0 1.317942 5.836134 8.183271 26 6 0 0.094385 9.641585 2.722684 27 6 0 1.223448 9.261614 1.989360 28 6 0 1.341403 9.633183 0.661526 29 6 0 0.381547 10.376221 -0.003371 30 6 0 -0.748954 10.760943 0.711810 31 6 0 -0.866342 10.390980 2.040944 32 1 0 3.916248 12.221771 6.107986 33 1 0 0.784535 12.649582 3.389365 34 1 0 0.915766 8.024898 5.368882 35 1 0 -2.202310 9.029711 4.216947 36 1 0 -2.704486 7.088179 9.018807 37 1 0 -0.980345 6.737765 10.528495 38 1 0 0.649156 5.646544 11.995577 39 1 0 3.154216 4.803895 8.591978 40 1 0 1.502839 5.885447 7.118781 41 1 0 1.998809 8.675610 2.460953 42 1 0 0.509688 10.646036 -1.043544 43 1 0 -1.535037 11.342377 0.247613 44 1 0 -0.959651 11.139173 4.822216 45 1 0 -0.230667 10.217967 6.136546 46 1 0 -0.566639 6.505312 3.630093 47 1 0 -2.333504 6.605902 3.673243 48 1 0 -1.433897 7.489143 2.436325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.007933 0.000000 3 F 8.759549 5.441342 0.000000 4 O 4.655260 4.278203 4.804443 0.000000 5 N 5.498760 3.917060 5.650581 2.900528 0.000000 6 N 6.000688 5.240976 6.290853 3.203322 1.361063 7 N 7.686410 5.346404 5.760013 4.589419 2.195906 8 N 2.562752 5.349295 7.415255 2.784580 4.513816 9 N 9.357993 12.815263 13.120229 9.048572 10.402571 10 C 7.280745 5.892377 6.299843 4.190172 2.098698 11 C 6.648210 4.031631 5.315996 3.865391 1.347217 12 C 4.125802 3.060528 5.865026 2.437755 1.458880 13 C 4.063425 2.906207 4.901291 1.419100 2.532626 14 C 2.859715 3.029652 5.911553 2.461774 3.882404 15 C 3.725475 3.752025 5.619964 3.039541 5.116618 16 C 1.749387 4.300247 7.183369 2.943062 4.337416 17 C 1.724149 6.447401 9.552039 4.994953 6.029915 18 C 2.552460 6.457941 8.789222 4.096728 5.487119 19 C 8.203780 11.702615 12.228286 8.017929 9.402019 20 C 3.995813 7.750164 9.474193 4.778891 6.235772 21 C 4.711829 8.854969 10.834742 6.094864 7.223572 22 C 6.087275 10.083983 11.624615 6.987837 8.155206 23 C 6.781171 10.344642 11.196415 6.804315 8.227278 24 C 6.315080 9.423986 9.886935 5.657696 7.376583 25 C 4.999521 8.099048 8.956022 4.518398 6.337342 26 C 5.310022 2.384578 3.641405 2.373408 3.049412 27 C 6.459463 3.633434 2.357592 2.658230 3.701130 28 C 7.630644 4.077801 1.363543 4.041017 4.714386 29 C 7.900278 3.623597 2.363739 4.964999 5.192999 30 C 6.996469 2.346977 3.620925 4.817545 4.748699 31 C 5.677568 1.366942 4.074793 3.705551 3.714643 32 H 8.067961 6.968026 6.965950 4.930973 3.139453 33 H 6.831204 3.409660 5.099086 4.328943 2.137151 34 H 4.106689 4.821255 5.736006 0.977519 3.335120 35 H 2.838210 2.335596 6.301435 3.372176 4.111436 36 H 2.452561 7.358643 10.629801 6.055321 6.947830 37 H 4.436188 8.873594 11.374032 6.589313 7.450449 38 H 6.777845 10.947929 12.672259 8.001216 8.992412 39 H 7.137505 9.852672 9.714638 5.851315 7.714131 40 H 4.950775 7.471929 7.947275 3.690805 5.847987 41 H 6.588371 4.525599 2.586094 2.258954 3.822770 42 H 8.932486 4.506887 2.608251 6.007102 6.160093 43 H 7.447569 2.555893 4.517354 5.787398 5.474934 44 H 4.170707 2.383623 6.221036 3.378089 2.077224 45 H 3.543522 3.903143 6.787171 2.716909 2.049151 46 H 4.221829 4.614652 5.475172 2.747344 5.305530 47 H 3.460304 4.313547 6.600144 4.016732 6.005030 48 H 4.618735 3.363061 4.925645 3.442764 5.296436 6 7 8 9 10 6 N 0.000000 7 N 2.259033 0.000000 8 N 4.629051 6.585914 0.000000 9 N 9.482571 11.591110 7.642631 0.000000 10 C 1.321538 1.362357 5.920792 10.306883 0.000000 11 C 2.207762 1.325904 5.794251 11.598740 2.100370 12 C 2.458102 3.620537 3.471741 10.197160 3.500652 13 C 3.379325 4.468146 3.018640 10.082447 4.375071 14 C 4.691133 5.948667 2.490458 10.075559 5.810566 15 C 5.880545 7.019564 3.196715 10.400500 6.925266 16 C 4.817630 6.512658 1.303417 8.902959 6.088566 17 C 6.154574 8.153969 2.309881 7.757128 7.472024 18 C 5.427412 7.531715 1.384876 6.863474 6.734801 19 C 8.548282 10.705129 6.502360 1.157278 9.450131 20 C 5.868166 8.085682 2.473135 5.390298 7.100107 21 C 6.755564 9.006285 3.743252 4.827575 7.949035 22 C 7.510405 9.765838 4.891296 3.505300 8.605549 23 C 7.485366 9.694617 5.106639 2.584898 8.495570 24 C 6.693805 8.844763 4.269999 3.504666 7.704148 25 C 5.840952 8.005307 2.888269 4.827939 6.970437 26 C 4.102820 4.429400 4.465347 11.400725 4.741817 27 C 4.492037 4.570644 5.201014 11.530657 4.895230 28 C 5.567513 5.146323 6.543771 12.830211 5.736072 29 C 6.253573 5.586805 7.238537 13.945697 6.393068 30 C 5.981771 5.467514 6.734563 13.849645 6.276372 31 C 4.973460 4.906151 5.419421 12.646445 5.497562 32 H 2.101915 2.155349 6.555477 10.075349 1.079597 33 H 3.236416 2.148298 6.265321 12.510303 3.156030 34 H 3.419335 5.163883 1.925999 8.202542 4.560730 35 H 5.112090 6.139427 3.323132 10.960544 6.171704 36 H 7.012415 9.037124 3.352678 7.712812 8.315243 37 H 7.078451 9.293339 4.082229 5.627833 8.293589 38 H 8.317549 10.564825 5.844802 3.493098 9.383327 39 H 6.979262 9.019255 4.907053 3.492092 7.880189 40 H 5.452540 7.498767 2.549512 5.636394 6.556152 41 H 4.300724 4.658603 4.936347 10.709151 4.724427 42 H 7.197464 6.312543 8.306268 14.935922 7.215976 43 H 6.768333 6.121790 7.502365 14.775332 7.029604 44 H 3.260835 3.967436 4.159238 11.115974 4.125925 45 H 2.525145 4.194101 2.879235 9.379541 3.758701 46 H 5.861309 7.126000 3.027024 9.686466 6.894616 47 H 6.764719 7.989051 3.490077 10.580434 7.869389 48 H 6.203053 7.006230 4.202904 11.366190 7.107743 11 12 13 14 15 11 C 0.000000 12 C 2.538616 0.000000 13 C 3.412744 1.562898 0.000000 14 C 4.821550 2.555201 1.576976 0.000000 15 C 5.931158 3.943735 2.591110 1.542404 0.000000 16 C 5.516475 3.018387 2.548559 1.511952 2.497119 17 C 7.318531 4.867821 4.859910 3.932279 4.692156 18 C 6.816634 4.492029 4.322991 3.689759 4.373514 19 C 10.631443 9.122420 9.002769 8.949404 9.304288 20 C 7.574528 5.494936 5.344872 4.956530 5.510671 21 C 8.564118 6.533986 6.588015 6.169539 6.801663 22 C 9.470848 7.625861 7.660937 7.370776 7.921704 23 C 9.499749 7.831105 7.703297 7.573543 7.975493 24 C 8.619461 6.991871 6.676050 6.630595 6.915578 25 C 7.618320 5.785963 5.417861 5.267126 5.603131 26 C 3.335874 2.540542 1.532856 2.557757 2.995876 27 C 3.777096 3.608595 2.544379 3.646010 3.685227 28 C 4.439032 4.751219 3.816124 4.788381 4.650951 29 C 4.741435 5.127300 4.370655 5.151571 5.065193 30 C 4.391540 4.439604 3.866067 4.446132 4.583487 31 C 3.690699 3.152354 2.577455 3.149964 3.571237 32 H 3.142943 4.486187 5.309375 6.725994 7.803999 33 H 1.078200 2.874301 3.596555 4.876441 5.907387 34 H 4.486593 2.709546 1.943342 2.478416 3.123085 35 H 4.901819 2.715477 2.171033 1.090077 2.149050 36 H 8.233593 5.819887 5.915063 4.964832 5.687160 37 H 8.784297 6.673682 6.873990 6.334569 7.075901 38 H 10.300523 8.478302 8.616224 8.296442 8.895035 39 H 8.882421 7.450613 7.017502 7.104338 7.255948 40 H 7.073118 5.305233 4.711947 4.652016 4.840564 41 H 4.077876 3.846594 2.738636 3.889051 3.871453 42 H 5.573093 6.174373 5.452623 6.199617 6.022022 43 H 5.029094 5.122661 4.714791 5.119243 5.279419 44 H 2.738706 1.088422 2.196923 2.807698 4.215907 45 H 3.311935 1.087544 2.178973 2.744517 4.215082 46 H 6.176281 4.297689 2.845146 2.185865 1.091007 47 H 6.863551 4.720791 3.533128 2.170095 1.091411 48 H 5.885690 4.244723 2.848641 2.182213 1.091110 16 17 18 19 20 16 C 0.000000 17 C 2.443772 0.000000 18 C 2.238072 1.370631 0.000000 19 C 7.754927 6.613701 5.706214 0.000000 20 C 3.608104 2.537443 1.473258 4.233027 0.000000 21 C 4.734686 3.030737 2.506975 3.718648 1.405584 22 C 5.992897 4.408846 3.780249 2.453092 2.428531 23 C 6.343584 5.211193 4.278600 1.427623 2.805404 24 C 5.561723 4.949721 3.773760 2.452094 2.429265 25 C 4.177311 3.769224 2.495449 3.718683 1.404984 26 C 3.896115 6.296049 5.804408 10.350163 6.815055 27 C 4.891694 7.266453 6.576444 10.545966 7.390026 28 C 6.143706 8.557858 7.923856 11.867291 8.761615 29 C 6.613930 9.045516 8.596275 12.943559 9.586197 30 C 5.918780 8.293542 8.028424 12.795375 9.158990 31 C 4.582877 6.937686 6.685965 11.570895 7.843259 32 H 6.881860 8.076679 7.260104 9.306679 7.427044 33 H 5.781748 7.725084 7.346196 11.513704 8.245405 34 H 2.421909 4.184705 3.178831 7.143497 3.802151 35 H 2.115726 4.265261 4.337559 9.820555 5.712784 36 H 3.499806 1.078202 2.213905 6.609196 2.941843 37 H 4.841289 2.745287 2.732988 4.580533 2.164368 38 H 6.875501 5.066937 4.649379 2.679402 3.408312 39 H 6.200578 5.885649 4.640100 2.677957 3.409372 40 H 3.806638 4.045467 2.700660 4.587447 2.154987 41 H 4.902196 7.150439 6.285449 9.767212 6.910645 42 H 7.674902 10.108906 9.667268 13.950320 10.649269 43 H 6.570481 8.868106 8.741637 13.702797 9.947991 44 H 3.412929 5.202571 5.094267 10.023492 6.238764 45 H 2.613326 4.023151 3.666207 8.293062 4.632150 46 H 2.787857 4.820020 4.223455 8.627356 5.127213 47 H 2.700455 4.494014 4.416907 9.475298 5.611234 48 H 3.450494 5.724535 5.428916 10.285445 6.558543 21 22 23 24 25 21 C 0.000000 22 C 1.385881 0.000000 23 C 2.413866 1.404654 0.000000 24 C 2.793275 2.431098 1.403295 0.000000 25 C 2.417944 2.792642 2.413420 1.387107 0.000000 26 C 8.092323 9.136435 9.091241 7.980235 6.767315 27 C 8.725255 9.633374 9.387001 8.163446 7.078656 28 C 10.103098 11.009189 10.733754 9.484754 8.425840 29 C 10.896361 11.901600 11.747903 10.548516 9.407993 30 C 10.406541 11.513872 11.523269 10.416381 9.184145 31 C 9.062754 10.195467 10.269786 9.217691 7.952729 32 H 8.179852 8.680319 8.484844 7.756459 7.199608 33 H 9.270550 10.257657 10.333108 9.426935 8.348002 34 H 5.126660 6.029695 5.889524 4.783068 3.587926 35 H 6.813292 8.086584 8.421210 7.567396 6.190543 36 H 2.934713 4.255020 5.278768 5.292045 4.294842 37 H 1.082485 2.129640 3.388443 3.875575 3.405163 38 H 2.143972 1.082538 2.161538 3.412854 3.875164 39 H 3.875996 3.413079 2.160190 1.082723 2.145801 40 H 3.399486 3.874184 3.392164 2.137959 1.081554 41 H 8.259743 9.053309 8.678697 7.407139 6.424260 42 H 11.967595 12.960491 12.775432 11.554023 10.436596 43 H 11.153333 12.312778 12.401844 11.336990 10.071388 44 H 7.204332 8.375533 8.700773 7.925521 6.678798 45 H 5.565836 6.675266 6.986257 6.271984 5.078162 46 H 6.484139 7.476739 7.361239 6.205894 4.973015 47 H 6.808208 7.969582 8.131137 7.168586 5.853712 48 H 7.864007 8.971966 8.978385 7.868081 6.582738 26 27 28 29 30 26 C 0.000000 27 C 1.398902 0.000000 28 C 2.409046 1.383879 0.000000 29 C 2.837875 2.433541 1.384022 0.000000 30 C 2.451080 2.787559 2.375703 1.391951 0.000000 31 C 1.396195 2.375995 2.711308 2.395135 1.384647 32 H 5.720512 5.742541 6.557022 7.297181 7.281266 33 H 3.157344 3.692017 4.104860 4.103807 3.617713 34 H 3.207913 3.611829 4.992690 5.888567 5.652040 35 H 2.807493 4.092889 5.055997 5.128400 4.170778 36 H 7.348111 8.340601 9.627587 10.086354 9.290829 37 H 8.397493 9.172968 10.541871 11.225565 10.611635 38 H 10.112105 10.654714 12.034667 12.900241 12.467364 39 H 8.198440 8.197176 9.460464 10.612188 10.621591 40 H 5.951300 6.147156 7.467779 8.494080 8.360042 41 H 2.151381 1.080271 2.141744 3.403015 3.867598 42 H 3.919933 3.409484 2.150554 1.082210 2.163019 43 H 3.416678 3.869431 3.371435 2.160959 1.082345 44 H 2.786000 4.039334 4.987404 5.066281 4.133144 45 H 3.477402 4.497578 5.726187 6.172393 5.476422 46 H 3.331149 3.673367 4.715570 5.393056 5.163333 47 H 4.001696 4.747650 5.633810 5.924888 5.342775 48 H 2.655307 3.225356 3.930536 4.193230 3.761352 31 32 33 34 35 31 C 0.000000 32 H 6.539556 0.000000 33 H 3.105626 4.169119 0.000000 34 H 4.455270 5.211804 5.032238 0.000000 35 H 2.893588 7.155559 4.765459 3.472607 0.000000 36 H 7.935859 8.869091 8.648301 5.225478 5.203806 37 H 9.241077 8.578568 9.435654 5.645666 6.825090 38 H 11.131088 9.411228 11.096295 7.045618 8.948953 39 H 9.502445 7.859757 9.707594 5.076797 8.104986 40 H 7.190082 6.855307 7.757450 2.825606 5.659962 41 H 3.365708 5.436237 4.257800 3.170562 4.567089 42 H 3.387119 8.076631 4.872414 6.939342 6.135161 43 H 2.137369 8.051944 4.118228 6.575675 4.642121 44 H 2.881661 5.157481 2.715986 3.676240 2.521980 45 H 4.148249 4.605751 3.806624 2.590978 2.997364 46 H 4.208757 7.675554 6.295688 2.744095 3.064704 47 H 4.375360 8.747876 6.806528 3.930203 2.487504 48 H 2.983137 8.031371 5.697356 3.795767 2.476777 36 37 38 39 40 36 H 0.000000 37 H 2.318321 0.000000 38 H 4.710242 2.449156 0.000000 39 H 6.302740 4.958280 4.309277 0.000000 40 H 4.770561 4.303348 4.956712 2.463151 0.000000 41 H 8.224742 8.815658 10.094843 7.342657 5.452188 42 H 11.146308 12.304749 13.965423 11.574430 9.501215 43 H 9.818333 11.278593 13.237366 11.591776 9.285457 44 H 6.088217 7.206555 9.176837 8.442201 6.240168 45 H 4.921666 5.653587 7.483331 6.840962 4.768706 46 H 5.826523 6.914705 8.496880 6.431166 4.103403 47 H 5.380081 6.988770 8.892573 7.586584 5.206564 48 H 6.715970 8.139625 9.955580 8.133475 5.755142 41 42 43 44 45 41 H 0.000000 42 H 4.287372 0.000000 43 H 4.949604 2.516520 0.000000 44 H 4.516324 6.067065 4.615122 0.000000 45 H 4.567210 7.230840 6.135569 1.762811 0.000000 46 H 3.557894 6.336163 5.981318 4.800863 4.492104 47 H 4.951997 6.830410 5.899719 4.874234 4.851474 48 H 3.632050 5.084583 4.432618 4.386355 4.752461 46 47 48 46 H 0.000000 47 H 1.770251 0.000000 48 H 1.773455 1.766175 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): 0.2239338 0.0704434 0.0647940 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.0825186085 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.42D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.042178 -0.003229 0.003864 Rot= 0.999999 -0.000029 -0.000628 0.001101 Ang= -0.15 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3138 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3323 3040. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82371437 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.000333404 0.000771030 -0.000235782 2 9 -0.000409334 0.000071524 0.000372965 3 9 -0.001605691 0.000546833 0.000788146 4 8 -0.002123926 0.000293789 0.000530522 5 7 -0.000660280 -0.001526417 0.001111070 6 7 -0.000292987 -0.000897101 0.000402250 7 7 -0.001120532 -0.000459405 -0.000494039 8 7 -0.000260812 0.000733552 0.000516621 9 7 -0.000828518 0.000698276 -0.000782113 10 6 -0.001251853 0.000303684 -0.000881647 11 6 0.001943629 0.001608728 0.000294886 12 6 0.001321851 0.000104836 -0.000182872 13 6 0.000720488 -0.000151234 0.000229841 14 6 0.000708604 0.000131488 0.000175574 15 6 -0.000113329 -0.000243074 0.000263722 16 6 0.000254356 -0.000711002 -0.000524771 17 6 -0.000087019 -0.000123558 -0.000034096 18 6 0.000419589 -0.000099781 -0.000235727 19 6 0.001301561 -0.001193355 0.001354153 20 6 0.000384440 -0.000075616 0.000073231 21 6 0.000414011 -0.000344359 -0.000787740 22 6 0.000306687 0.000005638 -0.001044956 23 6 0.000082374 0.000093241 0.000028716 24 6 -0.001043634 0.000385623 0.000711695 25 6 -0.000612747 0.000284738 0.000222779 26 6 0.000043209 -0.000040138 -0.000470271 27 6 -0.000019232 -0.000062290 0.000150756 28 6 0.001689647 -0.000530724 -0.001074721 29 6 0.000132147 -0.000072404 -0.000093605 30 6 -0.000006202 -0.000030292 0.000128138 31 6 0.000324851 0.000275004 0.000000394 32 1 -0.000071854 -0.000037520 -0.000055481 33 1 0.000072058 0.000071849 -0.000389140 34 1 0.001084135 -0.000240111 -0.000850193 35 1 -0.000316414 0.000539010 -0.000185974 36 1 0.000089901 -0.000028493 -0.000060771 37 1 -0.000139569 0.000192708 -0.000062071 38 1 0.000349932 -0.000154541 0.000087384 39 1 0.000095419 -0.000031653 0.000300584 40 1 -0.000244000 0.000219839 -0.000135240 41 1 -0.000003623 0.000148230 0.000172786 42 1 0.000206527 -0.000102200 0.000076327 43 1 -0.000186154 0.000022381 0.000149177 44 1 -0.000310852 0.000280623 -0.000499938 45 1 0.000043545 -0.000316096 0.000748979 46 1 0.000132120 0.000164417 0.000001522 47 1 -0.000126655 -0.000314191 0.000020890 48 1 0.000047543 -0.000161488 0.000168043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123926 RMS 0.000593234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042095 RMS 0.000413934 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= -1.12D-04 DEPred=-2.53D-04 R= 4.40D-01 Trust test= 4.40D-01 RLast= 2.20D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00368 0.00570 0.00702 Eigenvalues --- 0.00980 0.01085 0.01198 0.01391 0.01499 Eigenvalues --- 0.01596 0.01644 0.01711 0.01761 0.01796 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02145 0.02155 0.02157 0.02160 0.02188 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02431 Eigenvalues --- 0.02485 0.02512 0.02580 0.03984 0.04386 Eigenvalues --- 0.04765 0.05333 0.05357 0.05426 0.05603 Eigenvalues --- 0.05940 0.06457 0.07209 0.09699 0.12709 Eigenvalues --- 0.15433 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16051 0.16364 0.16737 Eigenvalues --- 0.17714 0.18416 0.19866 0.21804 0.22021 Eigenvalues --- 0.22232 0.22570 0.23129 0.23545 0.23707 Eigenvalues --- 0.23812 0.24286 0.24656 0.24954 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25170 Eigenvalues --- 0.25870 0.26561 0.27382 0.28275 0.28460 Eigenvalues --- 0.29318 0.30513 0.32313 0.33335 0.34576 Eigenvalues --- 0.34659 0.34749 0.34784 0.34933 0.35158 Eigenvalues --- 0.35358 0.35602 0.35641 0.35647 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36131 0.36175 Eigenvalues --- 0.36256 0.38194 0.41130 0.41444 0.41681 Eigenvalues --- 0.42182 0.42731 0.43282 0.45167 0.45914 Eigenvalues --- 0.46080 0.46408 0.46474 0.46836 0.46971 Eigenvalues --- 0.47890 0.48028 0.48194 0.48968 0.50362 Eigenvalues --- 0.50878 0.51365 0.53224 0.53576 0.58945 Eigenvalues --- 0.62129 0.64165 1.30712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.48065554D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35862 0.28148 0.42007 -0.06016 Iteration 1 RMS(Cart)= 0.04986396 RMS(Int)= 0.00023234 Iteration 2 RMS(Cart)= 0.00070035 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30586 0.00004 0.00271 -0.00126 0.00145 3.30731 R2 3.25817 0.00038 0.00085 0.00043 0.00128 3.25945 R3 2.58315 0.00054 0.00085 0.00012 0.00097 2.58412 R4 2.57672 -0.00186 -0.00490 0.00039 -0.00450 2.57222 R5 2.68171 -0.00095 -0.00353 0.00038 -0.00315 2.67856 R6 1.84724 -0.00083 -0.00298 0.00072 -0.00227 1.84498 R7 2.57204 -0.00083 0.00025 -0.00120 -0.00095 2.57109 R8 2.54587 0.00132 0.00206 0.00065 0.00271 2.54858 R9 2.75688 -0.00167 -0.00327 -0.00052 -0.00379 2.75309 R10 2.49734 0.00009 -0.00007 0.00004 -0.00003 2.49732 R11 2.57448 -0.00027 -0.00011 -0.00023 -0.00034 2.57415 R12 2.50560 -0.00204 -0.00189 -0.00127 -0.00316 2.50243 R13 2.46310 -0.00041 -0.00137 0.00037 -0.00100 2.46210 R14 2.61704 -0.00058 -0.00051 -0.00023 -0.00074 2.61629 R15 2.18694 -0.00133 -0.00056 -0.00022 -0.00078 2.18616 R16 2.04014 -0.00009 0.00013 -0.00033 -0.00021 2.03994 R17 2.03750 0.00027 0.00042 0.00007 0.00048 2.03799 R18 2.95345 -0.00066 0.00021 -0.00085 -0.00065 2.95280 R19 2.05682 0.00053 0.00032 0.00072 0.00104 2.05786 R20 2.05516 0.00080 0.00071 0.00034 0.00105 2.05621 R21 2.98005 -0.00082 -0.00185 0.00068 -0.00117 2.97888 R22 2.89668 -0.00012 0.00138 -0.00140 -0.00002 2.89666 R23 2.91472 0.00016 -0.00031 0.00036 0.00005 2.91478 R24 2.85718 -0.00078 -0.00156 0.00017 -0.00139 2.85578 R25 2.05995 0.00060 0.00068 0.00026 0.00093 2.06088 R26 2.06170 0.00000 -0.00013 -0.00003 -0.00017 2.06154 R27 2.06247 0.00027 0.00013 0.00033 0.00046 2.06293 R28 2.06190 -0.00021 0.00008 -0.00019 -0.00011 2.06178 R29 2.59012 0.00024 0.00019 0.00002 0.00022 2.59034 R30 2.03751 -0.00009 0.00002 -0.00017 -0.00015 2.03736 R31 2.78405 -0.00001 -0.00011 0.00019 0.00008 2.78414 R32 2.69782 0.00088 0.00073 0.00068 0.00141 2.69923 R33 2.65617 -0.00077 -0.00058 -0.00056 -0.00114 2.65503 R34 2.65504 -0.00107 -0.00054 -0.00086 -0.00140 2.65364 R35 2.61893 0.00027 -0.00015 0.00037 0.00023 2.61916 R36 2.04560 0.00017 0.00034 0.00008 0.00042 2.04602 R37 2.65441 -0.00081 -0.00024 -0.00080 -0.00104 2.65337 R38 2.04570 0.00003 0.00022 -0.00007 0.00015 2.04585 R39 2.65184 -0.00063 -0.00037 -0.00053 -0.00090 2.65094 R40 2.62125 0.00039 -0.00017 0.00049 0.00032 2.62157 R41 2.04605 -0.00002 0.00021 -0.00014 0.00006 2.04611 R42 2.04384 0.00010 0.00014 0.00003 0.00016 2.04400 R43 2.64354 -0.00011 0.00010 -0.00028 -0.00018 2.64336 R44 2.63843 -0.00021 -0.00020 -0.00002 -0.00022 2.63821 R45 2.61515 0.00013 0.00078 -0.00028 0.00050 2.61565 R46 2.04142 -0.00001 -0.00009 0.00015 0.00006 2.04148 R47 2.61542 -0.00005 0.00074 -0.00033 0.00042 2.61584 R48 2.63041 0.00045 -0.00029 0.00059 0.00030 2.63070 R49 2.04508 -0.00007 0.00010 -0.00014 -0.00004 2.04504 R50 2.61660 -0.00013 -0.00006 -0.00006 -0.00012 2.61648 R51 2.04534 0.00008 0.00012 0.00005 0.00017 2.04550 A1 1.56068 -0.00041 -0.00093 -0.00009 -0.00103 1.55965 A2 1.86601 0.00203 0.00390 0.00236 0.00627 1.87227 A3 1.90610 0.00027 -0.00180 0.00215 0.00035 1.90644 A4 2.11658 -0.00038 -0.00142 -0.00114 -0.00256 2.11403 A5 2.26050 0.00010 0.00322 -0.00102 0.00221 2.26271 A6 1.79665 -0.00106 0.00252 -0.00446 -0.00194 1.79471 A7 1.79338 -0.00032 0.00266 -0.00345 -0.00079 1.79259 A8 1.96669 0.00018 -0.00061 0.00101 0.00039 1.96709 A9 2.00070 0.00101 -0.00285 0.00503 0.00217 2.00287 A10 2.12680 -0.00052 0.00162 -0.00267 -0.00105 2.12575 A11 2.15565 -0.00049 0.00125 -0.00235 -0.00111 2.15454 A12 1.92795 0.00010 -0.00052 0.00073 0.00021 1.92816 A13 2.14990 0.00016 -0.00098 0.00114 0.00017 2.15007 A14 2.20521 -0.00025 0.00155 -0.00188 -0.00033 2.20488 A15 1.98690 0.00025 -0.00164 0.00160 -0.00003 1.98687 A16 1.89175 -0.00001 0.00231 -0.00066 0.00166 1.89341 A17 1.85441 -0.00013 0.00030 -0.00161 -0.00132 1.85309 A18 1.93100 -0.00023 -0.00240 0.00044 -0.00196 1.92904 A19 1.90732 -0.00008 0.00125 -0.00103 0.00021 1.90753 A20 1.88874 0.00020 0.00038 0.00120 0.00159 1.89033 A21 1.91244 0.00051 0.00263 -0.00062 0.00201 1.91445 A22 1.92672 0.00008 -0.00485 0.00386 -0.00100 1.92573 A23 1.86692 -0.00044 0.00165 -0.00276 -0.00111 1.86582 A24 1.90128 -0.00096 -0.00101 -0.00001 -0.00102 1.90026 A25 1.92504 0.00012 -0.00037 -0.00017 -0.00054 1.92451 A26 1.93136 0.00071 0.00199 -0.00031 0.00168 1.93303 A27 1.96046 0.00063 -0.00141 0.00136 -0.00004 1.96042 A28 1.94032 -0.00082 -0.00618 0.00291 -0.00326 1.93706 A29 1.87758 -0.00003 0.00267 -0.00185 0.00081 1.87839 A30 1.91425 0.00011 0.00092 -0.00119 -0.00024 1.91401 A31 1.88871 0.00007 0.00294 -0.00022 0.00273 1.89144 A32 1.87967 0.00005 0.00142 -0.00121 0.00021 1.87988 A33 1.93814 -0.00032 -0.00174 -0.00015 -0.00190 1.93624 A34 1.91595 0.00028 0.00130 0.00063 0.00193 1.91788 A35 1.93296 0.00015 0.00017 -0.00004 0.00012 1.93308 A36 1.89220 0.00000 0.00050 -0.00015 0.00034 1.89255 A37 1.89762 -0.00002 -0.00061 -0.00039 -0.00100 1.89662 A38 1.88570 -0.00009 0.00043 0.00011 0.00054 1.88624 A39 1.97856 0.00028 0.00073 -0.00026 0.00048 1.97904 A40 2.13563 -0.00023 -0.00149 0.00031 -0.00115 2.13448 A41 2.16834 -0.00004 0.00109 -0.00010 0.00102 2.16935 A42 1.93052 0.00013 -0.00031 0.00064 0.00033 1.93084 A43 2.10089 -0.00000 0.00118 -0.00043 0.00074 2.10163 A44 2.25156 -0.00012 -0.00087 -0.00017 -0.00105 2.25051 A45 1.98822 -0.00019 0.00115 -0.00130 -0.00014 1.98807 A46 2.09093 -0.00022 -0.00112 0.00055 -0.00057 2.09036 A47 2.20392 0.00041 -0.00003 0.00074 0.00071 2.20463 A48 2.11345 0.00042 0.00068 0.00040 0.00108 2.11454 A49 2.09800 -0.00008 -0.00064 0.00040 -0.00025 2.09775 A50 2.07173 -0.00034 -0.00004 -0.00080 -0.00084 2.07090 A51 2.11031 0.00020 -0.00005 0.00046 0.00041 2.11073 A52 2.10030 -0.00026 -0.00046 -0.00055 -0.00101 2.09929 A53 2.07249 0.00006 0.00049 0.00008 0.00057 2.07307 A54 2.09035 0.00043 0.00064 0.00059 0.00123 2.09158 A55 2.09586 0.00018 0.00074 0.00046 0.00121 2.09706 A56 2.09695 -0.00061 -0.00139 -0.00105 -0.00244 2.09450 A57 2.09474 0.00034 0.00029 0.00052 0.00081 2.09555 A58 2.09499 0.00056 0.00090 0.00074 0.00164 2.09662 A59 2.09346 -0.00090 -0.00119 -0.00126 -0.00245 2.09101 A60 2.08988 0.00062 0.00096 0.00087 0.00183 2.09172 A61 2.09649 -0.00063 -0.00131 -0.00104 -0.00235 2.09414 A62 2.09680 0.00001 0.00035 0.00017 0.00052 2.09732 A63 2.11059 -0.00001 -0.00034 0.00013 -0.00020 2.11039 A64 2.08706 -0.00034 -0.00106 -0.00044 -0.00151 2.08556 A65 2.08550 0.00035 0.00141 0.00031 0.00171 2.08721 A66 2.10059 0.00006 0.00083 -0.00132 -0.00049 2.10010 A67 2.15039 -0.00043 -0.00102 0.00057 -0.00045 2.14994 A68 2.03219 0.00038 0.00018 0.00073 0.00091 2.03310 A69 2.09307 -0.00010 0.00067 -0.00047 0.00020 2.09327 A70 2.09185 -0.00010 -0.00109 0.00005 -0.00104 2.09082 A71 2.09826 0.00020 0.00042 0.00042 0.00084 2.09910 A72 2.06313 0.00027 0.00160 -0.00018 0.00143 2.06455 A73 2.07169 -0.00012 0.00015 -0.00023 -0.00008 2.07162 A74 2.14837 -0.00015 -0.00176 0.00041 -0.00135 2.14702 A75 2.05422 0.00009 0.00127 -0.00021 0.00106 2.05528 A76 2.11003 -0.00028 -0.00220 0.00007 -0.00212 2.10791 A77 2.11893 0.00019 0.00092 0.00013 0.00106 2.11999 A78 2.08083 -0.00004 -0.00027 0.00011 -0.00015 2.08067 A79 2.11528 0.00025 0.00115 0.00018 0.00132 2.11661 A80 2.08707 -0.00021 -0.00088 -0.00029 -0.00117 2.08590 A81 2.08228 -0.00009 0.00017 0.00025 0.00042 2.08270 A82 2.04321 0.00028 -0.00007 0.00031 0.00025 2.04346 A83 2.15770 -0.00019 -0.00010 -0.00057 -0.00067 2.15703 A84 3.14137 -0.00000 -0.00064 0.00223 0.00159 3.14296 A85 3.14590 -0.00022 -0.00276 -0.00146 -0.00423 3.14167 D1 0.00556 -0.00029 -0.00410 -0.00252 -0.00661 -0.00105 D2 3.10990 0.00009 0.00925 -0.00431 0.00494 3.11485 D3 0.00333 0.00021 0.00229 0.00245 0.00474 0.00807 D4 -3.11742 0.00010 0.00273 0.00083 0.00356 -3.11387 D5 1.32823 -0.00019 -0.02321 0.00456 -0.01864 1.30959 D6 -0.76573 0.00062 -0.02059 0.00256 -0.01803 -0.78376 D7 -2.86816 -0.00002 -0.02122 0.00241 -0.01882 -2.88697 D8 -0.00435 0.00006 0.00100 0.00032 0.00131 -0.00304 D9 3.14031 0.00007 -0.00284 0.00254 -0.00031 3.13999 D10 0.00314 0.00000 -0.00018 -0.00042 -0.00061 0.00253 D11 -3.12208 -0.00014 -0.00380 -0.00017 -0.00398 -3.12606 D12 3.14133 -0.00001 0.00408 -0.00288 0.00119 -3.14067 D13 0.01611 -0.00015 0.00045 -0.00263 -0.00218 0.01393 D14 -1.63068 -0.00002 -0.01005 0.00546 -0.00459 -1.63527 D15 2.49575 0.00011 -0.00754 0.00428 -0.00327 2.49248 D16 0.46931 -0.00005 -0.00927 0.00403 -0.00524 0.46406 D17 1.51467 -0.00001 -0.01475 0.00817 -0.00657 1.50809 D18 -0.64209 0.00012 -0.01224 0.00699 -0.00526 -0.64735 D19 -2.66853 -0.00004 -0.01398 0.00674 -0.00723 -2.67576 D20 0.00431 -0.00010 -0.00152 -0.00010 -0.00163 0.00268 D21 3.13695 0.00002 -0.00036 0.00056 0.00020 3.13715 D22 -0.00252 0.00010 0.00143 -0.00015 0.00128 -0.00124 D23 -3.13500 -0.00003 0.00024 -0.00082 -0.00058 -3.13558 D24 -0.00047 -0.00006 -0.00070 0.00034 -0.00035 -0.00083 D25 3.12411 0.00009 0.00305 0.00012 0.00315 3.12726 D26 -0.01289 0.00028 0.00474 0.00185 0.00659 -0.00629 D27 -3.11642 -0.00011 -0.00887 0.00368 -0.00517 -3.12160 D28 0.01574 -0.00011 -0.00295 0.00008 -0.00287 0.01287 D29 -3.14107 -0.00012 -0.00254 -0.00086 -0.00340 3.13872 D30 0.95475 -0.00007 0.00555 -0.01536 -0.00982 0.94493 D31 3.06420 -0.00025 0.00058 -0.01102 -0.01044 3.05376 D32 -1.09599 0.00009 0.00216 -0.01152 -0.00936 -1.10535 D33 3.09005 -0.00007 0.00557 -0.01473 -0.00916 3.08089 D34 -1.08368 -0.00026 0.00060 -0.01039 -0.00979 -1.09347 D35 1.03930 0.00008 0.00218 -0.01089 -0.00871 1.03060 D36 -1.11522 -0.00001 0.00535 -0.01363 -0.00827 -1.12349 D37 0.99423 -0.00020 0.00039 -0.00929 -0.00890 0.98534 D38 3.11722 0.00015 0.00197 -0.00978 -0.00782 3.10940 D39 -1.12751 0.00060 0.03230 0.00731 0.03961 -1.08790 D40 1.02498 0.00059 0.02793 0.00892 0.03684 1.06182 D41 3.07902 0.00017 0.02778 0.00797 0.03575 3.11477 D42 3.05500 0.00053 0.03267 0.00571 0.03839 3.09339 D43 -1.07569 0.00052 0.02830 0.00732 0.03561 -1.04008 D44 0.97835 0.00010 0.02815 0.00637 0.03452 1.01287 D45 0.93586 0.00055 0.03253 0.00612 0.03866 0.97452 D46 3.08835 0.00054 0.02816 0.00774 0.03588 3.12423 D47 -1.14080 0.00012 0.02801 0.00679 0.03480 -1.10600 D48 -0.01423 -0.00009 -0.00531 0.01337 0.00806 -0.00617 D49 3.13301 0.00003 -0.00464 0.01764 0.01300 -3.13717 D50 2.06443 0.00033 -0.00136 0.01089 0.00952 2.07396 D51 -1.07151 0.00045 -0.00070 0.01517 0.01447 -1.05704 D52 -2.11370 -0.00033 -0.00157 0.01056 0.00899 -2.10471 D53 1.03354 -0.00021 -0.00091 0.01484 0.01393 1.04748 D54 1.04638 -0.00040 -0.00879 -0.00081 -0.00959 1.03679 D55 3.13853 -0.00041 -0.00843 -0.00069 -0.00912 3.12941 D56 -1.06384 -0.00026 -0.00696 -0.00019 -0.00714 -1.07099 D57 -1.12064 0.00014 -0.00050 -0.00466 -0.00516 -1.12581 D58 0.97151 0.00012 -0.00014 -0.00454 -0.00469 0.96682 D59 3.05232 0.00028 0.00133 -0.00404 -0.00272 3.04960 D60 3.11649 -0.00001 -0.00442 -0.00242 -0.00684 3.10965 D61 -1.07454 -0.00003 -0.00407 -0.00230 -0.00637 -1.08091 D62 1.00627 0.00013 -0.00259 -0.00180 -0.00439 1.00188 D63 2.35120 -0.00040 0.00111 -0.00848 -0.00737 2.34383 D64 -0.83176 0.00003 0.01592 -0.01048 0.00545 -0.82631 D65 -1.75327 -0.00010 -0.00435 -0.00554 -0.00989 -1.76316 D66 1.34696 0.00033 0.01046 -0.00754 0.00293 1.34989 D67 0.29843 0.00007 0.00050 -0.00714 -0.00664 0.29179 D68 -2.88452 0.00049 0.01531 -0.00914 0.00617 -2.87835 D69 -0.01118 -0.00011 -0.00021 -0.00197 -0.00219 -0.01337 D70 -3.13640 -0.00010 -0.00065 -0.00095 -0.00160 -3.13801 D71 3.10727 0.00002 -0.00067 -0.00018 -0.00085 3.10643 D72 -0.01795 0.00003 -0.00111 0.00084 -0.00026 -0.01821 D73 2.86365 0.00007 -0.00624 0.00431 -0.00193 2.86172 D74 -0.28066 0.00006 -0.00638 0.00421 -0.00217 -0.28283 D75 -0.29519 0.00005 -0.00576 0.00322 -0.00254 -0.29773 D76 2.84369 0.00005 -0.00591 0.00312 -0.00279 2.84090 D77 3.12911 -0.00000 -0.00120 0.00035 -0.00086 3.12825 D78 -0.02637 -0.00005 -0.00240 -0.00035 -0.00275 -0.02912 D79 -0.00981 -0.00000 -0.00106 0.00044 -0.00062 -0.01043 D80 3.11790 -0.00005 -0.00225 -0.00026 -0.00251 3.11539 D81 -3.13150 0.00002 0.00116 -0.00005 0.00111 -3.13039 D82 0.00115 0.00004 0.00178 0.00006 0.00184 0.00299 D83 0.00745 0.00001 0.00101 -0.00014 0.00087 0.00832 D84 3.14009 0.00004 0.00163 -0.00004 0.00160 -3.14149 D85 0.00611 -0.00002 0.00019 -0.00048 -0.00029 0.00582 D86 3.13935 -0.00003 -0.00020 -0.00057 -0.00077 3.13858 D87 -3.12182 0.00003 0.00138 0.00021 0.00158 -3.12023 D88 0.01142 0.00002 0.00099 0.00012 0.00111 0.01253 D89 3.13916 0.00002 0.00090 -0.00007 0.00083 3.13999 D90 0.00009 0.00003 0.00074 0.00023 0.00097 0.00106 D91 0.00593 0.00003 0.00128 0.00001 0.00129 0.00722 D92 -3.13314 0.00003 0.00111 0.00031 0.00142 -3.13172 D93 -3.14149 -0.00001 -0.00094 0.00036 -0.00058 3.14112 D94 0.00390 -0.00004 -0.00125 -0.00013 -0.00138 0.00252 D95 -0.00242 -0.00002 -0.00078 0.00006 -0.00071 -0.00313 D96 -3.14022 -0.00004 -0.00109 -0.00042 -0.00151 3.14146 D97 -0.00143 -0.00001 -0.00010 -0.00011 -0.00021 -0.00164 D98 -3.13409 -0.00003 -0.00071 -0.00021 -0.00092 -3.13501 D99 3.13637 0.00002 0.00020 0.00038 0.00058 3.13695 D100 0.00371 -0.00000 -0.00040 0.00027 -0.00013 0.00358 D101 -3.13422 0.00003 0.00022 0.00148 0.00170 -3.13252 D102 0.01144 -0.00001 -0.00172 0.00185 0.00013 0.01158 D103 0.00209 -0.00008 -0.00040 -0.00252 -0.00292 -0.00083 D104 -3.13543 -0.00013 -0.00235 -0.00214 -0.00449 -3.13992 D105 -0.00423 -0.00008 -0.00241 0.00051 -0.00191 -0.00613 D106 3.13568 -0.00003 -0.00078 -0.00152 -0.00230 3.13338 D107 -3.14037 0.00004 -0.00178 0.00464 0.00286 -3.13751 D108 -0.00046 0.00008 -0.00014 0.00261 0.00247 0.00200 D109 3.13928 0.00004 0.00053 0.00108 0.00161 3.14089 D110 -0.00250 0.00004 0.00092 0.00077 0.00169 -0.00082 D111 -0.00641 0.00009 0.00248 0.00070 0.00319 -0.00322 D112 3.13500 0.00008 0.00287 0.00040 0.00326 3.13826 D113 -3.14068 0.00001 -0.00044 0.00077 0.00033 -3.14035 D114 0.00137 -0.00002 -0.00033 -0.00045 -0.00078 0.00060 D115 0.00110 0.00002 -0.00083 0.00108 0.00025 0.00135 D116 -3.14003 -0.00001 -0.00071 -0.00014 -0.00086 -3.14089 D117 0.00058 -0.00002 0.00026 -0.00105 -0.00079 -0.00021 D118 -3.14087 -0.00001 0.00078 -0.00159 -0.00081 3.14150 D119 -3.14148 0.00001 0.00014 0.00018 0.00033 -3.14115 D120 0.00025 0.00002 0.00066 -0.00036 0.00030 0.00055 D121 3.13906 0.00001 0.00182 -0.00282 -0.00100 3.13806 D122 -0.00089 -0.00003 0.00021 -0.00083 -0.00061 -0.00150 D123 -0.00267 0.00000 0.00131 -0.00228 -0.00098 -0.00365 D124 3.14057 -0.00004 -0.00030 -0.00029 -0.00059 3.13998 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.187713 0.001800 NO RMS Displacement 0.049978 0.001200 NO Predicted change in Energy=-1.259205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948389 8.017059 6.734496 2 9 0 -1.990005 10.825815 2.744250 3 9 0 2.406012 9.296726 -0.073446 4 8 0 1.115563 8.447861 4.473084 5 7 0 1.110555 11.281220 5.070343 6 7 0 2.109439 11.095143 5.975180 7 7 0 2.644788 12.761780 4.545032 8 7 0 -0.477778 7.370142 6.513957 9 7 0 3.733518 4.086809 11.982329 10 6 0 3.002061 12.001593 5.617413 11 6 0 1.451986 12.280001 4.230867 12 6 0 -0.096905 10.466708 5.103455 13 6 0 -0.038898 9.213268 4.172271 14 6 0 -1.340388 8.352104 4.394581 15 6 0 -1.397738 7.125401 3.461302 16 6 0 -1.452676 7.902453 5.832974 17 6 0 -2.163909 7.295253 8.090450 18 6 0 -0.851617 7.024508 7.801425 19 6 0 2.960593 4.585149 11.280488 20 6 0 0.131681 6.405750 8.707451 21 6 0 -0.093123 6.346743 10.093076 22 6 0 0.827725 5.749597 10.939511 23 6 0 2.007362 5.199961 10.412386 24 6 0 2.248052 5.259410 9.031648 25 6 0 1.318011 5.857394 8.193809 26 6 0 0.082505 9.645759 2.706725 27 6 0 1.198827 9.273349 1.950558 28 6 0 1.305288 9.677415 0.630996 29 6 0 0.345330 10.448526 -0.001456 30 6 0 -0.771636 10.828130 0.737635 31 6 0 -0.877250 10.424886 2.057980 32 1 0 3.934201 12.122437 6.148269 33 1 0 0.814022 12.624066 3.432314 34 1 0 0.941672 7.978070 5.311092 35 1 0 -2.198744 8.989078 4.178165 36 1 0 -2.712170 7.100014 8.998000 37 1 0 -0.987399 6.782812 10.520116 38 1 0 0.642954 5.713665 12.005640 39 1 0 3.156808 4.836607 8.622063 40 1 0 1.504984 5.895478 7.129132 41 1 0 1.973732 8.668950 2.399202 42 1 0 0.465295 10.743577 -1.035713 43 1 0 -1.556775 11.431045 0.299785 44 1 0 -0.945812 11.097027 4.842842 45 1 0 -0.215788 10.142756 6.135387 46 1 0 -0.537565 6.473654 3.620781 47 1 0 -2.306050 6.552268 3.656743 48 1 0 -1.411709 7.435593 2.415370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.972894 0.000000 3 F 8.755298 5.440817 0.000000 4 O 4.670683 4.276457 4.801746 0.000000 5 N 5.468014 3.902764 5.663478 2.895629 0.000000 6 N 5.969320 5.226555 6.317289 3.201903 1.360560 7 N 7.654395 5.335923 5.778750 4.577511 2.195879 8 N 2.563408 5.332841 7.444585 2.804528 4.461318 9 N 9.361329 12.787298 13.200273 9.069797 10.315766 10 C 7.247913 5.878625 6.329096 4.182986 2.096668 11 C 6.618469 4.021441 5.323270 3.854497 1.348650 12 C 4.097809 3.046085 5.868028 2.437866 1.456875 13 C 4.057223 2.906264 4.900067 1.417433 2.530652 14 C 2.858869 3.043819 5.906867 2.459070 3.878594 15 C 3.730063 3.815496 5.628287 3.014844 5.113842 16 C 1.750153 4.286605 7.191611 2.956792 4.309039 17 C 1.724826 6.409131 9.567616 5.016849 5.977549 18 C 2.553419 6.428132 8.819791 4.119901 5.424806 19 C 8.207321 11.675688 12.305216 8.041482 9.318043 20 C 3.996961 7.719992 9.520214 4.802926 6.160921 21 C 4.714081 8.812802 10.876867 6.120451 7.143231 22 C 6.089546 10.043400 11.677257 7.012714 8.070067 23 C 6.783980 10.316466 11.264771 6.827844 8.143918 24 C 6.315421 9.406240 9.961306 5.677082 7.297125 25 C 4.999592 8.082442 9.019992 4.538204 6.262345 26 C 5.297350 2.385212 3.640036 2.371116 3.052590 27 C 6.454745 3.634384 2.356784 2.655467 3.711118 28 C 7.622550 4.079659 1.361160 4.038495 4.724183 29 C 7.882491 3.624229 2.361829 4.961596 5.196353 30 C 6.971565 2.347537 3.619460 4.814642 4.745554 31 C 5.653057 1.367455 4.073761 3.703061 3.709313 32 H 8.035411 6.954479 7.002124 4.924782 3.137284 33 H 6.803283 3.401427 5.088809 4.314490 2.138763 34 H 4.142484 4.826288 5.733794 0.976319 3.316215 35 H 2.835775 2.339505 6.274920 3.371131 4.123270 36 H 2.453613 7.315223 10.644832 6.078083 6.893634 37 H 4.438442 8.821292 11.404322 6.615243 7.371372 38 H 6.781469 10.901371 12.722068 8.027365 8.905878 39 H 7.138040 9.844235 9.801440 5.867014 7.637729 40 H 4.948674 7.466616 8.016076 3.704173 5.779308 41 H 6.591435 4.525741 2.587461 2.255288 3.834582 42 H 8.914218 4.508146 2.604941 6.003333 6.163548 43 H 7.416023 2.555269 4.516448 5.784220 5.467661 44 H 4.132175 2.359657 6.216567 3.376992 2.077096 45 H 3.513492 3.887701 6.792585 2.721841 2.046853 46 H 4.229586 4.671102 5.502881 2.712332 5.284905 47 H 3.468541 4.381293 6.606807 3.995888 6.002869 48 H 4.621076 3.454880 4.922704 3.412620 5.310324 6 7 8 9 10 6 N 0.000000 7 N 2.260443 0.000000 8 N 4.567231 6.534283 0.000000 9 N 9.372311 11.478408 7.643191 0.000000 10 C 1.321523 1.362179 5.862031 10.182877 0.000000 11 C 2.208791 1.324231 5.748322 11.507342 2.098273 12 C 2.454136 3.618850 3.423931 10.133812 3.496228 13 C 3.377467 4.464646 3.012179 10.075153 4.371570 14 C 4.682292 5.945545 2.490000 10.075276 5.802667 15 C 5.863337 7.020346 3.197644 10.400515 6.912618 16 C 4.785619 6.485450 1.302888 8.903387 6.057564 17 C 6.097133 8.097931 2.309540 7.760184 7.413015 18 C 5.354725 7.466273 1.384483 6.865383 6.662740 19 C 8.441018 10.598274 6.503722 1.156864 9.331440 20 C 5.776438 8.002534 2.472429 5.392174 7.007201 21 C 6.660003 8.912332 3.742379 4.829053 7.847869 22 C 7.406904 9.662391 4.890402 3.506560 8.493521 23 C 7.379185 9.592354 5.107186 2.585235 8.381132 24 C 6.589157 8.750582 4.268970 3.505441 7.594903 25 C 5.743055 7.921141 2.887069 4.829340 6.872046 26 C 4.109984 4.433312 4.470723 11.413529 4.748248 27 C 4.510624 4.581621 5.220902 11.574164 4.913328 28 C 5.587210 5.160159 6.565978 12.884251 5.757187 29 C 6.265012 5.595463 7.252900 13.984361 6.406398 30 C 5.983624 5.468749 6.738688 13.863078 6.279334 31 C 4.971319 4.904208 5.417266 12.646070 5.495873 32 H 2.101202 2.154464 6.494890 9.932162 1.079489 33 H 3.237573 2.146814 6.226475 12.430244 3.154306 34 H 3.394236 5.135303 1.957370 8.212290 4.530758 35 H 5.121056 6.150421 3.322440 10.960335 6.180215 36 H 6.953157 8.976721 3.352006 7.715731 8.252652 37 H 6.988780 9.200135 4.080929 5.629702 8.196826 38 H 8.214458 10.456766 5.844531 3.492676 9.268919 39 H 6.875481 8.927078 4.906437 3.490871 7.771029 40 H 5.360362 7.424475 2.546452 5.638365 6.466155 41 H 4.323476 4.669707 4.962662 10.767041 4.745614 42 H 7.209675 6.322028 8.322678 14.982097 7.230620 43 H 6.764914 6.119322 7.501407 14.778593 7.027494 44 H 3.258335 3.968942 4.111126 11.045884 4.123578 45 H 2.517814 4.191827 2.810577 9.298292 3.752083 46 H 5.823056 7.107893 3.029477 9.687861 6.861020 47 H 6.746065 7.991113 3.489293 10.576873 7.855915 48 H 6.201857 7.025589 4.204156 11.367251 7.112158 11 12 13 14 15 11 C 0.000000 12 C 2.539390 0.000000 13 C 3.410428 1.562556 0.000000 14 C 4.822087 2.553488 1.576357 0.000000 15 C 5.939954 3.943751 2.590581 1.542433 0.000000 16 C 5.492425 2.990939 2.544590 1.511215 2.496329 17 C 7.267654 4.822113 4.852482 3.931231 4.695197 18 C 6.758378 4.438172 4.315315 3.688902 4.375511 19 C 10.544373 9.060727 8.996843 8.950090 9.305246 20 C 7.502654 5.434373 5.336582 4.955414 5.511723 21 C 8.482712 6.470737 6.578437 6.168467 6.803584 22 C 9.383058 7.560795 7.651378 7.369523 7.922697 23 C 9.415231 7.768610 7.696287 7.573468 7.976189 24 C 8.542243 6.931484 6.669084 6.629031 6.913932 25 C 7.548028 5.726958 5.410717 5.265434 5.601763 26 C 3.337322 2.539775 1.532844 2.558715 3.018727 27 C 3.782044 3.611619 2.543930 3.642739 3.692991 28 C 4.444552 4.753106 3.816137 4.787548 4.672233 29 C 4.742526 5.124063 4.369610 5.153811 5.106089 30 C 4.388062 4.432411 3.865411 4.452800 4.639027 31 C 3.686222 3.144139 2.577029 3.157629 3.623096 32 H 3.140485 4.481393 5.305972 6.716555 7.785867 33 H 1.078456 2.876924 3.592847 4.880276 5.926891 34 H 4.464741 2.704639 1.945288 2.487507 3.101871 35 H 4.915362 2.730803 2.171459 1.090572 2.151464 36 H 8.179120 5.774228 5.907612 4.963968 5.690641 37 H 8.701974 6.610922 6.863083 6.333204 7.079025 38 H 10.208741 8.413023 8.606614 8.295977 8.897366 39 H 8.808696 7.393597 7.012014 7.103175 7.253683 40 H 7.011767 5.250291 4.704713 4.648540 4.836474 41 H 4.082512 3.851293 2.736921 3.881407 3.857125 42 H 5.574138 6.171070 5.451527 6.202235 6.065084 43 H 5.022626 5.112379 4.713665 5.127772 5.344068 44 H 2.742877 1.088974 2.195611 2.809133 4.229268 45 H 3.313078 1.088100 2.179235 2.738898 4.201448 46 H 6.167997 4.282171 2.838714 2.184460 1.090919 47 H 6.874545 4.721879 3.533648 2.171709 1.091654 48 H 5.913127 4.259363 2.851568 2.182282 1.091049 16 17 18 19 20 16 C 0.000000 17 C 2.443510 0.000000 18 C 2.237601 1.370747 0.000000 19 C 7.756085 6.616761 5.708529 0.000000 20 C 3.607343 2.538038 1.473302 4.235310 0.000000 21 C 4.734668 3.032875 2.507258 3.719993 1.404982 22 C 5.992640 4.410904 3.780631 2.453840 2.428396 23 C 6.344000 5.213553 4.280169 1.428372 2.806940 24 C 5.559908 4.949334 3.773191 2.453492 2.428626 25 C 4.175226 3.768539 2.494675 3.720789 1.404244 26 C 3.894782 6.289336 5.805127 10.363521 6.819735 27 C 4.897242 7.274554 6.595017 10.589176 7.417380 28 C 6.149588 8.564665 7.943879 11.919853 8.792626 29 C 6.614823 9.039821 8.604739 12.980796 9.603892 30 C 5.914886 8.275478 8.023158 12.808438 9.159224 31 C 4.576501 6.916704 6.674607 11.570921 7.834976 32 H 6.850263 8.016278 7.185113 9.170512 7.327283 33 H 5.761485 7.678708 7.295103 11.437910 8.182916 34 H 2.451730 4.223234 3.213553 7.156930 3.829299 35 H 2.115601 4.263360 4.336162 9.821220 5.711296 36 H 3.499660 1.078125 2.213402 6.611697 2.941753 37 H 4.841423 2.747735 2.732789 4.581979 2.163394 38 H 6.876355 5.070366 4.650535 2.677843 3.408582 39 H 6.198852 5.885369 4.639809 2.677491 3.408943 40 H 3.802068 4.042805 2.698194 4.590154 2.153469 41 H 4.911067 7.169200 6.314333 9.824895 6.950484 42 H 7.676553 10.103985 9.677848 13.994340 10.670392 43 H 6.563382 8.841259 8.728655 13.705793 9.939483 44 H 3.382687 5.146281 5.034629 9.955292 6.172866 45 H 2.576878 3.965567 3.592134 8.212701 4.549885 46 H 2.787955 4.826796 4.228458 8.629871 5.130956 47 H 2.699487 4.497776 4.417779 9.472517 5.610138 48 H 3.449588 5.726433 5.430680 10.287486 6.559947 21 22 23 24 25 21 C 0.000000 22 C 1.386000 0.000000 23 C 2.414354 1.404103 0.000000 24 C 2.791061 2.428488 1.402819 0.000000 25 C 2.416190 2.791215 2.414437 1.387276 0.000000 26 C 8.091510 9.138610 9.102054 7.995893 6.781318 27 C 8.748415 9.662082 9.425961 8.206974 7.117664 28 C 10.128173 11.041798 10.780357 9.538267 8.472831 29 C 10.904881 11.917105 11.779553 10.589818 9.443885 30 C 10.395551 11.507724 11.532558 10.436465 9.201596 31 C 9.044825 10.180710 10.267274 9.223974 7.957986 32 H 8.070903 8.556826 8.355601 7.632700 7.090800 33 H 9.197469 10.179220 10.259766 9.362005 8.289372 34 H 5.157460 6.054600 5.905657 4.789601 3.598466 35 H 6.811883 8.085145 8.421060 7.565760 6.188733 36 H 2.937008 4.257223 5.280594 5.290818 4.293388 37 H 1.082705 2.130282 3.389044 3.873556 3.403384 38 H 2.144877 1.082618 2.159620 3.409884 3.873811 39 H 3.873815 3.410094 2.158357 1.082756 2.146295 40 H 3.397433 3.872848 3.393506 2.139229 1.081641 41 H 8.298207 9.097958 8.731903 7.462544 6.473970 42 H 11.978895 12.979876 12.812829 11.601985 10.477881 43 H 11.131080 12.295058 12.401378 11.349503 10.081944 44 H 7.131426 8.301193 8.632290 7.862864 6.618733 45 H 5.485259 6.593055 6.904081 6.189176 4.995395 46 H 6.488778 7.480112 7.363752 6.205766 4.973482 47 H 6.809234 7.968911 8.128528 7.162467 5.848216 48 H 7.865839 8.973217 8.979997 7.867958 6.582738 26 27 28 29 30 26 C 0.000000 27 C 1.398805 0.000000 28 C 2.409326 1.384141 0.000000 29 C 2.836857 2.433075 1.384242 0.000000 30 C 2.450484 2.787695 2.376789 1.392109 0.000000 31 C 1.396079 2.376483 2.712650 2.395107 1.384583 32 H 5.728326 5.763710 6.582523 7.314444 7.286637 33 H 3.151493 3.683881 4.095299 4.091873 3.605688 34 H 3.209685 3.610688 4.992323 5.889138 5.654623 35 H 2.792930 4.072657 5.033334 5.106028 4.154033 36 H 7.339697 8.347797 9.632742 10.077253 9.268125 37 H 8.389889 9.188019 10.556034 11.221280 10.588111 38 H 10.111641 10.681059 12.063686 12.910377 12.454988 39 H 8.220128 8.247869 9.524637 10.665980 10.653413 40 H 5.970405 6.190426 7.521217 8.539340 8.388401 41 H 2.150690 1.080305 2.142515 3.403196 3.867803 42 H 3.918874 3.408438 2.149466 1.082189 2.163772 43 H 3.415823 3.869631 3.372881 2.161965 1.082435 44 H 2.779678 4.036160 4.982209 5.055178 4.117690 45 H 3.477313 4.502200 5.729620 6.170024 5.469408 46 H 3.358904 3.693643 4.753842 5.449745 5.227694 47 H 4.022116 4.753895 5.653623 5.965992 5.399871 48 H 2.683728 3.226189 3.948649 4.243347 3.838462 31 32 33 34 35 31 C 0.000000 32 H 6.539281 0.000000 33 H 3.096060 4.166960 0.000000 34 H 4.458489 5.179949 5.013121 0.000000 35 H 2.881505 7.163258 4.779769 3.488248 0.000000 36 H 7.911104 8.804540 8.598025 5.264487 5.202209 37 H 9.213283 8.476249 9.359611 5.681892 6.823146 38 H 11.111371 9.285120 11.012939 7.073453 8.948349 39 H 9.517860 7.733519 9.647106 5.073278 8.103899 40 H 7.204662 6.755605 7.708293 2.821308 5.656516 41 H 3.365686 5.461274 4.249140 3.165686 4.547169 42 H 3.387466 8.095934 4.860155 6.939517 6.112274 43 H 2.136671 8.051931 4.105693 6.578637 4.627867 44 H 2.865647 5.154622 2.723684 3.675561 2.540686 45 H 4.140335 4.598012 3.811038 2.589410 3.015594 46 H 4.262625 7.635027 6.299990 2.703435 3.065543 47 H 4.426588 8.727841 6.830223 3.913755 2.494281 48 H 3.057654 8.029931 5.736576 3.770661 2.477940 36 37 38 39 40 36 H 0.000000 37 H 2.322131 0.000000 38 H 4.714310 2.451103 0.000000 39 H 6.301527 4.956286 4.305495 0.000000 40 H 4.767385 4.300943 4.955449 2.465476 0.000000 41 H 8.243990 8.847320 10.138458 7.403413 5.503100 42 H 11.137649 12.301836 13.978857 11.636544 9.552471 43 H 9.785280 11.242128 13.211899 11.617435 9.308966 44 H 6.030047 7.130612 9.100024 8.384919 6.187862 45 H 4.866698 5.577675 7.403658 6.761152 4.689131 46 H 5.834013 6.920893 8.501592 6.429707 4.100588 47 H 5.384606 6.992702 8.894040 7.578965 5.197388 48 H 6.718246 8.142056 9.957909 8.133210 5.753139 41 42 43 44 45 41 H 0.000000 42 H 4.286968 0.000000 43 H 4.949869 2.518916 0.000000 44 H 4.515604 6.055870 4.596108 0.000000 45 H 4.574405 7.228384 6.124719 1.764721 0.000000 46 H 3.552210 6.396946 6.053391 4.799550 4.459719 47 H 4.937438 6.875069 5.969342 4.889981 4.837817 48 H 3.603143 5.135745 4.523316 4.417667 4.753681 46 47 48 46 H 0.000000 47 H 1.770597 0.000000 48 H 1.772702 1.766668 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): 0.2259698 0.0706896 0.0648121 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 3100.5241743521 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.004860 0.001979 0.001617 Rot= 1.000000 0.000112 -0.000089 -0.000036 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3550 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2215 1164. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82383341 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035390 0.000056382 -0.000120307 2 9 -0.000208679 -0.000147791 0.000089543 3 9 -0.000363881 0.000131668 0.000173061 4 8 -0.000694074 -0.000360490 0.000688168 5 7 -0.000359060 -0.000637811 0.000156092 6 7 -0.000052014 0.000023500 -0.000133781 7 7 -0.000288409 -0.000269627 0.000089516 8 7 0.000096311 -0.000021971 -0.000290238 9 7 -0.000359065 0.000176666 -0.000217460 10 6 0.000120645 0.000188658 -0.000115487 11 6 0.000239028 0.000375108 0.000150204 12 6 0.000366978 0.000097763 0.000060109 13 6 -0.000051450 0.000087622 0.000147505 14 6 0.000423871 0.000133968 0.000035788 15 6 0.000009862 0.000005800 0.000075762 16 6 -0.000004964 -0.000102640 0.000074535 17 6 -0.000033922 0.000113163 0.000088378 18 6 0.000162427 -0.000079073 -0.000192145 19 6 0.000582547 -0.000283056 0.000334928 20 6 0.000112208 -0.000030818 -0.000003811 21 6 0.000131047 -0.000125343 -0.000225885 22 6 0.000059073 0.000016037 -0.000353560 23 6 -0.000047524 -0.000008032 0.000060712 24 6 -0.000323340 0.000116143 0.000209673 25 6 -0.000170447 0.000109314 0.000086160 26 6 0.000013591 -0.000106032 -0.000123742 27 6 0.000026625 -0.000135609 -0.000058296 28 6 0.000273564 -0.000085044 -0.000231871 29 6 0.000139865 -0.000032699 -0.000066838 30 6 -0.000029650 -0.000030958 0.000064849 31 6 0.000018154 0.000077248 -0.000052438 32 1 0.000023750 0.000002913 0.000010950 33 1 0.000061017 0.000033074 -0.000138319 34 1 0.000199981 0.000337474 -0.000300868 35 1 -0.000116533 0.000278715 -0.000179307 36 1 0.000008369 0.000027110 -0.000010305 37 1 -0.000044566 0.000056285 -0.000008143 38 1 0.000100136 -0.000048796 0.000034426 39 1 0.000035673 -0.000011824 0.000083013 40 1 -0.000059437 0.000052144 -0.000022539 41 1 -0.000012478 0.000086627 0.000047516 42 1 0.000048240 -0.000030808 0.000030245 43 1 -0.000057842 0.000007002 0.000041499 44 1 -0.000019884 0.000027189 -0.000140814 45 1 0.000035558 -0.000045432 0.000158433 46 1 0.000016808 0.000038982 -0.000010067 47 1 -0.000032262 -0.000078313 0.000007850 48 1 0.000059541 0.000015612 -0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694074 RMS 0.000184244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768373 RMS 0.000145869 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= -1.19D-04 DEPred=-1.26D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.2426D-01 3.8229D-01 Trust test= 9.45D-01 RLast= 1.27D-01 DXMaxT set to 3.82D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00572 0.00670 0.00770 Eigenvalues --- 0.00984 0.01097 0.01215 0.01467 0.01573 Eigenvalues --- 0.01628 0.01678 0.01761 0.01807 0.01898 Eigenvalues --- 0.02023 0.02055 0.02074 0.02116 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02190 0.02195 0.02200 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02284 0.02319 0.02432 Eigenvalues --- 0.02476 0.02517 0.02729 0.03991 0.04386 Eigenvalues --- 0.04910 0.05329 0.05355 0.05436 0.05589 Eigenvalues --- 0.05928 0.06514 0.07454 0.09698 0.12811 Eigenvalues --- 0.15593 0.15769 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16159 0.16829 Eigenvalues --- 0.17482 0.18783 0.20592 0.21865 0.21988 Eigenvalues --- 0.22360 0.22727 0.22919 0.23476 0.23629 Eigenvalues --- 0.23770 0.24018 0.24502 0.24698 0.24975 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25221 Eigenvalues --- 0.25477 0.26548 0.27011 0.28318 0.28965 Eigenvalues --- 0.29367 0.30674 0.32100 0.34466 0.34605 Eigenvalues --- 0.34661 0.34745 0.34785 0.35000 0.35190 Eigenvalues --- 0.35541 0.35586 0.35645 0.35674 0.35679 Eigenvalues --- 0.35724 0.35777 0.35978 0.36118 0.36230 Eigenvalues --- 0.36591 0.37284 0.40859 0.41451 0.42171 Eigenvalues --- 0.42231 0.42724 0.43271 0.44951 0.45170 Eigenvalues --- 0.46181 0.46372 0.46427 0.46736 0.46959 Eigenvalues --- 0.47833 0.47919 0.48204 0.48869 0.50265 Eigenvalues --- 0.50972 0.51437 0.53155 0.53743 0.58547 Eigenvalues --- 0.62005 0.64272 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.33570066D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53432 0.32179 0.08048 -0.14197 0.20538 Iteration 1 RMS(Cart)= 0.01814244 RMS(Int)= 0.00005913 Iteration 2 RMS(Cart)= 0.00010969 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30731 -0.00011 0.00026 -0.00079 -0.00053 3.30678 R2 3.25945 0.00010 0.00019 0.00026 0.00045 3.25990 R3 2.58412 0.00017 0.00012 0.00022 0.00034 2.58445 R4 2.57222 -0.00042 -0.00065 -0.00009 -0.00073 2.57148 R5 2.67856 -0.00031 -0.00051 -0.00004 -0.00055 2.67801 R6 1.84498 -0.00046 -0.00013 -0.00047 -0.00060 1.84438 R7 2.57109 -0.00004 -0.00019 -0.00024 -0.00043 2.57065 R8 2.54858 0.00026 0.00046 0.00023 0.00069 2.54927 R9 2.75309 -0.00037 -0.00023 -0.00101 -0.00124 2.75185 R10 2.49732 0.00008 -0.00005 0.00016 0.00011 2.49743 R11 2.57415 -0.00019 -0.00001 -0.00036 -0.00036 2.57378 R12 2.50243 -0.00027 -0.00049 -0.00043 -0.00092 2.50151 R13 2.46210 -0.00019 -0.00004 -0.00017 -0.00021 2.46189 R14 2.61629 -0.00020 0.00005 -0.00053 -0.00048 2.61582 R15 2.18616 -0.00045 -0.00005 -0.00032 -0.00038 2.18578 R16 2.03994 0.00003 -0.00007 0.00002 -0.00005 2.03989 R17 2.03799 0.00008 -0.00004 0.00029 0.00025 2.03823 R18 2.95280 -0.00011 0.00037 -0.00120 -0.00083 2.95197 R19 2.05786 0.00006 0.00003 0.00045 0.00048 2.05835 R20 2.05621 0.00016 -0.00013 0.00076 0.00063 2.05684 R21 2.97888 -0.00077 0.00083 -0.00309 -0.00226 2.97663 R22 2.89666 -0.00000 -0.00030 0.00001 -0.00028 2.89637 R23 2.91478 -0.00003 -0.00006 0.00015 0.00009 2.91486 R24 2.85578 -0.00047 0.00049 -0.00181 -0.00133 2.85446 R25 2.06088 0.00029 0.00008 0.00064 0.00071 2.06159 R26 2.06154 -0.00001 -0.00006 0.00004 -0.00002 2.06152 R27 2.06293 0.00007 0.00003 0.00026 0.00029 2.06321 R28 2.06178 0.00001 0.00006 -0.00016 -0.00010 2.06168 R29 2.59034 0.00018 -0.00012 0.00046 0.00034 2.59068 R30 2.03736 -0.00002 -0.00002 -0.00008 -0.00009 2.03727 R31 2.78414 -0.00001 0.00008 -0.00007 0.00001 2.78414 R32 2.69923 0.00027 0.00007 0.00073 0.00080 2.70003 R33 2.65503 -0.00023 -0.00006 -0.00056 -0.00063 2.65440 R34 2.65364 -0.00032 -0.00003 -0.00088 -0.00090 2.65273 R35 2.61916 0.00004 -0.00000 0.00021 0.00021 2.61937 R36 2.04602 0.00006 0.00004 0.00013 0.00017 2.04618 R37 2.65337 -0.00023 -0.00004 -0.00066 -0.00071 2.65266 R38 2.04585 0.00002 0.00002 0.00001 0.00003 2.04588 R39 2.65094 -0.00020 -0.00006 -0.00049 -0.00054 2.65040 R40 2.62157 0.00010 -0.00001 0.00034 0.00033 2.62190 R41 2.04611 0.00000 0.00001 -0.00005 -0.00004 2.04607 R42 2.04400 0.00001 -0.00001 0.00007 0.00006 2.04407 R43 2.64336 0.00001 -0.00008 0.00002 -0.00006 2.64330 R44 2.63821 -0.00002 -0.00004 -0.00001 -0.00005 2.63816 R45 2.61565 0.00003 0.00007 -0.00006 0.00000 2.61565 R46 2.04148 -0.00004 0.00005 -0.00009 -0.00004 2.04144 R47 2.61584 -0.00006 0.00014 -0.00032 -0.00018 2.61566 R48 2.63070 0.00016 -0.00003 0.00048 0.00045 2.63115 R49 2.04504 -0.00003 0.00002 -0.00013 -0.00011 2.04493 R50 2.61648 -0.00005 0.00001 -0.00013 -0.00012 2.61637 R51 2.04550 0.00003 0.00001 0.00008 0.00009 2.04559 A1 1.55965 -0.00021 0.00016 -0.00091 -0.00074 1.55890 A2 1.87227 0.00010 -0.00035 0.00273 0.00238 1.87466 A3 1.90644 -0.00015 0.00008 0.00028 0.00036 1.90681 A4 2.11403 0.00006 -0.00078 0.00054 -0.00024 2.11379 A5 2.26271 0.00010 0.00070 -0.00083 -0.00013 2.26259 A6 1.79471 0.00007 -0.00047 -0.00067 -0.00115 1.79356 A7 1.79259 0.00015 -0.00039 -0.00031 -0.00069 1.79190 A8 1.96709 -0.00011 0.00044 -0.00065 -0.00021 1.96688 A9 2.00287 -0.00008 0.00062 0.00067 0.00129 2.00416 A10 2.12575 0.00004 -0.00031 -0.00037 -0.00068 2.12507 A11 2.15454 0.00004 -0.00031 -0.00029 -0.00061 2.15393 A12 1.92816 0.00000 0.00016 0.00003 0.00019 1.92834 A13 2.15007 0.00010 0.00002 0.00073 0.00075 2.15082 A14 2.20488 -0.00010 -0.00019 -0.00073 -0.00092 2.20396 A15 1.98687 0.00005 0.00028 0.00012 0.00040 1.98726 A16 1.89341 0.00001 0.00076 -0.00093 -0.00017 1.89324 A17 1.85309 -0.00006 -0.00093 0.00029 -0.00064 1.85245 A18 1.92904 -0.00005 0.00011 -0.00046 -0.00035 1.92870 A19 1.90753 -0.00001 -0.00034 0.00007 -0.00027 1.90726 A20 1.89033 0.00006 0.00008 0.00100 0.00108 1.89140 A21 1.91445 -0.00023 0.00013 -0.00085 -0.00072 1.91373 A22 1.92573 -0.00008 0.00135 -0.00216 -0.00081 1.92491 A23 1.86582 0.00028 -0.00094 0.00213 0.00119 1.86701 A24 1.90026 0.00017 0.00094 -0.00159 -0.00065 1.89961 A25 1.92451 0.00022 0.00011 0.00125 0.00136 1.92586 A26 1.93303 -0.00036 -0.00162 0.00127 -0.00035 1.93268 A27 1.96042 0.00019 -0.00045 0.00079 0.00033 1.96075 A28 1.93706 -0.00038 0.00228 -0.00547 -0.00319 1.93387 A29 1.87839 -0.00002 -0.00080 0.00091 0.00011 1.87850 A30 1.91401 -0.00001 0.00016 -0.00138 -0.00123 1.91278 A31 1.89144 -0.00004 -0.00080 0.00255 0.00175 1.89319 A32 1.87988 0.00028 -0.00049 0.00297 0.00248 1.88236 A33 1.93624 -0.00005 -0.00013 -0.00048 -0.00062 1.93563 A34 1.91788 0.00008 0.00024 0.00058 0.00082 1.91870 A35 1.93308 -0.00003 -0.00021 0.00021 0.00000 1.93308 A36 1.89255 -0.00001 0.00013 -0.00019 -0.00005 1.89249 A37 1.89662 -0.00000 -0.00009 -0.00042 -0.00050 1.89612 A38 1.88624 0.00001 0.00006 0.00030 0.00036 1.88660 A39 1.97904 0.00030 -0.00044 0.00133 0.00089 1.97993 A40 2.13448 0.00040 -0.00059 0.00180 0.00121 2.13569 A41 2.16935 -0.00070 0.00091 -0.00289 -0.00198 2.16738 A42 1.93084 0.00004 -0.00004 0.00048 0.00044 1.93129 A43 2.10163 -0.00003 0.00021 -0.00047 -0.00025 2.10138 A44 2.25051 -0.00001 -0.00020 0.00003 -0.00018 2.25033 A45 1.98807 -0.00002 -0.00013 -0.00024 -0.00038 1.98770 A46 2.09036 -0.00004 0.00016 -0.00028 -0.00012 2.09024 A47 2.20463 0.00006 -0.00003 0.00053 0.00051 2.20513 A48 2.11454 0.00008 -0.00001 0.00052 0.00051 2.11505 A49 2.09775 0.00003 0.00006 0.00007 0.00013 2.09788 A50 2.07090 -0.00011 -0.00005 -0.00059 -0.00064 2.07026 A51 2.11073 0.00006 0.00001 0.00033 0.00035 2.11108 A52 2.09929 -0.00007 -0.00009 -0.00041 -0.00050 2.09878 A53 2.07307 0.00001 0.00007 0.00007 0.00014 2.07321 A54 2.09158 0.00013 0.00008 0.00061 0.00069 2.09227 A55 2.09706 0.00005 0.00010 0.00046 0.00056 2.09762 A56 2.09450 -0.00018 -0.00018 -0.00107 -0.00124 2.09326 A57 2.09555 0.00013 0.00005 0.00054 0.00060 2.09614 A58 2.09662 0.00014 0.00008 0.00072 0.00080 2.09743 A59 2.09101 -0.00027 -0.00013 -0.00127 -0.00140 2.08961 A60 2.09172 0.00018 0.00010 0.00091 0.00100 2.09272 A61 2.09414 -0.00018 -0.00015 -0.00106 -0.00121 2.09293 A62 2.09732 -0.00000 0.00006 0.00016 0.00021 2.09753 A63 2.11039 0.00000 -0.00001 0.00001 0.00000 2.11039 A64 2.08556 -0.00008 -0.00007 -0.00058 -0.00065 2.08491 A65 2.08721 0.00008 0.00007 0.00058 0.00065 2.08786 A66 2.10010 0.00022 -0.00017 0.00035 0.00018 2.10028 A67 2.14994 -0.00031 -0.00000 -0.00068 -0.00068 2.14926 A68 2.03310 0.00009 0.00018 0.00032 0.00050 2.03360 A69 2.09327 -0.00007 0.00004 -0.00035 -0.00032 2.09295 A70 2.09082 -0.00001 -0.00017 0.00002 -0.00015 2.09067 A71 2.09910 0.00008 0.00013 0.00034 0.00047 2.09957 A72 2.06455 0.00006 0.00021 -0.00001 0.00020 2.06475 A73 2.07162 -0.00007 0.00006 -0.00036 -0.00030 2.07132 A74 2.14702 0.00002 -0.00027 0.00037 0.00010 2.14712 A75 2.05528 0.00001 0.00022 -0.00019 0.00003 2.05532 A76 2.10791 -0.00006 -0.00030 -0.00010 -0.00040 2.10751 A77 2.11999 0.00005 0.00008 0.00028 0.00037 2.12036 A78 2.08067 -0.00002 -0.00005 0.00004 -0.00001 2.08066 A79 2.11661 0.00007 0.00015 0.00032 0.00046 2.11707 A80 2.08590 -0.00006 -0.00010 -0.00035 -0.00045 2.08545 A81 2.08270 -0.00008 0.00010 -0.00021 -0.00011 2.08258 A82 2.04346 0.00011 0.00002 0.00040 0.00042 2.04388 A83 2.15703 -0.00004 -0.00012 -0.00018 -0.00031 2.15672 A84 3.14296 -0.00016 -0.00215 -0.00184 -0.00398 3.13898 A85 3.14167 0.00006 0.00274 -0.00315 -0.00041 3.14126 D1 -0.00105 0.00004 0.00274 -0.00508 -0.00234 -0.00339 D2 3.11485 0.00006 -0.00177 0.00509 0.00333 3.11818 D3 0.00807 -0.00005 -0.00199 0.00312 0.00113 0.00920 D4 -3.11387 -0.00002 -0.00061 0.00109 0.00048 -3.11339 D5 1.30959 -0.00020 -0.00635 0.00274 -0.00361 1.30598 D6 -0.78376 -0.00021 -0.00845 0.00660 -0.00185 -0.78561 D7 -2.88697 0.00010 -0.00670 0.00500 -0.00169 -2.88866 D8 -0.00304 -0.00001 -0.00040 0.00069 0.00029 -0.00275 D9 3.13999 0.00002 -0.00063 0.00246 0.00182 -3.14138 D10 0.00253 0.00001 -0.00015 0.00038 0.00024 0.00277 D11 -3.12606 -0.00004 0.00015 -0.00185 -0.00169 -3.12776 D12 -3.14067 -0.00002 0.00013 -0.00158 -0.00146 3.14106 D13 0.01393 -0.00007 0.00043 -0.00381 -0.00339 0.01054 D14 -1.63527 0.00002 -0.00074 0.00361 0.00287 -1.63240 D15 2.49248 0.00004 -0.00165 0.00481 0.00317 2.49565 D16 0.46406 -0.00000 -0.00162 0.00395 0.00233 0.46639 D17 1.50809 0.00005 -0.00103 0.00577 0.00473 1.51283 D18 -0.64735 0.00007 -0.00194 0.00698 0.00503 -0.64231 D19 -2.67576 0.00003 -0.00192 0.00612 0.00420 -2.67156 D20 0.00268 -0.00000 0.00083 -0.00157 -0.00074 0.00194 D21 3.13715 0.00000 -0.00005 0.00043 0.00038 3.13753 D22 -0.00124 0.00001 -0.00092 0.00180 0.00088 -0.00036 D23 -3.13558 0.00000 -0.00002 -0.00023 -0.00025 -3.13583 D24 -0.00083 -0.00001 0.00060 -0.00124 -0.00064 -0.00146 D25 3.12726 0.00004 0.00029 0.00109 0.00138 3.12864 D26 -0.00629 -0.00002 -0.00270 0.00558 0.00288 -0.00341 D27 -3.12160 -0.00006 0.00193 -0.00490 -0.00297 -3.12456 D28 0.01287 -0.00002 0.00114 -0.00315 -0.00201 0.01086 D29 3.13872 0.00000 0.00103 -0.00236 -0.00134 3.13738 D30 0.94493 0.00011 -0.00876 0.00179 -0.00697 0.93796 D31 3.05376 -0.00002 -0.00644 -0.00238 -0.00881 3.04495 D32 -1.10535 -0.00022 -0.00776 -0.00104 -0.00881 -1.11416 D33 3.08089 0.00013 -0.00748 0.00031 -0.00717 3.07371 D34 -1.09347 -0.00001 -0.00516 -0.00386 -0.00901 -1.10248 D35 1.03060 -0.00020 -0.00648 -0.00252 -0.00901 1.02159 D36 -1.12349 0.00017 -0.00753 0.00130 -0.00623 -1.12972 D37 0.98534 0.00003 -0.00520 -0.00287 -0.00807 0.97727 D38 3.10940 -0.00017 -0.00653 -0.00153 -0.00806 3.10134 D39 -1.08790 -0.00012 -0.00647 0.00035 -0.00613 -1.09403 D40 1.06182 -0.00028 -0.00492 -0.00493 -0.00984 1.05197 D41 3.11477 -0.00017 -0.00470 -0.00386 -0.00856 3.10621 D42 3.09339 0.00011 -0.00806 0.00373 -0.00433 3.08906 D43 -1.04008 -0.00005 -0.00650 -0.00154 -0.00805 -1.04813 D44 1.01287 0.00006 -0.00629 -0.00047 -0.00676 1.00611 D45 0.97452 -0.00005 -0.00779 0.00241 -0.00538 0.96914 D46 3.12423 -0.00020 -0.00623 -0.00286 -0.00909 3.11514 D47 -1.10600 -0.00010 -0.00602 -0.00179 -0.00781 -1.11381 D48 -0.00617 -0.00015 -0.01005 -0.00333 -0.01337 -0.01954 D49 -3.13717 -0.00022 -0.01185 -0.00145 -0.01330 3.13271 D50 2.07396 -0.00014 -0.01038 -0.00240 -0.01278 2.06118 D51 -1.05704 -0.00021 -0.01219 -0.00052 -0.01271 -1.06975 D52 -2.10471 -0.00002 -0.01018 -0.00274 -0.01292 -2.11763 D53 1.04748 -0.00009 -0.01199 -0.00086 -0.01285 1.03463 D54 1.03679 -0.00017 0.00176 -0.00725 -0.00550 1.03129 D55 3.12941 -0.00016 0.00199 -0.00741 -0.00542 3.12399 D56 -1.07099 -0.00011 0.00209 -0.00653 -0.00445 -1.07543 D57 -1.12581 0.00020 -0.00098 0.00027 -0.00071 -1.12652 D58 0.96682 0.00021 -0.00075 0.00011 -0.00064 0.96618 D59 3.04960 0.00026 -0.00065 0.00099 0.00033 3.04994 D60 3.10965 -0.00010 -0.00002 -0.00399 -0.00401 3.10564 D61 -1.08091 -0.00009 0.00021 -0.00415 -0.00394 -1.08485 D62 1.00188 -0.00005 0.00031 -0.00327 -0.00296 0.99892 D63 2.34383 -0.00009 -0.00206 -0.00566 -0.00772 2.33611 D64 -0.82631 -0.00005 -0.00709 0.00572 -0.00138 -0.82769 D65 -1.76316 -0.00012 -0.00093 -0.00946 -0.01039 -1.77355 D66 1.34989 -0.00008 -0.00596 0.00191 -0.00405 1.34584 D67 0.29179 -0.00001 -0.00209 -0.00547 -0.00755 0.28424 D68 -2.87835 0.00003 -0.00712 0.00590 -0.00121 -2.87956 D69 -0.01337 0.00005 0.00096 -0.00077 0.00019 -0.01318 D70 -3.13801 0.00002 0.00108 -0.00160 -0.00053 -3.13853 D71 3.10643 0.00002 -0.00057 0.00148 0.00092 3.10734 D72 -0.01821 -0.00000 -0.00045 0.00065 0.00020 -0.01801 D73 2.86172 0.00003 -0.00171 0.00521 0.00350 2.86523 D74 -0.28283 0.00003 -0.00180 0.00540 0.00361 -0.27923 D75 -0.29773 0.00005 -0.00183 0.00609 0.00425 -0.29348 D76 2.84090 0.00006 -0.00193 0.00628 0.00436 2.84526 D77 3.12825 0.00000 -0.00020 0.00035 0.00015 3.12840 D78 -0.02912 -0.00001 -0.00043 -0.00026 -0.00069 -0.02981 D79 -0.01043 -0.00000 -0.00011 0.00016 0.00005 -0.01038 D80 3.11539 -0.00002 -0.00034 -0.00045 -0.00080 3.11460 D81 -3.13039 -0.00000 0.00020 -0.00014 0.00006 -3.13033 D82 0.00299 0.00001 0.00017 0.00028 0.00045 0.00344 D83 0.00832 0.00000 0.00012 0.00005 0.00016 0.00848 D84 -3.14149 0.00001 0.00008 0.00047 0.00055 -3.14094 D85 0.00582 -0.00000 0.00004 -0.00033 -0.00030 0.00552 D86 3.13858 -0.00001 -0.00008 -0.00040 -0.00048 3.13810 D87 -3.12023 0.00001 0.00027 0.00027 0.00054 -3.11969 D88 0.01253 0.00001 0.00015 0.00021 0.00036 0.01289 D89 3.13999 0.00000 -0.00001 0.00014 0.00013 3.14013 D90 0.00106 0.00000 0.00003 0.00031 0.00034 0.00140 D91 0.00722 0.00000 0.00011 0.00020 0.00031 0.00752 D92 -3.13172 0.00001 0.00015 0.00037 0.00052 -3.13120 D93 3.14112 0.00000 0.00001 0.00006 0.00007 3.14119 D94 0.00252 -0.00001 -0.00006 -0.00041 -0.00047 0.00205 D95 -0.00313 -0.00000 -0.00003 -0.00011 -0.00014 -0.00327 D96 3.14146 -0.00001 -0.00010 -0.00058 -0.00068 3.14077 D97 -0.00164 -0.00000 -0.00005 -0.00007 -0.00012 -0.00176 D98 -3.13501 -0.00001 -0.00002 -0.00049 -0.00050 -3.13551 D99 3.13695 0.00001 0.00003 0.00040 0.00043 3.13738 D100 0.00358 0.00000 0.00006 -0.00002 0.00004 0.00362 D101 -3.13252 -0.00002 -0.00054 0.00047 -0.00007 -3.13258 D102 0.01158 -0.00007 -0.00129 -0.00005 -0.00134 0.01024 D103 -0.00083 0.00004 0.00115 -0.00129 -0.00014 -0.00097 D104 -3.13992 -0.00001 0.00040 -0.00181 -0.00141 -3.14133 D105 -0.00613 -0.00009 -0.00024 -0.00171 -0.00194 -0.00808 D106 3.13338 0.00004 0.00058 -0.00019 0.00040 3.13378 D107 -3.13751 -0.00015 -0.00197 0.00010 -0.00187 -3.13939 D108 0.00200 -0.00003 -0.00115 0.00162 0.00047 0.00247 D109 3.14089 -0.00002 -0.00034 0.00046 0.00012 3.14101 D110 -0.00082 -0.00002 -0.00040 0.00033 -0.00007 -0.00088 D111 -0.00322 0.00003 0.00042 0.00098 0.00140 -0.00182 D112 3.13826 0.00003 0.00036 0.00086 0.00121 3.13947 D113 -3.14035 -0.00002 -0.00050 0.00027 -0.00023 -3.14058 D114 0.00060 0.00001 -0.00005 0.00000 -0.00005 0.00055 D115 0.00135 -0.00002 -0.00044 0.00040 -0.00004 0.00131 D116 -3.14089 0.00001 0.00001 0.00013 0.00014 -3.14075 D117 -0.00021 0.00003 0.00046 -0.00012 0.00035 0.00014 D118 3.14150 0.00005 0.00072 0.00001 0.00073 -3.14096 D119 -3.14115 0.00000 0.00001 0.00016 0.00017 -3.14099 D120 0.00055 0.00002 0.00027 0.00028 0.00055 0.00111 D121 3.13806 0.00011 0.00115 0.00056 0.00171 3.13977 D122 -0.00150 -0.00001 0.00035 -0.00093 -0.00058 -0.00208 D123 -0.00365 0.00009 0.00090 0.00043 0.00133 -0.00231 D124 3.13998 -0.00003 0.00010 -0.00106 -0.00096 3.13902 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.076617 0.001800 NO RMS Displacement 0.018155 0.001200 NO Predicted change in Energy=-2.592663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948303 8.037826 6.744203 2 9 0 -2.005439 10.796115 2.720910 3 9 0 2.430771 9.299817 -0.051018 4 8 0 1.103796 8.452458 4.487538 5 7 0 1.103429 11.282363 5.078226 6 7 0 2.091283 11.091862 5.993844 7 7 0 2.650038 12.755204 4.567518 8 7 0 -0.482581 7.375783 6.509728 9 7 0 3.743830 4.077308 11.959421 10 6 0 2.991276 11.994347 5.644395 11 6 0 1.458673 12.279121 4.241494 12 6 0 -0.108553 10.475399 5.100055 13 6 0 -0.047224 9.217926 4.175280 14 6 0 -1.349902 8.360302 4.395844 15 6 0 -1.408155 7.132248 3.464321 16 6 0 -1.459282 7.910984 5.833828 17 6 0 -2.159357 7.312870 8.096185 18 6 0 -0.850312 7.033754 7.799645 19 6 0 2.971734 4.577549 11.258350 20 6 0 0.135306 6.410810 8.700270 21 6 0 -0.082422 6.350564 10.086634 22 6 0 0.840820 5.749567 10.927898 23 6 0 2.016000 5.196594 10.395328 24 6 0 2.249225 5.257525 9.013668 25 6 0 1.317139 5.859546 8.180717 26 6 0 0.081660 9.641417 2.707903 27 6 0 1.208282 9.276398 1.963556 28 6 0 1.320683 9.672619 0.642108 29 6 0 0.357220 10.428265 -0.003337 30 6 0 -0.770168 10.800193 0.724187 31 6 0 -0.881710 10.405222 2.046479 32 1 0 3.918389 12.111044 6.184838 33 1 0 0.832044 12.625199 3.434700 34 1 0 0.927036 7.988897 5.328042 35 1 0 -2.206974 8.999531 4.179088 36 1 0 -2.703007 7.122612 9.007499 37 1 0 -0.973024 6.789572 10.518542 38 1 0 0.661886 5.712988 11.995015 39 1 0 3.154998 4.832665 8.599678 40 1 0 1.498927 5.899015 7.115159 41 1 0 1.986670 8.684963 2.423265 42 1 0 0.482496 10.717203 -1.038627 43 1 0 -1.559138 11.390501 0.276049 44 1 0 -0.950571 11.109761 4.826169 45 1 0 -0.240977 10.156286 6.132197 46 1 0 -0.546652 6.482096 3.623054 47 1 0 -2.315281 6.557745 3.662077 48 1 0 -1.423939 7.440974 2.418038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.968304 0.000000 3 F 8.757973 5.440813 0.000000 4 O 4.656604 4.275635 4.803891 0.000000 5 N 5.451516 3.931722 5.656984 2.890895 0.000000 6 N 5.940337 5.251923 6.314034 3.195393 1.360331 7 N 7.637607 5.377868 5.772231 4.572842 2.195925 8 N 2.563799 5.326623 7.431885 2.786588 4.452639 9 N 9.363165 12.788533 13.162423 9.052113 10.307055 10 C 7.220958 5.911826 6.325534 4.176825 2.095575 11 C 6.608598 4.063441 5.314779 3.850951 1.349016 12 C 4.087685 3.059635 5.862056 2.436649 1.456217 13 C 4.050712 2.905251 4.899873 1.417142 2.530062 14 C 2.858963 3.027924 5.911916 2.457140 3.875941 15 C 3.734937 3.785939 5.638557 3.016592 5.112358 16 C 1.749873 4.279314 7.189769 2.945345 4.301699 17 C 1.725067 6.407049 9.560029 4.996915 5.959088 18 C 2.554151 6.425202 8.805308 4.098940 5.410536 19 C 8.209621 11.676074 12.267610 8.021720 9.308009 20 C 3.997752 7.717930 9.497397 4.780524 6.147234 21 C 4.715079 8.815600 10.852935 6.097125 7.128326 22 C 6.090722 10.046069 11.647696 6.989493 8.056020 23 C 6.785840 10.316167 11.230967 6.806963 8.132708 24 C 6.316237 9.400902 9.926813 5.657336 7.286921 25 C 5.000247 8.075812 8.990946 4.517552 6.251246 26 C 5.295650 2.385263 3.639595 2.371811 3.058619 27 C 6.454908 3.634711 2.356594 2.657119 3.706219 28 C 7.624458 4.080043 1.360771 4.040194 4.724153 29 C 7.884794 3.624775 2.361203 4.962776 5.206592 30 C 6.972484 2.347938 3.619127 4.815227 4.764505 31 C 5.651901 1.367633 4.073567 3.703282 3.728491 32 H 8.003466 6.987101 7.000136 4.918131 3.136129 33 H 6.803516 3.450559 5.075856 4.312086 2.139635 34 H 4.126277 4.824627 5.737074 0.976002 3.307634 35 H 2.838003 2.322631 6.284317 3.369811 4.120502 36 H 2.453629 7.314536 10.637322 6.057251 6.872530 37 H 4.439088 8.827306 11.384320 6.591765 7.354853 38 H 6.783020 10.906963 12.692565 8.003885 8.891280 39 H 7.139057 9.836298 9.762914 5.849788 7.629428 40 H 4.948735 7.454636 7.986732 3.685185 5.769398 41 H 6.591150 4.525759 2.587923 2.257155 3.817777 42 H 8.917505 4.508899 2.603868 6.004464 6.174209 43 H 7.416686 2.555352 4.516337 5.784458 5.491981 44 H 4.136009 2.375550 6.204540 3.375848 2.076593 45 H 3.491710 3.893532 6.789986 2.723296 2.046052 46 H 4.234359 4.642487 5.504853 2.711760 5.280422 47 H 3.477191 4.352652 6.620502 3.995174 6.001256 48 H 4.625540 3.418603 4.940681 3.419851 5.312293 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.549742 6.521016 0.000000 9 N 9.355373 11.451747 7.644713 0.000000 10 C 1.321583 1.361988 5.843596 10.155068 0.000000 11 C 2.209187 1.323744 5.740738 11.491653 2.097164 12 C 2.453195 3.618140 3.425594 10.140382 3.494632 13 C 3.375207 4.465581 3.005441 10.069305 4.370274 14 C 4.675123 5.945096 2.487977 10.074614 5.797498 15 C 5.858592 7.021654 3.192257 10.394341 6.909973 16 C 4.769706 6.477386 1.302777 8.904625 6.042946 17 C 6.063709 8.074700 2.309196 7.761512 7.379467 18 C 5.327489 7.445407 1.384231 6.866619 6.634032 19 C 8.421787 10.570939 6.504753 1.156665 9.301922 20 C 5.750029 7.978399 2.472130 5.393399 6.976447 21 C 6.629919 8.885178 3.742386 4.828585 7.812387 22 C 7.378934 9.633621 4.890419 3.505418 8.457963 23 C 7.357508 9.565457 5.107804 2.585457 8.350567 24 C 6.571436 8.726058 4.268430 3.507737 7.568844 25 C 5.723535 7.898224 2.886203 4.831543 6.846273 26 C 4.115797 4.444143 4.461541 11.400061 4.756588 27 C 4.507640 4.578359 5.209513 11.548890 4.910691 28 C 5.590094 5.165110 6.554097 12.855377 5.762306 29 C 6.278018 5.618219 7.241749 13.961066 6.425553 30 C 6.003520 5.503732 6.729173 13.849326 6.307369 31 C 4.989173 4.934704 5.409011 12.637426 5.519994 32 H 2.100840 2.153922 6.472773 9.895312 1.079461 33 H 3.238212 2.145992 6.224179 12.418366 3.153254 34 H 3.380408 5.124922 1.938894 8.198173 4.517167 35 H 5.113335 6.151953 3.322947 10.962387 6.175585 36 H 6.915366 8.949560 3.351604 7.716828 8.213960 37 H 6.955039 9.172242 4.081025 5.628607 8.158594 38 H 8.184712 10.426565 5.844918 3.489283 9.231029 39 H 6.862901 8.903928 4.905845 3.493588 7.749206 40 H 5.345456 7.404246 2.544359 5.641372 6.445411 41 H 4.307335 4.648090 4.950791 10.735752 4.726196 42 H 7.223864 6.346697 8.311085 14.955727 7.251748 43 H 6.790282 6.164113 7.492376 14.768394 7.063287 44 H 3.258321 3.967213 4.122617 11.062372 4.121910 45 H 2.516720 4.190533 2.816398 9.316072 3.750184 46 H 5.816295 7.103713 3.022527 9.679166 6.854755 47 H 6.738929 7.992667 3.483834 10.569358 7.851483 48 H 6.202593 7.032681 4.199087 11.360373 7.115947 11 12 13 14 15 11 C 0.000000 12 C 2.539042 0.000000 13 C 3.412187 1.562117 0.000000 14 C 4.823801 2.551567 1.575163 0.000000 15 C 5.942474 3.942239 2.589913 1.542480 0.000000 16 C 5.489135 2.989835 2.540234 1.510513 2.494716 17 C 7.253443 4.814996 4.843949 3.929995 4.695859 18 C 6.745792 4.436543 4.307154 3.687164 4.372176 19 C 10.528049 9.066278 8.989832 8.948729 9.298215 20 C 7.487927 5.435246 5.328109 4.953226 5.506169 21 C 8.466901 6.471547 6.570168 6.166899 6.798795 22 C 9.366153 7.562973 7.643035 7.367696 7.916734 23 C 9.399068 7.772994 7.688758 7.571800 7.969344 24 C 8.526513 6.935539 6.660964 6.626103 6.905524 25 C 7.533157 5.729676 5.402197 5.262333 5.593870 26 C 3.347468 2.540492 1.532695 2.557298 3.014573 27 C 3.777305 3.606838 2.543901 3.646856 3.700732 28 C 4.446175 4.749786 3.815917 4.790066 4.675996 29 C 4.759985 5.124819 4.369134 5.152041 5.099503 30 C 4.418869 4.437504 3.864746 4.446372 4.622682 31 C 3.715774 3.150717 2.576399 3.149669 3.605521 32 H 3.139274 4.479772 5.304201 6.709953 7.782140 33 H 1.078587 2.877459 3.595981 4.886106 5.932275 34 H 4.457493 2.703168 1.946421 2.488249 3.108122 35 H 4.919001 2.725754 2.170768 1.090949 2.153079 36 H 8.162351 5.765457 5.898633 4.962876 5.692412 37 H 8.686174 6.610040 6.854997 6.332193 7.075931 38 H 10.191470 8.415142 8.598586 8.294755 8.892250 39 H 8.793235 7.398552 7.004287 7.100040 7.244470 40 H 6.997522 5.252421 4.695598 4.644183 4.827070 41 H 4.062352 3.841982 2.736846 3.889625 3.875508 42 H 5.592154 6.171809 5.450988 6.200495 6.058301 43 H 5.061776 5.119828 4.712746 5.118457 5.321710 44 H 2.741114 1.089230 2.195161 2.811436 4.229021 45 H 3.312098 1.088434 2.178895 2.733166 4.198175 46 H 6.165168 4.280179 2.835339 2.184049 1.090908 47 H 6.878416 4.720746 3.533274 2.172460 1.091805 48 H 5.919637 4.258073 2.853209 2.182283 1.090995 16 17 18 19 20 16 C 0.000000 17 C 2.442562 0.000000 18 C 2.237144 1.370927 0.000000 19 C 7.757005 6.618864 5.709958 0.000000 20 C 3.606899 2.538525 1.473305 4.236738 0.000000 21 C 4.734660 3.033410 2.507334 3.720803 1.404649 22 C 5.992641 4.411754 3.780878 2.454306 2.428440 23 C 6.344508 5.215198 4.281177 1.428794 2.807945 24 C 5.559249 4.949931 3.773059 2.454177 2.428362 25 C 4.174302 3.768994 2.494358 3.721965 1.403765 26 C 3.891055 6.283143 5.796060 10.349176 6.807949 27 C 4.894819 7.266744 6.582339 10.563244 7.399066 28 C 6.146993 8.558176 7.931403 11.890765 8.773739 29 C 6.611269 9.035547 8.594612 12.957320 9.588637 30 C 5.910231 8.272704 8.015895 12.794206 9.149014 31 C 4.571523 6.913318 6.668335 11.561547 7.827042 32 H 6.832500 7.975884 7.150314 9.131825 7.289155 33 H 5.764530 7.674553 7.290221 11.425955 8.174980 34 H 2.440575 4.200649 3.190624 7.140492 3.806457 35 H 2.117107 4.265061 4.337423 9.822876 5.712166 36 H 3.498653 1.078075 2.213433 6.614103 2.942290 37 H 4.841545 2.747551 2.732597 4.582737 2.162861 38 H 6.876828 5.071480 4.651053 2.677181 3.408751 39 H 6.198190 5.886195 4.639758 2.677163 3.408695 40 H 3.800109 4.042826 2.697235 4.591455 2.152666 41 H 4.909742 7.159204 6.299239 9.792850 6.928211 42 H 7.673070 10.100182 9.667431 13.968082 10.654186 43 H 6.557890 8.839790 8.722853 13.695110 9.931564 44 H 3.392099 5.154663 5.046329 9.971320 6.186107 45 H 2.571900 3.952524 3.591918 8.229292 4.556882 46 H 2.786061 4.826997 4.223795 8.619981 5.123306 47 H 2.698239 4.500650 4.414996 9.464516 5.604494 48 H 3.448156 5.727007 5.427390 10.279701 6.554305 21 22 23 24 25 21 C 0.000000 22 C 1.386110 0.000000 23 C 2.414604 1.403730 0.000000 24 C 2.789726 2.426930 1.402531 0.000000 25 C 2.415034 2.790337 2.415039 1.387451 0.000000 26 C 8.080984 9.126399 9.088159 7.979945 6.766141 27 C 8.729880 9.640176 9.401701 8.181624 7.095056 28 C 10.109590 11.018988 10.753770 9.509903 8.448087 29 C 10.891668 11.900252 11.758153 10.565160 9.421962 30 C 10.388820 11.498688 11.519289 10.418896 9.185134 31 C 9.040088 10.174569 10.258158 9.211040 7.945249 32 H 8.025810 8.510960 8.316065 7.599941 7.059127 33 H 9.189968 10.169681 10.248720 9.349647 8.278530 34 H 5.132965 6.031618 5.887290 4.774140 3.581071 35 H 6.813945 8.086888 8.422439 7.565281 6.188046 36 H 2.937355 4.258157 5.282484 5.291804 4.294238 37 H 1.082794 2.130543 3.389251 3.872299 3.402237 38 H 2.145325 1.082632 2.158537 3.408155 3.872945 39 H 3.872459 3.408333 2.157341 1.082736 2.146564 40 H 3.396207 3.872004 3.394152 2.139811 1.081674 41 H 8.273922 9.069637 8.701918 7.433012 6.448217 42 H 11.964869 12.961618 12.789218 11.574889 10.454175 43 H 11.127858 12.289908 12.391364 11.334152 10.067185 44 H 7.146756 8.316962 8.647636 7.875437 6.630253 45 H 5.490558 6.602136 6.918581 6.204984 5.008606 46 H 6.481564 7.471441 7.354141 6.194773 4.963222 47 H 6.804669 7.962807 8.120924 7.152959 5.839526 48 H 7.861044 8.967035 8.972602 7.858875 6.574412 26 27 28 29 30 26 C 0.000000 27 C 1.398773 0.000000 28 C 2.409079 1.384143 0.000000 29 C 2.836526 2.433058 1.384146 0.000000 30 C 2.450204 2.787876 2.376935 1.392346 0.000000 31 C 1.396052 2.376802 2.712841 2.395251 1.384521 32 H 5.736604 5.761868 6.589071 7.335338 7.315710 33 H 3.161370 3.676994 4.093295 4.107563 3.639314 34 H 3.211015 3.613381 4.994783 5.890570 5.655031 35 H 2.795398 4.080344 5.040599 5.109701 4.152485 36 H 7.333735 8.339910 9.626650 10.074100 9.266808 37 H 8.381615 9.172250 10.541205 11.212474 10.585632 38 H 10.100479 10.659578 12.041644 12.895236 12.448373 39 H 8.202592 8.220376 9.492776 10.637207 10.632106 40 H 5.952993 6.166863 7.494815 8.514140 8.367488 41 H 2.150555 1.080285 2.142784 3.403323 3.867974 42 H 3.918478 3.408195 2.149089 1.082130 2.164156 43 H 3.415469 3.869848 3.373201 2.162495 1.082481 44 H 2.776434 4.026961 4.972961 5.049642 4.117600 45 H 3.477783 4.500235 5.728333 6.170623 5.471858 46 H 3.348670 3.693488 4.748939 5.435067 5.205704 47 H 4.020549 4.763564 5.660644 5.963090 5.386737 48 H 2.681940 3.240976 3.958172 4.237864 3.818494 31 32 33 34 35 31 C 0.000000 32 H 6.563292 0.000000 33 H 3.129282 4.165710 0.000000 34 H 4.458571 5.164726 5.008899 0.000000 35 H 2.877553 7.157138 4.789072 3.487621 0.000000 36 H 7.908758 8.757555 8.592505 5.240808 5.204078 37 H 9.211792 8.427632 9.353803 5.655961 6.826070 38 H 11.107345 9.235696 11.003936 7.049722 8.951002 39 H 9.502254 7.706427 9.633104 5.062530 8.102785 40 H 7.187827 6.731166 7.696237 2.808639 5.653973 41 H 3.365838 5.442334 4.228666 3.169395 4.557249 42 H 3.387665 8.119520 4.875786 6.940876 6.116224 43 H 2.136377 8.089269 4.149615 6.578344 4.622785 44 H 2.868413 5.153186 2.722216 3.676558 2.539750 45 H 4.143139 4.596105 3.810958 2.590076 3.002976 46 H 4.241318 7.627869 6.298730 2.710939 3.066484 47 H 4.412297 8.721360 6.838959 3.916154 2.498270 48 H 3.036253 8.033605 5.744497 3.780930 2.478616 36 37 38 39 40 36 H 0.000000 37 H 2.320993 0.000000 38 H 4.715379 2.451925 0.000000 39 H 6.302888 4.955006 4.303357 0.000000 40 H 4.768059 4.299610 4.954617 2.466469 0.000000 41 H 8.233235 8.825293 10.109702 7.372467 5.478437 42 H 11.135222 12.292802 13.962456 11.604611 9.525351 43 H 9.785783 11.243698 13.209893 11.597892 9.288790 44 H 6.037541 7.146163 9.116881 8.396249 6.196078 45 H 4.850993 5.577694 7.411524 6.779531 4.702960 46 H 5.835441 6.915496 8.493634 6.417914 4.088909 47 H 5.389151 6.990459 8.889038 7.568340 5.187089 48 H 6.719997 8.139153 9.952642 8.122969 5.743147 41 42 43 44 45 41 H 0.000000 42 H 4.286868 0.000000 43 H 4.950073 2.519915 0.000000 44 H 4.503441 6.050093 4.599213 0.000000 45 H 4.569833 7.229022 6.128239 1.765885 0.000000 46 H 3.565087 6.381736 6.026609 4.798533 4.459698 47 H 4.956460 6.872065 5.949158 4.892688 4.832570 48 H 3.630399 5.129981 4.495015 4.413974 4.750504 46 47 48 46 H 0.000000 47 H 1.770676 0.000000 48 H 1.772328 1.766980 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): 0.2253333 0.0709063 0.0650044 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 3101.8948433025 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= 0.003299 0.002141 -0.003088 Rot= 1.000000 -0.000124 0.000042 -0.000053 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3301 3035. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2284 2151. Error on total polarization charges = 0.01973 SCF Done: E(RB3LYP) = -1795.82384007 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000155563 -0.000276719 -0.000049047 2 9 0.000023370 0.000070185 0.000022017 3 9 -0.000105235 0.000045075 0.000054705 4 8 0.000067139 0.000250940 -0.000517754 5 7 -0.000479447 -0.000329818 -0.000241778 6 7 0.000026949 0.000505698 -0.000387763 7 7 -0.000156576 -0.000292664 0.000341202 8 7 -0.000171011 -0.000385311 0.000155403 9 7 0.000001684 -0.000047458 -0.000096716 10 6 0.000853134 0.000052346 0.000326928 11 6 -0.000270099 0.000041338 -0.000127798 12 6 0.000013827 0.000225177 0.000051927 13 6 0.000293347 -0.000257757 0.000176816 14 6 0.000063215 -0.000118224 0.000044842 15 6 -0.000052996 0.000031998 -0.000026147 16 6 -0.000220744 0.000386477 0.000037353 17 6 0.000049747 0.000091356 0.000212359 18 6 -0.000121484 0.000026531 0.000056483 19 6 -0.000079500 0.000129949 0.000137348 20 6 -0.000045368 0.000011867 -0.000005069 21 6 0.000007187 -0.000033538 0.000127566 22 6 -0.000158029 0.000074514 0.000031812 23 6 0.000104420 -0.000078025 -0.000133341 24 6 -0.000022542 0.000028810 -0.000087892 25 6 0.000147263 -0.000036535 -0.000023606 26 6 0.000161575 0.000062002 0.000051130 27 6 -0.000010198 0.000002220 0.000042547 28 6 0.000140738 -0.000060319 -0.000152967 29 6 -0.000059014 0.000041311 0.000060201 30 6 0.000001337 0.000010353 0.000006259 31 6 0.000048695 0.000033884 -0.000099733 32 1 0.000057788 0.000018485 0.000044113 33 1 -0.000081660 -0.000102457 -0.000021307 34 1 -0.000155152 -0.000016002 -0.000004409 35 1 0.000021506 -0.000136134 0.000007784 36 1 -0.000012030 0.000013415 0.000021138 37 1 0.000011670 -0.000030102 0.000036655 38 1 -0.000038321 0.000009987 0.000020178 39 1 0.000022629 -0.000011213 -0.000043046 40 1 0.000034206 -0.000029771 0.000010204 41 1 -0.000030001 -0.000003189 0.000024128 42 1 0.000009797 -0.000006112 -0.000007774 43 1 -0.000005633 -0.000001890 -0.000001040 44 1 0.000003000 -0.000023736 -0.000008137 45 1 -0.000081629 0.000064588 -0.000032364 46 1 0.000015427 0.000031951 0.000022411 47 1 0.000024537 0.000023037 -0.000005506 48 1 -0.000003081 -0.000006520 -0.000050316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853134 RMS 0.000156564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633060 RMS 0.000131191 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.66D-06 DEPred=-2.59D-05 R= 2.57D-01 Trust test= 2.57D-01 RLast= 5.32D-02 DXMaxT set to 3.82D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00261 0.00530 0.00674 0.00784 Eigenvalues --- 0.00963 0.01089 0.01249 0.01463 0.01561 Eigenvalues --- 0.01657 0.01695 0.01761 0.01837 0.01921 Eigenvalues --- 0.02035 0.02056 0.02093 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02161 0.02188 Eigenvalues --- 0.02195 0.02200 0.02208 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02334 0.02432 Eigenvalues --- 0.02465 0.02523 0.02823 0.04204 0.04380 Eigenvalues --- 0.04928 0.05324 0.05395 0.05433 0.05580 Eigenvalues --- 0.05926 0.06825 0.07778 0.09702 0.12825 Eigenvalues --- 0.15457 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16233 0.17192 Eigenvalues --- 0.18205 0.19044 0.20602 0.21946 0.21988 Eigenvalues --- 0.22360 0.22757 0.22964 0.23556 0.23580 Eigenvalues --- 0.23763 0.24096 0.24561 0.24929 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25198 0.25469 Eigenvalues --- 0.26365 0.26780 0.28314 0.28827 0.29271 Eigenvalues --- 0.29488 0.32011 0.32910 0.34348 0.34585 Eigenvalues --- 0.34711 0.34748 0.34899 0.34970 0.35336 Eigenvalues --- 0.35576 0.35645 0.35666 0.35673 0.35721 Eigenvalues --- 0.35772 0.35926 0.36067 0.36199 0.36270 Eigenvalues --- 0.36586 0.37416 0.40778 0.41460 0.42164 Eigenvalues --- 0.42435 0.42740 0.43241 0.45156 0.45207 Eigenvalues --- 0.46219 0.46379 0.46426 0.46790 0.46971 Eigenvalues --- 0.47791 0.48057 0.48204 0.49215 0.50594 Eigenvalues --- 0.51113 0.51524 0.53136 0.53826 0.58641 Eigenvalues --- 0.62658 0.64234 1.30029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.14758080D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66095 0.47060 -0.05690 -0.02799 -0.04816 RFO-DIIS coefs: 0.00150 Iteration 1 RMS(Cart)= 0.01082036 RMS(Int)= 0.00002203 Iteration 2 RMS(Cart)= 0.00003901 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30678 -0.00002 0.00003 -0.00020 -0.00017 3.30661 R2 3.25990 -0.00001 -0.00011 0.00014 0.00003 3.25993 R3 2.58445 0.00001 -0.00010 0.00016 0.00006 2.58451 R4 2.57148 -0.00013 0.00030 -0.00045 -0.00015 2.57133 R5 2.67801 -0.00031 0.00023 -0.00063 -0.00040 2.67762 R6 1.84438 0.00003 0.00028 -0.00036 -0.00007 1.84430 R7 2.57065 0.00029 0.00001 0.00022 0.00023 2.57089 R8 2.54927 -0.00018 -0.00016 0.00004 -0.00012 2.54915 R9 2.75185 -0.00010 0.00036 -0.00062 -0.00026 2.75159 R10 2.49743 0.00006 -0.00003 0.00012 0.00009 2.49752 R11 2.57378 -0.00004 0.00010 -0.00019 -0.00010 2.57369 R12 2.50151 0.00036 0.00017 0.00004 0.00021 2.50172 R13 2.46189 0.00019 0.00011 -0.00000 0.00011 2.46200 R14 2.61582 0.00014 0.00013 -0.00007 0.00007 2.61588 R15 2.18578 -0.00004 0.00010 -0.00017 -0.00007 2.18571 R16 2.03989 0.00007 -0.00002 0.00013 0.00011 2.03999 R17 2.03823 0.00003 -0.00007 0.00015 0.00008 2.03831 R18 2.95197 0.00009 0.00017 -0.00012 0.00006 2.95203 R19 2.05835 -0.00001 -0.00008 0.00010 0.00002 2.05837 R20 2.05684 -0.00004 -0.00017 0.00020 0.00003 2.05687 R21 2.97663 0.00045 0.00082 -0.00053 0.00029 2.97692 R22 2.89637 0.00007 -0.00006 0.00014 0.00008 2.89645 R23 2.91486 -0.00003 0.00001 -0.00007 -0.00005 2.91481 R24 2.85446 0.00046 0.00046 -0.00003 0.00043 2.85489 R25 2.06159 -0.00010 -0.00021 0.00022 0.00001 2.06160 R26 2.06152 -0.00000 0.00000 -0.00001 -0.00001 2.06151 R27 2.06321 -0.00003 -0.00006 0.00005 -0.00001 2.06321 R28 2.06168 0.00005 0.00001 0.00005 0.00006 2.06174 R29 2.59068 -0.00011 -0.00011 0.00007 -0.00004 2.59064 R30 2.03727 0.00002 0.00001 0.00000 0.00002 2.03728 R31 2.78414 -0.00002 0.00002 -0.00005 -0.00004 2.78411 R32 2.70003 -0.00006 -0.00019 0.00023 0.00004 2.70007 R33 2.65440 0.00009 0.00015 -0.00014 0.00001 2.65441 R34 2.65273 0.00014 0.00021 -0.00019 0.00001 2.65274 R35 2.61937 -0.00015 -0.00003 -0.00009 -0.00012 2.61925 R36 2.04618 -0.00001 -0.00005 0.00006 0.00002 2.04620 R37 2.65266 0.00014 0.00015 -0.00011 0.00004 2.65271 R38 2.04588 0.00003 -0.00002 0.00006 0.00004 2.04592 R39 2.65040 0.00005 0.00012 -0.00015 -0.00003 2.65037 R40 2.62190 -0.00012 -0.00005 -0.00001 -0.00007 2.62184 R41 2.04607 0.00004 -0.00000 0.00005 0.00005 2.04612 R42 2.04407 -0.00001 -0.00002 0.00001 -0.00000 2.04406 R43 2.64330 -0.00002 -0.00001 -0.00000 -0.00001 2.64329 R44 2.63816 0.00005 0.00001 0.00004 0.00005 2.63821 R45 2.61565 0.00008 -0.00003 0.00011 0.00008 2.61573 R46 2.04144 -0.00001 0.00003 -0.00006 -0.00003 2.04141 R47 2.61566 0.00002 0.00002 -0.00004 -0.00002 2.61564 R48 2.63115 -0.00004 -0.00008 0.00012 0.00003 2.63118 R49 2.04493 0.00001 0.00002 -0.00003 -0.00001 2.04492 R50 2.61637 -0.00004 0.00003 -0.00009 -0.00006 2.61631 R51 2.04559 0.00000 -0.00002 0.00004 0.00002 2.04561 A1 1.55890 0.00028 0.00024 0.00017 0.00040 1.55930 A2 1.87466 -0.00025 -0.00051 -0.00013 -0.00064 1.87402 A3 1.90681 -0.00027 0.00012 -0.00068 -0.00056 1.90625 A4 2.11379 0.00040 -0.00004 0.00087 0.00083 2.11462 A5 2.26259 -0.00013 -0.00008 -0.00019 -0.00028 2.26231 A6 1.79356 0.00056 -0.00011 0.00121 0.00110 1.79466 A7 1.79190 0.00044 -0.00015 0.00107 0.00092 1.79282 A8 1.96688 0.00014 0.00018 0.00006 0.00023 1.96711 A9 2.00416 -0.00063 0.00013 -0.00140 -0.00128 2.00289 A10 2.12507 0.00032 -0.00007 0.00071 0.00064 2.12571 A11 2.15393 0.00031 -0.00006 0.00069 0.00063 2.15457 A12 1.92834 -0.00009 0.00002 -0.00020 -0.00019 1.92816 A13 2.15082 -0.00008 -0.00012 0.00001 -0.00011 2.15071 A14 2.20396 0.00017 0.00010 0.00021 0.00031 2.20427 A15 1.98726 -0.00017 0.00004 -0.00035 -0.00031 1.98696 A16 1.89324 0.00001 -0.00003 -0.00053 -0.00056 1.89268 A17 1.85245 0.00012 0.00005 0.00071 0.00076 1.85320 A18 1.92870 0.00000 0.00017 -0.00063 -0.00047 1.92823 A19 1.90726 0.00009 -0.00002 0.00064 0.00062 1.90788 A20 1.89140 -0.00005 -0.00023 0.00024 0.00002 1.89142 A21 1.91373 0.00021 0.00018 0.00045 0.00063 1.91436 A22 1.92491 0.00003 0.00070 -0.00027 0.00042 1.92534 A23 1.86701 -0.00018 -0.00070 0.00017 -0.00054 1.86647 A24 1.89961 -0.00002 0.00018 0.00014 0.00033 1.89994 A25 1.92586 -0.00022 -0.00047 -0.00022 -0.00070 1.92517 A26 1.93268 0.00017 0.00011 -0.00026 -0.00015 1.93254 A27 1.96075 -0.00027 0.00006 -0.00028 -0.00021 1.96054 A28 1.93387 0.00054 0.00137 0.00022 0.00158 1.93545 A29 1.87850 -0.00007 -0.00024 -0.00038 -0.00062 1.87788 A30 1.91278 -0.00009 0.00029 -0.00022 0.00006 1.91284 A31 1.89319 0.00010 -0.00059 0.00016 -0.00044 1.89276 A32 1.88236 -0.00021 -0.00099 0.00054 -0.00045 1.88192 A33 1.93563 -0.00007 0.00019 -0.00047 -0.00028 1.93534 A34 1.91870 -0.00000 -0.00021 0.00033 0.00012 1.91882 A35 1.93308 0.00004 0.00000 0.00010 0.00010 1.93319 A36 1.89249 0.00003 -0.00000 0.00005 0.00005 1.89254 A37 1.89612 0.00001 0.00013 -0.00019 -0.00007 1.89605 A38 1.88660 -0.00001 -0.00011 0.00020 0.00009 1.88669 A39 1.97993 -0.00033 -0.00032 -0.00008 -0.00040 1.97953 A40 2.13569 -0.00015 -0.00037 0.00041 0.00004 2.13574 A41 2.16738 0.00047 0.00065 -0.00037 0.00028 2.16766 A42 1.93129 -0.00016 -0.00008 -0.00022 -0.00030 1.93099 A43 2.10138 0.00007 0.00003 0.00004 0.00007 2.10145 A44 2.25033 0.00008 0.00004 0.00014 0.00018 2.25052 A45 1.98770 0.00006 -0.00002 0.00010 0.00008 1.98778 A46 2.09024 -0.00002 0.00010 -0.00015 -0.00005 2.09019 A47 2.20513 -0.00004 -0.00008 0.00006 -0.00002 2.20511 A48 2.11505 -0.00004 -0.00012 0.00010 -0.00002 2.11502 A49 2.09788 -0.00001 -0.00000 0.00002 0.00002 2.09790 A50 2.07026 0.00005 0.00013 -0.00012 0.00000 2.07026 A51 2.11108 -0.00003 -0.00006 0.00007 0.00000 2.11108 A52 2.09878 0.00006 0.00011 -0.00001 0.00010 2.09888 A53 2.07321 -0.00003 -0.00004 -0.00006 -0.00010 2.07311 A54 2.09227 -0.00004 -0.00016 0.00019 0.00003 2.09230 A55 2.09762 -0.00002 -0.00014 0.00014 0.00000 2.09762 A56 2.09326 0.00005 0.00030 -0.00033 -0.00003 2.09323 A57 2.09614 -0.00007 -0.00014 0.00010 -0.00004 2.09610 A58 2.09743 -0.00000 -0.00019 0.00028 0.00010 2.09752 A59 2.08961 0.00008 0.00033 -0.00038 -0.00006 2.08956 A60 2.09272 -0.00004 -0.00024 0.00030 0.00006 2.09278 A61 2.09293 0.00005 0.00029 -0.00033 -0.00004 2.09289 A62 2.09753 -0.00001 -0.00005 0.00003 -0.00002 2.09752 A63 2.11039 -0.00002 0.00001 -0.00005 -0.00004 2.11035 A64 2.08491 0.00006 0.00017 -0.00009 0.00008 2.08498 A65 2.08786 -0.00003 -0.00018 0.00014 -0.00004 2.08782 A66 2.10028 -0.00001 -0.00020 0.00030 0.00010 2.10038 A67 2.14926 0.00005 0.00029 -0.00039 -0.00010 2.14915 A68 2.03360 -0.00004 -0.00009 0.00009 0.00000 2.03361 A69 2.09295 0.00001 0.00005 -0.00010 -0.00004 2.09290 A70 2.09067 -0.00004 0.00006 -0.00019 -0.00013 2.09054 A71 2.09957 0.00003 -0.00011 0.00028 0.00017 2.09974 A72 2.06475 0.00003 -0.00009 0.00015 0.00006 2.06481 A73 2.07132 -0.00000 0.00007 -0.00015 -0.00007 2.07124 A74 2.14712 -0.00003 0.00002 -0.00000 0.00001 2.14713 A75 2.05532 0.00002 -0.00004 0.00007 0.00003 2.05535 A76 2.10751 -0.00002 0.00015 -0.00024 -0.00009 2.10742 A77 2.12036 0.00000 -0.00011 0.00017 0.00006 2.12042 A78 2.08066 -0.00001 0.00002 -0.00006 -0.00004 2.08062 A79 2.11707 0.00001 -0.00014 0.00022 0.00009 2.11716 A80 2.08545 0.00000 0.00012 -0.00016 -0.00004 2.08541 A81 2.08258 -0.00001 0.00006 -0.00014 -0.00007 2.08251 A82 2.04388 -0.00003 -0.00010 0.00013 0.00003 2.04391 A83 2.15672 0.00004 0.00004 0.00000 0.00004 2.15677 A84 3.13898 0.00019 0.00161 0.00208 0.00369 3.14267 A85 3.14126 0.00009 -0.00009 0.00320 0.00311 3.14437 D1 -0.00339 0.00014 0.00042 0.00404 0.00446 0.00106 D2 3.11818 0.00004 -0.00156 0.00222 0.00066 3.11884 D3 0.00920 -0.00011 -0.00005 -0.00373 -0.00377 0.00543 D4 -3.11339 -0.00004 -0.00004 -0.00173 -0.00178 -3.11517 D5 1.30598 0.00017 0.00191 -0.00067 0.00125 1.30723 D6 -0.78561 0.00004 0.00114 -0.00096 0.00018 -0.78543 D7 -2.88866 -0.00008 0.00103 -0.00059 0.00045 -2.88822 D8 -0.00275 -0.00003 -0.00005 -0.00075 -0.00080 -0.00355 D9 -3.14138 -0.00002 -0.00031 0.00032 0.00001 -3.14137 D10 0.00277 0.00000 -0.00013 0.00042 0.00030 0.00306 D11 -3.12776 -0.00001 0.00054 -0.00090 -0.00035 -3.12811 D12 3.14106 -0.00001 0.00016 -0.00076 -0.00060 3.14046 D13 0.01054 -0.00003 0.00083 -0.00208 -0.00125 0.00929 D14 -1.63240 -0.00008 -0.00033 0.00001 -0.00031 -1.63272 D15 2.49565 0.00003 -0.00055 0.00147 0.00092 2.49657 D16 0.46639 0.00002 -0.00030 0.00109 0.00079 0.46718 D17 1.51283 -0.00006 -0.00064 0.00132 0.00068 1.51350 D18 -0.64231 0.00005 -0.00086 0.00278 0.00192 -0.64039 D19 -2.67156 0.00004 -0.00061 0.00239 0.00178 -2.66978 D20 0.00194 0.00005 0.00022 0.00086 0.00107 0.00301 D21 3.13753 -0.00001 -0.00006 -0.00005 -0.00011 3.13742 D22 -0.00036 -0.00005 -0.00029 -0.00062 -0.00091 -0.00126 D23 -3.13583 0.00001 -0.00001 0.00031 0.00030 -3.13553 D24 -0.00146 0.00003 0.00024 0.00009 0.00033 -0.00113 D25 3.12864 0.00004 -0.00046 0.00146 0.00100 3.12965 D26 -0.00341 -0.00012 -0.00068 -0.00319 -0.00387 -0.00729 D27 -3.12456 -0.00002 0.00136 -0.00135 0.00001 -3.12455 D28 0.01086 0.00004 0.00065 0.00023 0.00089 0.01175 D29 3.13738 0.00004 0.00032 0.00111 0.00143 3.13881 D30 0.93796 -0.00001 0.00073 0.00611 0.00684 0.94480 D31 3.04495 0.00015 0.00181 0.00614 0.00795 3.05290 D32 -1.11416 0.00021 0.00176 0.00577 0.00754 -1.10663 D33 3.07371 -0.00012 0.00085 0.00468 0.00553 3.07925 D34 -1.10248 0.00003 0.00193 0.00471 0.00664 -1.09584 D35 1.02159 0.00010 0.00188 0.00434 0.00623 1.02782 D36 -1.12972 -0.00012 0.00066 0.00499 0.00565 -1.12407 D37 0.97727 0.00003 0.00174 0.00502 0.00676 0.98403 D38 3.10134 0.00010 0.00169 0.00465 0.00635 3.10769 D39 -1.09403 0.00013 0.00353 0.00072 0.00424 -1.08978 D40 1.05197 0.00021 0.00495 0.00039 0.00534 1.05731 D41 3.10621 0.00021 0.00438 0.00094 0.00531 3.11152 D42 3.08906 -0.00014 0.00276 0.00024 0.00301 3.09206 D43 -1.04813 -0.00006 0.00418 -0.00008 0.00410 -1.04402 D44 1.00611 -0.00006 0.00361 0.00046 0.00408 1.01018 D45 0.96914 0.00003 0.00316 0.00059 0.00375 0.97289 D46 3.11514 0.00011 0.00458 0.00026 0.00485 3.11999 D47 -1.11381 0.00012 0.00401 0.00081 0.00482 -1.10899 D48 -0.01954 0.00006 0.00607 -0.00168 0.00439 -0.01515 D49 3.13271 0.00009 0.00656 -0.00195 0.00460 3.13732 D50 2.06118 0.00009 0.00561 -0.00117 0.00444 2.06562 D51 -1.06975 0.00012 0.00609 -0.00144 0.00465 -1.06510 D52 -2.11763 0.00004 0.00560 -0.00130 0.00429 -2.11333 D53 1.03463 0.00006 0.00608 -0.00157 0.00451 1.03913 D54 1.03129 0.00021 0.00170 -0.00106 0.00065 1.03194 D55 3.12399 0.00020 0.00169 -0.00109 0.00060 3.12459 D56 -1.07543 0.00021 0.00142 -0.00057 0.00085 -1.07458 D57 -1.12652 -0.00023 -0.00031 -0.00098 -0.00129 -1.12781 D58 0.96618 -0.00023 -0.00033 -0.00101 -0.00134 0.96484 D59 3.04994 -0.00022 -0.00060 -0.00049 -0.00109 3.04885 D60 3.10564 0.00002 0.00106 -0.00160 -0.00054 3.10510 D61 -1.08485 0.00001 0.00104 -0.00162 -0.00058 -1.08543 D62 0.99892 0.00003 0.00077 -0.00110 -0.00034 0.99858 D63 2.33611 0.00007 0.00170 -0.00417 -0.00248 2.33363 D64 -0.82769 -0.00005 -0.00052 -0.00618 -0.00670 -0.83439 D65 -1.77355 0.00003 0.00293 -0.00453 -0.00161 -1.77516 D66 1.34584 -0.00009 0.00071 -0.00654 -0.00583 1.34001 D67 0.28424 -0.00002 0.00181 -0.00416 -0.00235 0.28189 D68 -2.87956 -0.00014 -0.00041 -0.00617 -0.00657 -2.88613 D69 -0.01318 0.00007 -0.00032 0.00282 0.00250 -0.01068 D70 -3.13853 0.00006 0.00004 0.00188 0.00192 -3.13661 D71 3.10734 -0.00001 -0.00032 0.00061 0.00029 3.10763 D72 -0.01801 -0.00001 0.00004 -0.00033 -0.00029 -0.01830 D73 2.86523 0.00004 -0.00065 0.00293 0.00227 2.86750 D74 -0.27923 0.00004 -0.00070 0.00299 0.00229 -0.27693 D75 -0.29348 0.00004 -0.00103 0.00392 0.00289 -0.29059 D76 2.84526 0.00004 -0.00107 0.00398 0.00291 2.84817 D77 3.12840 0.00000 -0.00001 0.00008 0.00007 3.12847 D78 -0.02981 0.00001 0.00020 -0.00005 0.00015 -0.02967 D79 -0.01038 0.00000 0.00004 0.00001 0.00005 -0.01033 D80 3.11460 0.00001 0.00024 -0.00012 0.00013 3.11472 D81 -3.13033 -0.00000 -0.00003 -0.00008 -0.00011 -3.13043 D82 0.00344 -0.00001 -0.00015 0.00006 -0.00009 0.00335 D83 0.00848 -0.00000 -0.00007 -0.00002 -0.00009 0.00839 D84 -3.14094 -0.00001 -0.00019 0.00012 -0.00007 -3.14101 D85 0.00552 0.00000 0.00004 -0.00000 0.00004 0.00557 D86 3.13810 0.00001 0.00010 -0.00005 0.00004 3.13815 D87 -3.11969 -0.00001 -0.00016 0.00013 -0.00003 -3.11973 D88 0.01289 -0.00000 -0.00011 0.00007 -0.00003 0.01285 D89 3.14013 -0.00000 -0.00005 0.00003 -0.00003 3.14010 D90 0.00140 -0.00001 -0.00009 -0.00001 -0.00010 0.00130 D91 0.00752 -0.00000 -0.00010 0.00008 -0.00003 0.00750 D92 -3.13120 -0.00001 -0.00014 0.00004 -0.00010 -3.13130 D93 3.14119 -0.00000 0.00002 -0.00003 -0.00001 3.14118 D94 0.00205 0.00000 0.00014 -0.00017 -0.00003 0.00202 D95 -0.00327 0.00000 0.00005 0.00001 0.00006 -0.00321 D96 3.14077 0.00001 0.00018 -0.00014 0.00005 3.14082 D97 -0.00176 0.00000 0.00003 0.00000 0.00003 -0.00173 D98 -3.13551 0.00000 0.00014 -0.00013 0.00001 -3.13550 D99 3.13738 -0.00000 -0.00010 0.00015 0.00005 3.13743 D100 0.00362 0.00000 0.00002 0.00001 0.00003 0.00365 D101 -3.13258 0.00000 0.00020 -0.00022 -0.00002 -3.13260 D102 0.01024 0.00002 0.00068 -0.00071 -0.00003 0.01021 D103 -0.00097 -0.00002 -0.00025 0.00004 -0.00022 -0.00119 D104 -3.14133 -0.00001 0.00022 -0.00045 -0.00023 -3.14156 D105 -0.00808 0.00003 0.00070 -0.00067 0.00003 -0.00805 D106 3.13378 -0.00001 -0.00031 0.00024 -0.00007 3.13371 D107 -3.13939 0.00006 0.00117 -0.00093 0.00023 -3.13915 D108 0.00247 0.00001 0.00015 -0.00002 0.00013 0.00260 D109 3.14101 0.00001 0.00009 -0.00002 0.00007 3.14107 D110 -0.00088 0.00002 0.00011 0.00012 0.00024 -0.00065 D111 -0.00182 -0.00001 -0.00039 0.00047 0.00008 -0.00174 D112 3.13947 0.00000 -0.00037 0.00061 0.00025 3.13972 D113 -3.14058 0.00001 0.00017 -0.00015 0.00002 -3.14055 D114 0.00055 0.00000 -0.00003 0.00015 0.00011 0.00066 D115 0.00131 -0.00000 0.00014 -0.00029 -0.00015 0.00117 D116 -3.14075 -0.00001 -0.00006 0.00000 -0.00006 -3.14080 D117 0.00014 -0.00001 -0.00024 0.00029 0.00005 0.00019 D118 -3.14096 -0.00001 -0.00043 0.00052 0.00008 -3.14087 D119 -3.14099 -0.00000 -0.00004 -0.00000 -0.00004 -3.14102 D120 0.00111 -0.00001 -0.00023 0.00022 -0.00001 0.00110 D121 3.13977 -0.00004 -0.00090 0.00075 -0.00015 3.13962 D122 -0.00208 0.00000 0.00010 -0.00015 -0.00005 -0.00214 D123 -0.00231 -0.00004 -0.00071 0.00053 -0.00018 -0.00250 D124 3.13902 0.00001 0.00028 -0.00037 -0.00008 3.13894 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.057090 0.001800 NO RMS Displacement 0.010823 0.001200 NO Predicted change in Energy=-1.070923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944589 8.038420 6.743495 2 9 0 -1.999565 10.803483 2.730625 3 9 0 2.423481 9.300656 -0.058614 4 8 0 1.111459 8.452792 4.483607 5 7 0 1.104090 11.287205 5.070337 6 7 0 2.100900 11.103003 5.977683 7 7 0 2.637308 12.769944 4.548452 8 7 0 -0.480537 7.370374 6.512473 9 7 0 3.732904 4.062599 11.965722 10 6 0 2.993145 12.010656 5.621640 11 6 0 1.446207 12.286764 4.231581 12 6 0 -0.102911 10.473358 5.101508 13 6 0 -0.041380 9.216797 4.175456 14 6 0 -1.342600 8.356893 4.396853 15 6 0 -1.397915 7.127530 3.466927 16 6 0 -1.454411 7.909478 5.835484 17 6 0 -2.158301 7.315823 8.098307 18 6 0 -0.850222 7.031368 7.802668 19 6 0 2.961780 4.567715 11.267143 20 6 0 0.132792 6.406422 8.704720 21 6 0 -0.087224 6.346425 10.090738 22 6 0 0.833538 5.743653 10.933345 23 6 0 2.008580 5.188587 10.402594 24 6 0 2.244021 5.249195 9.021309 25 6 0 1.314390 5.852970 8.186945 26 6 0 0.084165 9.642857 2.708487 27 6 0 1.207468 9.276359 1.959877 28 6 0 1.316718 9.674973 0.638841 29 6 0 0.353350 10.434680 -0.001936 30 6 0 -0.770721 10.808215 0.729919 31 6 0 -0.879146 10.410774 2.051696 32 1 0 3.923913 12.132935 6.154628 33 1 0 0.810981 12.629061 3.429858 34 1 0 0.936683 7.987324 5.323426 35 1 0 -2.200387 8.994361 4.177732 36 1 0 -2.703150 7.129057 9.009637 37 1 0 -0.977696 6.786945 10.521391 38 1 0 0.652840 5.707251 12.000192 39 1 0 3.149677 4.822686 8.608698 40 1 0 1.497960 5.892128 7.121683 41 1 0 1.985650 8.681964 2.416068 42 1 0 0.476213 10.725370 -1.037019 43 1 0 -1.559521 11.401620 0.285565 44 1 0 -0.950205 11.103189 4.833450 45 1 0 -0.226488 10.153525 6.134540 46 1 0 -0.535367 6.479236 3.627545 47 1 0 -2.304199 6.551655 3.664536 48 1 0 -1.413034 7.434737 2.420153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964048 0.000000 3 F 8.756603 5.440742 0.000000 4 O 4.661579 4.275180 4.803337 0.000000 5 N 5.453977 3.916747 5.656263 2.894513 0.000000 6 N 5.952738 5.238979 6.307884 3.199200 1.360455 7 N 7.639575 5.354629 5.771199 4.579326 2.195822 8 N 2.563437 5.328796 7.438985 2.796852 4.464568 9 N 9.363104 12.790142 13.180914 9.062440 10.327243 10 C 7.231452 5.894267 6.319328 4.182614 2.096627 11 C 6.605848 4.040585 5.317676 3.856801 1.348953 12 C 4.086585 3.054073 5.863851 2.437044 1.456081 13 C 4.051175 2.905099 4.899991 1.416933 2.529724 14 C 2.859111 3.032116 5.909759 2.457464 3.876417 15 C 3.736016 3.796940 5.635155 3.014451 5.112127 16 C 1.749783 4.279323 7.191231 2.950669 4.305859 17 C 1.725082 6.403201 9.563872 5.005006 5.965206 18 C 2.553893 6.424598 8.812863 4.109112 5.421911 19 C 8.209407 11.677837 12.286711 8.033298 9.327538 20 C 3.997511 7.718219 9.508936 4.791995 6.162322 21 C 4.715020 8.814402 10.864643 6.108481 7.143876 22 C 6.090570 10.045545 11.662047 7.001128 8.073354 23 C 6.785604 10.317528 11.248028 6.818670 8.151332 24 C 6.315844 9.403768 9.944423 5.668904 7.305285 25 C 4.999863 8.078447 9.005880 4.529345 6.268045 26 C 5.294228 2.385262 3.639554 2.371210 3.053271 27 C 6.454073 3.634725 2.356604 2.656443 3.705287 28 C 7.622588 4.080053 1.360691 4.039565 4.720451 29 C 7.881579 3.624791 2.361073 4.962127 5.197919 30 C 6.968541 2.347958 3.619039 4.814644 4.752218 31 C 5.648636 1.367663 4.073465 3.702755 3.716659 32 H 8.017988 6.969851 6.991243 4.923989 3.137252 33 H 6.794003 3.423569 5.084080 4.317627 2.139547 34 H 4.133216 4.824409 5.736006 0.975963 3.313804 35 H 2.837393 2.325376 6.278582 3.369746 4.119885 36 H 2.453698 7.309065 10.641023 6.065350 6.877744 37 H 4.439297 8.824558 11.394001 6.602610 7.368865 38 H 6.782972 10.905581 12.706791 8.015446 8.908558 39 H 7.138628 9.840548 9.782734 5.860749 7.648166 40 H 4.948316 7.458920 8.001957 3.696732 5.785327 41 H 6.591511 4.525674 2.588152 2.256423 3.822247 42 H 8.913920 4.508960 2.603639 6.003787 6.165199 43 H 7.411773 2.555333 4.516283 5.783881 5.477404 44 H 4.125366 2.369146 6.209926 3.376012 2.076079 45 H 3.497509 3.892671 6.790057 2.721797 2.046508 46 H 4.236101 4.652683 5.504812 2.709207 5.280723 47 H 3.478585 4.363832 6.615875 3.993985 6.001511 48 H 4.626163 3.433492 4.934043 3.415749 5.310452 6 7 8 9 10 6 N 0.000000 7 N 2.260337 0.000000 8 N 4.569720 6.537102 0.000000 9 N 9.385486 11.490608 7.644108 0.000000 10 C 1.321628 1.361936 5.864492 10.196384 0.000000 11 C 2.208797 1.323856 5.752018 11.518803 2.097979 12 C 2.453756 3.617869 3.429568 10.145381 3.495624 13 C 3.375671 4.465350 3.010613 10.074682 4.370977 14 C 4.679512 5.944550 2.488417 10.074199 5.800756 15 C 5.860886 7.020652 3.189970 10.389833 6.911520 16 C 4.781115 6.482495 1.302835 8.904299 6.053606 17 C 6.081166 8.083735 2.309272 7.761873 7.396806 18 C 5.349570 7.462174 1.384267 6.866561 6.657451 19 C 8.451597 10.607669 6.504715 1.156628 9.341845 20 C 5.776509 8.002598 2.472109 5.393371 7.006743 21 C 6.658089 8.910758 3.742612 4.829576 7.845064 22 C 7.408605 9.663809 4.890513 3.506860 8.494319 23 C 7.387062 9.599127 5.107732 2.585443 8.388535 24 C 6.599335 8.759155 4.268123 3.506330 7.605018 25 C 5.749982 7.926744 2.885850 4.830507 6.878671 26 C 4.109366 4.436518 4.466920 11.408285 4.749221 27 C 4.503067 4.577150 5.216155 11.561922 4.906478 28 C 5.581885 5.158281 6.560554 12.869924 5.752747 29 C 6.265495 5.601424 7.247266 13.973176 6.409120 30 C 5.989335 5.481263 6.733565 13.857462 6.288202 31 C 4.977271 4.915784 5.413082 12.643506 5.504431 32 H 2.101297 2.154282 6.496863 9.946639 1.079517 33 H 3.237925 2.146293 6.230917 12.441177 3.154072 34 H 3.389825 5.134799 1.950122 8.206243 4.528263 35 H 5.117350 6.147826 3.323588 10.962619 6.177029 36 H 6.932813 8.957805 3.351727 7.717798 8.231422 37 H 6.982220 9.194592 4.081541 5.630090 8.189157 38 H 8.214721 10.456968 5.845133 3.491828 9.268003 39 H 6.889453 8.939073 4.905439 3.491059 7.785496 40 H 5.368938 7.431284 2.543776 5.639757 6.474727 41 H 4.308110 4.656533 4.958112 10.751154 4.729791 42 H 7.210288 6.328357 8.316622 14.968962 7.233577 43 H 6.774072 6.136603 7.495968 14.774879 7.040695 44 H 3.258605 3.966050 4.119905 11.062130 4.122469 45 H 2.518500 4.190781 2.820161 9.315517 3.752071 46 H 5.818271 7.105417 3.019925 9.673855 6.857363 47 H 6.743167 7.991678 3.479481 10.561804 7.854476 48 H 6.201607 7.028468 4.197711 11.356491 7.113576 11 12 13 14 15 11 C 0.000000 12 C 2.538697 0.000000 13 C 3.411856 1.562147 0.000000 14 C 4.821685 2.552017 1.575318 0.000000 15 C 5.940658 3.942519 2.589833 1.542451 0.000000 16 C 5.490603 2.989775 2.541935 1.510741 2.494934 17 C 7.256329 4.814090 4.846011 3.930642 4.697161 18 C 6.756140 4.438697 4.311263 3.687685 4.371255 19 C 10.553664 9.071053 8.995830 8.949102 9.295320 20 C 7.504163 5.438627 5.333177 4.953669 5.504320 21 C 8.483440 6.474893 6.575082 6.167517 6.797272 22 C 9.386230 7.566860 7.648351 7.368197 7.914664 23 C 9.422409 7.777449 7.694547 7.572152 7.966629 24 C 8.550169 6.940087 6.666875 6.626253 6.902391 25 C 7.553542 5.733816 5.407910 5.262511 5.591035 26 C 3.341440 2.539936 1.532738 2.557331 3.016398 27 C 3.778912 3.608288 2.544004 3.645150 3.698200 28 C 4.443647 4.750596 3.816019 4.788734 4.675122 29 C 4.748391 5.123945 4.369171 5.151970 5.102663 30 C 4.400286 4.434963 3.864748 4.447745 4.629473 31 C 3.698446 3.147668 2.576391 3.151663 3.612712 32 H 3.140191 4.480912 5.305142 6.714494 7.784579 33 H 1.078628 2.876920 3.595272 4.881026 5.928527 34 H 4.465079 2.703770 1.945777 2.488021 3.104220 35 H 4.913295 2.727673 2.170437 1.090953 2.152734 36 H 8.163880 5.763599 5.900254 4.963512 5.694320 37 H 8.699714 6.612868 6.859429 6.333076 7.075172 38 H 10.211305 8.418953 8.603799 8.295368 8.890411 39 H 8.818925 7.403365 7.010328 7.100057 7.240906 40 H 7.017602 5.256573 4.701409 4.644195 4.823853 41 H 4.072060 3.844836 2.736848 3.886699 3.868989 42 H 5.580052 6.170932 5.451017 6.200382 6.061545 43 H 5.038742 5.116316 4.712691 5.120558 5.330574 44 H 2.739687 1.089242 2.194856 2.808333 4.227729 45 H 3.312079 1.088448 2.179389 2.737362 4.200601 46 H 6.165945 4.279322 2.835220 2.183817 1.090904 47 H 6.875940 4.721261 3.533323 2.172520 1.091802 48 H 5.915970 4.259026 2.852764 2.182356 1.091027 16 17 18 19 20 16 C 0.000000 17 C 2.443001 0.000000 18 C 2.237395 1.370908 0.000000 19 C 7.757128 6.618825 5.709950 0.000000 20 C 3.607063 2.538475 1.473286 4.236747 0.000000 21 C 4.734926 3.032965 2.507305 3.720774 1.404654 22 C 5.992804 4.411379 3.780793 2.454315 2.428390 23 C 6.344607 5.215148 4.281145 1.428817 2.807931 24 C 5.559225 4.950083 3.773005 2.454254 2.428310 25 C 4.174308 3.769267 2.494361 3.722015 1.403771 26 C 3.892290 6.284417 5.800313 10.358007 6.814080 27 C 4.896355 7.269967 6.588799 10.577057 7.408399 28 C 6.148270 8.560665 7.937550 11.905928 8.783138 29 C 6.612119 9.036016 8.599009 12.969862 9.595904 30 C 5.910745 8.271356 8.018396 12.802675 9.153665 31 C 4.572140 6.912052 6.670450 11.567995 7.830810 32 H 6.845861 7.998487 7.178746 9.181289 7.325881 33 H 5.761380 7.670825 7.294877 11.447020 8.185679 34 H 2.446547 4.210678 3.202112 7.150001 3.818199 35 H 2.116978 4.264993 4.337793 9.823590 5.712686 36 H 3.499094 1.078084 2.213518 6.614245 2.942405 37 H 4.842010 2.746794 2.732663 4.582641 2.162932 38 H 6.877059 5.070969 4.650988 2.677145 3.408728 39 H 6.198115 5.886499 4.639737 2.677246 3.408671 40 H 3.800066 4.043383 2.697326 4.591478 2.152716 41 H 4.911533 7.164252 6.307304 9.809250 6.939619 42 H 7.673842 10.100488 9.671874 13.981672 10.661741 43 H 6.558026 8.836923 8.724050 13.701805 9.934692 44 H 3.384979 5.144213 5.040434 9.970378 6.182170 45 H 2.575457 3.954850 3.594379 8.228605 4.558036 46 H 2.786616 4.829235 4.223226 8.616694 5.121470 47 H 2.697931 4.501506 4.412291 9.458656 5.600310 48 H 3.448417 5.728088 5.426871 10.277551 6.553075 21 22 23 24 25 21 C 0.000000 22 C 1.386046 0.000000 23 C 2.414588 1.403751 0.000000 24 C 2.789676 2.426898 1.402517 0.000000 25 C 2.415045 2.790319 2.415037 1.387415 0.000000 26 C 8.086622 9.133106 9.096327 7.988802 6.774230 27 C 8.739087 9.651060 9.414410 8.194895 7.106856 28 C 10.118727 11.030211 10.767414 9.524346 8.460591 29 C 10.898165 11.908681 11.769262 10.577469 9.432573 30 C 10.392289 11.503623 11.526724 10.427777 9.192899 31 C 9.042802 10.178359 10.263902 9.218003 7.951507 32 H 8.066343 8.556255 8.362876 7.643676 7.097739 33 H 9.200305 10.183893 10.267129 9.369117 8.294499 34 H 5.144725 6.042838 5.897443 4.783390 3.591361 35 H 6.814739 8.087652 8.423077 7.565664 6.188359 36 H 2.936727 4.257718 5.282627 5.292308 4.294863 37 H 1.082803 2.130430 3.389204 3.872258 3.402294 38 H 2.145286 1.082654 2.158555 3.408140 3.872948 39 H 3.872435 3.408323 2.157325 1.082761 2.146542 40 H 3.396245 3.871985 3.394124 2.139754 1.081672 41 H 8.285656 9.083228 8.717155 7.448481 6.461952 42 H 11.971616 12.970536 12.801127 11.588080 10.465387 43 H 11.129424 12.292865 12.397072 11.341626 10.073663 44 H 7.142171 8.313548 8.645940 7.874673 6.628658 45 H 5.492259 6.602966 6.918267 6.203975 5.008138 46 H 6.480072 7.469250 7.351104 6.191179 4.960035 47 H 6.800968 7.958256 8.115382 7.146868 5.833912 48 H 7.860030 8.965561 8.970618 7.856584 6.572421 26 27 28 29 30 26 C 0.000000 27 C 1.398767 0.000000 28 C 2.409078 1.384184 0.000000 29 C 2.836519 2.433092 1.384135 0.000000 30 C 2.450229 2.787941 2.376959 1.392363 0.000000 31 C 1.396080 2.376823 2.712818 2.395208 1.384489 32 H 5.728878 5.756304 6.577457 7.316848 7.295337 33 H 3.156906 3.682208 4.095385 4.099017 3.620350 34 H 3.210215 3.612256 4.993788 5.889763 5.654464 35 H 2.792562 4.075768 5.035575 5.105459 4.149871 36 H 7.334358 8.342839 9.628669 10.073618 9.264137 37 H 8.386015 9.179959 10.548452 11.216865 10.587086 38 H 10.106837 10.670242 12.052545 12.903075 12.452527 39 H 8.212424 8.234938 9.509104 10.651617 10.642897 40 H 5.961802 6.179130 7.507996 8.525894 8.376722 41 H 2.150458 1.080269 2.142912 3.403404 3.868026 42 H 3.918463 3.408189 2.149020 1.082124 2.164204 43 H 3.415480 3.869921 3.373258 2.162569 1.082490 44 H 2.778121 4.031164 4.977298 5.052437 4.118033 45 H 3.477805 4.500385 5.728281 6.170219 5.471265 46 H 3.352161 3.693574 4.751348 5.441368 5.214565 47 H 4.021670 4.760428 5.658709 5.965187 5.392757 48 H 2.683381 3.235808 3.955159 4.241024 3.827507 31 32 33 34 35 31 C 0.000000 32 H 6.547463 0.000000 33 H 3.110732 4.166636 0.000000 34 H 4.458090 5.176923 5.014691 0.000000 35 H 2.876097 7.160016 4.778985 3.488259 0.000000 36 H 7.906302 8.781107 8.586798 5.251016 5.203791 37 H 9.212903 8.466050 9.360530 5.667857 6.827128 38 H 11.110476 9.282239 11.017581 7.061056 8.951920 39 H 9.510648 7.749946 9.655537 5.070039 8.103057 40 H 7.195385 6.765214 7.712832 2.817553 5.654067 41 H 3.365800 5.444529 4.241131 3.167899 4.552357 42 H 3.387644 8.098620 4.867144 6.940042 6.111809 43 H 2.136330 8.065282 4.124617 6.577879 4.621100 44 H 2.867516 5.153922 2.720319 3.675464 2.537731 45 H 4.142675 4.598293 3.810502 2.589074 3.011485 46 H 4.249527 7.631229 6.298578 2.705046 3.066081 47 H 4.418690 8.725859 6.833321 3.913614 2.498191 48 H 3.045914 8.031337 5.739926 3.775648 2.478192 36 37 38 39 40 36 H 0.000000 37 H 2.319403 0.000000 38 H 4.714618 2.451783 0.000000 39 H 6.303626 4.954990 4.303357 0.000000 40 H 4.769035 4.299719 4.954619 2.466392 0.000000 41 H 8.238417 8.835653 10.123276 7.389023 5.492161 42 H 11.134501 12.297231 13.970740 11.620196 9.537747 43 H 9.781212 11.243037 13.211846 11.607475 9.297054 44 H 6.025535 7.140265 9.113072 8.396800 6.195537 45 H 4.852571 5.580559 7.412722 6.777743 4.701880 46 H 5.838534 6.914872 8.491703 6.413704 4.085110 47 H 5.390980 6.987949 8.884833 7.561669 5.181048 48 H 6.721544 8.138748 9.951341 8.120298 5.740899 41 42 43 44 45 41 H 0.000000 42 H 4.286924 0.000000 43 H 4.950132 2.520071 0.000000 44 H 4.508360 6.053084 4.598216 0.000000 45 H 4.570129 7.228558 6.127416 1.765917 0.000000 46 H 3.560226 6.388357 6.037184 4.796586 4.458793 47 H 4.949715 6.874242 5.957696 4.890411 4.836452 48 H 3.620310 5.133182 4.507115 4.415400 4.753565 46 47 48 46 H 0.000000 47 H 1.770700 0.000000 48 H 1.772308 1.767059 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): 0.2257210 0.0707217 0.0649054 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 3101.2239289599 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.008695 0.001478 -0.001390 Rot= 1.000000 -0.000025 -0.000069 0.000207 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3174 1683. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 619. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82385011 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000092644 0.000111966 0.000094634 2 9 -0.000007361 0.000035025 -0.000012896 3 9 -0.000070766 0.000026763 0.000044927 4 8 -0.000055248 -0.000036155 0.000055351 5 7 -0.000035052 -0.000118127 -0.000000170 6 7 0.000024480 0.000072264 -0.000131878 7 7 -0.000053672 -0.000093627 0.000034358 8 7 0.000115293 0.000002543 -0.000016051 9 7 0.000027440 0.000045949 0.000091408 10 6 0.000171482 0.000053084 0.000119334 11 6 -0.000027566 0.000118394 -0.000049919 12 6 -0.000004062 0.000150142 0.000048395 13 6 0.000095650 -0.000085453 0.000095600 14 6 -0.000081023 -0.000074872 -0.000006598 15 6 0.000022490 0.000018787 -0.000031498 16 6 -0.000114529 -0.000059095 -0.000015436 17 6 -0.000048280 -0.000098806 0.000025704 18 6 -0.000041903 0.000102092 -0.000026776 19 6 -0.000068172 -0.000081315 -0.000212604 20 6 -0.000043586 0.000036348 -0.000005283 21 6 -0.000025463 -0.000023794 0.000117075 22 6 -0.000116327 0.000070756 0.000050384 23 6 0.000037771 0.000036398 0.000043046 24 6 0.000053848 -0.000006940 -0.000074554 25 6 0.000125006 -0.000042704 -0.000023957 26 6 0.000068106 0.000036684 -0.000007324 27 6 -0.000039937 0.000004743 0.000023216 28 6 0.000129722 -0.000046781 -0.000103559 29 6 -0.000086425 0.000037456 0.000069231 30 6 0.000004688 0.000013837 -0.000022117 31 6 0.000001781 -0.000061147 -0.000083796 32 1 0.000002677 -0.000002715 0.000010279 33 1 -0.000003774 -0.000029118 0.000021046 34 1 -0.000032667 0.000038955 -0.000096099 35 1 0.000015861 -0.000098740 0.000023378 36 1 -0.000021803 -0.000003915 -0.000001356 37 1 0.000013459 -0.000038048 0.000023777 38 1 -0.000036192 0.000013863 0.000008400 39 1 0.000012391 -0.000002071 -0.000036947 40 1 0.000019910 -0.000019212 0.000013653 41 1 -0.000009879 -0.000001847 0.000002504 42 1 0.000004624 0.000000662 -0.000010602 43 1 0.000006482 -0.000000936 -0.000003775 44 1 0.000007613 -0.000061491 0.000027423 45 1 -0.000051008 0.000020041 -0.000045666 46 1 -0.000004042 0.000001017 0.000007514 47 1 0.000025711 0.000033771 -0.000001285 48 1 -0.000000391 0.000005369 -0.000030493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212604 RMS 0.000060480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146151 RMS 0.000040673 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= -1.00D-05 DEPred=-1.07D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 6.4293D-01 9.4269D-02 Trust test= 9.38D-01 RLast= 3.14D-02 DXMaxT set to 3.82D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00256 0.00412 0.00660 0.00774 Eigenvalues --- 0.00961 0.01065 0.01253 0.01470 0.01560 Eigenvalues --- 0.01666 0.01752 0.01761 0.01906 0.01967 Eigenvalues --- 0.02053 0.02057 0.02116 0.02122 0.02142 Eigenvalues --- 0.02157 0.02158 0.02160 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02250 Eigenvalues --- 0.02268 0.02284 0.02306 0.02421 0.02430 Eigenvalues --- 0.02490 0.02808 0.02921 0.04326 0.04466 Eigenvalues --- 0.04984 0.05379 0.05409 0.05472 0.05583 Eigenvalues --- 0.05940 0.06766 0.07975 0.09698 0.12820 Eigenvalues --- 0.15653 0.15889 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16084 0.16298 0.17801 Eigenvalues --- 0.18174 0.19221 0.20639 0.21917 0.22019 Eigenvalues --- 0.22353 0.22801 0.23100 0.23581 0.23696 Eigenvalues --- 0.24075 0.24086 0.24597 0.24917 0.24990 Eigenvalues --- 0.24999 0.25000 0.25047 0.25240 0.25552 Eigenvalues --- 0.26404 0.26936 0.28315 0.28700 0.29312 Eigenvalues --- 0.29448 0.31474 0.32427 0.34573 0.34670 Eigenvalues --- 0.34748 0.34796 0.34962 0.35079 0.35323 Eigenvalues --- 0.35588 0.35634 0.35646 0.35676 0.35723 Eigenvalues --- 0.35780 0.35908 0.36132 0.36134 0.36240 Eigenvalues --- 0.37051 0.37381 0.40992 0.41465 0.42103 Eigenvalues --- 0.42170 0.42774 0.43235 0.45168 0.45787 Eigenvalues --- 0.46254 0.46413 0.46478 0.46804 0.46955 Eigenvalues --- 0.47839 0.48168 0.48218 0.49128 0.50735 Eigenvalues --- 0.51008 0.51551 0.53146 0.53924 0.58856 Eigenvalues --- 0.62648 0.64257 1.30358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.26834476D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41696 -0.21018 0.02489 -0.08121 -0.05032 RFO-DIIS coefs: -0.07821 -0.02193 Iteration 1 RMS(Cart)= 0.00582851 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30661 0.00001 -0.00059 0.00029 -0.00030 3.30631 R2 3.25993 -0.00004 0.00008 -0.00008 -0.00000 3.25993 R3 2.58451 0.00001 0.00004 0.00006 0.00010 2.58461 R4 2.57133 -0.00009 0.00027 -0.00051 -0.00024 2.57109 R5 2.67762 -0.00008 0.00009 -0.00049 -0.00040 2.67722 R6 1.84430 -0.00010 0.00018 -0.00040 -0.00022 1.84408 R7 2.57089 0.00005 -0.00015 0.00021 0.00006 2.57095 R8 2.54915 0.00003 -0.00002 0.00013 0.00011 2.54926 R9 2.75159 0.00007 -0.00018 0.00000 -0.00018 2.75141 R10 2.49752 0.00001 0.00008 0.00002 0.00009 2.49761 R11 2.57369 0.00001 -0.00014 0.00002 -0.00012 2.57356 R12 2.50172 0.00004 -0.00008 0.00006 -0.00002 2.50171 R13 2.46200 0.00004 0.00016 -0.00003 0.00012 2.46213 R14 2.61588 0.00003 -0.00008 0.00009 0.00001 2.61590 R15 2.18571 0.00005 -0.00009 0.00002 -0.00007 2.18564 R16 2.03999 0.00001 -0.00001 0.00006 0.00005 2.04004 R17 2.03831 -0.00002 0.00007 -0.00004 0.00003 2.03834 R18 2.95203 0.00010 -0.00034 0.00051 0.00017 2.95220 R19 2.05837 -0.00005 0.00018 -0.00017 0.00001 2.05838 R20 2.05687 -0.00004 0.00017 -0.00014 0.00003 2.05690 R21 2.97692 0.00007 -0.00025 0.00031 0.00006 2.97698 R22 2.89645 0.00011 -0.00028 0.00053 0.00025 2.89671 R23 2.91481 -0.00001 0.00008 -0.00011 -0.00003 2.91478 R24 2.85489 0.00004 -0.00003 0.00018 0.00015 2.85504 R25 2.06160 -0.00007 0.00014 -0.00020 -0.00006 2.06154 R26 2.06151 -0.00000 0.00001 -0.00002 -0.00001 2.06150 R27 2.06321 -0.00004 0.00009 -0.00013 -0.00004 2.06317 R28 2.06174 0.00003 -0.00004 0.00012 0.00008 2.06182 R29 2.59064 0.00001 0.00006 -0.00000 0.00006 2.59070 R30 2.03728 0.00001 -0.00004 0.00004 0.00001 2.03729 R31 2.78411 -0.00000 0.00001 -0.00002 -0.00001 2.78410 R32 2.70007 -0.00009 0.00022 -0.00022 0.00001 2.70008 R33 2.65441 0.00010 -0.00016 0.00023 0.00007 2.65448 R34 2.65274 0.00014 -0.00027 0.00034 0.00007 2.65282 R35 2.61925 -0.00009 0.00006 -0.00024 -0.00019 2.61906 R36 2.04620 -0.00002 0.00002 -0.00003 -0.00000 2.04620 R37 2.65271 0.00014 -0.00022 0.00035 0.00013 2.65284 R38 2.04592 0.00001 -0.00000 0.00006 0.00006 2.04598 R39 2.65037 0.00005 -0.00017 0.00013 -0.00003 2.65034 R40 2.62184 -0.00008 0.00012 -0.00022 -0.00010 2.62174 R41 2.04612 0.00002 -0.00002 0.00010 0.00007 2.04619 R42 2.04406 -0.00001 0.00001 -0.00003 -0.00002 2.04404 R43 2.64329 -0.00001 -0.00005 0.00000 -0.00005 2.64324 R44 2.63821 0.00006 0.00002 0.00013 0.00015 2.63836 R45 2.61573 0.00005 -0.00007 0.00017 0.00010 2.61583 R46 2.04141 -0.00000 -0.00000 -0.00002 -0.00003 2.04139 R47 2.61564 0.00003 -0.00016 0.00014 -0.00002 2.61561 R48 2.63118 -0.00006 0.00022 -0.00020 0.00001 2.63120 R49 2.04492 0.00001 -0.00006 0.00005 -0.00001 2.04491 R50 2.61631 -0.00001 -0.00006 -0.00003 -0.00009 2.61622 R51 2.04561 -0.00000 0.00002 -0.00001 0.00002 2.04563 A1 1.55930 0.00005 0.00004 0.00020 0.00024 1.55954 A2 1.87402 -0.00008 0.00039 -0.00067 -0.00028 1.87374 A3 1.90625 -0.00008 0.00026 -0.00061 -0.00036 1.90589 A4 2.11462 0.00007 0.00035 0.00029 0.00064 2.11526 A5 2.26231 0.00001 -0.00061 0.00032 -0.00029 2.26202 A6 1.79466 0.00013 -0.00051 0.00111 0.00060 1.79526 A7 1.79282 0.00010 -0.00037 0.00090 0.00053 1.79335 A8 1.96711 -0.00005 0.00018 -0.00019 -0.00001 1.96710 A9 2.00289 -0.00013 0.00055 -0.00123 -0.00068 2.00221 A10 2.12571 0.00006 -0.00032 0.00060 0.00028 2.12599 A11 2.15457 0.00007 -0.00023 0.00064 0.00040 2.15497 A12 1.92816 -0.00002 0.00008 -0.00017 -0.00010 1.92806 A13 2.15071 -0.00002 0.00034 -0.00030 0.00004 2.15074 A14 2.20427 0.00004 -0.00041 0.00048 0.00006 2.20433 A15 1.98696 0.00002 0.00026 -0.00004 0.00022 1.98718 A16 1.89268 0.00002 -0.00063 0.00049 -0.00013 1.89255 A17 1.85320 0.00002 0.00006 0.00036 0.00042 1.85363 A18 1.92823 -0.00001 -0.00005 -0.00029 -0.00033 1.92789 A19 1.90788 -0.00002 0.00000 -0.00002 -0.00002 1.90786 A20 1.89142 -0.00002 0.00036 -0.00051 -0.00015 1.89127 A21 1.91436 0.00002 -0.00016 0.00042 0.00025 1.91461 A22 1.92534 -0.00006 0.00073 -0.00095 -0.00023 1.92511 A23 1.86647 0.00001 -0.00035 0.00003 -0.00032 1.86615 A24 1.89994 0.00004 -0.00012 0.00051 0.00039 1.90032 A25 1.92517 -0.00001 0.00000 0.00003 0.00004 1.92520 A26 1.93254 0.00000 -0.00010 -0.00004 -0.00014 1.93240 A27 1.96054 -0.00008 0.00037 -0.00074 -0.00037 1.96017 A28 1.93545 -0.00003 0.00051 -0.00011 0.00040 1.93585 A29 1.87788 0.00006 -0.00059 0.00059 -0.00000 1.87788 A30 1.91284 0.00010 -0.00045 0.00065 0.00019 1.91304 A31 1.89276 -0.00002 0.00008 -0.00026 -0.00018 1.89257 A32 1.88192 -0.00003 0.00007 -0.00012 -0.00005 1.88187 A33 1.93534 -0.00000 -0.00014 -0.00012 -0.00026 1.93509 A34 1.91882 -0.00002 0.00019 -0.00012 0.00007 1.91889 A35 1.93319 0.00001 0.00006 0.00007 0.00014 1.93332 A36 1.89254 0.00001 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2.09234 A55 2.09762 -0.00002 0.00012 -0.00016 -0.00004 2.09758 A56 2.09323 0.00006 -0.00030 0.00031 0.00001 2.09324 A57 2.09610 -0.00001 0.00016 -0.00008 0.00007 2.09618 A58 2.09752 -0.00007 0.00024 -0.00028 -0.00004 2.09749 A59 2.08956 0.00008 -0.00039 0.00036 -0.00003 2.08952 A60 2.09278 -0.00006 0.00028 -0.00026 0.00002 2.09280 A61 2.09289 0.00006 -0.00031 0.00031 0.00000 2.09289 A62 2.09752 -0.00000 0.00003 -0.00006 -0.00003 2.09749 A63 2.11035 -0.00000 0.00003 -0.00003 0.00000 2.11036 A64 2.08498 0.00003 -0.00009 0.00016 0.00008 2.08506 A65 2.08782 -0.00003 0.00006 -0.00014 -0.00008 2.08774 A66 2.10038 -0.00001 -0.00012 0.00007 -0.00005 2.10033 A67 2.14915 0.00006 -0.00006 0.00014 0.00008 2.14923 A68 2.03361 -0.00005 0.00017 -0.00020 -0.00003 2.03358 A69 2.09290 0.00002 -0.00021 0.00018 -0.00003 2.09287 A70 2.09054 -0.00002 0.00002 -0.00019 -0.00016 2.09037 A71 2.09974 -0.00000 0.00018 0.00001 0.00019 2.09994 A72 2.06481 0.00001 -0.00010 0.00018 0.00008 2.06489 A73 2.07124 0.00001 -0.00015 0.00008 -0.00007 2.07117 A74 2.14713 -0.00003 0.00025 -0.00025 -0.00001 2.14712 A75 2.05535 0.00002 -0.00013 0.00020 0.00006 2.05541 A76 2.10742 -0.00002 0.00009 -0.00023 -0.00014 2.10728 A77 2.12042 -0.00001 0.00005 0.00003 0.00008 2.12050 A78 2.08062 -0.00001 0.00002 -0.00009 -0.00007 2.08055 A79 2.11716 -0.00000 0.00006 0.00005 0.00011 2.11726 A80 2.08541 0.00001 -0.00008 0.00004 -0.00004 2.08537 A81 2.08251 0.00002 -0.00006 0.00008 0.00002 2.08253 A82 2.04391 -0.00006 0.00016 -0.00025 -0.00009 2.04382 A83 2.15677 0.00004 -0.00010 0.00016 0.00007 2.15683 A84 3.14267 -0.00015 0.00124 -0.00781 -0.00658 3.13609 A85 3.14437 -0.00011 0.00079 -0.00547 -0.00467 3.13970 D1 0.00106 -0.00008 0.00084 -0.00346 -0.00262 -0.00155 D2 3.11884 -0.00005 0.00004 -0.00141 -0.00137 3.11747 D3 0.00543 0.00008 -0.00082 0.00345 0.00263 0.00806 D4 -3.11517 0.00003 -0.00061 0.00149 0.00088 -3.11429 D5 1.30723 0.00003 0.00320 -0.00123 0.00197 1.30920 D6 -0.78543 0.00000 0.00300 -0.00153 0.00147 -0.78396 D7 -2.88822 0.00003 0.00291 -0.00095 0.00197 -2.88625 D8 -0.00355 0.00001 -0.00024 0.00011 -0.00013 -0.00368 D9 -3.14137 0.00002 0.00103 0.00049 0.00153 -3.13984 D10 0.00306 0.00000 0.00016 0.00011 0.00027 0.00333 D11 -3.12811 -0.00000 -0.00028 -0.00016 -0.00044 -3.12855 D12 3.14046 -0.00001 -0.00127 -0.00030 -0.00157 3.13889 D13 0.00929 -0.00001 -0.00171 -0.00057 -0.00228 0.00701 D14 -1.63272 0.00002 0.00209 0.00025 0.00234 -1.63038 D15 2.49657 0.00001 0.00244 0.00028 0.00272 2.49929 D16 0.46718 0.00001 0.00229 0.00045 0.00274 0.46992 D17 1.51350 0.00003 0.00366 0.00071 0.00437 1.51787 D18 -0.64039 0.00002 0.00401 0.00074 0.00475 -0.63565 D19 -2.66978 0.00003 0.00386 0.00091 0.00477 -2.66501 D20 0.00301 -0.00001 0.00026 -0.00031 -0.00005 0.00297 D21 3.13742 -0.00000 0.00015 -0.00018 -0.00004 3.13738 D22 -0.00126 0.00001 -0.00017 0.00038 0.00021 -0.00106 D23 -3.13553 0.00000 -0.00005 0.00025 0.00020 -3.13533 D24 -0.00113 -0.00001 0.00000 -0.00028 -0.00028 -0.00141 D25 3.12965 -0.00001 0.00046 -0.00001 0.00046 3.13010 D26 -0.00729 0.00006 -0.00063 0.00247 0.00185 -0.00544 D27 -3.12455 0.00003 0.00018 0.00038 0.00056 -3.12399 D28 0.01175 0.00000 -0.00003 0.00027 0.00025 0.01199 D29 3.13881 -0.00002 0.00019 -0.00103 -0.00084 3.13797 D30 0.94480 0.00002 0.00000 0.00165 0.00165 0.94645 D31 3.05290 -0.00002 0.00072 0.00105 0.00177 3.05467 D32 -1.10663 -0.00000 0.00052 0.00134 0.00187 -1.10476 D33 3.07925 0.00004 -0.00066 0.00205 0.00138 3.08063 D34 -1.09584 0.00000 0.00005 0.00145 0.00150 -1.09434 D35 1.02782 0.00003 -0.00014 0.00174 0.00160 1.02942 D36 -1.12407 -0.00000 -0.00024 0.00123 0.00098 -1.12309 D37 0.98403 -0.00004 0.00047 0.00063 0.00110 0.98513 D38 3.10769 -0.00002 0.00028 0.00092 0.00120 3.10889 D39 -1.08978 -0.00002 0.00173 -0.00036 0.00137 -1.08841 D40 1.05731 0.00003 0.00178 -0.00014 0.00165 1.05896 D41 3.11152 0.00002 0.00180 0.00001 0.00181 3.11333 D42 3.09206 -0.00003 0.00157 -0.00061 0.00095 3.09302 D43 -1.04402 0.00002 0.00161 -0.00038 0.00123 -1.04279 D44 1.01018 0.00001 0.00163 -0.00023 0.00140 1.01158 D45 0.97289 -0.00004 0.00170 -0.00095 0.00074 0.97364 D46 3.11999 0.00001 0.00175 -0.00073 0.00102 3.12101 D47 -1.10899 -0.00001 0.00177 -0.00058 0.00119 -1.10780 D48 -0.01515 -0.00002 0.00207 -0.00080 0.00127 -0.01388 D49 3.13732 -0.00003 0.00291 -0.00222 0.00068 3.13800 D50 2.06562 -0.00000 0.00167 -0.00026 0.00141 2.06703 D51 -1.06510 -0.00001 0.00251 -0.00169 0.00082 -1.06428 D52 -2.11333 0.00004 0.00146 0.00037 0.00182 -2.11151 D53 1.03913 0.00003 0.00230 -0.00106 0.00123 1.04037 D54 1.03194 -0.00000 -0.00069 0.00122 0.00054 1.03248 D55 3.12459 -0.00001 -0.00074 0.00118 0.00044 3.12504 D56 -1.07458 -0.00001 -0.00047 0.00119 0.00072 -1.07386 D57 -1.12781 0.00001 -0.00127 0.00141 0.00014 -1.12767 D58 0.96484 0.00001 -0.00132 0.00137 0.00005 0.96489 D59 3.04885 0.00001 -0.00106 0.00138 0.00033 3.04918 D60 3.10510 0.00001 -0.00115 0.00134 0.00019 3.10529 D61 -1.08543 0.00001 -0.00120 0.00130 0.00010 -1.08533 D62 0.99858 0.00000 -0.00093 0.00131 0.00038 0.99896 D63 2.33363 0.00000 -0.00353 -0.00255 -0.00608 2.32755 D64 -0.83439 0.00004 -0.00441 -0.00028 -0.00469 -0.83908 D65 -1.77516 -0.00005 -0.00303 -0.00311 -0.00614 -1.78130 D66 1.34001 -0.00001 -0.00391 -0.00084 -0.00475 1.33526 D67 0.28189 -0.00004 -0.00315 -0.00313 -0.00628 0.27561 D68 -2.88613 -0.00000 -0.00403 -0.00086 -0.00489 -2.89102 D69 -0.01068 -0.00006 0.00066 -0.00288 -0.00221 -0.01289 D70 -3.13661 -0.00004 0.00043 -0.00147 -0.00104 -3.13765 D71 3.10763 -0.00001 0.00042 -0.00070 -0.00028 3.10735 D72 -0.01830 0.00002 0.00019 0.00070 0.00089 -0.01741 D73 2.86750 0.00005 0.00300 0.00370 0.00670 2.87420 D74 -0.27693 0.00005 0.00304 0.00343 0.00647 -0.27047 D75 -0.29059 0.00003 0.00325 0.00222 0.00547 -0.28512 D76 2.84817 0.00003 0.00329 0.00195 0.00524 2.85340 D77 3.12847 -0.00000 0.00022 -0.00017 0.00006 3.12852 D78 -0.02967 0.00001 0.00010 0.00028 0.00038 -0.02929 D79 -0.01033 0.00000 0.00018 0.00010 0.00029 -0.01004 D80 3.11472 0.00001 0.00006 0.00055 0.00061 3.11533 D81 -3.13043 -0.00000 -0.00015 0.00008 -0.00007 -3.13050 D82 0.00335 -0.00000 -0.00008 0.00008 -0.00001 0.00335 D83 0.00839 -0.00000 -0.00011 -0.00018 -0.00029 0.00810 D84 -3.14101 -0.00001 -0.00004 -0.00019 -0.00023 -3.14124 D85 0.00557 -0.00000 -0.00013 -0.00004 -0.00017 0.00539 D86 3.13815 0.00001 -0.00014 0.00028 0.00014 3.13828 D87 -3.11973 -0.00001 -0.00001 -0.00048 -0.00049 -3.12022 D88 0.01285 -0.00001 -0.00001 -0.00017 -0.00018 0.01267 D89 3.14010 0.00001 -0.00005 0.00044 0.00039 3.14049 D90 0.00130 0.00000 0.00001 0.00005 0.00006 0.00136 D91 0.00750 0.00000 -0.00005 0.00013 0.00008 0.00757 D92 -3.13130 -0.00001 0.00001 -0.00026 -0.00025 -3.13155 D93 3.14118 -0.00001 0.00013 -0.00052 -0.00039 3.14079 D94 0.00202 -0.00000 -0.00003 -0.00026 -0.00029 0.00173 D95 -0.00321 -0.00000 0.00007 -0.00013 -0.00007 -0.00327 D96 3.14082 0.00000 -0.00009 0.00013 0.00003 3.14085 D97 -0.00173 0.00000 -0.00001 0.00020 0.00019 -0.00154 D98 -3.13550 0.00000 -0.00008 0.00020 0.00012 -3.13538 D99 3.13743 -0.00000 0.00015 -0.00006 0.00009 3.13751 D100 0.00365 -0.00000 0.00008 -0.00005 0.00002 0.00368 D101 -3.13260 -0.00001 0.00022 -0.00058 -0.00036 -3.13297 D102 0.01021 -0.00000 0.00022 -0.00071 -0.00049 0.00971 D103 -0.00119 0.00001 -0.00056 0.00075 0.00019 -0.00100 D104 -3.14156 0.00001 -0.00056 0.00062 0.00006 -3.14150 D105 -0.00805 0.00002 -0.00018 0.00102 0.00084 -0.00721 D106 3.13371 0.00000 -0.00015 0.00037 0.00022 3.13393 D107 -3.13915 0.00001 0.00063 -0.00036 0.00027 -3.13888 D108 0.00260 -0.00001 0.00066 -0.00101 -0.00035 0.00226 D109 3.14107 -0.00000 0.00020 -0.00022 -0.00002 3.14105 D110 -0.00065 0.00000 0.00016 -0.00005 0.00011 -0.00054 D111 -0.00174 -0.00000 0.00020 -0.00009 0.00011 -0.00163 D112 3.13972 -0.00000 0.00016 0.00008 0.00024 3.13996 D113 -3.14055 -0.00000 0.00016 -0.00028 -0.00013 -3.14068 D114 0.00066 0.00000 0.00001 0.00003 0.00004 0.00070 D115 0.00117 -0.00001 0.00019 -0.00045 -0.00026 0.00091 D116 -3.14080 -0.00000 0.00004 -0.00014 -0.00009 -3.14090 D117 0.00019 0.00000 -0.00011 0.00021 0.00010 0.00029 D118 -3.14087 0.00000 -0.00015 0.00028 0.00013 -3.14074 D119 -3.14102 -0.00000 0.00003 -0.00010 -0.00006 -3.14109 D120 0.00110 -0.00000 -0.00000 -0.00003 -0.00003 0.00107 D121 3.13962 -0.00001 -0.00030 -0.00011 -0.00040 3.13922 D122 -0.00214 0.00001 -0.00032 0.00053 0.00021 -0.00193 D123 -0.00250 -0.00001 -0.00026 -0.00017 -0.00043 -0.00293 D124 3.13894 0.00001 -0.00029 0.00046 0.00017 3.13911 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.027271 0.001800 NO RMS Displacement 0.005831 0.001200 NO Predicted change in Energy=-2.624798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940348 8.048531 6.747896 2 9 0 -1.998041 10.804743 2.730858 3 9 0 2.421673 9.296169 -0.060355 4 8 0 1.113737 8.455130 4.483906 5 7 0 1.103782 11.291635 5.066797 6 7 0 2.104216 11.109024 5.970518 7 7 0 2.630919 12.779973 4.543163 8 7 0 -0.479505 7.370269 6.514429 9 7 0 3.725238 4.054066 11.970200 10 6 0 2.992832 12.020024 5.613765 11 6 0 1.440219 12.294036 4.229046 12 6 0 -0.101535 10.475584 5.100899 13 6 0 -0.039592 9.218095 4.175981 14 6 0 -1.339951 8.357098 4.398438 15 6 0 -1.393201 7.126375 3.470219 16 6 0 -1.452330 7.911846 5.837780 17 6 0 -2.156284 7.321596 8.101674 18 6 0 -0.849208 7.033315 7.805163 19 6 0 2.957643 4.556635 11.265984 20 6 0 0.132466 6.405101 8.706396 21 6 0 -0.089856 6.339432 10.091825 22 6 0 0.829685 5.733689 10.933473 23 6 0 2.005818 5.181026 10.402450 24 6 0 2.243476 5.247177 9.021817 25 6 0 1.315038 5.853893 8.188345 26 6 0 0.085102 9.642799 2.708408 27 6 0 1.207543 9.274798 1.959293 28 6 0 1.315852 9.671802 0.637637 29 6 0 0.352393 10.431367 -0.003145 30 6 0 -0.770954 10.806259 0.729138 31 6 0 -0.878497 10.410301 2.051384 32 1 0 3.924879 12.144129 6.144141 33 1 0 0.801661 12.635778 3.429717 34 1 0 0.938910 7.989015 5.323220 35 1 0 -2.198344 8.993126 4.177676 36 1 0 -2.701241 7.136951 9.013378 37 1 0 -0.981310 6.777520 10.522923 38 1 0 0.647115 5.692819 11.999870 39 1 0 3.149939 4.822524 8.608964 40 1 0 1.500362 5.897171 7.123557 41 1 0 1.985746 8.680633 2.415714 42 1 0 0.474672 10.720758 -1.038656 43 1 0 -1.559875 11.399533 0.284804 44 1 0 -0.950365 11.103576 4.833365 45 1 0 -0.223272 10.156610 6.134431 46 1 0 -0.530037 6.479377 3.632696 47 1 0 -2.298979 6.549759 3.667873 48 1 0 -1.407551 7.431945 2.422910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961980 0.000000 3 F 8.755579 5.440638 0.000000 4 O 4.661179 4.275164 4.802952 0.000000 5 N 5.449662 3.913436 5.657421 2.895794 0.000000 6 N 5.951350 5.236077 6.305447 3.199097 1.360488 7 N 7.634554 5.349136 5.776941 4.583625 2.195789 8 N 2.563259 5.330758 7.440008 2.799709 4.469849 9 N 9.362598 12.794257 13.187615 9.068291 10.339797 10 C 7.229221 5.890405 6.319908 4.185218 2.097197 11 C 6.599871 4.035368 5.324417 3.861185 1.349009 12 C 4.081917 3.053224 5.864823 2.437171 1.455985 13 C 4.049323 2.905401 4.900048 1.416722 2.529907 14 C 2.859448 3.033954 5.908681 2.457132 3.876860 15 C 3.739947 3.800379 5.632604 3.012953 5.112082 16 C 1.749626 4.280143 7.191123 2.951751 4.307099 17 C 1.725081 6.403360 9.564275 5.006614 5.966550 18 C 2.553692 6.425890 8.813941 4.111625 5.426427 19 C 8.209309 11.681012 12.289687 8.037091 9.339537 20 C 3.997345 7.720296 9.510766 4.795304 6.169956 21 C 4.714678 8.818391 10.868158 6.113393 7.155418 22 C 6.090213 10.049603 11.665760 7.005986 8.086024 23 C 6.785492 10.320388 11.250672 6.822370 8.162255 24 C 6.315879 9.404955 9.945448 5.670971 7.312767 25 C 4.999964 8.079083 9.006385 4.530986 6.273575 26 C 5.292684 2.385394 3.639474 2.370874 3.052600 27 C 6.452864 3.634807 2.356597 2.655998 3.706074 28 C 7.621386 4.080076 1.360564 4.039174 4.720836 29 C 7.880141 3.624738 2.360904 4.961732 5.197015 30 C 6.966835 2.347899 3.618914 4.814369 4.750317 31 C 5.646806 1.367717 4.073311 3.702547 3.714687 32 H 8.016844 6.966020 6.990441 4.926217 3.137834 33 H 6.786441 3.417517 5.094902 4.322792 2.139633 34 H 4.133024 4.824350 5.734991 0.975846 3.316661 35 H 2.837052 2.327093 6.276728 3.369436 4.120403 36 H 2.453682 7.308710 10.641387 6.066941 6.878597 37 H 4.438933 8.829980 11.398670 6.608580 7.382016 38 H 6.782514 10.910692 12.711499 8.021086 8.923160 39 H 7.138788 9.840771 9.782687 5.861574 7.653960 40 H 4.948675 7.457808 8.000663 3.695997 5.786863 41 H 6.590430 4.525674 2.588404 2.255807 3.824060 42 H 8.912551 4.508947 2.603332 6.003346 6.164271 43 H 7.409891 2.555180 4.516194 5.783612 5.474867 44 H 4.118102 2.368009 6.211752 3.375930 2.075904 45 H 3.493257 3.892839 6.790542 2.721555 2.046753 46 H 4.239849 4.655872 5.503230 2.707425 5.280516 47 H 3.484856 4.367316 6.612640 3.992866 6.001764 48 H 4.629811 3.437918 4.930000 3.413430 5.309815 6 7 8 9 10 6 N 0.000000 7 N 2.259829 0.000000 8 N 4.577089 6.544121 0.000000 9 N 9.401932 11.510858 7.644769 0.000000 10 C 1.321678 1.361871 5.872694 10.217493 0.000000 11 C 2.208590 1.323847 5.757760 11.534465 2.098365 12 C 2.454144 3.617676 3.432770 10.152210 3.496203 13 C 3.375188 4.466926 3.012694 10.079236 4.371914 14 C 4.680472 5.945635 2.488297 10.074909 5.802332 15 C 5.860453 7.021960 3.187717 10.386875 6.912299 16 C 4.784202 6.484413 1.302901 8.904844 6.056961 17 C 6.085910 8.085431 2.309395 7.761091 7.401237 18 C 5.357242 7.468334 1.384273 6.866513 6.665640 19 C 8.467827 10.626681 6.504444 1.156589 9.362211 20 C 5.787894 8.013349 2.471998 5.393310 7.019503 21 C 6.674439 8.925852 3.743289 4.827642 7.862895 22 C 7.426276 9.681458 4.890840 3.504306 8.514488 23 C 7.402220 9.615923 5.107476 2.585398 8.406996 24 C 6.609922 8.772198 4.267216 3.508860 7.618911 25 C 5.758295 7.936591 2.884748 4.832273 6.889458 26 C 4.107067 4.437271 4.468666 11.413383 4.748388 27 C 4.500926 4.581336 5.217531 11.567760 4.907004 28 C 5.579135 5.161711 6.561787 12.875989 5.752239 29 C 6.262009 5.601478 7.248528 13.978807 6.406671 30 C 5.985845 5.478602 6.735026 13.862515 6.284815 31 C 4.974375 4.913279 5.414773 12.648281 5.501723 32 H 2.101523 2.154474 6.505801 9.971556 1.079542 33 H 3.237793 2.146332 6.235577 12.455237 3.154434 34 H 3.392844 5.140492 1.952876 8.211564 4.533436 35 H 5.118919 6.147810 3.323927 10.963875 6.178412 36 H 6.937490 8.958708 3.351909 7.716645 8.235547 37 H 7.000485 9.210601 4.083036 5.627024 8.208379 38 H 8.234773 10.476913 5.845782 3.487295 9.290761 39 H 6.897464 8.951040 4.904176 3.495627 7.797429 40 H 5.371922 7.437039 2.541835 5.642433 6.480452 41 H 4.306710 4.663355 4.959232 10.757283 4.732154 42 H 7.206572 6.328228 8.317772 14.974688 7.230762 43 H 6.770326 6.132046 7.497360 14.779607 7.036333 44 H 3.259388 3.964860 4.121319 11.067577 4.122827 45 H 2.520150 4.190533 2.823783 9.321371 3.753229 46 H 5.817073 7.107609 3.016725 9.669719 6.858135 47 H 6.743679 7.992846 3.476580 10.556908 7.855798 48 H 6.199915 7.028948 4.195903 11.353692 7.113044 11 12 13 14 15 11 C 0.000000 12 C 2.538484 0.000000 13 C 3.413807 1.562239 0.000000 14 C 4.822606 2.552471 1.575352 0.000000 15 C 5.942122 3.942679 2.589526 1.542434 0.000000 16 C 5.491672 2.990049 2.542379 1.510823 2.495157 17 C 7.256531 4.813968 4.846458 3.930982 4.697955 18 C 6.760568 4.440864 4.312738 3.687683 4.369934 19 C 10.568276 9.077488 8.998932 8.948520 9.290175 20 C 7.512419 5.442720 5.335466 4.953464 5.501404 21 C 8.495330 6.482070 6.579244 6.168337 6.794384 22 C 9.400013 7.574408 7.652479 7.368601 7.910812 23 C 9.435345 7.783297 7.697437 7.571642 7.962006 24 C 8.560029 6.943264 6.668037 6.624816 6.897611 25 C 7.560898 5.735768 5.408507 5.261027 5.586992 26 C 3.343313 2.540153 1.532871 2.557343 3.016310 27 C 3.784405 3.609053 2.544065 3.644356 3.696280 28 C 4.448573 4.751396 3.816144 4.788044 4.673510 29 C 4.750194 5.124380 4.369299 5.151753 5.102385 30 C 4.399105 4.435061 3.864956 4.448135 4.630579 31 C 3.696906 3.147614 2.576632 3.152340 3.614165 32 H 3.140636 4.481562 5.305880 6.716213 7.785222 33 H 1.078644 2.876639 3.597941 4.881805 5.930647 34 H 4.470094 2.704621 1.945318 2.486747 3.101048 35 H 4.913023 2.728852 2.170443 1.090920 2.152559 36 H 8.163152 5.763023 5.900504 4.963823 5.695410 37 H 8.712557 6.621784 6.864905 6.335062 7.073329 38 H 10.226964 8.427996 8.608854 8.296299 8.886671 39 H 8.827815 7.405112 7.010385 7.097947 7.235644 40 H 7.021517 5.255386 4.699809 4.641648 4.819806 41 H 4.079517 3.845622 2.736677 3.885374 3.865874 42 H 5.581771 6.171407 5.451138 6.200140 6.061229 43 H 5.035648 5.116172 4.712875 5.121207 5.332404 44 H 2.738118 1.089248 2.194698 2.807861 4.227576 45 H 3.311538 1.088463 2.179467 2.738410 4.201081 46 H 6.168291 4.278891 2.834832 2.183611 1.090898 47 H 6.877008 4.721698 3.533131 2.172541 1.091782 48 H 5.917082 4.259230 2.852174 2.182473 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.443187 0.000000 18 C 2.237447 1.370939 0.000000 19 C 7.756977 6.618921 5.709933 0.000000 20 C 3.607051 2.538509 1.473281 4.236737 0.000000 21 C 4.735581 3.032404 2.507372 3.720788 1.404690 22 C 5.993167 4.410957 3.780745 2.454430 2.428329 23 C 6.344476 5.215237 4.281126 1.428820 2.807918 24 C 5.558555 4.950531 3.772960 2.454214 2.428300 25 C 4.173566 3.769846 2.494358 3.721947 1.403810 26 C 3.892668 6.284832 5.801660 10.361113 6.816216 27 C 4.896450 7.270432 6.590043 10.580095 7.410422 28 C 6.148314 8.561019 7.938673 11.908912 8.785022 29 C 6.612218 9.036163 8.600016 12.972782 9.597671 30 C 5.911017 8.271415 8.019437 12.805677 9.155491 31 C 4.572566 6.912225 6.671647 11.571095 7.832807 32 H 6.849850 8.004330 7.188276 9.205373 7.340571 33 H 5.761491 7.669234 7.297773 11.459839 8.192222 34 H 2.447193 4.212538 3.204804 7.153528 3.821651 35 H 2.116990 4.265389 4.338167 9.823989 5.713130 36 H 3.499237 1.078089 2.213719 6.614774 2.942743 37 H 4.843462 2.745730 2.732966 4.582556 2.163091 38 H 6.877725 5.070295 4.650965 2.677320 3.408692 39 H 6.197116 5.887164 4.639705 2.677206 3.408693 40 H 3.798754 4.044349 2.697386 4.591340 2.152792 41 H 4.911409 7.164742 6.308469 9.812197 6.941568 42 H 7.673897 10.100587 9.672799 13.984481 10.663397 43 H 6.558283 8.836783 8.724948 13.704727 9.936377 44 H 3.383483 5.141931 5.040718 9.975647 6.184542 45 H 2.576344 3.955236 3.596959 8.234730 4.562387 46 H 2.786574 4.829677 4.221161 8.609758 5.117310 47 H 2.698258 4.502742 4.410537 9.451768 5.596389 48 H 3.448717 5.728973 5.425799 10.272403 6.550439 21 22 23 24 25 21 C 0.000000 22 C 1.385947 0.000000 23 C 2.414589 1.403820 0.000000 24 C 2.789691 2.426918 1.402499 0.000000 25 C 2.415101 2.790294 2.414992 1.387363 0.000000 26 C 8.090593 9.137135 9.099167 7.989944 6.774826 27 C 8.742866 9.654954 9.417171 8.195982 7.107408 28 C 10.122371 11.034008 10.770083 9.525349 8.461066 29 C 10.901741 11.912414 11.771843 10.578372 9.432946 30 C 10.395978 11.507453 11.529383 10.428744 9.193317 31 C 9.046692 10.182343 10.266689 9.219084 7.952028 32 H 8.086830 8.579724 8.384556 7.660031 7.110352 33 H 9.209911 10.195390 10.278245 9.377731 8.300727 34 H 5.149668 6.047592 5.900989 4.785309 3.592932 35 H 6.816522 8.089109 8.423473 7.564892 6.187415 36 H 2.935714 4.257152 5.283140 5.293538 4.296209 37 H 1.082800 2.130220 3.389135 3.872275 3.402434 38 H 2.145197 1.082684 2.158647 3.408191 3.872955 39 H 3.872488 3.408394 2.157343 1.082799 2.146510 40 H 3.396322 3.871950 3.394037 2.139649 1.081662 41 H 8.289272 9.086978 8.719839 7.449539 6.462475 42 H 11.975071 12.974158 12.803591 11.588868 10.465665 43 H 11.132981 12.296583 12.399627 11.342503 10.073988 44 H 7.147653 8.319590 8.650451 7.876620 6.629262 45 H 5.499965 6.610730 6.923963 6.206800 5.009824 46 H 6.475624 7.463662 7.344783 6.184927 4.954743 47 H 6.796443 7.952576 8.109207 7.141102 5.829239 48 H 7.857618 8.962086 8.966090 7.851673 6.568332 26 27 28 29 30 26 C 0.000000 27 C 1.398740 0.000000 28 C 2.409083 1.384239 0.000000 29 C 2.836513 2.433125 1.384122 0.000000 30 C 2.450302 2.788029 2.376999 1.392369 0.000000 31 C 1.396160 2.376850 2.712790 2.395125 1.384443 32 H 5.727547 5.755860 6.575789 7.313367 7.291296 33 H 3.160960 3.690945 4.104297 4.104365 3.621241 34 H 3.209553 3.611289 4.992850 5.888909 5.653856 35 H 2.791944 4.074388 5.034090 5.104319 4.149375 36 H 7.334550 8.343207 9.628891 10.073507 9.263825 37 H 8.391288 9.184946 10.553327 11.221741 10.592130 38 H 10.111848 10.675103 12.057357 12.907868 12.457431 39 H 8.212481 8.234911 9.509018 10.651470 10.642845 40 H 5.960389 6.177680 7.506600 8.524474 8.375358 41 H 2.150322 1.080256 2.143067 3.403497 3.868103 42 H 3.918450 3.408167 2.148918 1.082119 2.164253 43 H 3.415541 3.870016 3.373330 2.162645 1.082499 44 H 2.778759 4.032529 4.978941 5.053799 4.118892 45 H 3.478035 4.500733 5.728759 6.170634 5.471672 46 H 3.352603 3.692403 4.750712 5.442081 5.216378 47 H 4.021357 4.758233 5.656544 5.964313 5.393405 48 H 2.682796 3.232609 3.952352 4.240245 3.828853 31 32 33 34 35 31 C 0.000000 32 H 6.544405 0.000000 33 H 3.110543 4.167051 0.000000 34 H 4.457635 5.182171 5.019622 0.000000 35 H 2.876022 7.161680 4.777906 3.487531 0.000000 36 H 7.906110 8.786911 8.583978 5.252997 5.204066 37 H 9.218170 8.487927 9.370792 5.673789 6.830245 38 H 11.115507 9.308742 11.030688 7.066492 8.954070 39 H 9.510700 7.764134 9.663641 5.070644 8.101504 40 H 7.194044 6.772150 7.716312 2.816426 5.651866 41 H 3.365766 5.445843 4.251286 3.166669 4.550690 42 H 3.387595 8.094596 4.872430 6.939121 6.110634 43 H 2.136273 8.060321 4.122576 6.577325 4.620919 44 H 2.867964 5.154501 2.717989 3.675569 2.537987 45 H 4.143061 4.599726 3.809493 2.589826 3.013884 46 H 4.251369 7.631713 6.302055 2.700867 3.065810 47 H 4.419796 8.727273 6.834494 3.910953 2.498013 48 H 3.047710 8.030382 5.742313 3.772002 2.478275 36 37 38 39 40 36 H 0.000000 37 H 2.316480 0.000000 38 H 4.713400 2.451472 0.000000 39 H 6.305270 4.955045 4.303462 0.000000 40 H 4.770948 4.299930 4.954615 2.466252 0.000000 41 H 8.238930 8.840368 10.127932 7.388957 5.490632 42 H 11.134338 12.301997 13.975445 11.619931 9.536287 43 H 9.780610 11.247970 13.216662 11.607370 9.295676 44 H 6.022639 7.147502 9.120692 8.397574 6.193359 45 H 4.852526 5.590325 7.422020 6.778963 4.700224 46 H 5.839373 6.911424 8.486104 6.407076 4.080147 47 H 5.392684 6.984257 8.878964 7.555689 5.177125 48 H 6.722717 8.137577 9.948084 8.114619 5.736512 41 42 43 44 45 41 H 0.000000 42 H 4.286972 0.000000 43 H 4.950215 2.520251 0.000000 44 H 4.509594 6.054578 4.598751 0.000000 45 H 4.570243 7.229008 6.127765 1.765837 0.000000 46 H 3.557490 6.389075 6.039610 4.795988 4.458119 47 H 4.946453 6.873266 5.959173 4.890234 4.837546 48 H 3.615762 5.132397 4.509596 4.415902 4.754125 46 47 48 46 H 0.000000 47 H 1.770691 0.000000 48 H 1.772286 1.767153 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): 0.2258066 0.0706264 0.0648811 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 3100.8845756648 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.012703 0.000726 0.001244 Rot= 1.000000 0.000031 -0.000136 0.000303 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1110 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 619. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82385066 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 -0.000075730 -0.000082005 0.000007174 2 9 -0.000001954 -0.000011563 -0.000011847 3 9 0.000002867 -0.000002370 0.000011973 4 8 -0.000008243 -0.000103710 0.000196620 5 7 0.000187229 0.000062437 0.000024333 6 7 -0.000004357 -0.000092891 0.000072018 7 7 0.000005339 0.000090306 -0.000096472 8 7 0.000086526 -0.000009331 -0.000081136 9 7 0.000168203 -0.000204629 -0.000083865 10 6 -0.000158384 -0.000062182 -0.000018805 11 6 0.000062963 0.000067846 -0.000030861 12 6 -0.000052597 0.000023544 0.000041923 13 6 0.000054594 0.000021035 -0.000024329 14 6 -0.000173789 0.000000845 -0.000022918 15 6 0.000052432 -0.000001479 -0.000011782 16 6 0.000072779 0.000080229 0.000042394 17 6 0.000018994 0.000116859 0.000003513 18 6 -0.000032773 -0.000043176 -0.000067890 19 6 -0.000311919 0.000383071 0.000217663 20 6 -0.000039774 0.000005642 -0.000032559 21 6 -0.000017197 0.000008021 0.000074743 22 6 -0.000045928 -0.000007132 0.000141698 23 6 0.000133252 -0.000152397 -0.000204723 24 6 0.000047947 -0.000030858 -0.000052593 25 6 0.000093928 -0.000000545 -0.000039232 26 6 -0.000036373 0.000058839 -0.000013156 27 6 -0.000044390 0.000034816 -0.000001862 28 6 0.000080001 -0.000022688 -0.000029072 29 6 -0.000102475 0.000020275 0.000056174 30 6 0.000012516 0.000007887 -0.000042232 31 6 0.000030489 -0.000046774 0.000000971 32 1 -0.000022555 -0.000011225 -0.000009120 33 1 0.000000997 -0.000008827 0.000039674 34 1 0.000031772 -0.000001796 -0.000037661 35 1 -0.000004133 -0.000060722 0.000028406 36 1 -0.000003498 0.000030690 0.000001520 37 1 0.000020859 -0.000036443 0.000010259 38 1 -0.000026513 0.000006954 -0.000010448 39 1 -0.000009312 0.000001397 -0.000027113 40 1 0.000004653 -0.000006758 0.000016437 41 1 0.000004794 -0.000008820 -0.000018803 42 1 -0.000002747 0.000007947 -0.000014675 43 1 0.000017665 -0.000000592 -0.000006473 44 1 0.000028122 -0.000047989 0.000036322 45 1 -0.000031635 0.000007052 -0.000041660 46 1 -0.000015670 -0.000019856 -0.000005844 47 1 0.000013225 0.000031429 0.000003583 48 1 -0.000010201 0.000009637 0.000009732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383071 RMS 0.000075578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448663 RMS 0.000049525 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.49D-07 DEPred=-2.62D-06 R= 2.09D-01 Trust test= 2.09D-01 RLast= 2.41D-02 DXMaxT set to 3.82D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00232 0.00276 0.00672 0.00796 Eigenvalues --- 0.00947 0.01047 0.01251 0.01523 0.01554 Eigenvalues --- 0.01695 0.01759 0.01761 0.01924 0.02051 Eigenvalues --- 0.02056 0.02116 0.02120 0.02133 0.02152 Eigenvalues --- 0.02157 0.02159 0.02169 0.02187 0.02189 Eigenvalues --- 0.02195 0.02209 0.02228 0.02236 0.02256 Eigenvalues --- 0.02268 0.02285 0.02345 0.02419 0.02482 Eigenvalues --- 0.02570 0.02835 0.04298 0.04382 0.04957 Eigenvalues --- 0.05283 0.05391 0.05480 0.05581 0.05900 Eigenvalues --- 0.06304 0.07033 0.07930 0.09686 0.12834 Eigenvalues --- 0.15596 0.15885 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16026 0.16158 0.16294 0.17953 Eigenvalues --- 0.18170 0.19446 0.20739 0.21975 0.22031 Eigenvalues --- 0.22357 0.22869 0.23196 0.23565 0.23703 Eigenvalues --- 0.24137 0.24327 0.24663 0.24885 0.24991 Eigenvalues --- 0.24999 0.25007 0.25192 0.25483 0.25734 Eigenvalues --- 0.26453 0.26994 0.28331 0.28751 0.29293 Eigenvalues --- 0.29894 0.32191 0.32827 0.34573 0.34686 Eigenvalues --- 0.34750 0.34826 0.34991 0.35167 0.35407 Eigenvalues --- 0.35618 0.35621 0.35647 0.35680 0.35728 Eigenvalues --- 0.35786 0.35935 0.36136 0.36238 0.36404 Eigenvalues --- 0.37287 0.37542 0.41182 0.41510 0.41926 Eigenvalues --- 0.42169 0.42784 0.43351 0.45179 0.46031 Eigenvalues --- 0.46229 0.46413 0.46690 0.46901 0.46961 Eigenvalues --- 0.47864 0.48194 0.48697 0.49205 0.50655 Eigenvalues --- 0.51238 0.51744 0.53241 0.53965 0.58906 Eigenvalues --- 0.63224 0.64254 1.31033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.63796774D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93751 0.61873 -0.19000 -0.19420 -0.05763 RFO-DIIS coefs: -0.02621 -0.05691 -0.03129 Iteration 1 RMS(Cart)= 0.00400529 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30631 0.00003 -0.00064 0.00033 -0.00032 3.30600 R2 3.25993 -0.00004 0.00010 -0.00013 -0.00003 3.25990 R3 2.58461 -0.00001 0.00006 -0.00001 0.00006 2.58467 R4 2.57109 -0.00000 0.00024 -0.00027 -0.00002 2.57107 R5 2.67722 0.00011 0.00003 -0.00010 -0.00006 2.67715 R6 1.84408 -0.00004 0.00010 -0.00019 -0.00010 1.84399 R7 2.57095 -0.00008 -0.00010 0.00004 -0.00006 2.57089 R8 2.54926 0.00006 -0.00004 0.00012 0.00008 2.54934 R9 2.75141 0.00008 -0.00029 0.00023 -0.00006 2.75135 R10 2.49761 -0.00003 0.00010 -0.00005 0.00005 2.49766 R11 2.57356 0.00007 -0.00019 0.00013 -0.00006 2.57350 R12 2.50171 -0.00008 -0.00005 -0.00002 -0.00006 2.50164 R13 2.46213 -0.00001 0.00013 -0.00003 0.00011 2.46223 R14 2.61590 -0.00001 -0.00012 0.00008 -0.00003 2.61587 R15 2.18564 0.00015 -0.00013 0.00011 -0.00002 2.18561 R16 2.04004 -0.00003 0.00002 -0.00002 -0.00000 2.04004 R17 2.03834 -0.00003 0.00011 -0.00010 0.00000 2.03835 R18 2.95220 0.00003 -0.00042 0.00043 0.00001 2.95221 R19 2.05838 -0.00006 0.00020 -0.00021 -0.00001 2.05837 R20 2.05690 -0.00004 0.00023 -0.00020 0.00004 2.05693 R21 2.97698 0.00002 -0.00060 0.00051 -0.00009 2.97689 R22 2.89671 0.00007 -0.00024 0.00041 0.00017 2.89687 R23 2.91478 -0.00001 0.00007 -0.00008 -0.00001 2.91477 R24 2.85504 -0.00010 -0.00018 0.00008 -0.00010 2.85494 R25 2.06154 -0.00004 0.00023 -0.00025 -0.00002 2.06152 R26 2.06150 -0.00000 0.00001 -0.00001 -0.00000 2.06150 R27 2.06317 -0.00003 0.00011 -0.00013 -0.00002 2.06315 R28 2.06182 -0.00001 -0.00004 0.00006 0.00002 2.06184 R29 2.59070 0.00004 0.00010 -0.00001 0.00009 2.59079 R30 2.03729 -0.00000 -0.00004 0.00003 -0.00001 2.03729 R31 2.78410 0.00003 -0.00001 0.00004 0.00003 2.78412 R32 2.70008 -0.00009 0.00029 -0.00030 -0.00002 2.70006 R33 2.65448 0.00010 -0.00021 0.00028 0.00007 2.65455 R34 2.65282 0.00010 -0.00034 0.00038 0.00004 2.65286 R35 2.61906 -0.00003 0.00006 -0.00016 -0.00011 2.61896 R36 2.04620 -0.00003 0.00004 -0.00007 -0.00003 2.04617 R37 2.65284 0.00007 -0.00027 0.00033 0.00006 2.65290 R38 2.04598 -0.00001 0.00000 0.00002 0.00002 2.04600 R39 2.65034 0.00006 -0.00020 0.00019 -0.00001 2.65033 R40 2.62174 -0.00001 0.00014 -0.00016 -0.00002 2.62171 R41 2.04619 0.00000 -0.00002 0.00005 0.00003 2.04622 R42 2.04404 -0.00002 0.00001 -0.00004 -0.00003 2.04402 R43 2.64324 0.00001 -0.00004 0.00001 -0.00003 2.64321 R44 2.63836 -0.00002 0.00002 0.00006 0.00007 2.63843 R45 2.61583 0.00001 -0.00006 0.00011 0.00004 2.61588 R46 2.04139 0.00000 -0.00002 0.00000 -0.00002 2.04137 R47 2.61561 0.00004 -0.00019 0.00015 -0.00003 2.61558 R48 2.63120 -0.00007 0.00025 -0.00023 0.00002 2.63122 R49 2.04491 0.00002 -0.00007 0.00006 -0.00001 2.04490 R50 2.61622 0.00001 -0.00007 0.00002 -0.00006 2.61616 R51 2.04563 -0.00001 0.00003 -0.00003 0.00000 2.04563 A1 1.55954 -0.00005 -0.00001 0.00005 0.00004 1.55958 A2 1.87374 0.00006 0.00046 -0.00030 0.00016 1.87390 A3 1.90589 0.00008 0.00013 -0.00013 -0.00000 1.90589 A4 2.11526 -0.00008 0.00053 -0.00016 0.00036 2.11562 A5 2.26202 0.00000 -0.00066 0.00029 -0.00037 2.26165 A6 1.79526 -0.00012 -0.00027 0.00027 -0.00000 1.79526 A7 1.79335 -0.00010 -0.00017 0.00020 0.00004 1.79338 A8 1.96710 -0.00008 0.00011 -0.00021 -0.00011 1.96700 A9 2.00221 0.00013 0.00028 -0.00028 -0.00001 2.00220 A10 2.12599 -0.00007 -0.00017 0.00011 -0.00006 2.12593 A11 2.15497 -0.00006 -0.00010 0.00018 0.00007 2.15504 A12 1.92806 0.00001 0.00004 -0.00006 -0.00002 1.92804 A13 2.15074 -0.00002 0.00038 -0.00029 0.00008 2.15083 A14 2.20433 0.00001 -0.00040 0.00035 -0.00006 2.20427 A15 1.98718 0.00000 0.00018 0.00005 0.00022 1.98740 A16 1.89255 0.00001 -0.00074 0.00057 -0.00017 1.89238 A17 1.85363 0.00002 0.00017 0.00013 0.00031 1.85393 A18 1.92789 0.00001 -0.00012 -0.00000 -0.00012 1.92777 A19 1.90786 -0.00002 0.00010 -0.00024 -0.00014 1.90772 A20 1.89127 -0.00002 0.00044 -0.00053 -0.00009 1.89118 A21 1.91461 -0.00003 -0.00021 0.00015 -0.00007 1.91455 A22 1.92511 -0.00005 0.00047 -0.00069 -0.00022 1.92489 A23 1.86615 0.00007 -0.00002 0.00016 0.00015 1.86630 A24 1.90032 0.00003 -0.00022 0.00027 0.00005 1.90038 A25 1.92520 -0.00000 0.00015 0.00000 0.00016 1.92536 A26 1.93240 -0.00002 -0.00016 0.00009 -0.00007 1.93233 A27 1.96017 0.00002 0.00036 -0.00047 -0.00011 1.96006 A28 1.93585 -0.00016 0.00007 -0.00039 -0.00032 1.93553 A29 1.87788 0.00007 -0.00057 0.00080 0.00023 1.87811 A30 1.91304 0.00009 -0.00057 0.00059 0.00001 1.91305 A31 1.89257 -0.00005 0.00028 -0.00024 0.00004 1.89261 A32 1.88187 0.00002 0.00045 -0.00029 0.00017 1.88204 A33 1.93509 0.00004 -0.00021 0.00017 -0.00004 1.93504 A34 1.91889 -0.00004 0.00025 -0.00028 -0.00003 1.91886 A35 1.93332 -0.00002 0.00008 -0.00002 0.00006 1.93338 A36 1.89256 -0.00000 -0.00007 0.00005 -0.00002 1.89254 A37 1.89597 0.00000 -0.00017 0.00014 -0.00003 1.89594 A38 1.88681 0.00001 0.00013 -0.00007 0.00006 1.88687 A39 1.97942 0.00008 0.00009 0.00001 0.00010 1.97952 A40 2.13626 0.00002 0.00067 -0.00016 0.00051 2.13676 A41 2.16727 -0.00011 -0.00076 0.00017 -0.00060 2.16668 A42 1.93073 0.00003 0.00009 -0.00014 -0.00005 1.93068 A43 2.10142 -0.00003 -0.00022 0.00006 -0.00016 2.10126 A44 2.25084 -0.00000 0.00012 0.00010 0.00022 2.25106 A45 1.98790 0.00002 -0.00027 0.00029 0.00002 1.98792 A46 2.09004 -0.00000 0.00004 -0.00011 -0.00007 2.08997 A47 2.20513 -0.00002 0.00023 -0.00018 0.00005 2.20518 A48 2.11508 -0.00001 0.00014 -0.00009 0.00005 2.11513 A49 2.09785 0.00000 0.00013 -0.00012 0.00001 2.09787 A50 2.07025 0.00001 -0.00027 0.00021 -0.00006 2.07019 A51 2.11107 0.00001 0.00016 -0.00011 0.00005 2.11112 A52 2.09909 0.00002 -0.00012 0.00027 0.00014 2.09924 A53 2.07291 -0.00003 -0.00004 -0.00015 -0.00019 2.07272 A54 2.09234 -0.00005 0.00023 -0.00024 -0.00000 2.09233 A55 2.09758 -0.00001 0.00015 -0.00017 -0.00002 2.09756 A56 2.09324 0.00005 -0.00039 0.00041 0.00002 2.09326 A57 2.09618 -0.00012 0.00019 -0.00029 -0.00010 2.09608 A58 2.09749 0.00005 0.00030 -0.00018 0.00013 2.09761 A59 2.08952 0.00007 -0.00050 0.00047 -0.00003 2.08949 A60 2.09280 -0.00004 0.00035 -0.00032 0.00003 2.09283 A61 2.09289 0.00005 -0.00039 0.00040 0.00001 2.09290 A62 2.09749 -0.00001 0.00004 -0.00008 -0.00004 2.09744 A63 2.11036 -0.00000 0.00002 -0.00001 0.00001 2.11036 A64 2.08506 0.00001 -0.00012 0.00016 0.00004 2.08510 A65 2.08774 -0.00001 0.00011 -0.00015 -0.00005 2.08770 A66 2.10033 0.00004 0.00002 0.00001 0.00004 2.10037 A67 2.14923 -0.00001 -0.00022 0.00021 -0.00001 2.14922 A68 2.03358 -0.00003 0.00019 -0.00021 -0.00002 2.03356 A69 2.09287 0.00003 -0.00024 0.00021 -0.00003 2.09284 A70 2.09037 0.00001 0.00002 -0.00007 -0.00005 2.09032 A71 2.09994 -0.00003 0.00023 -0.00014 0.00009 2.10002 A72 2.06489 0.00000 -0.00009 0.00009 0.00000 2.06489 A73 2.07117 0.00003 -0.00019 0.00015 -0.00004 2.07113 A74 2.14712 -0.00003 0.00028 -0.00024 0.00004 2.14716 A75 2.05541 0.00001 -0.00014 0.00015 0.00001 2.05542 A76 2.10728 -0.00000 0.00007 -0.00011 -0.00004 2.10724 A77 2.12050 -0.00001 0.00008 -0.00004 0.00003 2.12053 A78 2.08055 -0.00000 0.00001 -0.00005 -0.00004 2.08051 A79 2.11726 -0.00001 0.00010 -0.00006 0.00004 2.11730 A80 2.08537 0.00002 -0.00011 0.00011 0.00000 2.08537 A81 2.08253 -0.00001 -0.00012 0.00009 -0.00003 2.08251 A82 2.04382 -0.00002 0.00022 -0.00024 -0.00002 2.04379 A83 2.15683 0.00003 -0.00010 0.00015 0.00005 2.15688 A84 3.13609 0.00045 0.00134 0.00599 0.00732 3.14341 A85 3.13970 0.00019 0.00158 0.00059 0.00216 3.14186 D1 -0.00155 0.00004 0.00146 -0.00178 -0.00032 -0.00187 D2 3.11747 0.00004 0.00095 -0.00061 0.00034 3.11781 D3 0.00806 -0.00005 -0.00151 0.00158 0.00007 0.00813 D4 -3.11429 -0.00002 -0.00094 0.00071 -0.00023 -3.11452 D5 1.30920 -0.00001 0.00308 -0.00083 0.00224 1.31144 D6 -0.78396 0.00001 0.00319 -0.00083 0.00236 -0.78160 D7 -2.88625 0.00002 0.00313 -0.00065 0.00248 -2.88377 D8 -0.00368 0.00000 -0.00034 0.00024 -0.00011 -0.00379 D9 -3.13984 0.00001 0.00111 0.00019 0.00131 -3.13853 D10 0.00333 -0.00000 0.00027 -0.00005 0.00021 0.00355 D11 -3.12855 0.00001 -0.00048 0.00032 -0.00016 -3.12871 D12 3.13889 -0.00001 -0.00135 -0.00000 -0.00135 3.13754 D13 0.00701 0.00001 -0.00210 0.00037 -0.00173 0.00528 D14 -1.63038 0.00003 0.00219 0.00038 0.00257 -1.62781 D15 2.49929 0.00000 0.00278 -0.00008 0.00270 2.50199 D16 0.46992 0.00001 0.00254 0.00019 0.00273 0.47265 D17 1.51787 0.00003 0.00398 0.00032 0.00430 1.52217 D18 -0.63565 0.00001 0.00457 -0.00014 0.00443 -0.63122 D19 -2.66501 0.00001 0.00433 0.00014 0.00446 -2.66055 D20 0.00297 -0.00000 0.00032 -0.00035 -0.00003 0.00293 D21 3.13738 0.00000 0.00016 -0.00008 0.00008 3.13745 D22 -0.00106 0.00000 -0.00017 0.00032 0.00015 -0.00090 D23 -3.13533 -0.00000 -0.00000 0.00005 0.00004 -3.13529 D24 -0.00141 -0.00000 -0.00007 -0.00015 -0.00022 -0.00163 D25 3.13010 -0.00001 0.00071 -0.00054 0.00017 3.13028 D26 -0.00544 -0.00002 -0.00099 0.00147 0.00048 -0.00496 D27 -3.12399 -0.00002 -0.00049 0.00028 -0.00021 -3.12420 D28 0.01199 -0.00002 -0.00021 -0.00022 -0.00043 0.01156 D29 3.13797 -0.00001 0.00032 -0.00076 -0.00044 3.13754 D30 0.94645 0.00004 0.00093 -0.00017 0.00075 0.94721 D31 3.05467 -0.00003 0.00123 -0.00076 0.00047 3.05514 D32 -1.10476 -0.00003 0.00098 -0.00046 0.00052 -1.10424 D33 3.08063 0.00006 -0.00000 0.00060 0.00060 3.08123 D34 -1.09434 -0.00000 0.00030 0.00002 0.00032 -1.09402 D35 1.02942 -0.00001 0.00005 0.00032 0.00037 1.02979 D36 -1.12309 0.00003 0.00053 -0.00020 0.00032 -1.12276 D37 0.98513 -0.00003 0.00083 -0.00079 0.00004 0.98517 D38 3.10889 -0.00004 0.00058 -0.00049 0.00009 3.10898 D39 -1.08841 -0.00005 0.00078 -0.00045 0.00033 -1.08809 D40 1.05896 -0.00003 0.00034 -0.00031 0.00003 1.05899 D41 3.11333 -0.00005 0.00059 -0.00040 0.00019 3.11353 D42 3.09302 0.00000 0.00090 -0.00038 0.00051 3.09353 D43 -1.04279 0.00002 0.00046 -0.00024 0.00022 -1.04258 D44 1.01158 0.00000 0.00070 -0.00033 0.00038 1.01196 D45 0.97364 0.00000 0.00095 -0.00063 0.00032 0.97396 D46 3.12101 0.00002 0.00051 -0.00049 0.00003 3.12104 D47 -1.10780 -0.00000 0.00076 -0.00057 0.00019 -1.10761 D48 -0.01388 -0.00002 -0.00062 -0.00043 -0.00105 -0.01493 D49 3.13800 -0.00003 -0.00007 -0.00141 -0.00148 3.13652 D50 2.06703 -0.00002 -0.00080 -0.00016 -0.00096 2.06607 D51 -1.06428 -0.00003 -0.00024 -0.00114 -0.00139 -1.06566 D52 -2.11151 0.00000 -0.00108 0.00025 -0.00083 -2.11234 D53 1.04037 -0.00001 -0.00053 -0.00073 -0.00126 1.03911 D54 1.03248 -0.00006 -0.00131 0.00126 -0.00004 1.03243 D55 3.12504 -0.00006 -0.00137 0.00125 -0.00012 3.12492 D56 -1.07386 -0.00007 -0.00100 0.00099 -0.00002 -1.07388 D57 -1.12767 0.00006 -0.00123 0.00166 0.00043 -1.12724 D58 0.96489 0.00006 -0.00129 0.00165 0.00036 0.96525 D59 3.04918 0.00005 -0.00092 0.00138 0.00046 3.04964 D60 3.10529 0.00002 -0.00161 0.00181 0.00020 3.10550 D61 -1.08533 0.00002 -0.00167 0.00180 0.00013 -1.08520 D62 0.99896 -0.00000 -0.00131 0.00154 0.00023 0.99919 D63 2.32755 0.00002 -0.00401 0.00033 -0.00368 2.32386 D64 -0.83908 0.00001 -0.00457 0.00163 -0.00294 -0.84203 D65 -1.78130 -0.00000 -0.00391 -0.00012 -0.00403 -1.78533 D66 1.33526 -0.00000 -0.00447 0.00118 -0.00329 1.33196 D67 0.27561 0.00001 -0.00363 -0.00025 -0.00388 0.27172 D68 -2.89102 0.00000 -0.00419 0.00105 -0.00314 -2.89417 D69 -0.01289 0.00005 0.00131 -0.00113 0.00018 -0.01271 D70 -3.13765 0.00004 0.00074 -0.00055 0.00019 -3.13747 D71 3.10735 0.00002 0.00067 -0.00017 0.00051 3.10786 D72 -0.01741 0.00000 0.00010 0.00041 0.00051 -0.01690 D73 2.87420 0.00003 0.00331 0.00236 0.00567 2.87987 D74 -0.27047 0.00003 0.00340 0.00218 0.00558 -0.26489 D75 -0.28512 0.00005 0.00392 0.00176 0.00567 -0.27944 D76 2.85340 0.00005 0.00400 0.00157 0.00558 2.85898 D77 3.12852 0.00000 0.00026 -0.00013 0.00013 3.12866 D78 -0.02929 0.00001 0.00008 0.00039 0.00047 -0.02882 D79 -0.01004 0.00000 0.00017 0.00005 0.00023 -0.00982 D80 3.11533 0.00001 -0.00001 0.00057 0.00056 3.11589 D81 -3.13050 -0.00000 -0.00018 0.00005 -0.00013 -3.13063 D82 0.00335 -0.00000 -0.00007 -0.00001 -0.00008 0.00327 D83 0.00810 -0.00000 -0.00010 -0.00013 -0.00023 0.00787 D84 -3.14124 -0.00000 0.00001 -0.00018 -0.00017 -3.14141 D85 0.00539 0.00000 -0.00013 0.00008 -0.00005 0.00534 D86 3.13828 0.00000 -0.00017 0.00025 0.00009 3.13837 D87 -3.12022 -0.00001 0.00005 -0.00043 -0.00038 -3.12060 D88 0.01267 -0.00001 0.00001 -0.00026 -0.00025 0.01242 D89 3.14049 -0.00001 -0.00008 0.00004 -0.00004 3.14045 D90 0.00136 -0.00001 0.00001 -0.00013 -0.00013 0.00123 D91 0.00757 -0.00001 -0.00004 -0.00013 -0.00018 0.00740 D92 -3.13155 -0.00001 0.00004 -0.00030 -0.00026 -3.13181 D93 3.14079 0.00001 0.00015 -0.00011 0.00004 3.14083 D94 0.00173 0.00001 -0.00005 0.00004 -0.00002 0.00171 D95 -0.00327 0.00001 0.00007 0.00006 0.00013 -0.00315 D96 3.14085 0.00000 -0.00014 0.00021 0.00007 3.14093 D97 -0.00154 -0.00000 -0.00003 0.00008 0.00005 -0.00149 D98 -3.13538 -0.00000 -0.00013 0.00013 -0.00001 -3.13538 D99 3.13751 0.00000 0.00018 -0.00007 0.00011 3.13762 D100 0.00368 0.00000 0.00007 -0.00002 0.00005 0.00373 D101 -3.13297 -0.00000 0.00011 -0.00039 -0.00028 -3.13325 D102 0.00971 -0.00000 -0.00008 -0.00026 -0.00033 0.00938 D103 -0.00100 0.00001 -0.00042 0.00053 0.00012 -0.00088 D104 -3.14150 0.00001 -0.00060 0.00067 0.00007 -3.14144 D105 -0.00721 -0.00000 -0.00055 0.00094 0.00039 -0.00681 D106 3.13393 0.00001 0.00004 0.00024 0.00027 3.13420 D107 -3.13888 -0.00001 -0.00001 -0.00001 -0.00002 -3.13890 D108 0.00226 -0.00001 0.00057 -0.00071 -0.00014 0.00211 D109 3.14105 -0.00000 0.00013 -0.00015 -0.00002 3.14103 D110 -0.00054 -0.00001 0.00009 -0.00012 -0.00002 -0.00056 D111 -0.00163 -0.00000 0.00031 -0.00028 0.00003 -0.00161 D112 3.13996 -0.00001 0.00028 -0.00025 0.00002 3.13999 D113 -3.14068 -0.00000 0.00008 -0.00014 -0.00006 -3.14074 D114 0.00070 -0.00000 0.00007 -0.00006 0.00001 0.00071 D115 0.00091 0.00000 0.00011 -0.00017 -0.00005 0.00085 D116 -3.14090 0.00000 0.00010 -0.00009 0.00001 -3.14089 D117 0.00029 -0.00000 0.00002 0.00001 0.00003 0.00032 D118 -3.14074 0.00000 0.00009 -0.00001 0.00008 -3.14066 D119 -3.14109 -0.00000 0.00004 -0.00007 -0.00003 -3.14112 D120 0.00107 0.00000 0.00010 -0.00009 0.00002 0.00108 D121 3.13922 0.00001 0.00019 -0.00024 -0.00005 3.13916 D122 -0.00193 0.00000 -0.00038 0.00045 0.00007 -0.00186 D123 -0.00293 0.00001 0.00013 -0.00022 -0.00010 -0.00303 D124 3.13911 0.00000 -0.00044 0.00047 0.00002 3.13913 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.019078 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-3.029520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938437 8.056223 6.750986 2 9 0 -1.998700 10.801520 2.728333 3 9 0 2.424198 9.294477 -0.058593 4 8 0 1.113735 8.456002 4.485830 5 7 0 1.103170 11.293641 5.065751 6 7 0 2.105167 11.110647 5.967615 7 7 0 2.627240 12.785452 4.543096 8 7 0 -0.479846 7.370778 6.514986 9 7 0 3.726953 4.043971 11.960883 10 6 0 2.991867 12.023815 5.611536 11 6 0 1.436797 12.298487 4.229739 12 6 0 -0.101693 10.477000 5.100415 13 6 0 -0.039354 9.218730 4.176576 14 6 0 -1.339650 8.357789 4.399278 15 6 0 -1.391936 7.125952 3.472493 16 6 0 -1.452223 7.914201 5.839064 17 6 0 -2.154734 7.328383 8.104465 18 6 0 -0.848859 7.035996 7.806464 19 6 0 2.955838 4.551520 11.264145 20 6 0 0.132207 6.405633 8.706881 21 6 0 -0.091493 6.335700 10.091918 22 6 0 0.827515 5.728122 10.932732 23 6 0 2.004584 5.177741 10.401322 24 6 0 2.243536 5.247942 9.021119 25 6 0 1.315595 5.856484 8.188447 26 6 0 0.085862 9.641995 2.708539 27 6 0 1.209092 9.274282 1.960492 28 6 0 1.317610 9.669730 0.638362 29 6 0 0.353643 10.427359 -0.003904 30 6 0 -0.770562 10.801874 0.727275 31 6 0 -0.878326 10.407472 2.049938 32 1 0 3.924498 12.148135 6.140831 33 1 0 0.796667 12.640942 3.431970 34 1 0 0.937763 7.988965 5.324333 35 1 0 -2.198174 8.993222 4.177376 36 1 0 -2.699103 7.146578 9.017086 37 1 0 -0.983777 6.771585 10.523499 38 1 0 0.643773 5.683933 11.998807 39 1 0 3.150672 4.825014 8.607930 40 1 0 1.501996 5.902852 7.123991 41 1 0 1.987703 8.681616 2.418143 42 1 0 0.476178 10.715522 -1.039724 43 1 0 -1.559974 11.393614 0.281763 44 1 0 -0.950704 11.104445 4.832190 45 1 0 -0.223697 10.158736 6.134154 46 1 0 -0.528675 6.479429 3.636336 47 1 0 -2.297636 6.549294 3.670311 48 1 0 -1.405665 7.430211 2.424783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959990 0.000000 3 F 8.755655 5.440603 0.000000 4 O 4.659490 4.275219 4.803346 0.000000 5 N 5.445684 3.915011 5.656914 2.896311 0.000000 6 N 5.948202 5.237387 6.302018 3.197775 1.360456 7 N 7.630016 5.350577 5.779591 4.586733 2.195782 8 N 2.563240 5.330633 7.439492 2.799051 4.471585 9 N 9.363152 12.794043 13.180774 9.064841 10.343345 10 C 7.225555 5.891742 6.318378 4.186154 2.097191 11 C 6.595162 4.037050 5.328117 3.864537 1.349052 12 C 4.078194 3.054623 5.864627 2.437091 1.455953 13 C 4.047677 2.905455 4.900152 1.416689 2.530069 14 C 2.859649 3.032857 5.909023 2.456875 3.876955 15 C 3.742404 3.798912 5.633289 3.012353 5.112109 16 C 1.749458 4.279240 7.191256 2.951090 4.306816 17 C 1.725064 6.402329 9.563873 5.004891 5.964143 18 C 2.553670 6.425630 8.813216 4.110329 5.426736 19 C 8.209385 11.682038 12.287501 8.036409 9.343910 20 C 3.997352 7.720597 9.509584 4.794234 6.171970 21 C 4.714563 8.820622 10.868116 6.113631 7.160359 22 C 6.090110 10.051817 11.665227 7.006126 8.091505 23 C 6.785577 10.321237 11.248708 6.821558 8.166094 24 C 6.316073 9.404145 9.942247 5.668946 7.314085 25 C 5.000193 8.077795 9.003470 4.528533 6.273677 26 C 5.291733 2.385433 3.639451 2.371047 3.052753 27 C 6.452480 3.634826 2.356607 2.656314 3.705626 28 C 7.621123 4.080054 1.360551 4.039518 4.720683 29 C 7.879633 3.624725 2.360850 4.962026 5.197465 30 C 6.965872 2.347883 3.618885 4.814605 4.751324 31 C 5.645555 1.367747 4.073245 3.702717 3.715744 32 H 8.013483 6.967266 6.987641 4.926588 3.137809 33 H 6.781337 3.419453 5.102128 4.327226 2.139722 34 H 4.130954 4.824157 5.734959 0.975796 3.318901 35 H 2.837151 2.325823 6.276982 3.369345 4.120681 36 H 2.453557 7.307364 10.640942 6.065031 6.875206 37 H 4.438788 8.833745 11.399998 6.609860 7.388595 38 H 6.782301 10.913938 12.711682 8.021849 8.930125 39 H 7.139061 9.838918 9.778164 5.858745 7.653915 40 H 4.949099 7.454772 7.996443 3.691777 5.784118 41 H 6.590258 4.525662 2.588503 2.256115 3.822944 42 H 8.912162 4.508954 2.603223 6.003637 6.164752 43 H 7.408724 2.555144 4.516176 5.783811 5.476210 44 H 4.113942 2.369868 6.211740 3.375815 2.075752 45 H 3.488675 3.894024 6.790318 2.721213 2.046966 46 H 4.241966 4.654665 5.504222 2.706656 5.280415 47 H 3.488842 4.365559 6.613356 3.992250 6.001797 48 H 4.632204 3.436503 4.930567 3.412849 5.309902 6 7 8 9 10 6 N 0.000000 7 N 2.259820 0.000000 8 N 4.579141 6.546834 0.000000 9 N 9.406773 11.517223 7.643467 0.000000 10 C 1.321706 1.361840 5.875353 10.224113 0.000000 11 C 2.208596 1.323813 5.760052 11.539170 2.098345 12 C 2.454338 3.617545 3.434040 10.154232 3.496283 13 C 3.374335 4.468396 3.012827 10.077630 4.372174 14 C 4.680242 5.946520 2.487906 10.072605 5.802702 15 C 5.859450 7.023525 3.185689 10.380481 6.912474 16 C 4.784226 6.484646 1.302957 8.903887 6.057280 17 C 6.084276 8.082712 2.309435 7.762317 7.399276 18 C 5.358211 7.469209 1.384256 6.866547 6.666876 19 C 8.473430 10.633819 6.504356 1.156576 9.369551 20 C 5.790795 8.016507 2.471946 5.393345 7.023019 21 C 6.680966 8.931978 3.743881 4.829657 7.869917 22 C 7.433463 9.688776 4.891216 3.507164 8.522635 23 C 7.407243 9.622047 5.107387 2.585386 8.413413 24 C 6.611683 8.775761 4.266608 3.506035 7.622186 25 C 5.758624 7.938488 2.883949 4.830230 6.891033 26 C 4.105619 4.439090 4.468500 11.410578 4.748192 27 C 4.498024 4.583590 5.217207 11.563027 4.905950 28 C 5.576506 5.164281 6.561306 12.870648 5.751288 29 C 6.260492 5.604021 7.247988 13.974369 6.406408 30 C 5.985509 5.480888 6.734577 13.859684 6.285302 31 C 4.974322 4.915244 5.414514 12.646327 5.502358 32 H 2.101512 2.154486 6.508562 9.979454 1.079541 33 H 3.237819 2.146271 6.237717 12.459408 3.154403 34 H 3.394339 5.144993 1.951775 8.208919 4.536722 35 H 5.119295 6.148120 3.324064 10.962901 6.178821 36 H 6.934993 8.954519 3.351995 7.719217 8.232397 37 H 7.008930 9.217985 4.084256 5.630003 8.216997 38 H 8.243797 10.485864 5.846389 3.492408 9.300801 39 H 6.897356 8.953514 4.903262 3.490619 7.799124 40 H 5.368627 7.436221 2.540352 5.639273 6.478691 41 H 4.302644 4.665394 4.958954 10.751588 4.730370 42 H 7.205034 6.330841 8.317147 14.969733 7.230462 43 H 6.770690 6.134243 7.496863 14.777371 7.037250 44 H 3.259995 3.963716 4.122351 11.070186 4.122679 45 H 2.521404 4.190340 2.825483 9.324632 3.753865 46 H 5.815510 7.109707 3.013886 9.661258 6.858269 47 H 6.743012 7.994112 3.474388 10.550161 7.856054 48 H 6.198645 7.030659 4.194095 11.346700 7.113008 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 3.415662 1.562244 0.000000 14 C 4.823536 2.552486 1.575305 0.000000 15 C 5.943927 3.942636 2.589388 1.542429 0.000000 16 C 5.491660 2.989561 2.542019 1.510770 2.495121 17 C 7.253588 4.811766 4.845262 3.930961 4.698724 18 C 6.760992 4.440886 4.312275 3.687402 4.368791 19 C 10.573829 9.080274 8.999314 8.947921 9.286586 20 C 7.514818 5.444019 5.335411 4.953052 5.499153 21 C 8.500332 6.485798 6.580718 6.168702 6.792086 22 C 9.405905 7.578338 7.653852 7.368703 7.907911 23 C 9.440119 7.785767 7.697710 7.571072 7.958677 24 C 8.562613 6.943707 6.666959 6.623578 6.894261 25 C 7.562107 5.735313 5.407004 5.259720 5.584129 26 C 3.346046 2.540371 1.532960 2.557317 3.016286 27 C 3.787763 3.608851 2.544156 3.644684 3.696865 28 C 4.452253 4.751423 3.816243 4.788184 4.673836 29 C 4.753743 5.124829 4.369399 5.151541 5.102124 30 C 4.402219 4.435908 3.865060 4.447585 4.629765 31 C 3.699630 3.148556 2.576737 3.151733 3.613285 32 H 3.140627 4.481671 5.305830 6.716471 7.785038 33 H 1.078646 2.876353 3.600681 4.883128 5.933527 34 H 4.474277 2.705721 1.945360 2.485632 3.098645 35 H 4.913302 2.729255 2.170566 1.090907 2.152574 36 H 8.158831 5.760083 5.899035 4.963798 5.696633 37 H 8.718786 6.627066 6.867596 6.336305 7.071694 38 H 10.234239 8.433092 8.610967 8.296766 8.883781 39 H 8.829424 7.404423 7.008416 7.096213 7.232033 40 H 7.020335 5.252572 4.696601 4.639583 4.817079 41 H 4.082540 3.844940 2.736702 3.886005 3.867002 42 H 5.585320 6.171882 5.451233 6.199909 6.060937 43 H 5.038447 5.117243 4.712958 5.120420 5.331222 44 H 2.736575 1.089243 2.194609 2.807634 4.227513 45 H 3.310978 1.088482 2.179382 2.738349 4.200833 46 H 6.170628 4.278600 2.834619 2.183574 1.090897 47 H 6.878385 4.721678 3.532992 2.172507 1.091769 48 H 5.919254 4.259375 2.852085 2.182519 1.091081 16 17 18 19 20 16 C 0.000000 17 C 2.443102 0.000000 18 C 2.237399 1.370987 0.000000 19 C 7.756940 6.619100 5.709982 0.000000 20 C 3.607017 2.538597 1.473295 4.236770 0.000000 21 C 4.736034 3.031889 2.507452 3.720704 1.404728 22 C 5.993463 4.410639 3.780782 2.454381 2.428351 23 C 6.344440 5.215433 4.281184 1.428811 2.807961 24 C 5.558151 4.951087 3.772987 2.454290 2.428312 25 C 4.173082 3.770507 2.494397 3.721995 1.403831 26 C 3.892450 6.284035 5.801188 10.360892 6.815886 27 C 4.896502 7.269818 6.589421 10.578920 7.409628 28 C 6.148264 8.560477 7.937999 11.907440 8.784105 29 C 6.611913 9.035556 8.599373 12.971732 9.596932 30 C 5.910474 8.270671 8.018908 12.805413 9.155110 31 C 4.572006 6.911390 6.671231 11.571283 7.832674 32 H 6.850284 8.002683 7.189801 9.213859 7.344550 33 H 5.761397 7.665917 7.297903 11.464892 8.194223 34 H 2.445929 4.210587 3.203302 7.153322 3.820666 35 H 2.117059 4.265631 4.338395 9.824197 5.713380 36 H 3.499111 1.078085 2.213874 6.615282 2.943051 37 H 4.844475 2.744611 2.733202 4.582336 2.163202 38 H 6.878207 5.069690 4.650996 2.677262 3.408714 39 H 6.196477 5.887925 4.639723 2.677357 3.408705 40 H 3.797890 4.045385 2.697462 4.591365 2.152824 41 H 4.911692 7.164167 6.307786 9.810542 6.940547 42 H 7.673581 10.100030 9.672108 13.983162 10.662540 43 H 6.557555 8.835978 8.724428 13.704726 9.936098 44 H 3.382747 5.139661 5.040730 9.978574 6.185852 45 H 2.575712 3.952459 3.597076 8.238150 4.564140 46 H 2.786309 4.830007 4.219271 8.604773 5.113964 47 H 2.698366 4.504344 4.409489 9.447560 5.593908 48 H 3.448729 5.729770 5.424752 10.268587 6.548249 21 22 23 24 25 21 C 0.000000 22 C 1.385892 0.000000 23 C 2.414568 1.403855 0.000000 24 C 2.789657 2.426922 1.402492 0.000000 25 C 2.415108 2.790304 2.414997 1.387350 0.000000 26 C 8.091806 9.138152 9.098899 7.988237 6.772867 27 C 8.743390 9.655151 9.416053 8.193530 7.104935 28 C 10.122798 11.034062 10.768718 9.522613 8.458406 29 C 10.902543 11.912909 11.770847 10.575874 9.430423 30 C 10.397325 11.508613 11.529071 10.426830 9.191192 31 C 9.048308 10.183823 10.266785 9.217600 7.950225 32 H 8.094669 8.588957 8.391915 7.663834 7.112241 33 H 9.214110 10.200465 10.282525 9.380217 8.301942 34 H 5.150002 6.047951 5.900585 4.783772 3.590735 35 H 6.817796 8.090149 8.423691 7.564242 6.186630 36 H 2.934692 4.256613 5.283664 5.294763 4.297532 37 H 1.082787 2.130039 3.389036 3.872231 3.402496 38 H 2.145144 1.082696 2.158702 3.408219 3.872978 39 H 3.872471 3.408426 2.157357 1.082816 2.146486 40 H 3.396345 3.871946 3.394006 2.139599 1.081648 41 H 8.289343 9.086661 8.718290 7.446803 6.459839 42 H 11.975748 12.974487 12.802366 11.586136 10.462983 43 H 11.134544 12.298010 12.399541 11.340737 10.071959 44 H 7.151497 8.323673 8.653021 7.877114 6.628851 45 H 5.504269 6.615266 6.927068 6.207874 5.009881 46 H 6.471964 7.459297 7.340083 6.180421 4.950869 47 H 6.793359 7.948814 8.105353 7.137710 5.826575 48 H 7.855569 8.959319 8.962622 7.847969 6.565188 26 27 28 29 30 26 C 0.000000 27 C 1.398725 0.000000 28 C 2.409067 1.384263 0.000000 29 C 2.836521 2.433153 1.384103 0.000000 30 C 2.450344 2.788080 2.376998 1.392380 0.000000 31 C 1.396198 2.376854 2.712737 2.395080 1.384414 32 H 5.726822 5.753929 6.573851 7.312308 7.291269 33 H 3.165799 3.697262 4.111414 4.111137 3.626810 34 H 3.209458 3.611244 4.992753 5.888725 5.653651 35 H 2.791990 4.074681 5.034185 5.104079 4.148794 36 H 7.333546 8.342459 9.628255 10.072787 9.262905 37 H 8.393865 9.186797 10.555167 11.224063 10.595031 38 H 10.113684 10.676046 12.058207 12.909274 12.459579 39 H 8.209700 8.231290 9.505019 10.647691 10.639720 40 H 5.956748 6.173658 7.502449 8.520374 8.371553 41 H 2.150268 1.080246 2.143131 3.403540 3.868146 42 H 3.918454 3.408172 2.148875 1.082116 2.164279 43 H 3.415580 3.870068 3.373341 2.162680 1.082501 44 H 2.779052 4.032476 4.979142 5.054461 4.119991 45 H 3.478174 4.500511 5.728742 6.171000 5.472388 46 H 3.352654 3.693168 4.751277 5.442058 5.215810 47 H 4.021302 4.758800 5.656840 5.963936 5.392388 48 H 2.682752 3.233127 3.952590 4.239880 3.827923 31 32 33 34 35 31 C 0.000000 32 H 6.544649 0.000000 33 H 3.115125 4.167027 0.000000 34 H 4.457468 5.185166 5.024126 0.000000 35 H 2.875429 7.162105 4.778134 3.486853 0.000000 36 H 7.905050 8.784105 8.579159 5.250984 5.204212 37 H 9.221281 8.497424 9.375986 5.675002 6.832548 38 H 11.117941 9.320137 11.036941 7.067405 8.955604 39 H 9.508097 7.766175 9.665435 5.068487 8.100241 40 H 7.190518 6.770427 7.715593 2.812294 5.650149 41 H 3.365750 5.443008 4.257074 3.166715 4.551215 42 H 3.387563 8.093433 4.879139 6.938905 6.110368 43 H 2.136249 8.060857 4.127153 6.577069 4.620063 44 H 2.869136 5.154553 2.715649 3.676238 2.538154 45 H 4.143819 4.600574 3.808450 2.590889 3.014293 46 H 4.250699 7.631348 6.305755 2.697865 3.065795 47 H 4.418777 8.727281 6.836644 3.908484 2.497957 48 H 3.046749 8.029848 5.745991 3.769781 2.478438 36 37 38 39 40 36 H 0.000000 37 H 2.313492 0.000000 38 H 4.712199 2.451212 0.000000 39 H 6.306896 4.955018 4.303526 0.000000 40 H 4.772829 4.300048 4.954625 2.466159 0.000000 41 H 8.238237 8.841646 10.128247 7.385075 5.486570 42 H 11.133696 12.304236 13.976705 11.615861 9.532069 43 H 9.779611 11.251147 13.219156 11.604384 9.291943 44 H 6.019548 7.153024 9.126046 8.396948 6.190691 45 H 4.848920 5.596146 7.427686 6.778976 4.697908 46 H 5.840232 6.908363 8.481649 6.402454 4.076739 47 H 5.394990 6.981534 8.874941 7.552302 5.175228 48 H 6.723979 8.136398 9.945433 8.110398 5.733225 41 42 43 44 45 41 H 0.000000 42 H 4.286994 0.000000 43 H 4.950259 2.520327 0.000000 44 H 4.509098 6.055297 4.600133 0.000000 45 H 4.569564 7.229409 6.128707 1.765790 0.000000 46 H 3.558902 6.389034 6.038705 4.795722 4.457511 47 H 4.947611 6.872840 5.957671 4.890153 4.837335 48 H 3.616767 5.131998 4.508315 4.416174 4.754086 46 47 48 46 H 0.000000 47 H 1.770666 0.000000 48 H 1.772275 1.767193 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): 0.2257307 0.0706119 0.0648973 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 3100.8763146405 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.007225 0.000990 -0.000575 Rot= 1.000000 -0.000017 -0.000092 0.000170 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1044. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1618 1471. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1044. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1361 743. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82385280 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112051 -0.000102661 0.000001577 2 9 0.000015079 -0.000004257 -0.000011166 3 9 0.000017005 -0.000007928 0.000007711 4 8 0.000041541 -0.000073501 0.000092859 5 7 0.000161662 0.000124403 -0.000007046 6 7 -0.000003873 -0.000076007 0.000094356 7 7 0.000018493 0.000122000 -0.000105192 8 7 0.000000308 -0.000026133 -0.000047122 9 7 0.000049665 -0.000085925 0.000181730 10 6 -0.000165226 -0.000110586 -0.000006210 11 6 0.000073655 0.000024506 -0.000043983 12 6 -0.000071102 -0.000023503 0.000030110 13 6 0.000075013 0.000031842 -0.000059542 14 6 -0.000224348 -0.000005885 -0.000024412 15 6 0.000055966 -0.000002613 -0.000012210 16 6 0.000161088 0.000089692 0.000027239 17 6 0.000034288 0.000124537 -0.000021167 18 6 -0.000025471 -0.000056839 -0.000025208 19 6 -0.000029803 0.000129654 -0.000323739 20 6 -0.000050040 0.000008645 -0.000016481 21 6 -0.000046281 0.000019465 0.000055911 22 6 -0.000020066 -0.000002723 0.000094857 23 6 -0.000059244 -0.000018735 0.000098262 24 6 0.000123279 -0.000061358 -0.000040551 25 6 0.000067998 -0.000000664 -0.000011267 26 6 -0.000066757 0.000060192 0.000006537 27 6 -0.000047804 0.000055595 -0.000001256 28 6 0.000086628 -0.000026911 -0.000010842 29 6 -0.000115153 0.000019804 0.000053881 30 6 0.000021327 0.000005630 -0.000054035 31 6 0.000045414 -0.000033896 0.000051731 32 1 -0.000020348 -0.000007882 -0.000012739 33 1 -0.000018417 -0.000014617 0.000045580 34 1 0.000031096 -0.000009363 0.000019873 35 1 0.000003039 -0.000057753 0.000037032 36 1 0.000006727 0.000030767 0.000002430 37 1 0.000015066 -0.000034122 -0.000002663 38 1 -0.000022184 0.000009427 -0.000018535 39 1 -0.000015616 0.000005853 -0.000017778 40 1 0.000005753 -0.000008417 0.000016878 41 1 0.000011886 -0.000019479 -0.000022737 42 1 -0.000004924 0.000010021 -0.000016793 43 1 0.000020796 -0.000000640 -0.000007188 44 1 0.000025493 -0.000030611 0.000032999 45 1 -0.000017704 0.000014234 -0.000043427 46 1 -0.000020558 -0.000021352 -0.000009715 47 1 0.000003946 0.000027838 0.000002239 48 1 -0.000015244 0.000010254 0.000019214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323739 RMS 0.000064179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215693 RMS 0.000038083 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.14D-06 DEPred=-3.03D-06 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 6.4293D-01 5.8380D-02 Trust test= 7.07D-01 RLast= 1.95D-02 DXMaxT set to 3.82D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00232 0.00278 0.00666 0.00813 Eigenvalues --- 0.00946 0.01049 0.01255 0.01537 0.01572 Eigenvalues --- 0.01705 0.01761 0.01843 0.01925 0.02049 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02162 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02235 0.02254 0.02268 Eigenvalues --- 0.02284 0.02331 0.02410 0.02480 0.02526 Eigenvalues --- 0.02710 0.03654 0.04302 0.04430 0.05028 Eigenvalues --- 0.05383 0.05470 0.05554 0.05628 0.05954 Eigenvalues --- 0.06874 0.07933 0.08435 0.09698 0.12844 Eigenvalues --- 0.15627 0.15908 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16042 0.16172 0.16317 0.17867 Eigenvalues --- 0.18215 0.19357 0.20790 0.22034 0.22174 Eigenvalues --- 0.22455 0.22918 0.23231 0.23601 0.23771 Eigenvalues --- 0.24162 0.24284 0.24662 0.24970 0.24999 Eigenvalues --- 0.25005 0.25015 0.25460 0.25548 0.25770 Eigenvalues --- 0.26519 0.26909 0.28333 0.28850 0.29321 Eigenvalues --- 0.29821 0.32239 0.33995 0.34575 0.34728 Eigenvalues --- 0.34758 0.34833 0.34991 0.35145 0.35467 Eigenvalues --- 0.35615 0.35645 0.35671 0.35700 0.35751 Eigenvalues --- 0.35813 0.35949 0.36127 0.36238 0.36697 Eigenvalues --- 0.37425 0.37856 0.41234 0.41560 0.42162 Eigenvalues --- 0.42364 0.42766 0.43750 0.45183 0.46010 Eigenvalues --- 0.46217 0.46412 0.46626 0.46834 0.47031 Eigenvalues --- 0.47976 0.48151 0.48468 0.49257 0.50617 Eigenvalues --- 0.51363 0.52008 0.53491 0.53906 0.59021 Eigenvalues --- 0.64190 0.64931 1.31683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.31384080D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98786 0.18614 0.17859 -0.14311 -0.14268 RFO-DIIS coefs: -0.01704 -0.00944 -0.00952 -0.03080 Iteration 1 RMS(Cart)= 0.00322885 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30600 0.00005 -0.00043 0.00025 -0.00018 3.30582 R2 3.25990 -0.00004 0.00001 -0.00008 -0.00007 3.25982 R3 2.58467 -0.00002 0.00003 -0.00001 0.00002 2.58469 R4 2.57107 0.00001 0.00019 -0.00016 0.00003 2.57110 R5 2.67715 0.00013 -0.00000 0.00008 0.00008 2.67723 R6 1.84399 0.00002 0.00003 -0.00006 -0.00003 1.84396 R7 2.57089 -0.00007 0.00004 -0.00011 -0.00007 2.57082 R8 2.54934 0.00003 -0.00011 0.00015 0.00004 2.54938 R9 2.75135 0.00007 -0.00011 0.00015 0.00005 2.75140 R10 2.49766 -0.00005 0.00008 -0.00007 0.00001 2.49767 R11 2.57350 0.00010 -0.00012 0.00015 0.00003 2.57353 R12 2.50164 -0.00006 0.00011 -0.00015 -0.00004 2.50161 R13 2.46223 -0.00001 0.00011 -0.00003 0.00009 2.46232 R14 2.61587 0.00001 -0.00004 0.00004 -0.00000 2.61586 R15 2.18561 0.00018 -0.00007 0.00010 0.00004 2.18565 R16 2.04004 -0.00003 0.00004 -0.00006 -0.00002 2.04002 R17 2.03835 -0.00003 0.00006 -0.00008 -0.00002 2.03832 R18 2.95221 0.00001 -0.00018 0.00019 0.00001 2.95223 R19 2.05837 -0.00005 0.00007 -0.00012 -0.00006 2.05832 R20 2.05693 -0.00004 0.00011 -0.00014 -0.00002 2.05691 R21 2.97689 0.00010 -0.00036 0.00050 0.00014 2.97703 R22 2.89687 0.00002 -0.00002 0.00015 0.00013 2.89701 R23 2.91477 -0.00001 0.00002 -0.00004 -0.00002 2.91475 R24 2.85494 -0.00005 -0.00006 -0.00002 -0.00008 2.85486 R25 2.06152 -0.00004 0.00009 -0.00016 -0.00007 2.06144 R26 2.06150 -0.00000 0.00001 -0.00002 -0.00000 2.06149 R27 2.06315 -0.00002 0.00003 -0.00007 -0.00004 2.06311 R28 2.06184 -0.00002 0.00000 -0.00000 -0.00000 2.06184 R29 2.59079 0.00001 0.00007 -0.00001 0.00006 2.59085 R30 2.03729 -0.00001 -0.00001 -0.00000 -0.00001 2.03727 R31 2.78412 0.00004 -0.00002 0.00008 0.00005 2.78418 R32 2.70006 -0.00009 0.00011 -0.00021 -0.00010 2.69996 R33 2.65455 0.00007 -0.00006 0.00017 0.00011 2.65466 R34 2.65286 0.00010 -0.00012 0.00023 0.00012 2.65297 R35 2.61896 0.00001 -0.00003 -0.00004 -0.00007 2.61889 R36 2.04617 -0.00003 0.00001 -0.00006 -0.00005 2.04612 R37 2.65290 0.00007 -0.00007 0.00018 0.00011 2.65301 R38 2.04600 -0.00001 0.00001 -0.00001 0.00000 2.04600 R39 2.65033 0.00004 -0.00009 0.00011 0.00002 2.65035 R40 2.62171 0.00000 0.00003 -0.00005 -0.00002 2.62169 R41 2.04622 -0.00001 0.00001 0.00001 0.00001 2.04624 R42 2.04402 -0.00002 0.00000 -0.00004 -0.00004 2.04398 R43 2.64321 0.00001 -0.00002 0.00001 -0.00001 2.64320 R44 2.63843 -0.00005 0.00005 -0.00004 0.00001 2.63844 R45 2.61588 -0.00000 -0.00001 0.00004 0.00003 2.61590 R46 2.04137 0.00001 -0.00003 0.00003 -0.00000 2.04137 R47 2.61558 0.00005 -0.00012 0.00013 0.00001 2.61559 R48 2.63122 -0.00007 0.00012 -0.00016 -0.00003 2.63118 R49 2.04490 0.00002 -0.00004 0.00005 0.00001 2.04492 R50 2.61616 0.00003 -0.00006 0.00004 -0.00002 2.61615 R51 2.04563 -0.00001 0.00002 -0.00003 -0.00001 2.04562 A1 1.55958 -0.00004 0.00007 -0.00007 -0.00000 1.55958 A2 1.87390 0.00006 -0.00001 0.00020 0.00019 1.87409 A3 1.90589 0.00009 -0.00011 0.00021 0.00010 1.90599 A4 2.11562 -0.00009 0.00059 -0.00040 0.00019 2.11582 A5 2.26165 -0.00000 -0.00048 0.00019 -0.00030 2.26135 A6 1.79526 -0.00012 0.00023 -0.00037 -0.00014 1.79512 A7 1.79338 -0.00011 0.00021 -0.00030 -0.00009 1.79329 A8 1.96700 -0.00003 0.00000 -0.00010 -0.00010 1.96690 A9 2.00220 0.00013 -0.00029 0.00043 0.00014 2.00233 A10 2.12593 -0.00007 0.00012 -0.00024 -0.00012 2.12580 A11 2.15504 -0.00006 0.00017 -0.00019 -0.00002 2.15502 A12 1.92804 0.00001 -0.00004 0.00003 -0.00001 1.92803 A13 2.15083 -0.00004 0.00017 -0.00021 -0.00004 2.15079 A14 2.20427 0.00003 -0.00012 0.00017 0.00005 2.20432 A15 1.98740 -0.00004 0.00006 0.00003 0.00009 1.98750 A16 1.89238 0.00001 -0.00051 0.00035 -0.00016 1.89222 A17 1.85393 0.00002 0.00034 0.00000 0.00034 1.85428 A18 1.92777 0.00002 -0.00014 0.00008 -0.00006 1.92770 A19 1.90772 0.00000 0.00013 -0.00020 -0.00007 1.90765 A20 1.89118 -0.00002 0.00014 -0.00029 -0.00014 1.89103 A21 1.91455 -0.00000 -0.00007 0.00003 -0.00004 1.91451 A22 1.92489 -0.00003 0.00004 -0.00016 -0.00011 1.92477 A23 1.86630 0.00004 0.00007 0.00014 0.00021 1.86651 A24 1.90038 0.00002 -0.00006 0.00006 -0.00000 1.90038 A25 1.92536 -0.00005 0.00008 -0.00016 -0.00008 1.92528 A26 1.93233 0.00002 -0.00006 0.00009 0.00003 1.93236 A27 1.96006 0.00001 0.00010 -0.00016 -0.00006 1.96000 A28 1.93553 -0.00008 0.00002 -0.00031 -0.00029 1.93524 A29 1.87811 0.00005 -0.00026 0.00058 0.00033 1.87844 A30 1.91305 0.00005 -0.00025 0.00032 0.00007 1.91312 A31 1.89261 -0.00003 0.00010 -0.00014 -0.00004 1.89257 A32 1.88204 0.00000 0.00030 -0.00029 0.00001 1.88204 A33 1.93504 0.00005 -0.00013 0.00026 0.00013 1.93517 A34 1.91886 -0.00004 0.00009 -0.00023 -0.00014 1.91872 A35 1.93338 -0.00002 0.00009 -0.00009 -0.00001 1.93338 A36 1.89254 -0.00001 -0.00004 0.00002 -0.00002 1.89252 A37 1.89594 0.00000 -0.00008 0.00012 0.00004 1.89598 A38 1.88687 0.00001 0.00008 -0.00009 -0.00000 1.88687 A39 1.97952 0.00004 0.00004 0.00006 0.00009 1.97961 A40 2.13676 -0.00005 0.00053 -0.00027 0.00026 2.13702 A41 2.16668 0.00001 -0.00057 0.00021 -0.00036 2.16632 A42 1.93068 0.00005 -0.00004 0.00006 0.00002 1.93070 A43 2.10126 -0.00003 -0.00014 -0.00003 -0.00017 2.10109 A44 2.25106 -0.00002 0.00018 -0.00004 0.00014 2.25120 A45 1.98792 -0.00001 -0.00007 0.00007 -0.00000 1.98792 A46 2.08997 0.00002 -0.00003 0.00001 -0.00001 2.08995 A47 2.20518 -0.00001 0.00010 -0.00007 0.00002 2.20520 A48 2.11513 -0.00001 0.00006 -0.00004 0.00002 2.11515 A49 2.09787 0.00001 0.00005 -0.00003 0.00002 2.09788 A50 2.07019 -0.00000 -0.00011 0.00007 -0.00004 2.07015 A51 2.11112 -0.00001 0.00006 -0.00004 0.00002 2.11114 A52 2.09924 0.00002 0.00002 0.00012 0.00014 2.09938 A53 2.07272 -0.00001 -0.00008 -0.00008 -0.00016 2.07256 A54 2.09233 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-0.00012 0.00014 3.09366 D43 -1.04258 -0.00001 0.00002 -0.00005 -0.00003 -1.04261 D44 1.01196 -0.00002 0.00024 -0.00023 0.00001 1.01196 D45 0.97396 0.00001 0.00024 -0.00001 0.00022 0.97418 D46 3.12104 0.00003 -0.00000 0.00005 0.00005 3.12109 D47 -1.10761 0.00001 0.00022 -0.00012 0.00009 -1.10752 D48 -0.01493 0.00000 -0.00002 0.00017 0.00015 -0.01478 D49 3.13652 0.00001 0.00003 0.00000 0.00004 3.13656 D50 2.06607 -0.00000 -0.00001 0.00019 0.00018 2.06625 D51 -1.06566 0.00000 0.00004 0.00003 0.00006 -1.06560 D52 -2.11234 -0.00000 -0.00008 0.00022 0.00014 -2.11220 D53 1.03911 0.00000 -0.00003 0.00006 0.00003 1.03914 D54 1.03243 -0.00003 -0.00049 0.00071 0.00022 1.03266 D55 3.12492 -0.00002 -0.00057 0.00076 0.00019 3.12510 D56 -1.07388 -0.00005 -0.00036 0.00045 0.00009 -1.07379 D57 -1.12724 0.00003 -0.00040 0.00099 0.00059 -1.12664 D58 0.96525 0.00004 -0.00048 0.00104 0.00056 0.96580 D59 3.04964 0.00001 -0.00027 0.00073 0.00046 3.05010 D60 3.10550 0.00002 -0.00068 0.00125 0.00057 3.10607 D61 -1.08520 0.00002 -0.00076 0.00129 0.00053 -1.08467 D62 0.99919 -0.00000 -0.00055 0.00098 0.00044 0.99962 D63 2.32386 0.00003 -0.00305 0.00140 -0.00165 2.32221 D64 -0.84203 0.00000 -0.00315 0.00108 -0.00207 -0.84409 D65 -1.78533 0.00002 -0.00309 0.00121 -0.00188 -1.78721 D66 1.33196 -0.00000 -0.00319 0.00089 -0.00230 1.32967 D67 0.27172 0.00001 -0.00294 0.00105 -0.00189 0.26984 D68 -2.89417 -0.00001 -0.00303 0.00073 -0.00230 -2.89647 D69 -0.01271 0.00006 0.00043 0.00091 0.00134 -0.01137 D70 -3.13747 0.00004 0.00027 0.00060 0.00087 -3.13659 D71 3.10786 0.00002 0.00038 0.00041 0.00079 3.10865 D72 -0.01690 0.00000 0.00022 0.00010 0.00032 -0.01657 D73 2.87987 0.00002 0.00328 0.00171 0.00499 2.88486 D74 -0.26489 0.00003 0.00329 0.00166 0.00495 -0.25993 D75 -0.27944 0.00004 0.00345 0.00204 0.00548 -0.27396 D76 2.85898 0.00005 0.00346 0.00198 0.00544 2.86443 D77 3.12866 0.00000 0.00018 -0.00001 0.00016 3.12882 D78 -0.02882 0.00001 0.00021 0.00037 0.00058 -0.02824 D79 -0.00982 0.00000 0.00016 0.00004 0.00020 -0.00961 D80 3.11589 0.00001 0.00020 0.00042 0.00062 3.11651 D81 -3.13063 -0.00000 -0.00015 -0.00002 -0.00017 -3.13080 D82 0.00327 -0.00000 -0.00009 -0.00004 -0.00013 0.00314 D83 0.00787 -0.00000 -0.00013 -0.00007 -0.00021 0.00767 D84 -3.14141 -0.00000 -0.00008 -0.00009 -0.00017 -3.14158 D85 0.00534 0.00000 -0.00009 0.00005 -0.00003 0.00531 D86 3.13837 0.00000 -0.00003 0.00013 0.00011 3.13848 D87 -3.12060 -0.00001 -0.00012 -0.00032 -0.00044 -3.12105 D88 0.01242 -0.00001 -0.00006 -0.00024 -0.00030 0.01212 D89 3.14045 -0.00001 0.00002 -0.00011 -0.00008 3.14036 D90 0.00123 -0.00000 -0.00001 -0.00012 -0.00013 0.00110 D91 0.00740 -0.00001 -0.00004 -0.00019 -0.00023 0.00717 D92 -3.13181 -0.00000 -0.00008 -0.00020 -0.00027 -3.13209 D93 3.14083 0.00000 0.00000 0.00008 0.00008 3.14091 D94 0.00171 0.00000 -0.00006 0.00011 0.00005 0.00177 D95 -0.00315 0.00000 0.00004 0.00009 0.00013 -0.00302 D96 3.14093 0.00000 -0.00002 0.00012 0.00010 3.14103 D97 -0.00149 -0.00000 0.00004 0.00001 0.00004 -0.00145 D98 -3.13538 -0.00000 -0.00002 0.00003 0.00000 -3.13538 D99 3.13762 0.00000 0.00010 -0.00002 0.00007 3.13769 D100 0.00373 -0.00000 0.00004 -0.00000 0.00003 0.00376 D101 -3.13325 0.00000 -0.00007 -0.00007 -0.00014 -3.13339 D102 0.00938 0.00001 -0.00015 0.00014 -0.00000 0.00938 D103 -0.00088 -0.00000 -0.00012 0.00009 -0.00003 -0.00091 D104 -3.14144 0.00000 -0.00020 0.00030 0.00010 -3.14133 D105 -0.00681 -0.00000 -0.00011 0.00037 0.00026 -0.00656 D106 3.13420 0.00000 0.00013 0.00002 0.00015 3.13435 D107 -3.13890 0.00000 -0.00006 0.00021 0.00015 -3.13875 D108 0.00211 0.00000 0.00018 -0.00014 0.00004 0.00215 D109 3.14103 0.00000 0.00002 0.00000 0.00002 3.14105 D110 -0.00056 -0.00000 0.00005 -0.00008 -0.00003 -0.00059 D111 -0.00161 -0.00001 0.00009 -0.00021 -0.00012 -0.00173 D112 3.13999 -0.00001 0.00012 -0.00029 -0.00017 3.13982 D113 -3.14074 0.00000 0.00001 0.00003 0.00004 -3.14069 D114 0.00071 -0.00000 0.00008 -0.00011 -0.00003 0.00068 D115 0.00085 0.00001 -0.00002 0.00011 0.00009 0.00095 D116 -3.14089 0.00000 0.00005 -0.00003 0.00002 -3.14087 D117 0.00032 -0.00001 0.00006 -0.00015 -0.00008 0.00024 D118 -3.14066 -0.00001 0.00012 -0.00021 -0.00009 -3.14075 D119 -3.14112 0.00000 -0.00001 -0.00001 -0.00001 -3.14113 D120 0.00108 -0.00000 0.00004 -0.00007 -0.00002 0.00106 D121 3.13916 0.00000 0.00008 -0.00017 -0.00009 3.13908 D122 -0.00186 -0.00000 -0.00015 0.00017 0.00002 -0.00184 D123 -0.00303 0.00000 0.00003 -0.00011 -0.00008 -0.00311 D124 3.13913 0.00000 -0.00020 0.00023 0.00003 3.13916 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.016300 0.001800 NO RMS Displacement 0.003229 0.001200 NO Predicted change in Energy=-1.357874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937227 8.060213 6.753010 2 9 0 -1.997617 10.801505 2.727865 3 9 0 2.425272 9.292052 -0.057759 4 8 0 1.113935 8.456105 4.487355 5 7 0 1.102723 11.295347 5.064082 6 7 0 2.106820 11.112441 5.963565 7 7 0 2.623315 12.790374 4.540509 8 7 0 -0.479961 7.370500 6.515356 9 7 0 3.723482 4.038182 11.961014 10 6 0 2.991337 12.027515 5.606930 11 6 0 1.432947 12.302107 4.228983 12 6 0 -0.101402 10.477645 5.100341 13 6 0 -0.038944 9.218860 4.177201 14 6 0 -1.339429 8.358112 4.400066 15 6 0 -1.391422 7.125700 3.474046 16 6 0 -1.451985 7.915502 5.840110 17 6 0 -2.153273 7.333043 8.106654 18 6 0 -0.848418 7.037256 7.807388 19 6 0 2.955020 4.547617 11.262689 20 6 0 0.132239 6.405375 8.707233 21 6 0 -0.092982 6.331430 10.091875 22 6 0 0.825708 5.722636 10.932098 23 6 0 2.004031 5.174984 10.400495 24 6 0 2.244476 5.248976 9.020738 25 6 0 1.316795 5.858718 8.188671 26 6 0 0.086650 9.641455 2.708930 27 6 0 1.209898 9.273176 1.961200 28 6 0 1.318647 9.667889 0.638854 29 6 0 0.354841 10.425289 -0.003938 30 6 0 -0.769346 10.800433 0.726911 31 6 0 -0.877297 10.406760 2.049765 32 1 0 3.924912 12.152340 6.134417 33 1 0 0.790514 12.644832 3.433200 34 1 0 0.937111 7.988220 5.325189 35 1 0 -2.198034 8.993202 4.177684 36 1 0 -2.697049 7.153691 9.020106 37 1 0 -0.986374 6.764741 10.523690 38 1 0 0.640660 5.675307 11.997812 39 1 0 3.152497 4.828101 8.607379 40 1 0 1.504366 5.907998 7.124569 41 1 0 1.988312 8.680532 2.419210 42 1 0 0.477527 10.712860 -1.039911 43 1 0 -1.558567 11.392100 0.280978 44 1 0 -0.951071 11.104270 4.832403 45 1 0 -0.222584 10.159856 6.134310 46 1 0 -0.528401 6.479059 3.638664 47 1 0 -2.297325 6.549403 3.671885 48 1 0 -1.404683 7.429301 2.426140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959772 0.000000 3 F 8.755593 5.440597 0.000000 4 O 4.658523 4.275331 4.803798 0.000000 5 N 5.444242 3.913297 5.656464 2.897246 0.000000 6 N 5.948254 5.235727 6.298537 3.197051 1.360417 7 N 7.628186 5.347363 5.781137 4.589874 2.195777 8 N 2.563268 5.331057 7.438991 2.798541 4.473870 9 N 9.362963 12.795489 13.181025 9.065504 10.349034 10 C 7.225016 5.889123 6.316002 4.187249 2.097049 11 C 6.592632 4.034096 5.331163 3.867849 1.349075 12 C 4.076419 3.054367 5.864785 2.437092 1.455977 13 C 4.046888 2.905467 4.900266 1.416729 2.530170 14 C 2.859729 3.033089 5.909096 2.456872 3.877160 15 C 3.743586 3.799447 5.633284 3.012240 5.112234 16 C 1.749363 4.279345 7.191166 2.950618 4.307215 17 C 1.725025 6.402017 9.563390 5.003523 5.963104 18 C 2.553679 6.425868 8.812587 4.109329 5.428077 19 C 8.209392 11.682591 12.285880 8.035610 9.348026 20 C 3.997386 7.721081 9.508733 4.793391 6.174643 21 C 4.714492 8.822576 10.868393 6.114045 7.165814 22 C 6.090051 10.053631 11.665174 7.006400 8.097250 23 C 6.785627 10.321830 11.247346 6.820796 8.169976 24 C 6.316303 9.403519 9.939731 5.667042 7.315554 25 C 5.000440 8.076934 9.001117 4.526291 6.274218 26 C 5.291384 2.385422 3.639479 2.371322 3.051967 27 C 6.452238 3.634792 2.356626 2.656741 3.705204 28 C 7.621023 4.080031 1.360567 4.039961 4.719946 29 C 7.879571 3.624685 2.360891 4.962421 5.196263 30 C 6.965801 2.347864 3.618910 4.814931 4.749803 31 C 5.645361 1.367757 4.073229 3.702959 3.714320 32 H 8.013558 6.964603 6.983782 4.927125 3.137643 33 H 6.777605 3.415995 5.108851 4.331429 2.139710 34 H 4.129691 4.824240 5.735045 0.975782 3.321550 35 H 2.837108 2.326392 6.277201 3.369497 4.120749 36 H 2.453404 7.306713 10.640414 6.063474 6.873261 37 H 4.438705 8.837022 11.401478 6.611305 7.395813 38 H 6.782109 10.916516 12.712297 8.022705 8.937280 39 H 7.139325 9.837373 9.774474 5.856001 7.653875 40 H 4.949529 7.452604 7.992855 3.687843 5.781908 41 H 6.589959 4.525640 2.588487 2.256574 3.823202 42 H 8.912166 4.508917 2.603273 6.004051 6.163513 43 H 7.408736 2.555156 4.516184 5.784111 5.474478 44 H 4.110941 2.369811 6.212689 3.375809 2.075633 45 H 3.487202 3.894396 6.790136 2.720573 2.047234 46 H 4.242835 4.655286 5.504603 2.706706 5.281005 47 H 3.490753 4.365933 6.613266 3.992142 6.001877 48 H 4.633416 3.437204 4.930330 3.412678 5.309627 6 7 8 9 10 6 N 0.000000 7 N 2.259937 0.000000 8 N 4.582361 6.550220 0.000000 9 N 9.414252 11.527148 7.643851 0.000000 10 C 1.321711 1.361855 5.879025 10.234250 0.000000 11 C 2.208661 1.323794 5.762592 11.546572 2.098266 12 C 2.454459 3.617487 3.435102 10.157030 3.496250 13 C 3.373581 4.469377 3.012956 10.078840 4.372101 14 C 4.680543 5.947101 2.487673 10.072875 5.803152 15 C 5.859138 7.024528 3.184377 10.379000 6.912710 16 C 4.785473 6.485477 1.303002 8.904186 6.058558 17 C 6.084823 8.081810 2.309460 7.761988 7.399575 18 C 5.360993 7.471533 1.384254 6.866537 6.669964 19 C 8.479214 10.641465 6.504224 1.156596 9.377516 20 C 5.795098 8.020927 2.471959 5.393303 7.028142 21 C 6.688807 8.939457 3.744450 4.828878 7.878651 22 C 7.441610 9.697253 4.891608 3.506159 8.532224 23 C 7.412848 9.628973 5.107329 2.585353 8.420821 24 C 6.614036 8.780014 4.266187 3.506951 7.626301 25 C 5.759934 7.941280 2.883365 4.830846 6.893731 26 C 4.103357 4.439037 4.468464 11.411586 4.746461 27 C 4.495140 4.584895 5.216909 11.563717 4.904207 28 C 5.573194 5.164784 6.560965 12.871214 5.748696 29 C 6.257211 5.602820 7.247746 13.975083 6.403130 30 C 5.982660 5.478462 6.734559 13.860686 6.281962 31 C 4.971998 4.913218 5.414633 12.647482 5.499690 32 H 2.101438 2.154480 6.512604 9.991465 1.079531 33 H 3.237844 2.146270 6.239581 12.465968 3.154331 34 H 3.396542 5.149728 1.950940 8.209801 4.540388 35 H 5.119796 6.147810 3.324101 10.963430 6.178946 36 H 6.934789 8.952389 3.352053 7.718715 8.231748 37 H 7.018909 9.226948 4.085357 5.628745 8.227607 38 H 8.253738 10.496022 5.846947 3.490749 9.312336 39 H 6.897544 8.956409 4.902560 3.492401 7.801296 40 H 5.366294 7.436163 2.539214 5.640202 6.477870 41 H 4.300078 4.668398 4.958525 10.752128 4.729683 42 H 7.201593 6.329421 8.316864 14.970358 7.226898 43 H 6.767944 6.130817 7.496942 14.778478 7.033573 44 H 3.260412 3.962875 4.122538 11.072405 4.122481 45 H 2.522438 4.190343 2.827004 9.327208 3.754407 46 H 5.815306 7.111915 3.012038 9.659084 6.859153 47 H 6.743115 7.994807 3.473088 10.548271 7.856466 48 H 6.197544 7.031105 4.192882 11.345113 7.112383 11 12 13 14 15 11 C 0.000000 12 C 2.538140 0.000000 13 C 3.416951 1.562251 0.000000 14 C 4.823943 2.552550 1.575378 0.000000 15 C 5.944929 3.942654 2.589390 1.542419 0.000000 16 C 5.491891 2.989299 2.541789 1.510729 2.495138 17 C 7.251821 4.810054 4.844305 3.930891 4.699411 18 C 6.762268 4.440992 4.311949 3.687221 4.368126 19 C 10.579312 9.081932 8.999360 8.947501 9.284451 20 C 7.517847 5.444965 5.335372 4.952846 5.497878 21 C 8.505936 6.488959 6.582062 6.169098 6.790616 22 C 9.412222 7.581492 7.655053 7.368921 7.906124 23 C 9.445083 7.787342 7.697797 7.570746 7.956764 24 C 8.565404 6.943460 6.665871 6.622818 6.892578 25 C 7.563721 5.734418 5.405596 5.258900 5.582774 26 C 3.346961 2.540359 1.533030 2.557462 3.016476 27 C 3.790384 3.608941 2.544252 3.644788 3.696921 28 C 4.454346 4.751538 3.816357 4.788277 4.673918 29 C 4.754195 5.124896 4.369492 5.151604 5.102264 30 C 4.401093 4.435902 3.865147 4.447695 4.630054 31 C 3.698453 3.148499 2.576805 3.151894 3.613621 32 H 3.140542 4.481643 5.305484 6.716951 7.785120 33 H 1.078634 2.876034 3.602613 4.883385 5.934925 34 H 4.478521 2.706715 1.945517 2.485017 3.097215 35 H 4.912790 2.729602 2.170850 1.090869 2.152509 36 H 8.155852 5.757657 5.897811 4.963722 5.697739 37 H 8.725759 6.631859 6.870098 6.337370 7.070491 38 H 10.241919 8.437311 8.612815 8.297225 8.881868 39 H 8.831080 7.403008 7.006464 7.095059 7.230302 40 H 7.019555 5.249540 4.693676 4.638228 4.816089 41 H 4.086503 3.845124 2.736804 3.886078 3.866883 42 H 5.585676 6.171968 5.451334 6.199961 6.061065 43 H 5.036270 5.117208 4.713044 5.120545 5.331584 44 H 2.735410 1.089214 2.194547 2.806977 4.227063 45 H 3.310634 1.088470 2.179329 2.738837 4.201106 46 H 6.172783 4.278728 2.834802 2.183654 1.090894 47 H 6.878873 4.721615 3.532935 2.172382 1.091750 48 H 5.920019 4.259377 2.852013 2.182506 1.091080 16 17 18 19 20 16 C 0.000000 17 C 2.443007 0.000000 18 C 2.237362 1.371020 0.000000 19 C 7.756849 6.619201 5.709952 0.000000 20 C 3.607027 2.538666 1.473324 4.236710 0.000000 21 C 4.736420 3.031358 2.507540 3.720633 1.404786 22 C 5.993737 4.410314 3.780838 2.454370 2.428385 23 C 6.344415 5.215564 4.281207 1.428757 2.807954 24 C 5.557929 4.951675 3.773083 2.454205 2.428392 25 C 4.172797 3.771171 2.494489 3.721876 1.403893 26 C 3.892378 6.283427 5.800904 10.360576 6.815713 27 C 4.896411 7.269226 6.588924 10.577999 7.409089 28 C 6.148197 8.560010 7.937523 11.906333 8.783525 29 C 6.611849 9.035172 8.599036 12.970923 9.596550 30 C 5.910468 8.270348 8.018785 12.805125 9.155050 31 C 4.572018 6.910988 6.671178 11.571265 7.832760 32 H 6.851892 8.003729 7.193580 9.223430 7.350603 33 H 5.760953 7.663039 7.298255 11.469563 8.196315 34 H 2.445038 4.209071 3.202149 7.152874 3.819874 35 H 2.117000 4.265552 4.338426 9.824179 5.713479 36 H 3.498988 1.078079 2.213974 6.615640 2.943253 37 H 4.845304 2.743481 2.733422 4.582177 2.163320 38 H 6.878585 5.069049 4.651012 2.677378 3.408724 39 H 6.196053 5.888689 4.639792 2.677376 3.408772 40 H 3.797357 4.046427 2.697603 4.591194 2.152892 41 H 4.911565 7.163482 6.307127 9.809314 6.939783 42 H 7.673521 10.099700 9.671758 13.982209 10.662105 43 H 6.557594 8.835770 8.724438 13.704649 9.936198 44 H 3.381513 5.136942 5.040008 9.979771 6.186072 45 H 2.575870 3.950769 3.597428 8.239822 4.565300 46 H 2.786170 4.830366 4.218087 8.601770 5.111973 47 H 2.698524 4.505776 4.409049 9.445348 5.592697 48 H 3.448742 5.730435 5.424109 10.266241 6.546960 21 22 23 24 25 21 C 0.000000 22 C 1.385855 0.000000 23 C 2.414556 1.403913 0.000000 24 C 2.789758 2.427046 1.402504 0.000000 25 C 2.415184 2.790355 2.414944 1.387340 0.000000 26 C 8.092986 9.139138 9.098676 7.986802 6.771257 27 C 8.744098 9.655617 9.415282 8.191557 7.102911 28 C 10.123451 11.034440 10.767803 9.520500 8.456330 29 C 10.903470 11.913586 11.770207 10.574011 9.428561 30 C 10.398654 11.509737 11.528900 10.425419 9.189689 31 C 9.049806 10.185140 10.266851 9.216434 7.948892 32 H 8.104810 8.600226 8.400756 7.668842 7.115610 33 H 9.218328 10.205464 10.286616 9.382605 8.303181 34 H 5.150469 6.048363 5.900114 4.782231 3.588657 35 H 6.818646 8.090842 8.423748 7.563749 6.186035 36 H 2.933593 4.255990 5.284025 5.295905 4.298742 37 H 1.082761 2.129887 3.388957 3.872312 3.402614 38 H 2.145070 1.082696 2.158825 3.408365 3.873030 39 H 3.872578 3.408586 2.157445 1.082822 2.146460 40 H 3.396427 3.871977 3.393916 2.139515 1.081630 41 H 8.289744 9.086807 8.717226 7.444553 6.457573 42 H 11.976606 12.975075 12.801609 11.584162 10.461061 43 H 11.136069 12.299347 12.399568 11.339511 10.070632 44 H 7.153906 8.326176 8.654058 7.876429 6.627485 45 H 5.507809 6.618656 6.928716 6.207624 5.008979 46 H 6.469568 7.456538 7.337315 6.178080 4.948952 47 H 6.791385 7.946545 8.103388 7.136477 5.825827 48 H 7.854258 8.957604 8.960559 7.845948 6.563530 26 27 28 29 30 26 C 0.000000 27 C 1.398719 0.000000 28 C 2.409093 1.384277 0.000000 29 C 2.836542 2.433157 1.384109 0.000000 30 C 2.450379 2.788080 2.376999 1.392361 0.000000 31 C 1.396203 2.376813 2.712705 2.395038 1.384404 32 H 5.724576 5.751228 6.570109 7.308044 7.287306 33 H 3.168637 3.702800 4.116975 4.114619 3.627529 34 H 3.209562 3.611364 4.992855 5.888798 5.653734 35 H 2.792356 4.074946 5.034438 5.104313 4.149104 36 H 7.332728 8.341739 9.627689 10.072277 9.262389 37 H 8.396270 9.188694 10.557054 11.226283 10.597679 38 H 10.115364 10.677185 12.059283 12.910694 12.461470 39 H 8.207284 8.228249 9.501786 10.644725 10.637264 40 H 5.953696 6.170213 7.499052 8.517215 8.368735 41 H 2.150263 1.080245 2.143127 3.403535 3.868143 42 H 3.918482 3.408185 2.148883 1.082123 2.164261 43 H 3.415618 3.870062 3.373328 2.162645 1.082495 44 H 2.779538 4.033174 4.980026 5.055355 4.120728 45 H 3.478160 4.500340 5.728653 6.171059 5.472591 46 H 3.353125 3.693597 4.751745 5.442555 5.216382 47 H 4.021369 4.758781 5.656808 5.963904 5.392481 48 H 2.682848 3.232968 3.952492 4.239948 3.828259 31 32 33 34 35 31 C 0.000000 32 H 6.541609 0.000000 33 H 3.115196 4.166963 0.000000 34 H 4.457557 5.188613 5.028435 0.000000 35 H 2.875853 7.162362 4.777036 3.486530 0.000000 36 H 7.904404 8.784308 8.574920 5.249378 5.204024 37 H 9.224077 8.509563 9.381250 5.676364 6.834176 38 H 11.120003 9.333685 11.043067 7.068334 8.956618 39 H 9.505944 7.768953 9.667077 5.066266 8.099287 40 H 7.187824 6.769878 7.714968 2.808357 5.648928 41 H 3.365719 5.441198 4.263633 3.166865 4.551427 42 H 3.387529 8.088730 4.882540 6.938976 6.110577 43 H 2.136266 8.056629 4.126018 6.577149 4.620384 44 H 2.869675 5.154503 2.713709 3.676662 2.537751 45 H 4.144046 4.601273 3.807555 2.591443 3.015273 46 H 4.251255 7.631965 6.308606 2.696231 3.065801 47 H 4.418931 8.727726 6.837103 3.907069 2.497568 48 H 3.047139 8.028886 5.747593 3.768405 2.478528 36 37 38 39 40 36 H 0.000000 37 H 2.310510 0.000000 38 H 4.710908 2.450947 0.000000 39 H 6.308399 4.955106 4.303733 0.000000 40 H 4.774590 4.300212 4.954657 2.466016 0.000000 41 H 8.237456 8.843168 10.129026 7.381733 5.482842 42 H 11.133264 12.306402 13.978047 11.612754 9.528895 43 H 9.779193 11.254022 13.221291 11.602119 9.289332 44 H 6.016010 7.157060 9.129641 8.395237 6.187443 45 H 4.846424 5.601503 7.432162 6.777526 4.694813 46 H 5.841069 6.906153 8.478684 6.400218 4.075511 47 H 5.397075 6.979413 8.872253 7.551327 5.175451 48 H 6.725069 8.135536 9.943683 8.108134 5.731681 41 42 43 44 45 41 H 0.000000 42 H 4.286998 0.000000 43 H 4.950251 2.520277 0.000000 44 H 4.509764 6.056250 4.600801 0.000000 45 H 4.569292 7.229483 6.129011 1.765665 0.000000 46 H 3.559128 6.389525 6.039310 4.795440 4.457583 47 H 4.947483 6.872787 5.957829 4.889378 4.837713 48 H 3.616358 5.132056 4.508789 4.416024 4.754347 46 47 48 46 H 0.000000 47 H 1.770634 0.000000 48 H 1.772299 1.767175 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): 0.2257478 0.0705863 0.0648977 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 3100.8454538998 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.004454 0.000136 0.000388 Rot= 1.000000 0.000011 -0.000040 0.000115 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1340. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3494 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1451 993. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82385402 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000088695 -0.000002024 0.000033709 2 9 0.000008821 -0.000010951 -0.000009910 3 9 0.000004749 -0.000002995 0.000012023 4 8 0.000039847 -0.000039080 -0.000003350 5 7 0.000069861 0.000118476 -0.000008836 6 7 0.000010772 -0.000036903 0.000056849 7 7 0.000020230 0.000090722 -0.000085920 8 7 -0.000059574 0.000015002 -0.000007441 9 7 0.000116594 -0.000029088 0.000085948 10 6 -0.000111899 -0.000100633 0.000029083 11 6 0.000072926 0.000000333 -0.000033156 12 6 -0.000060691 -0.000051100 0.000012536 13 6 0.000067434 0.000048143 -0.000057395 14 6 -0.000193619 -0.000024150 -0.000029088 15 6 0.000047394 0.000001224 -0.000012330 16 6 0.000189543 -0.000013730 -0.000015424 17 6 0.000011172 0.000031996 -0.000061003 18 6 0.000004996 -0.000019406 0.000028584 19 6 -0.000172136 0.000023007 -0.000122308 20 6 -0.000029049 0.000013402 -0.000015344 21 6 -0.000029268 -0.000000167 0.000014268 22 6 0.000017702 -0.000008912 0.000078661 23 6 0.000026171 0.000012593 0.000011843 24 6 0.000079333 -0.000036096 -0.000011169 25 6 0.000021026 0.000012474 -0.000006728 26 6 -0.000065962 0.000036788 0.000020384 27 6 -0.000042791 0.000046883 -0.000003820 28 6 0.000085331 -0.000032680 -0.000001993 29 6 -0.000091594 0.000019568 0.000037370 30 6 0.000023500 0.000000876 -0.000051647 31 6 0.000035585 -0.000030619 0.000078519 32 1 -0.000010089 -0.000000631 -0.000011984 33 1 -0.000023342 -0.000008611 0.000037891 34 1 0.000018402 0.000000932 0.000042748 35 1 0.000006416 -0.000021733 0.000022383 36 1 0.000009734 0.000016603 -0.000000645 37 1 0.000007694 -0.000028110 -0.000005753 38 1 -0.000006480 0.000005479 -0.000018563 39 1 -0.000016301 0.000008192 -0.000005667 40 1 -0.000001705 -0.000002871 0.000009071 41 1 0.000015795 -0.000018906 -0.000017230 42 1 -0.000004508 0.000008136 -0.000012752 43 1 0.000015630 0.000000082 -0.000004707 44 1 0.000016973 -0.000013856 0.000019752 45 1 0.000002936 0.000012295 -0.000027007 46 1 -0.000018991 -0.000014131 -0.000009140 47 1 -0.000006608 0.000013902 0.000000370 48 1 -0.000013265 0.000010274 0.000018319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193619 RMS 0.000047449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141977 RMS 0.000025542 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.22D-06 DEPred=-1.36D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 6.4293D-01 4.5531D-02 Trust test= 8.99D-01 RLast= 1.52D-02 DXMaxT set to 3.82D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00231 0.00288 0.00648 0.00827 Eigenvalues --- 0.00948 0.01043 0.01255 0.01548 0.01578 Eigenvalues --- 0.01757 0.01768 0.01920 0.02043 0.02057 Eigenvalues --- 0.02073 0.02118 0.02121 0.02146 0.02155 Eigenvalues --- 0.02158 0.02160 0.02188 0.02194 0.02200 Eigenvalues --- 0.02227 0.02231 0.02247 0.02259 0.02283 Eigenvalues --- 0.02290 0.02333 0.02453 0.02481 0.02518 Eigenvalues --- 0.02731 0.04252 0.04370 0.04891 0.05155 Eigenvalues --- 0.05392 0.05461 0.05590 0.05753 0.06002 Eigenvalues --- 0.06852 0.07963 0.08679 0.09707 0.12855 Eigenvalues --- 0.15672 0.15926 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16038 0.16126 0.16347 0.17617 Eigenvalues --- 0.18213 0.19283 0.20828 0.22041 0.22145 Eigenvalues --- 0.22458 0.22899 0.23153 0.23611 0.23870 Eigenvalues --- 0.24188 0.24366 0.24647 0.24986 0.25001 Eigenvalues --- 0.25001 0.25019 0.25313 0.25527 0.25769 Eigenvalues --- 0.26600 0.27022 0.28317 0.28822 0.29477 Eigenvalues --- 0.30072 0.32185 0.34083 0.34580 0.34740 Eigenvalues --- 0.34775 0.34808 0.35007 0.35081 0.35455 Eigenvalues --- 0.35605 0.35645 0.35675 0.35707 0.35755 Eigenvalues --- 0.35783 0.35939 0.36130 0.36236 0.36645 Eigenvalues --- 0.37527 0.38455 0.41042 0.41485 0.42165 Eigenvalues --- 0.42345 0.42849 0.43571 0.45195 0.45615 Eigenvalues --- 0.46314 0.46413 0.46478 0.46796 0.47142 Eigenvalues --- 0.47900 0.48188 0.48540 0.49240 0.50670 Eigenvalues --- 0.51348 0.51586 0.53305 0.54212 0.59063 Eigenvalues --- 0.64149 0.64561 1.30879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.08624524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64422 -0.24936 -0.13955 -0.17074 -0.02985 RFO-DIIS coefs: -0.10851 0.02012 0.01425 0.03470 -0.01528 Iteration 1 RMS(Cart)= 0.00587985 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30582 0.00006 -0.00031 0.00017 -0.00014 3.30567 R2 3.25982 -0.00003 -0.00009 -0.00002 -0.00011 3.25971 R3 2.58469 -0.00002 0.00005 -0.00002 0.00004 2.58472 R4 2.57110 -0.00000 -0.00003 -0.00003 -0.00005 2.57105 R5 2.67723 0.00008 -0.00009 0.00014 0.00005 2.67728 R6 1.84396 0.00003 -0.00015 0.00010 -0.00005 1.84391 R7 2.57082 -0.00003 0.00004 -0.00013 -0.00009 2.57073 R8 2.54938 0.00002 0.00001 0.00008 0.00009 2.54947 R9 2.75140 0.00006 -0.00003 0.00007 0.00004 2.75144 R10 2.49767 -0.00005 0.00007 -0.00008 -0.00001 2.49766 R11 2.57353 0.00008 -0.00004 0.00013 0.00009 2.57362 R12 2.50161 -0.00003 0.00007 -0.00014 -0.00006 2.50154 R13 2.46232 -0.00003 0.00012 -0.00003 0.00009 2.46241 R14 2.61586 0.00002 -0.00001 0.00002 0.00001 2.61587 R15 2.18565 0.00014 -0.00000 0.00008 0.00007 2.18573 R16 2.04002 -0.00002 0.00003 -0.00006 -0.00002 2.03999 R17 2.03832 -0.00002 0.00000 -0.00003 -0.00003 2.03830 R18 2.95223 0.00000 0.00006 -0.00004 0.00002 2.95224 R19 2.05832 -0.00003 -0.00007 -0.00001 -0.00008 2.05823 R20 2.05691 -0.00003 0.00001 -0.00005 -0.00004 2.05687 R21 2.97703 0.00010 -0.00010 0.00044 0.00034 2.97738 R22 2.89701 -0.00004 0.00031 -0.00023 0.00008 2.89709 R23 2.91475 -0.00001 -0.00004 0.00000 -0.00004 2.91471 R24 2.85486 -0.00001 -0.00010 0.00004 -0.00006 2.85480 R25 2.06144 -0.00002 -0.00007 -0.00003 -0.00010 2.06135 R26 2.06149 -0.00001 -0.00000 -0.00002 -0.00002 2.06147 R27 2.06311 -0.00000 -0.00006 0.00002 -0.00004 2.06307 R28 2.06184 -0.00001 0.00004 -0.00005 -0.00001 2.06183 R29 2.59085 -0.00000 0.00011 -0.00003 0.00008 2.59093 R30 2.03727 -0.00001 0.00000 -0.00003 -0.00003 2.03725 R31 2.78418 0.00003 0.00002 0.00008 0.00010 2.78428 R32 2.69996 -0.00006 -0.00009 -0.00006 -0.00016 2.69980 R33 2.65466 0.00004 0.00014 0.00002 0.00016 2.65482 R34 2.65297 0.00004 0.00014 0.00001 0.00015 2.65312 R35 2.61889 0.00003 -0.00016 0.00008 -0.00008 2.61881 R36 2.04612 -0.00002 -0.00005 -0.00003 -0.00008 2.04604 R37 2.65301 0.00002 0.00016 -0.00003 0.00013 2.65314 R38 2.04600 -0.00002 0.00003 -0.00005 -0.00002 2.04598 R39 2.65035 0.00002 0.00002 0.00000 0.00002 2.65037 R40 2.62169 0.00002 -0.00007 0.00008 0.00001 2.62170 R41 2.04624 -0.00002 0.00005 -0.00005 0.00000 2.04624 R42 2.04398 -0.00001 -0.00004 -0.00002 -0.00006 2.04393 R43 2.64320 0.00001 -0.00001 -0.00000 -0.00001 2.64319 R44 2.63844 -0.00007 0.00008 -0.00014 -0.00006 2.63838 R45 2.61590 -0.00001 0.00008 -0.00004 0.00004 2.61594 R46 2.04137 0.00002 -0.00003 0.00005 0.00002 2.04138 R47 2.61559 0.00005 -0.00002 0.00008 0.00006 2.61565 R48 2.63118 -0.00005 -0.00002 -0.00005 -0.00007 2.63111 R49 2.04492 0.00001 0.00001 0.00003 0.00003 2.04495 R50 2.61615 0.00004 -0.00006 0.00007 0.00000 2.61615 R51 2.04562 -0.00001 -0.00000 -0.00002 -0.00002 2.04560 A1 1.55958 -0.00003 0.00008 -0.00010 -0.00001 1.55956 A2 1.87409 0.00003 -0.00004 0.00032 0.00028 1.87437 A3 1.90599 0.00005 -0.00020 0.00029 0.00009 1.90608 A4 2.11582 -0.00008 0.00064 -0.00041 0.00023 2.11605 A5 2.26135 0.00003 -0.00045 0.00012 -0.00033 2.26102 A6 1.79512 -0.00007 0.00044 -0.00055 -0.00011 1.79501 A7 1.79329 -0.00008 0.00039 -0.00047 -0.00008 1.79321 A8 1.96690 0.00001 -0.00019 0.00014 -0.00005 1.96684 A9 2.00233 0.00008 -0.00052 0.00063 0.00011 2.00245 A10 2.12580 -0.00004 0.00019 -0.00029 -0.00010 2.12570 A11 2.15502 -0.00005 0.00033 -0.00034 -0.00001 2.15501 A12 1.92803 0.00001 -0.00010 0.00009 -0.00001 1.92802 A13 2.15079 -0.00004 -0.00003 -0.00014 -0.00017 2.15062 A14 2.20432 0.00003 0.00014 0.00005 0.00018 2.20451 A15 1.98750 -0.00002 0.00008 -0.00001 0.00008 1.98757 A16 1.89222 0.00001 -0.00029 0.00004 -0.00024 1.89198 A17 1.85428 0.00000 0.00066 -0.00017 0.00048 1.85476 A18 1.92770 0.00001 -0.00024 0.00011 -0.00013 1.92758 A19 1.90765 0.00001 0.00002 -0.00003 -0.00001 1.90764 A20 1.89103 -0.00001 -0.00021 0.00004 -0.00017 1.89086 A21 1.91451 -0.00000 0.00003 0.00002 0.00005 1.91455 A22 1.92477 0.00001 -0.00053 0.00051 -0.00002 1.92475 A23 1.86651 0.00001 0.00038 -0.00016 0.00022 1.86673 A24 1.90038 0.00000 0.00007 -0.00005 0.00003 1.90040 A25 1.92528 -0.00002 0.00005 -0.00028 -0.00023 1.92505 A26 1.93236 0.00000 0.00001 -0.00005 -0.00004 1.93232 A27 1.96000 0.00000 -0.00024 0.00014 -0.00010 1.95990 A28 1.93524 -0.00003 -0.00052 0.00024 -0.00028 1.93496 A29 1.87844 0.00002 0.00041 -0.00005 0.00036 1.87879 A30 1.91312 0.00003 0.00011 0.00008 0.00019 1.91331 A31 1.89257 -0.00002 0.00002 -0.00014 -0.00012 1.89246 A32 1.88204 -0.00000 0.00026 -0.00031 -0.00005 1.88200 A33 1.93517 0.00004 -0.00001 0.00026 0.00025 1.93541 A34 1.91872 -0.00002 -0.00011 -0.00010 -0.00021 1.91851 A35 1.93338 -0.00002 0.00008 -0.00015 -0.00008 1.93330 A36 1.89252 -0.00001 -0.00002 0.00000 -0.00002 1.89250 A37 1.89598 0.00000 0.00001 0.00008 0.00008 1.89607 A38 1.88687 0.00001 0.00006 -0.00009 -0.00003 1.88685 A39 1.97961 0.00001 0.00012 -0.00005 0.00007 1.97968 A40 2.13702 -0.00009 0.00060 -0.00043 0.00017 2.13719 A41 2.16632 0.00008 -0.00071 0.00046 -0.00024 2.16607 A42 1.93070 0.00004 -0.00012 0.00020 0.00008 1.93078 A43 2.10109 -0.00002 -0.00018 -0.00006 -0.00025 2.10084 A44 2.25120 -0.00002 0.00031 -0.00013 0.00017 2.25137 A45 1.98792 -0.00003 0.00012 -0.00019 -0.00007 1.98785 A46 2.08995 0.00002 -0.00012 0.00013 0.00001 2.08996 A47 2.20520 0.00000 0.00001 0.00006 0.00007 2.20527 A48 2.11515 0.00001 0.00003 0.00005 0.00008 2.11522 A49 2.09788 0.00001 -0.00001 0.00004 0.00003 2.09792 A50 2.07015 -0.00001 -0.00002 -0.00009 -0.00011 2.07004 A51 2.11114 0.00001 0.00001 0.00006 0.00007 2.11121 A52 2.09938 0.00000 0.00024 -0.00005 0.00019 2.09957 A53 2.07256 -0.00001 -0.00025 -0.00000 -0.00025 2.07231 A54 2.09229 -0.00002 -0.00004 -0.00002 -0.00006 2.09223 A55 2.09749 -0.00000 -0.00009 0.00001 -0.00008 2.09741 A56 2.09338 0.00002 0.00013 0.00001 0.00014 2.09352 A57 2.09605 -0.00002 -0.00005 -0.00002 -0.00008 2.09598 A58 2.09754 -0.00001 -0.00003 0.00001 -0.00002 2.09752 A59 2.08958 0.00003 0.00008 0.00001 0.00010 2.08968 A60 2.09276 -0.00002 -0.00006 -0.00003 -0.00009 2.09266 A61 2.09302 0.00002 0.00012 0.00003 0.00015 2.09317 A62 2.09741 0.00000 -0.00006 0.00000 -0.00006 2.09735 A63 2.11041 0.00002 0.00003 0.00007 0.00010 2.11051 A64 2.08515 -0.00001 0.00009 -0.00007 0.00002 2.08517 A65 2.08760 -0.00001 -0.00012 0.00000 -0.00012 2.08748 A66 2.10042 0.00000 0.00016 -0.00008 0.00008 2.10050 A67 2.14922 0.00000 -0.00006 0.00003 -0.00003 2.14919 A68 2.03350 -0.00000 -0.00009 0.00004 -0.00005 2.03346 A69 2.09287 0.00003 0.00000 0.00008 0.00008 2.09294 A70 2.09032 0.00001 -0.00006 0.00007 0.00001 2.09033 A71 2.10000 -0.00004 0.00006 -0.00015 -0.00009 2.09991 A72 2.06488 0.00000 0.00001 0.00001 0.00002 2.06490 A73 2.07117 0.00004 -0.00002 0.00012 0.00009 2.07126 A74 2.14714 -0.00004 0.00001 -0.00013 -0.00011 2.14702 A75 2.05543 0.00001 0.00002 0.00004 0.00006 2.05550 A76 2.10723 0.00000 -0.00004 -0.00000 -0.00004 2.10719 A77 2.12052 -0.00001 0.00002 -0.00004 -0.00002 2.12050 A78 2.08048 0.00001 -0.00006 0.00003 -0.00003 2.08045 A79 2.11728 -0.00002 0.00002 -0.00006 -0.00004 2.11724 A80 2.08542 0.00001 0.00004 0.00003 0.00007 2.08549 A81 2.08247 0.00000 -0.00007 0.00003 -0.00004 2.08243 A82 2.04377 0.00000 -0.00005 0.00004 -0.00001 2.04376 A83 2.15694 -0.00000 0.00012 -0.00006 0.00005 2.15699 A84 3.14092 0.00001 -0.00035 0.00064 0.00028 3.14120 A85 3.14372 -0.00007 0.00110 -0.00330 -0.00220 3.14152 D1 -0.00072 0.00000 0.00031 0.00036 0.00067 -0.00005 D2 3.11858 -0.00000 0.00082 -0.00053 0.00029 3.11887 D3 0.00676 -0.00000 -0.00056 -0.00035 -0.00091 0.00585 D4 -3.11539 -0.00001 -0.00063 -0.00041 -0.00104 -3.11643 D5 1.31321 -0.00001 0.00278 -0.00106 0.00172 1.31493 D6 -0.77973 -0.00002 0.00301 -0.00133 0.00167 -0.77805 D7 -2.88200 -0.00003 0.00307 -0.00147 0.00160 -2.88040 D8 -0.00395 -0.00000 -0.00025 -0.00002 -0.00027 -0.00422 D9 -3.13776 -0.00001 0.00138 -0.00055 0.00083 -3.13694 D10 0.00370 0.00000 0.00033 -0.00010 0.00023 0.00393 D11 -3.12861 0.00001 -0.00017 0.00038 0.00021 -3.12840 D12 3.13666 0.00001 -0.00147 0.00049 -0.00098 3.13568 D13 0.00436 0.00002 -0.00197 0.00097 -0.00100 0.00336 D14 -1.62584 0.00001 0.00277 0.00009 0.00286 -1.62298 D15 2.50410 0.00000 0.00323 -0.00008 0.00315 2.50725 D16 0.47483 0.00001 0.00328 -0.00006 0.00322 0.47805 D17 1.52528 -0.00000 0.00476 -0.00057 0.00420 1.52948 D18 -0.62797 -0.00001 0.00523 -0.00074 0.00449 -0.62348 D19 -2.65723 -0.00000 0.00528 -0.00072 0.00456 -2.65267 D20 0.00306 0.00000 0.00010 0.00013 0.00023 0.00329 D21 3.13755 0.00000 0.00006 0.00010 0.00016 3.13772 D22 -0.00095 -0.00000 0.00010 -0.00019 -0.00009 -0.00104 D23 -3.13530 -0.00000 0.00013 -0.00016 -0.00003 -3.13533 D24 -0.00169 0.00000 -0.00026 0.00017 -0.00009 -0.00178 D25 3.13026 -0.00001 0.00026 -0.00033 -0.00007 3.13019 D26 -0.00557 0.00000 0.00003 -0.00026 -0.00023 -0.00579 D27 -3.12443 0.00001 -0.00052 0.00066 0.00015 -3.12428 D28 0.01108 -0.00000 -0.00048 -0.00003 -0.00051 0.01057 D29 3.13749 -0.00000 -0.00032 0.00007 -0.00025 3.13724 D30 0.94890 -0.00000 0.00363 -0.00090 0.00273 0.95163 D31 3.05667 0.00000 0.00303 -0.00029 0.00274 3.05941 D32 -1.10272 -0.00000 0.00312 -0.00056 0.00257 -1.10016 D33 3.08273 -0.00000 0.00313 -0.00076 0.00237 3.08510 D34 -1.09269 0.00001 0.00254 -0.00015 0.00238 -1.09030 D35 1.03111 -0.00000 0.00263 -0.00042 0.00221 1.03332 D36 -1.12152 0.00000 0.00274 -0.00066 0.00207 -1.11945 D37 0.98625 0.00001 0.00214 -0.00005 0.00209 0.98834 D38 3.11004 -0.00000 0.00223 -0.00032 0.00191 3.11196 D39 -1.08808 -0.00002 -0.00018 -0.00006 -0.00024 -1.08831 D40 1.05883 -0.00000 -0.00059 0.00032 -0.00027 1.05857 D41 3.11341 -0.00001 -0.00032 0.00006 -0.00027 3.11314 D42 3.09366 -0.00002 0.00007 -0.00037 -0.00030 3.09336 D43 -1.04261 -0.00000 -0.00034 0.00001 -0.00033 -1.04294 D44 1.01196 -0.00001 -0.00008 -0.00025 -0.00033 1.01164 D45 0.97418 -0.00000 -0.00004 0.00003 -0.00001 0.97417 D46 3.12109 0.00002 -0.00045 0.00041 -0.00004 3.12105 D47 -1.10752 0.00000 -0.00019 0.00015 -0.00004 -1.10756 D48 -0.01478 0.00000 -0.00081 0.00003 -0.00078 -0.01556 D49 3.13656 0.00001 -0.00143 0.00053 -0.00090 3.13566 D50 2.06625 -0.00001 -0.00052 -0.00020 -0.00072 2.06553 D51 -1.06560 -0.00000 -0.00115 0.00031 -0.00084 -1.06644 D52 -2.11220 -0.00001 -0.00039 -0.00047 -0.00086 -2.11306 D53 1.03914 -0.00001 -0.00102 0.00004 -0.00098 1.03816 D54 1.03266 -0.00001 0.00012 0.00044 0.00056 1.03322 D55 3.12510 0.00000 0.00001 0.00055 0.00056 3.12567 D56 -1.07379 -0.00002 0.00007 0.00027 0.00034 -1.07344 D57 -1.12664 0.00001 0.00087 -0.00002 0.00085 -1.12580 D58 0.96580 0.00002 0.00077 0.00008 0.00085 0.96665 D59 3.05010 -0.00000 0.00082 -0.00019 0.00063 3.05073 D60 3.10607 0.00001 0.00049 0.00038 0.00087 3.10693 D61 -1.08467 0.00001 0.00039 0.00048 0.00086 -1.08381 D62 0.99962 -0.00001 0.00044 0.00021 0.00065 1.00027 D63 2.32221 0.00001 -0.00393 0.00136 -0.00257 2.31965 D64 -0.84409 0.00001 -0.00335 0.00037 -0.00298 -0.84707 D65 -1.78721 0.00001 -0.00451 0.00176 -0.00275 -1.78996 D66 1.32967 0.00001 -0.00393 0.00077 -0.00316 1.32651 D67 0.26984 0.00001 -0.00428 0.00147 -0.00281 0.26703 D68 -2.89647 0.00000 -0.00370 0.00048 -0.00322 -2.89969 D69 -0.01137 0.00000 0.00070 0.00030 0.00100 -0.01037 D70 -3.13659 0.00000 0.00053 0.00019 0.00072 -3.13587 D71 3.10865 0.00001 0.00077 0.00036 0.00113 3.10978 D72 -0.01657 0.00001 0.00060 0.00025 0.00085 -0.01572 D73 2.88486 0.00003 0.00740 0.00177 0.00917 2.89403 D74 -0.25993 0.00003 0.00730 0.00178 0.00907 -0.25086 D75 -0.27396 0.00003 0.00758 0.00188 0.00946 -0.26451 D76 2.86443 0.00003 0.00748 0.00188 0.00936 2.87379 D77 3.12882 0.00000 0.00019 0.00013 0.00032 3.12914 D78 -0.02824 0.00001 0.00072 0.00030 0.00101 -0.02723 D79 -0.00961 0.00000 0.00029 0.00013 0.00041 -0.00920 D80 3.11651 0.00001 0.00081 0.00029 0.00111 3.11761 D81 -3.13080 -0.00000 -0.00021 -0.00007 -0.00028 -3.13109 D82 0.00314 -0.00000 -0.00014 -0.00004 -0.00018 0.00296 D83 0.00767 -0.00000 -0.00031 -0.00007 -0.00038 0.00729 D84 -3.14158 -0.00000 -0.00024 -0.00004 -0.00027 3.14133 D85 0.00531 -0.00000 -0.00007 -0.00013 -0.00020 0.00511 D86 3.13848 0.00000 0.00017 -0.00002 0.00015 3.13863 D87 -3.12105 -0.00001 -0.00059 -0.00030 -0.00089 -3.12193 D88 0.01212 -0.00001 -0.00035 -0.00018 -0.00053 0.01159 D89 3.14036 0.00000 0.00003 0.00006 0.00009 3.14045 D90 0.00110 0.00000 -0.00014 0.00008 -0.00006 0.00104 D91 0.00717 -0.00000 -0.00021 -0.00006 -0.00027 0.00691 D92 -3.13209 -0.00000 -0.00038 -0.00004 -0.00041 -3.13250 D93 3.14091 -0.00000 -0.00005 -0.00000 -0.00005 3.14086 D94 0.00177 -0.00000 -0.00004 -0.00000 -0.00005 0.00172 D95 -0.00302 -0.00000 0.00012 -0.00002 0.00010 -0.00292 D96 3.14103 0.00000 0.00012 -0.00003 0.00010 3.14112 D97 -0.00145 0.00000 0.00010 0.00002 0.00012 -0.00132 D98 -3.13538 0.00000 0.00003 -0.00001 0.00002 -3.13536 D99 3.13769 0.00000 0.00010 0.00002 0.00012 3.13781 D100 0.00376 -0.00000 0.00003 -0.00001 0.00002 0.00378 D101 -3.13339 0.00000 -0.00039 0.00026 -0.00013 -3.13352 D102 0.00938 0.00001 -0.00039 0.00044 0.00005 0.00943 D103 -0.00091 -0.00000 0.00019 -0.00022 -0.00003 -0.00094 D104 -3.14133 0.00000 0.00020 -0.00004 0.00016 -3.14117 D105 -0.00656 -0.00001 0.00044 -0.00033 0.00011 -0.00645 D106 3.13435 0.00000 0.00038 -0.00017 0.00020 3.13455 D107 -3.13875 -0.00000 -0.00016 0.00016 -0.00001 -3.13876 D108 0.00215 0.00000 -0.00023 0.00032 0.00009 0.00225 D109 3.14105 -0.00000 -0.00007 0.00006 -0.00000 3.14104 D110 -0.00059 -0.00000 -0.00004 -0.00006 -0.00010 -0.00069 D111 -0.00173 -0.00001 -0.00007 -0.00012 -0.00019 -0.00192 D112 3.13982 -0.00001 -0.00005 -0.00024 -0.00029 3.13953 D113 -3.14069 0.00000 -0.00007 0.00013 0.00007 -3.14063 D114 0.00068 -0.00000 0.00005 -0.00008 -0.00004 0.00064 D115 0.00095 0.00000 -0.00009 0.00026 0.00016 0.00111 D116 -3.14087 0.00000 0.00002 0.00004 0.00006 -3.14080 D117 0.00024 -0.00000 0.00006 -0.00016 -0.00010 0.00014 D118 -3.14075 -0.00000 0.00013 -0.00024 -0.00011 -3.14086 D119 -3.14113 0.00000 -0.00005 0.00006 0.00001 -3.14113 D120 0.00106 -0.00000 0.00002 -0.00002 -0.00001 0.00106 D121 3.13908 0.00000 0.00004 0.00003 0.00007 3.13914 D122 -0.00184 -0.00000 0.00010 -0.00013 -0.00003 -0.00187 D123 -0.00311 0.00001 -0.00003 0.00011 0.00008 -0.00303 D124 3.13916 -0.00000 0.00003 -0.00005 -0.00002 3.13914 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.033574 0.001800 NO RMS Displacement 0.005879 0.001200 NO Predicted change in Energy=-9.407294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935091 8.067311 6.756632 2 9 0 -1.996992 10.799475 2.726958 3 9 0 2.427450 9.289805 -0.056107 4 8 0 1.114716 8.456626 4.489595 5 7 0 1.102726 11.298597 5.060526 6 7 0 2.110361 11.116207 5.956078 7 7 0 2.618191 12.797803 4.534044 8 7 0 -0.480012 7.370499 6.516764 9 7 0 3.721371 4.030456 11.959015 10 6 0 2.991674 12.033687 5.597721 11 6 0 1.427708 12.307657 4.226071 12 6 0 -0.100208 10.479255 5.100081 13 6 0 -0.037883 9.219412 4.178360 14 6 0 -1.338807 8.359160 4.401863 15 6 0 -1.390957 7.126028 3.476847 16 6 0 -1.451260 7.917996 5.842324 17 6 0 -2.151508 7.339542 8.110092 18 6 0 -0.847997 7.039101 7.809412 19 6 0 2.952343 4.540025 11.261346 20 6 0 0.131732 6.404534 8.708464 21 6 0 -0.097041 6.322270 10.092139 22 6 0 0.820952 5.711349 10.931513 23 6 0 2.002153 5.169623 10.400036 24 6 0 2.246112 5.251595 9.021335 25 6 0 1.319052 5.863471 8.190138 26 6 0 0.087943 9.640679 2.709683 27 6 0 1.211569 9.272327 1.962567 28 6 0 1.320442 9.665700 0.639812 29 6 0 0.356195 10.421761 -0.003963 30 6 0 -0.768321 10.797035 0.726240 31 6 0 -0.876265 10.404718 2.049499 32 1 0 3.926932 12.159411 6.121977 33 1 0 0.781457 12.650394 3.433410 34 1 0 0.937227 7.988371 5.327050 35 1 0 -2.197393 8.994010 4.178973 36 1 0 -2.694690 7.163423 9.024509 37 1 0 -0.992992 6.750101 10.524011 38 1 0 0.632948 5.657540 11.996393 39 1 0 3.156253 4.835264 8.608036 40 1 0 1.509361 5.918877 7.126855 41 1 0 1.990185 8.680486 2.421292 42 1 0 0.478899 10.708298 -1.040239 43 1 0 -1.557765 11.387762 0.279483 44 1 0 -0.951026 11.104487 4.832717 45 1 0 -0.219601 10.162591 6.134581 46 1 0 -0.528510 6.478862 3.642330 47 1 0 -2.297357 6.550581 3.674781 48 1 0 -1.403634 7.428850 2.428716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958126 0.000000 3 F 8.755841 5.440610 0.000000 4 O 4.657462 4.275342 4.804255 0.000000 5 N 5.442604 3.911893 5.654209 2.898776 0.000000 6 N 5.949221 5.234298 6.291476 3.196131 1.360371 7 N 7.626033 5.344042 5.780305 4.594370 2.195777 8 N 2.563297 5.331203 7.439066 2.798614 4.478352 9 N 9.363197 12.796490 13.179460 9.065201 10.357235 10 C 7.225078 5.886539 6.309755 4.188828 2.096918 11 C 6.589255 4.031193 5.333288 3.872705 1.349122 12 C 4.074088 3.054839 5.864309 2.437162 1.456000 13 C 4.045817 2.905387 4.900361 1.416755 2.530259 14 C 2.859761 3.032103 5.909678 2.457024 3.877525 15 C 3.745310 3.797871 5.634175 3.012398 5.112418 16 C 1.749287 4.278580 7.191505 2.950293 4.308424 17 C 1.724965 6.401026 9.563325 5.002408 5.963556 18 C 2.553727 6.425880 8.812526 4.108869 5.431850 19 C 8.209511 11.683852 12.284977 8.035748 9.356791 20 C 3.997484 7.721747 9.508565 4.793349 6.180787 21 C 4.714372 8.826158 10.870429 6.116562 7.177771 22 C 6.089995 10.057064 11.666789 7.008648 8.109576 23 C 6.785820 10.323009 11.246675 6.820941 8.178243 24 C 6.316803 9.402238 9.936800 5.664711 7.318577 25 C 5.000958 8.075061 8.998271 4.523298 6.275497 26 C 5.290748 2.385384 3.639506 2.371567 3.050400 27 C 6.452124 3.634740 2.356633 2.657182 3.703372 28 C 7.621016 4.080073 1.360539 4.040422 4.717676 29 C 7.879190 3.624650 2.360962 4.962779 5.193765 30 C 6.965049 2.347874 3.618945 4.815203 4.747464 31 C 5.644407 1.367776 4.073223 3.703125 3.712372 32 H 8.014701 6.961929 6.975085 4.927864 3.137487 33 H 6.772088 3.412441 5.116599 4.337543 2.139643 34 H 4.128532 4.824150 5.735231 0.975754 3.325059 35 H 2.836775 2.325556 6.277944 3.369768 4.120563 36 H 2.453176 7.305259 10.640273 6.062127 6.872641 37 H 4.438461 8.843047 11.405632 6.615803 7.411513 38 H 6.781814 10.921470 12.715202 8.026145 8.952567 39 H 7.139908 9.834369 9.769415 5.851811 7.653527 40 H 4.950351 7.448075 7.987552 3.681175 5.777235 41 H 6.590106 4.525608 2.588431 2.257086 3.821995 42 H 8.911864 4.508894 2.603361 6.004445 6.160921 43 H 7.407825 2.555217 4.516191 5.784354 5.472159 44 H 4.106385 2.370928 6.213516 3.375824 2.075445 45 H 3.485833 3.895720 6.789202 2.719687 2.047596 46 H 4.244252 4.654250 5.506136 2.707323 5.282239 47 H 3.493562 4.363678 6.614127 3.992389 6.002042 48 H 4.635067 3.435424 4.930994 3.412569 5.308785 6 7 8 9 10 6 N 0.000000 7 N 2.260053 0.000000 8 N 4.588543 6.556345 0.000000 9 N 9.425416 11.541818 7.643664 0.000000 10 C 1.321705 1.361900 5.885794 10.249401 0.000000 11 C 2.208731 1.323760 5.767338 11.557308 2.098207 12 C 2.454598 3.617424 3.437383 10.160534 3.496232 13 C 3.372397 4.470584 3.013650 10.079476 4.371835 14 C 4.681201 5.947844 2.487526 10.072419 5.803903 15 C 5.858954 7.025665 3.182873 10.376205 6.913080 16 C 4.788177 6.487260 1.303052 8.904100 6.061222 17 C 6.088225 8.082744 2.309447 7.762407 7.402656 18 C 5.367450 7.476974 1.384260 6.866606 6.676866 19 C 8.491229 10.656413 6.504130 1.156636 9.393251 20 C 5.804348 8.030077 2.472017 5.393314 7.038704 21 C 6.705330 8.955302 3.745498 4.828861 7.896850 22 C 7.458553 9.714705 4.892371 3.506222 8.551802 23 C 7.424441 9.642535 5.107328 2.585310 8.435446 24 C 6.618754 8.787461 4.265488 3.506784 7.633726 25 C 5.762675 7.946052 2.882351 4.830684 6.898540 26 C 4.099566 4.438230 4.468798 11.411685 4.743301 27 C 4.489527 4.584764 5.217193 11.563100 4.899819 28 C 5.566923 5.163261 6.561108 12.870306 5.742930 29 C 6.251516 5.599617 7.247712 13.974478 6.397103 30 C 5.978284 5.474569 6.734570 13.860705 6.276798 31 C 4.968653 4.910300 5.414790 12.647844 5.495850 32 H 2.101364 2.154502 6.520022 10.009654 1.079518 33 H 3.237834 2.146326 6.243049 12.475270 3.154303 34 H 3.399305 5.156078 1.950833 8.209720 4.545173 35 H 5.120407 6.146931 3.324222 10.963470 6.178908 36 H 6.937455 8.951939 3.352083 7.719627 8.233899 37 H 7.039865 9.246354 4.087307 5.628581 8.249981 38 H 8.274369 10.517186 5.848012 3.491010 9.336051 39 H 6.897609 8.960410 4.901353 3.492297 7.804254 40 H 5.361357 7.434500 2.537129 5.639938 6.475060 41 H 4.294403 4.670162 4.958914 10.751184 4.726166 42 H 7.195590 6.325760 8.316773 14.969563 7.220333 43 H 6.764068 6.126019 7.496907 14.778724 7.028390 44 H 3.261007 3.961797 4.123170 11.075076 4.122321 45 H 2.523879 4.190360 2.830133 9.330507 3.755197 46 H 5.815672 7.115188 3.009940 9.655228 6.860855 47 H 6.743681 7.995544 3.471581 10.545361 7.857226 48 H 6.195728 7.030870 4.191493 11.342017 7.110967 11 12 13 14 15 11 C 0.000000 12 C 2.538006 0.000000 13 C 3.418697 1.562260 0.000000 14 C 4.824430 2.552731 1.575560 0.000000 15 C 5.946048 3.942721 2.589438 1.542397 0.000000 16 C 5.492709 2.989367 2.541672 1.510695 2.495261 17 C 7.251107 4.808928 4.843535 3.930784 4.700104 18 C 6.765858 4.442333 4.312143 3.687118 4.367319 19 C 10.590359 9.085907 9.000378 8.947193 9.281707 20 C 7.524510 5.447713 5.336117 4.952763 5.496267 21 C 8.518243 6.496243 6.585568 6.170101 6.788396 22 C 9.425623 7.588614 7.658275 7.369653 7.903536 23 C 9.455123 7.791125 7.698817 7.570550 7.954323 24 C 8.570435 6.943334 6.664429 6.621792 6.890799 25 C 7.566582 5.733081 5.403515 5.257728 5.581515 26 C 3.347712 2.540199 1.533072 2.557612 3.016481 27 C 3.792545 3.608521 2.544341 3.645333 3.697673 28 C 4.455637 4.751222 3.816483 4.788703 4.674440 29 C 4.753728 5.124731 4.369528 5.151569 5.102004 30 C 4.399243 4.435971 3.865174 4.447347 4.629235 31 C 3.696882 3.148629 2.576797 3.151486 3.612760 32 H 3.140471 4.481635 5.304809 6.717790 7.785345 33 H 1.078619 2.875581 3.605261 4.883452 5.936320 34 H 4.484301 2.707820 1.945711 2.484710 3.096340 35 H 4.911602 2.729941 2.171242 1.090819 2.152366 36 H 8.153669 5.755625 5.896683 4.963573 5.698918 37 H 8.741297 6.642490 6.875829 6.339508 7.068396 38 H 10.258343 8.446631 8.617342 8.298401 8.878925 39 H 8.833241 7.400332 7.003234 7.093327 7.228679 40 H 7.016959 5.243621 4.688402 4.636013 4.815766 41 H 4.090230 3.844635 2.736931 3.886914 3.868159 42 H 5.584999 6.171819 5.451387 6.199917 6.060783 43 H 5.033370 5.117423 4.713069 5.119999 5.330417 44 H 2.733864 1.089169 2.194429 2.805856 4.226116 45 H 3.310188 1.088449 2.179314 2.739945 4.201945 46 H 6.175953 4.279208 2.835253 2.183803 1.090882 47 H 6.879241 4.721591 3.532913 2.172194 1.091732 48 H 5.920282 4.259117 2.851779 2.182427 1.091073 16 17 18 19 20 16 C 0.000000 17 C 2.442893 0.000000 18 C 2.237368 1.371062 0.000000 19 C 7.756817 6.619440 5.709975 0.000000 20 C 3.607103 2.538794 1.473377 4.236678 0.000000 21 C 4.737212 3.030543 2.507713 3.720508 1.404870 22 C 5.994337 4.409869 3.780983 2.454306 2.428471 23 C 6.344474 5.215869 4.281312 1.428674 2.808005 24 C 5.557551 4.952671 3.773255 2.454127 2.428530 25 C 4.172282 3.772264 2.494626 3.721756 1.403972 26 C 3.892329 6.282896 5.800985 10.361100 6.816152 27 C 4.896671 7.268975 6.588983 10.577914 7.409278 28 C 6.148409 8.559820 7.937525 11.905991 8.783585 29 C 6.611717 9.034740 8.598913 12.970813 9.596608 30 C 5.910126 8.269748 8.018712 12.805544 9.155329 31 C 4.571643 6.910305 6.671189 11.571991 7.833220 32 H 6.855127 8.008193 7.201733 9.242185 7.362884 33 H 5.760511 7.660207 7.300076 11.478998 8.201164 34 H 2.444449 4.207919 3.201602 7.153157 3.819859 35 H 2.116897 4.265332 4.338504 9.824345 5.713711 36 H 3.498828 1.078065 2.214089 6.616240 2.943545 37 H 4.846874 2.741643 2.733788 4.581896 2.163477 38 H 6.879401 5.068103 4.651099 2.677448 3.408767 39 H 6.195287 5.889964 4.639905 2.677461 3.408873 40 H 3.796284 4.048086 2.697762 4.591018 2.152954 41 H 4.912066 7.163392 6.307239 9.808961 6.939909 42 H 7.673394 10.099312 9.671607 13.981935 10.662088 43 H 6.557119 8.835103 8.724359 13.705250 9.936532 44 H 3.379832 5.133921 5.039711 9.982771 6.187352 45 H 2.576938 3.950254 3.599462 8.243676 4.568512 46 H 2.786135 4.830713 4.216694 8.597955 5.109516 47 H 2.698878 4.507295 4.408454 9.442333 5.591043 48 H 3.448804 5.731083 5.423331 10.263293 6.545365 21 22 23 24 25 21 C 0.000000 22 C 1.385815 0.000000 23 C 2.414541 1.403984 0.000000 24 C 2.789862 2.427186 1.402516 0.000000 25 C 2.415248 2.790408 2.414891 1.387343 0.000000 26 C 8.096093 9.141959 9.099235 7.984905 6.768923 27 C 8.746727 9.657905 9.415311 8.189186 7.100316 28 C 10.125920 11.036552 10.767609 9.517936 8.453660 29 C 10.906078 11.915898 11.770188 10.571585 9.425943 30 C 10.401644 11.512496 11.529337 10.423402 9.187326 31 C 9.053045 10.188150 10.267568 9.214684 7.946684 32 H 8.125685 8.623007 8.418058 7.677848 7.121600 33 H 9.227978 10.216332 10.294945 9.386817 8.305287 34 H 5.152832 6.050483 5.900389 4.780258 3.585842 35 H 6.820205 8.092160 8.423998 7.562994 6.185071 36 H 2.931749 4.254987 5.284661 5.297794 4.300717 37 H 1.082720 2.129661 3.388831 3.872383 3.402738 38 H 2.144979 1.082687 2.158968 3.408528 3.873077 39 H 3.872682 3.408768 2.157546 1.082822 2.146428 40 H 3.396492 3.872002 3.393809 2.139422 1.081600 41 H 8.292140 9.088825 8.717033 7.442000 6.454888 42 H 11.979098 12.977262 12.801450 11.581620 10.458397 43 H 11.139171 12.302263 12.400155 11.337636 10.068383 44 H 7.159637 8.331935 8.656726 7.875440 6.625238 45 H 5.515918 6.626225 6.932533 6.207332 5.007514 46 H 6.466121 7.452671 7.333822 6.175630 4.947196 47 H 6.787930 7.942815 8.100733 7.135553 5.825717 48 H 7.852372 8.955229 8.957981 7.843705 6.561815 26 27 28 29 30 26 C 0.000000 27 C 1.398714 0.000000 28 C 2.409159 1.384296 0.000000 29 C 2.836534 2.433127 1.384142 0.000000 30 C 2.450386 2.788047 2.377040 1.392323 0.000000 31 C 1.396171 2.376745 2.712727 2.394986 1.384406 32 H 5.720629 5.745358 6.562508 7.300461 7.281170 33 H 3.172243 3.709409 4.123481 4.118639 3.628432 34 H 3.209675 3.611586 4.993044 5.888861 5.653754 35 H 2.792804 4.075652 5.035076 5.104532 4.149038 36 H 7.331908 8.341304 9.627347 10.071642 9.261496 37 H 8.401642 9.193478 10.561728 11.231191 10.603041 38 H 10.119556 10.680784 12.062749 12.914447 12.465725 39 H 8.203482 8.223842 9.497152 10.640292 10.633330 40 H 5.948415 6.164752 7.493737 8.512010 8.363739 41 H 2.150271 1.080253 2.143098 3.403502 3.868117 42 H 3.918491 3.408176 2.148902 1.082140 2.164227 43 H 3.415629 3.870019 3.373338 2.162577 1.082484 44 H 2.780191 4.033781 4.980977 5.056523 4.122022 45 H 3.478061 4.499613 5.728099 6.170935 5.473003 46 H 3.353645 3.694986 4.752859 5.442850 5.216101 47 H 4.021166 4.759426 5.657161 5.963265 5.391124 48 H 2.682523 3.233417 3.952754 4.239392 3.827103 31 32 33 34 35 31 C 0.000000 32 H 6.537180 0.000000 33 H 3.115496 4.166950 0.000000 34 H 4.457558 5.193055 5.034341 0.000000 35 H 2.875784 7.162569 4.774784 3.486436 0.000000 36 H 7.903380 8.788087 8.570346 5.248101 5.203611 37 H 9.229691 8.534881 9.393549 5.680446 6.837048 38 H 11.124483 9.361272 11.056524 7.071456 8.958511 39 H 9.502337 7.772874 9.669160 5.062710 8.097734 40 H 7.182862 6.767473 7.712632 2.801685 5.646811 41 H 3.365671 5.435897 4.271484 3.167203 4.552313 42 H 3.387494 8.080346 4.886391 6.939052 6.110769 43 H 2.136300 8.050595 4.124737 6.577140 4.620086 44 H 2.870813 5.154564 2.710975 3.676961 2.536715 45 H 4.144602 4.602302 3.806259 2.591832 3.016894 46 H 4.250928 7.633364 6.312485 2.695419 3.065800 47 H 4.417625 8.728660 6.837037 3.906375 2.496908 48 H 3.045934 8.027036 5.748787 3.767364 2.478544 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.708816 2.450567 0.000000 39 H 6.310887 4.955179 4.303971 0.000000 40 H 4.777450 4.300393 4.954675 2.465840 0.000000 41 H 8.237233 8.847587 10.132268 7.377076 5.477225 42 H 11.132698 12.311201 13.981690 11.608185 9.523750 43 H 9.778196 11.259540 13.225757 11.598361 9.284528 44 H 6.011943 7.166119 9.137639 8.392015 6.181190 45 H 4.844869 5.613406 7.441986 6.774569 4.688605 46 H 5.841987 6.902670 8.474310 6.398212 4.075342 47 H 5.399355 6.975180 8.867550 7.551236 5.177544 48 H 6.726199 8.134072 9.941109 8.105754 5.730450 41 42 43 44 45 41 H 0.000000 42 H 4.286981 0.000000 43 H 4.950215 2.520185 0.000000 44 H 4.510152 6.057497 4.602208 0.000000 45 H 4.568184 7.229367 6.129755 1.765503 0.000000 46 H 3.561166 6.389793 6.038659 4.794992 4.458319 47 H 4.948812 6.872090 5.955952 4.887891 4.838833 48 H 3.617271 5.131507 4.507321 4.415244 4.754862 46 47 48 46 H 0.000000 47 H 1.770598 0.000000 48 H 1.772337 1.767138 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): 0.2257674 0.0705433 0.0648851 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 3100.7386062300 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.007934 0.000062 0.000951 Rot= 1.000000 0.000029 -0.000087 0.000198 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 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2812 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3609 1042. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82385479 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071340 0.000057186 0.000052028 2 9 0.000013461 0.000003715 -0.000012912 3 9 0.000006216 -0.000002201 0.000003766 4 8 0.000030090 -0.000007168 -0.000080384 5 7 -0.000016368 0.000127374 0.000007590 6 7 0.000031950 -0.000014375 0.000023233 7 7 0.000030268 0.000055132 -0.000061469 8 7 -0.000109532 0.000065053 0.000013377 9 7 0.000019514 -0.000062626 0.000037529 10 6 -0.000074162 -0.000073485 0.000047808 11 6 0.000060076 -0.000046136 -0.000010671 12 6 -0.000041617 -0.000091939 -0.000018699 13 6 0.000010224 0.000060823 -0.000062547 14 6 -0.000112564 -0.000026002 -0.000011293 15 6 0.000024257 0.000003509 0.000000298 16 6 0.000232696 -0.000102910 -0.000047797 17 6 -0.000009210 -0.000022469 -0.000080989 18 6 0.000026521 -0.000010372 0.000071326 19 6 0.000001531 0.000095479 -0.000042165 20 6 -0.000005925 0.000011452 -0.000013125 21 6 -0.000005928 -0.000006044 -0.000030033 22 6 0.000039970 -0.000023689 0.000013393 23 6 -0.000030615 -0.000029742 0.000015817 24 6 0.000026505 -0.000027185 0.000018355 25 6 -0.000024086 0.000038157 0.000014360 26 6 -0.000051280 0.000000605 0.000028291 27 6 -0.000017265 0.000029445 -0.000007000 28 6 0.000035617 -0.000023162 0.000028356 29 6 -0.000035622 0.000015237 0.000004349 30 6 0.000021205 -0.000002111 -0.000035387 31 6 0.000006751 -0.000024441 0.000085291 32 1 0.000000354 0.000008028 -0.000010410 33 1 -0.000020973 0.000005547 0.000022858 34 1 -0.000005420 0.000005310 0.000050863 35 1 0.000016997 0.000017210 0.000010524 36 1 0.000011087 0.000006729 0.000000108 37 1 -0.000002761 -0.000014111 -0.000007695 38 1 0.000007822 -0.000003053 -0.000014438 39 1 -0.000014688 0.000003871 0.000007551 40 1 -0.000004637 0.000002979 0.000000099 41 1 0.000014796 -0.000015187 -0.000011127 42 1 -0.000006388 0.000005146 -0.000003836 43 1 0.000006178 0.000001175 -0.000002723 44 1 -0.000002474 0.000012285 0.000000167 45 1 0.000024220 0.000001851 0.000000528 46 1 -0.000009662 -0.000004528 -0.000005366 47 1 -0.000016128 -0.000005929 -0.000001529 48 1 -0.000009663 0.000005565 0.000013729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232696 RMS 0.000041272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135595 RMS 0.000021949 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.72D-07 DEPred=-9.41D-07 R= 8.20D-01 Trust test= 8.20D-01 RLast= 2.39D-02 DXMaxT set to 3.82D-01 ITU= 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00231 0.00283 0.00635 0.00831 Eigenvalues --- 0.00878 0.01029 0.01256 0.01541 0.01635 Eigenvalues --- 0.01761 0.01808 0.01923 0.02042 0.02055 Eigenvalues --- 0.02114 0.02119 0.02143 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02198 0.02201 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02284 Eigenvalues --- 0.02322 0.02418 0.02464 0.02498 0.02724 Eigenvalues --- 0.03340 0.04283 0.04541 0.04934 0.05092 Eigenvalues --- 0.05409 0.05459 0.05580 0.05780 0.06054 Eigenvalues --- 0.06855 0.08013 0.08674 0.09719 0.12844 Eigenvalues --- 0.15651 0.15864 0.15947 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16024 0.16143 0.16574 0.17527 Eigenvalues --- 0.18206 0.19224 0.20852 0.21982 0.22041 Eigenvalues --- 0.22423 0.22911 0.22974 0.23603 0.23757 Eigenvalues --- 0.24256 0.24544 0.24666 0.24969 0.24997 Eigenvalues --- 0.25004 0.25015 0.25397 0.25744 0.26297 Eigenvalues --- 0.26591 0.27363 0.28310 0.28761 0.29502 Eigenvalues --- 0.30567 0.32137 0.33788 0.34590 0.34705 Eigenvalues --- 0.34749 0.34831 0.35052 0.35152 0.35443 Eigenvalues --- 0.35597 0.35646 0.35676 0.35719 0.35739 Eigenvalues --- 0.35780 0.35938 0.36139 0.36241 0.36543 Eigenvalues --- 0.37476 0.38022 0.41072 0.41463 0.42169 Eigenvalues --- 0.42377 0.42848 0.43525 0.45192 0.45824 Eigenvalues --- 0.46360 0.46408 0.46584 0.46819 0.47249 Eigenvalues --- 0.47796 0.48204 0.49194 0.49526 0.50918 Eigenvalues --- 0.51298 0.51660 0.53246 0.54297 0.59213 Eigenvalues --- 0.63701 0.64751 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.59162363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32167 0.48078 -0.56294 -0.27860 -0.20001 RFO-DIIS coefs: 0.16176 0.03607 -0.00670 0.00627 0.04172 Iteration 1 RMS(Cart)= 0.00485608 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30567 0.00007 0.00002 0.00013 0.00015 3.30582 R2 3.25971 -0.00002 -0.00010 -0.00000 -0.00010 3.25961 R3 2.58472 -0.00002 0.00004 -0.00002 0.00003 2.58475 R4 2.57105 0.00000 -0.00020 0.00002 -0.00018 2.57087 R5 2.67728 0.00001 -0.00001 -0.00004 -0.00005 2.67723 R6 1.84391 0.00004 -0.00019 0.00012 -0.00006 1.84384 R7 2.57073 0.00000 -0.00009 0.00005 -0.00004 2.57069 R8 2.54947 -0.00001 0.00017 -0.00006 0.00010 2.54957 R9 2.75144 0.00004 0.00002 0.00002 0.00004 2.75148 R10 2.49766 -0.00004 -0.00002 -0.00004 -0.00006 2.49760 R11 2.57362 0.00005 0.00009 0.00004 0.00013 2.57375 R12 2.50154 0.00000 -0.00013 0.00005 -0.00008 2.50146 R13 2.46241 -0.00006 0.00002 -0.00004 -0.00002 2.46239 R14 2.61587 0.00002 -0.00001 0.00006 0.00004 2.61592 R15 2.18573 0.00006 0.00007 0.00001 0.00008 2.18580 R16 2.03999 -0.00000 -0.00003 0.00001 -0.00002 2.03997 R17 2.03830 -0.00000 -0.00004 0.00002 -0.00002 2.03828 R18 2.95224 -0.00001 0.00010 -0.00007 0.00003 2.95227 R19 2.05823 0.00001 -0.00011 0.00006 -0.00005 2.05818 R20 2.05687 -0.00000 -0.00005 0.00001 -0.00004 2.05683 R21 2.97738 0.00003 0.00018 0.00019 0.00038 2.97776 R22 2.89709 -0.00008 0.00028 -0.00035 -0.00007 2.89702 R23 2.91471 -0.00000 -0.00005 0.00000 -0.00005 2.91466 R24 2.85480 0.00001 -0.00021 0.00020 -0.00001 2.85479 R25 2.06135 -0.00001 -0.00012 0.00005 -0.00008 2.06127 R26 2.06147 -0.00001 -0.00002 -0.00002 -0.00003 2.06144 R27 2.06307 0.00002 -0.00007 0.00006 -0.00000 2.06307 R28 2.06183 -0.00001 0.00000 -0.00002 -0.00002 2.06181 R29 2.59093 -0.00001 0.00009 -0.00005 0.00004 2.59097 R30 2.03725 -0.00001 -0.00001 -0.00002 -0.00003 2.03722 R31 2.78428 0.00001 0.00008 0.00001 0.00009 2.78437 R32 2.69980 -0.00000 -0.00018 0.00006 -0.00012 2.69968 R33 2.65482 -0.00001 0.00018 -0.00008 0.00010 2.65492 R34 2.65312 -0.00002 0.00020 -0.00011 0.00009 2.65321 R35 2.61881 0.00004 -0.00010 0.00008 -0.00002 2.61879 R36 2.04604 -0.00001 -0.00007 0.00001 -0.00006 2.04598 R37 2.65314 -0.00003 0.00019 -0.00012 0.00007 2.65321 R38 2.04598 -0.00001 0.00000 -0.00003 -0.00003 2.04595 R39 2.65037 -0.00001 0.00006 -0.00006 0.00000 2.65037 R40 2.62170 0.00004 -0.00005 0.00008 0.00004 2.62174 R41 2.04624 -0.00002 0.00002 -0.00005 -0.00002 2.04621 R42 2.04393 -0.00000 -0.00005 0.00001 -0.00004 2.04389 R43 2.64319 0.00001 0.00000 0.00000 0.00001 2.64319 R44 2.63838 -0.00005 -0.00002 -0.00010 -0.00012 2.63826 R45 2.61594 -0.00003 0.00007 -0.00006 0.00001 2.61595 R46 2.04138 0.00001 0.00000 0.00004 0.00004 2.04142 R47 2.61565 0.00002 0.00009 0.00002 0.00011 2.61576 R48 2.63111 -0.00002 -0.00012 0.00002 -0.00010 2.63101 R49 2.04495 0.00000 0.00004 -0.00000 0.00004 2.04499 R50 2.61615 0.00004 -0.00000 0.00005 0.00005 2.61620 R51 2.04560 -0.00000 -0.00002 0.00000 -0.00002 2.04558 A1 1.55956 -0.00002 -0.00010 0.00005 -0.00005 1.55951 A2 1.87437 -0.00002 0.00041 -0.00028 0.00013 1.87450 A3 1.90608 0.00001 0.00008 -0.00006 0.00002 1.90609 A4 2.11605 -0.00006 0.00004 -0.00007 -0.00002 2.11602 A5 2.26102 0.00005 -0.00013 0.00013 0.00000 2.26103 A6 1.79501 -0.00002 -0.00011 0.00008 -0.00003 1.79498 A7 1.79321 -0.00004 -0.00005 -0.00001 -0.00006 1.79316 A8 1.96684 0.00004 -0.00022 0.00028 0.00006 1.96691 A9 2.00245 0.00004 0.00011 -0.00005 0.00005 2.00250 A10 2.12570 -0.00001 -0.00011 0.00011 0.00000 2.12571 A11 2.15501 -0.00003 -0.00000 -0.00005 -0.00006 2.15495 A12 1.92802 0.00001 -0.00003 0.00004 0.00001 1.92803 A13 2.15062 -0.00002 -0.00019 -0.00009 -0.00027 2.15035 A14 2.20451 0.00001 0.00022 0.00004 0.00026 2.20476 A15 1.98757 0.00002 0.00005 -0.00001 0.00004 1.98761 A16 1.89198 -0.00000 0.00006 -0.00011 -0.00005 1.89192 A17 1.85476 -0.00003 0.00041 -0.00024 0.00017 1.85493 A18 1.92758 -0.00000 -0.00013 0.00003 -0.00010 1.92748 A19 1.90764 0.00000 -0.00011 0.00014 0.00003 1.90767 A20 1.89086 0.00001 -0.00027 0.00019 -0.00009 1.89078 A21 1.91455 0.00001 0.00002 0.00013 0.00015 1.91471 A22 1.92475 0.00001 -0.00057 0.00052 -0.00006 1.92469 A23 1.86673 -0.00003 0.00048 -0.00045 0.00003 1.86675 A24 1.90040 -0.00003 -0.00003 0.00004 0.00001 1.90041 A25 1.92505 0.00001 -0.00008 -0.00011 -0.00019 1.92486 A26 1.93232 0.00003 0.00020 -0.00013 0.00006 1.93238 A27 1.95990 0.00001 -0.00021 0.00012 -0.00009 1.95982 A28 1.93496 -0.00000 -0.00097 0.00080 -0.00018 1.93479 A29 1.87879 -0.00001 0.00079 -0.00059 0.00020 1.87899 A30 1.91331 0.00000 0.00025 -0.00000 0.00025 1.91355 A31 1.89246 0.00000 0.00008 -0.00017 -0.00009 1.89237 A32 1.88200 -0.00000 0.00010 -0.00020 -0.00010 1.88189 A33 1.93541 0.00002 0.00020 0.00005 0.00025 1.93566 A34 1.91851 -0.00000 -0.00022 0.00007 -0.00015 1.91836 A35 1.93330 -0.00002 -0.00004 -0.00010 -0.00014 1.93317 A36 1.89250 -0.00001 -0.00000 0.00001 0.00001 1.89251 A37 1.89607 0.00000 0.00008 0.00001 0.00009 1.89616 A38 1.88685 -0.00000 -0.00002 -0.00004 -0.00006 1.88678 A39 1.97968 -0.00002 0.00020 -0.00023 -0.00002 1.97966 A40 2.13719 -0.00012 0.00017 -0.00043 -0.00026 2.13693 A41 2.16607 0.00014 -0.00036 0.00064 0.00028 2.16635 A42 1.93078 0.00003 0.00004 0.00009 0.00013 1.93091 A43 2.10084 -0.00001 -0.00017 0.00002 -0.00015 2.10069 A44 2.25137 -0.00002 0.00013 -0.00009 0.00004 2.25141 A45 1.98785 -0.00004 0.00008 -0.00020 -0.00012 1.98773 A46 2.08996 0.00002 -0.00007 0.00011 0.00003 2.08999 A47 2.20527 0.00002 -0.00000 0.00009 0.00008 2.20535 A48 2.11522 0.00002 0.00004 0.00006 0.00011 2.11533 A49 2.09792 0.00001 -0.00003 0.00006 0.00003 2.09794 A50 2.07004 -0.00003 -0.00001 -0.00012 -0.00013 2.06991 A51 2.11121 0.00001 0.00001 0.00007 0.00008 2.11129 A52 2.09957 -0.00001 0.00020 -0.00009 0.00011 2.09968 A53 2.07231 -0.00000 -0.00021 0.00003 -0.00018 2.07213 A54 2.09223 0.00001 -0.00009 0.00007 -0.00002 2.09220 A55 2.09741 0.00000 -0.00009 0.00005 -0.00004 2.09737 A56 2.09352 -0.00001 0.00019 -0.00012 0.00006 2.09358 A57 2.09598 0.00001 -0.00010 0.00005 -0.00005 2.09593 A58 2.09752 0.00001 -0.00008 0.00009 0.00001 2.09753 A59 2.08968 -0.00001 0.00018 -0.00014 0.00004 2.08972 A60 2.09266 0.00000 -0.00014 0.00008 -0.00006 2.09260 A61 2.09317 -0.00000 0.00019 -0.00010 0.00009 2.09326 A62 2.09735 0.00000 -0.00005 0.00002 -0.00003 2.09732 A63 2.11051 0.00002 0.00006 0.00005 0.00011 2.11061 A64 2.08517 -0.00001 0.00003 -0.00007 -0.00004 2.08513 A65 2.08748 -0.00000 -0.00009 0.00002 -0.00007 2.08741 A66 2.10050 -0.00004 0.00010 -0.00011 -0.00001 2.10049 A67 2.14919 0.00002 0.00001 0.00001 0.00002 2.14922 A68 2.03346 0.00001 -0.00011 0.00009 -0.00002 2.03344 A69 2.09294 0.00002 0.00013 -0.00000 0.00012 2.09307 A70 2.09033 0.00001 -0.00003 0.00005 0.00002 2.09036 A71 2.09991 -0.00003 -0.00010 -0.00005 -0.00015 2.09976 A72 2.06490 -0.00000 0.00007 -0.00000 0.00006 2.06497 A73 2.07126 0.00002 0.00011 0.00003 0.00013 2.07139 A74 2.14702 -0.00002 -0.00017 -0.00002 -0.00020 2.14683 A75 2.05550 -0.00000 0.00011 -0.00001 0.00009 2.05559 A76 2.10719 0.00001 -0.00010 0.00004 -0.00007 2.10712 A77 2.12050 -0.00001 -0.00000 -0.00002 -0.00003 2.12047 A78 2.08045 0.00001 -0.00004 0.00005 0.00000 2.08046 A79 2.11724 -0.00001 -0.00002 -0.00003 -0.00005 2.11719 A80 2.08549 0.00000 0.00006 -0.00002 0.00004 2.08553 A81 2.08243 0.00002 -0.00000 0.00003 0.00003 2.08247 A82 2.04376 -0.00000 -0.00009 0.00007 -0.00002 2.04374 A83 2.15699 -0.00002 0.00009 -0.00010 -0.00001 2.15698 A84 3.14120 -0.00002 -0.00045 0.00023 -0.00022 3.14099 A85 3.14152 0.00007 0.00065 0.00050 0.00115 3.14267 D1 -0.00005 -0.00004 0.00015 -0.00066 -0.00051 -0.00056 D2 3.11887 -0.00003 0.00101 -0.00153 -0.00051 3.11836 D3 0.00585 0.00003 -0.00062 0.00096 0.00034 0.00619 D4 -3.11643 0.00000 -0.00061 0.00003 -0.00058 -3.11701 D5 1.31493 -0.00002 0.00069 -0.00102 -0.00033 1.31460 D6 -0.77805 -0.00000 0.00108 -0.00148 -0.00040 -0.77846 D7 -2.88040 -0.00002 0.00088 -0.00134 -0.00046 -2.88086 D8 -0.00422 0.00001 -0.00001 -0.00002 -0.00003 -0.00425 D9 -3.13694 -0.00001 0.00076 -0.00069 0.00007 -3.13687 D10 0.00393 -0.00000 0.00013 -0.00009 0.00004 0.00397 D11 -3.12840 0.00001 0.00012 0.00012 0.00024 -3.12815 D12 3.13568 0.00001 -0.00072 0.00065 -0.00007 3.13561 D13 0.00336 0.00002 -0.00073 0.00087 0.00014 0.00349 D14 -1.62298 0.00001 0.00212 -0.00035 0.00177 -1.62122 D15 2.50725 -0.00000 0.00221 -0.00030 0.00190 2.50915 D16 0.47805 0.00000 0.00229 -0.00035 0.00194 0.47999 D17 1.52948 -0.00001 0.00306 -0.00117 0.00189 1.53136 D18 -0.62348 -0.00002 0.00315 -0.00113 0.00202 -0.62145 D19 -2.65267 -0.00001 0.00323 -0.00117 0.00206 -2.65061 D20 0.00329 -0.00001 -0.00011 0.00012 0.00001 0.00330 D21 3.13772 -0.00000 0.00011 -0.00004 0.00008 3.13779 D22 -0.00104 0.00001 0.00019 -0.00018 0.00001 -0.00103 D23 -3.13533 -0.00000 -0.00004 -0.00002 -0.00006 -3.13539 D24 -0.00178 -0.00000 -0.00019 0.00015 -0.00003 -0.00181 D25 3.13019 -0.00001 -0.00018 -0.00007 -0.00025 3.12995 D26 -0.00579 0.00003 0.00036 0.00017 0.00054 -0.00525 D27 -3.12428 0.00002 -0.00053 0.00107 0.00055 -3.12373 D28 0.01057 0.00000 -0.00087 0.00060 -0.00027 0.01030 D29 3.13724 -0.00000 -0.00053 0.00019 -0.00034 3.13690 D30 0.95163 -0.00002 0.00196 -0.00096 0.00100 0.95263 D31 3.05941 -0.00002 0.00125 -0.00022 0.00103 3.06044 D32 -1.10016 -0.00000 0.00142 -0.00043 0.00099 -1.09916 D33 3.08510 -0.00001 0.00198 -0.00109 0.00089 3.08599 D34 -1.09030 -0.00001 0.00127 -0.00035 0.00092 -1.08939 D35 1.03332 0.00001 0.00143 -0.00055 0.00088 1.03419 D36 -1.11945 -0.00000 0.00149 -0.00075 0.00074 -1.11871 D37 0.98834 -0.00000 0.00078 -0.00001 0.00077 0.98910 D38 3.11196 0.00002 0.00095 -0.00022 0.00073 3.11269 D39 -1.08831 0.00000 -0.00004 -0.00011 -0.00015 -1.08846 D40 1.05857 0.00001 -0.00058 0.00056 -0.00002 1.05855 D41 3.11314 0.00000 -0.00053 0.00041 -0.00012 3.11303 D42 3.09336 -0.00000 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-0.00044 0.00061 3.10754 D61 -1.08381 0.00000 0.00103 -0.00035 0.00068 -1.08312 D62 1.00027 -0.00001 0.00084 -0.00042 0.00042 1.00069 D63 2.31965 -0.00000 -0.00143 0.00066 -0.00077 2.31888 D64 -0.84707 0.00001 -0.00047 -0.00031 -0.00078 -0.84785 D65 -1.78996 0.00001 -0.00219 0.00137 -0.00083 -1.79079 D66 1.32651 0.00002 -0.00123 0.00040 -0.00083 1.32567 D67 0.26703 0.00001 -0.00190 0.00104 -0.00086 0.26617 D68 -2.89969 0.00002 -0.00093 0.00007 -0.00086 -2.90055 D69 -0.01037 -0.00003 0.00096 -0.00108 -0.00012 -0.01049 D70 -3.13587 -0.00002 0.00060 -0.00065 -0.00005 -3.13592 D71 3.10978 0.00001 0.00094 -0.00005 0.00089 3.11068 D72 -0.01572 0.00001 0.00058 0.00039 0.00097 -0.01475 D73 2.89403 0.00003 0.00673 0.00170 0.00843 2.90246 D74 -0.25086 0.00003 0.00663 0.00170 0.00833 -0.24253 D75 -0.26451 0.00003 0.00711 0.00124 0.00835 -0.25616 D76 2.87379 0.00003 0.00701 0.00124 0.00825 2.88204 D77 3.12914 0.00000 0.00015 0.00014 0.00029 3.12943 D78 -0.02723 0.00001 0.00076 0.00015 0.00091 -0.02632 D79 -0.00920 0.00000 0.00025 0.00014 0.00039 -0.00881 D80 3.11761 0.00001 0.00086 0.00015 0.00100 3.11862 D81 -3.13109 -0.00000 -0.00016 -0.00005 -0.00022 -3.13130 D82 0.00296 -0.00000 -0.00009 -0.00002 -0.00011 0.00285 D83 0.00729 -0.00000 -0.00026 -0.00006 -0.00031 0.00698 D84 3.14133 -0.00000 -0.00018 -0.00002 -0.00020 3.14113 D85 0.00511 -0.00000 -0.00006 -0.00011 -0.00018 0.00493 D86 3.13863 -0.00000 0.00018 -0.00010 0.00008 3.13871 D87 -3.12193 -0.00001 -0.00067 -0.00012 -0.00079 -3.12272 D88 0.01159 -0.00001 -0.00043 -0.00011 -0.00053 0.01106 D89 3.14045 -0.00000 -0.00001 -0.00006 -0.00007 3.14038 D90 0.00104 -0.00000 -0.00012 0.00001 -0.00012 0.00093 D91 0.00691 -0.00000 -0.00025 -0.00007 -0.00032 0.00659 D92 -3.13250 -0.00000 -0.00036 -0.00001 -0.00037 -3.13287 D93 3.14086 0.00001 0.00001 0.00014 0.00015 3.14101 D94 0.00172 0.00000 0.00000 0.00004 0.00004 0.00176 D95 -0.00292 0.00000 0.00012 0.00008 0.00019 -0.00273 D96 3.14112 0.00000 0.00011 -0.00002 0.00009 3.14121 D97 -0.00132 -0.00000 0.00008 -0.00005 0.00002 -0.00130 D98 -3.13536 -0.00000 0.00000 -0.00009 -0.00009 -3.13544 D99 3.13781 0.00000 0.00008 0.00005 0.00013 3.13794 D100 0.00378 0.00000 0.00001 0.00001 0.00002 0.00380 D101 -3.13352 0.00001 -0.00019 0.00028 0.00008 -3.13344 D102 0.00943 0.00001 -0.00003 0.00028 0.00025 0.00968 D103 -0.00094 -0.00000 0.00004 -0.00009 -0.00005 -0.00099 D104 -3.14117 0.00000 0.00020 -0.00008 0.00012 -3.14106 D105 -0.00645 -0.00000 0.00034 -0.00042 -0.00009 -0.00654 D106 3.13455 -0.00000 0.00018 -0.00020 -0.00002 3.13453 D107 -3.13876 0.00001 0.00010 -0.00005 0.00005 -3.13871 D108 0.00225 0.00000 -0.00006 0.00018 0.00011 0.00236 D109 3.14104 -0.00000 0.00001 -0.00002 -0.00001 3.14103 D110 -0.00069 -0.00000 -0.00006 -0.00002 -0.00008 -0.00078 D111 -0.00192 -0.00000 -0.00015 -0.00002 -0.00018 -0.00210 D112 3.13953 -0.00000 -0.00022 -0.00002 -0.00025 3.13928 D113 -3.14063 0.00000 0.00003 0.00005 0.00007 -3.14056 D114 0.00064 -0.00000 -0.00008 0.00004 -0.00004 0.00061 D115 0.00111 0.00000 0.00010 0.00004 0.00015 0.00125 D116 -3.14080 0.00000 -0.00000 0.00004 0.00004 -3.14077 D117 0.00014 -0.00000 -0.00012 0.00004 -0.00008 0.00006 D118 -3.14086 -0.00000 -0.00013 -0.00001 -0.00014 -3.14100 D119 -3.14113 0.00000 -0.00001 0.00004 0.00003 -3.14109 D120 0.00106 -0.00000 -0.00002 -0.00001 -0.00003 0.00103 D121 3.13914 -0.00000 -0.00005 0.00006 0.00001 3.13915 D122 -0.00187 -0.00000 0.00010 -0.00015 -0.00005 -0.00192 D123 -0.00303 -0.00000 -0.00004 0.00011 0.00007 -0.00296 D124 3.13914 0.00000 0.00011 -0.00010 0.00001 3.13915 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.030508 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-7.017960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934063 8.071041 6.758620 2 9 0 -1.996698 10.799143 2.726876 3 9 0 2.427396 9.288184 -0.056095 4 8 0 1.114860 8.456397 4.489825 5 7 0 1.103632 11.299605 5.058292 6 7 0 2.113094 11.116635 5.951634 7 7 0 2.617638 12.799693 4.530042 8 7 0 -0.479881 7.371185 6.517978 9 7 0 3.719725 4.026640 11.958979 10 6 0 2.993432 12.034631 5.592315 11 6 0 1.426679 12.309559 4.224079 12 6 0 -0.099073 10.479980 5.099605 13 6 0 -0.037458 9.219561 4.178599 14 6 0 -1.338826 8.359830 4.402930 15 6 0 -1.391754 7.126472 3.478303 16 6 0 -1.450764 7.919466 5.843670 17 6 0 -2.150925 7.342294 8.111741 18 6 0 -0.847821 7.040277 7.810789 19 6 0 2.951453 4.537671 11.261477 20 6 0 0.131450 6.404533 8.709587 21 6 0 -0.101445 6.313606 10.092087 22 6 0 0.816339 5.701921 10.931115 23 6 0 2.001481 5.167914 10.400506 24 6 0 2.249487 5.258210 9.023048 25 6 0 1.322589 5.870874 8.192219 26 6 0 0.088127 9.640194 2.709760 27 6 0 1.211655 9.271546 1.962635 28 6 0 1.320524 9.664358 0.639707 29 6 0 0.356073 10.420161 -0.004196 30 6 0 -0.768275 10.795792 0.725982 31 6 0 -0.876062 10.404028 2.049448 32 1 0 3.929746 12.160069 6.114731 33 1 0 0.778453 12.652798 3.433265 34 1 0 0.937664 7.988854 5.327700 35 1 0 -2.197332 8.994774 4.180198 36 1 0 -2.693919 7.167589 9.026524 37 1 0 -1.000798 6.734701 10.523428 38 1 0 0.624990 5.641396 11.995022 39 1 0 3.162584 4.847805 8.610374 40 1 0 1.516089 5.932775 7.129893 41 1 0 1.990272 8.679716 2.421418 42 1 0 0.478640 10.706302 -1.040619 43 1 0 -1.557686 11.386421 0.279066 44 1 0 -0.950248 11.104835 4.832613 45 1 0 -0.217560 10.163980 6.134390 46 1 0 -0.529837 6.478635 3.643812 47 1 0 -2.298612 6.551823 3.676453 48 1 0 -1.404395 7.429132 2.430136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.957434 0.000000 3 F 8.755971 5.440638 0.000000 4 O 4.657221 4.275306 4.804166 0.000000 5 N 5.442216 3.911267 5.652887 2.899502 0.000000 6 N 5.949846 5.233570 6.287673 3.195344 1.360350 7 N 7.625490 5.342819 5.779234 4.596105 2.195798 8 N 2.563341 5.331424 7.439461 2.798980 4.480030 9 N 9.363429 12.797500 13.180135 9.066219 10.361440 10 C 7.225338 5.885455 6.306181 4.189066 2.096852 11 C 6.588247 4.030197 5.333857 3.874881 1.349177 12 C 4.073387 3.054945 5.863844 2.437284 1.456019 13 C 4.045482 2.905375 4.900291 1.416728 2.530322 14 C 2.859625 3.031864 5.910091 2.457123 3.877806 15 C 3.745852 3.797251 5.634791 3.012473 5.112568 16 C 1.749366 4.278433 7.191714 2.950190 4.308956 17 C 1.724910 6.400810 9.563528 5.002485 5.964562 18 C 2.553808 6.426131 8.812944 4.109296 5.433808 19 C 8.209733 11.684589 12.285334 8.036464 9.360432 20 C 3.997610 7.722334 9.509153 4.794125 6.183754 21 C 4.714266 8.829403 10.873304 6.120154 7.186896 22 C 6.089988 10.060039 11.669429 7.011881 8.118291 23 C 6.786094 10.323796 11.247157 6.821757 8.181871 24 C 6.317345 9.400735 9.934948 5.662675 7.316470 25 C 5.001502 8.073132 8.996293 4.520597 6.272205 26 C 5.290477 2.385362 3.639511 2.371537 3.049672 27 C 6.452105 3.634714 2.356603 2.657165 3.702402 28 C 7.621106 4.080193 1.360446 4.040405 4.716458 29 C 7.879025 3.624626 2.361026 4.962696 5.192403 30 C 6.964742 2.347895 3.618955 4.815130 4.746238 31 C 5.643979 1.367790 4.073237 3.703037 3.711386 32 H 8.015398 6.960777 6.970213 4.927584 3.137417 33 H 6.770027 3.411230 5.120086 4.340423 2.139530 34 H 4.128505 4.824157 5.735226 0.975720 3.325837 35 H 2.836251 2.325541 6.278565 3.369916 4.120638 36 H 2.453015 7.304783 10.640430 6.062133 6.873268 37 H 4.438141 8.848600 11.410482 6.621526 7.425273 38 H 6.781588 10.925846 12.719164 8.030702 8.964521 39 H 7.140542 9.831183 9.765508 5.847566 7.647371 40 H 4.951149 7.443639 7.982961 3.674181 5.767539 41 H 6.590210 4.525617 2.588317 2.257105 3.821394 42 H 8.911748 4.508873 2.603458 6.004386 6.159492 43 H 7.407481 2.555270 4.516172 5.784292 5.470938 44 H 4.104745 2.371209 6.213547 3.375855 2.075401 45 H 3.485605 3.896141 6.788587 2.719518 2.047725 46 H 4.244772 4.653949 5.507096 2.707824 5.283060 47 H 3.494506 4.362634 6.614737 3.992590 6.002181 48 H 4.635483 3.434509 4.931536 3.412366 5.308292 6 7 8 9 10 6 N 0.000000 7 N 2.260127 0.000000 8 N 4.590497 6.558598 0.000000 9 N 9.430667 11.548600 7.643766 0.000000 10 C 1.321674 1.361971 5.887994 10.256209 0.000000 11 C 2.208773 1.323718 5.769270 11.562590 2.098183 12 C 2.454581 3.617457 3.438226 10.162668 3.496183 13 C 3.371560 4.471062 3.014121 10.080533 4.371442 14 C 4.681262 5.948290 2.487697 10.072703 5.804073 15 C 5.858560 7.026152 3.182927 10.375839 6.912954 16 C 4.789012 6.487999 1.303042 8.904215 6.062066 17 C 6.090450 8.083995 2.309395 7.762688 7.404725 18 C 5.370304 7.479544 1.384283 6.866729 6.679852 19 C 8.495884 10.662300 6.504124 1.156678 9.399232 20 C 5.808367 8.034165 2.472103 5.393389 7.043176 21 C 6.716891 8.966554 3.746457 4.828751 7.909256 22 C 7.469668 9.726088 4.893098 3.506097 8.564212 23 C 7.429146 9.648111 5.107405 2.585287 8.441236 24 C 6.616142 8.786160 4.264914 3.506858 7.631728 25 C 5.758744 7.943376 2.881477 4.830729 6.895151 26 C 4.097575 4.437825 4.469179 11.412649 4.741651 27 C 4.486541 4.584341 5.217644 11.564010 4.897340 28 C 5.563618 5.162126 6.561567 12.871128 5.739787 29 C 6.248528 5.597871 7.248022 13.975293 6.393990 30 C 5.976007 5.472741 6.734858 13.861593 6.274262 31 C 4.966882 4.909022 5.415058 12.648760 5.493975 32 H 2.101328 2.154526 6.522333 10.017585 1.079507 33 H 3.237784 2.146416 6.244541 12.479964 3.154325 34 H 3.399109 5.157785 1.951335 8.210533 4.545824 35 H 5.120552 6.146848 3.324289 10.963729 6.178903 36 H 6.939545 8.952742 3.352047 7.720083 8.235766 37 H 7.056839 9.262715 4.089021 5.628297 8.267950 38 H 8.289465 10.532701 5.849010 3.490862 9.352947 39 H 6.889743 8.954250 4.900318 3.492545 7.796650 40 H 5.349497 7.424769 2.535224 5.639985 6.463693 41 H 4.291396 4.670556 4.959406 10.752078 4.724021 42 H 7.192455 6.323754 8.317099 14.970372 7.216956 43 H 6.762059 6.123845 7.497187 14.779642 7.025915 44 H 3.261352 3.961554 4.123329 11.076759 4.122413 45 H 2.524461 4.190378 2.831193 9.332470 3.755483 46 H 5.815684 7.116725 3.009979 9.654691 6.861427 47 H 6.743672 7.995875 3.471801 10.545007 7.857318 48 H 6.194462 7.030597 4.191484 11.341622 7.109915 11 12 13 14 15 11 C 0.000000 12 C 2.538075 0.000000 13 C 3.419627 1.562275 0.000000 14 C 4.824973 2.552916 1.575761 0.000000 15 C 5.946775 3.942798 2.589509 1.542371 0.000000 16 C 5.493239 2.989470 2.541681 1.510690 2.495453 17 C 7.251682 4.809172 4.843602 3.930670 4.700178 18 C 6.767803 4.443275 4.312628 3.687249 4.367347 19 C 10.594911 9.087651 9.001157 8.947349 9.281332 20 C 7.527731 5.449255 5.336924 4.952999 5.496151 21 C 8.527610 6.502580 6.589234 6.171277 6.787325 22 C 9.434921 7.594362 7.661542 7.370646 7.902495 23 C 9.459479 7.792940 7.699691 7.570793 7.954049 24 C 8.569052 6.940895 6.662665 6.621294 6.891534 25 C 7.563969 5.729680 5.401164 5.257066 5.582578 26 C 3.348192 2.540009 1.533034 2.557803 3.016539 27 C 3.793400 3.608171 2.544304 3.645713 3.698152 28 C 4.456017 4.750914 3.816506 4.789132 4.674927 29 C 4.753349 5.124404 4.369449 5.151738 5.102067 30 C 4.398408 4.435780 3.865121 4.447402 4.629028 31 C 3.696307 3.148482 2.576724 3.151472 3.612470 32 H 3.140423 4.481581 5.304140 6.717882 7.784999 33 H 1.078609 2.875393 3.606709 4.883923 5.937349 34 H 4.486157 2.707869 1.945748 2.485001 3.096798 35 H 4.911535 2.730171 2.171540 1.090778 2.152247 36 H 8.153690 5.755506 5.896588 4.963400 5.699130 37 H 8.755197 6.652674 6.881816 6.341593 7.066832 38 H 10.271059 8.454758 8.621981 8.299778 8.877342 39 H 8.827838 7.394951 6.999510 7.092221 7.229970 40 H 7.008218 5.235254 4.682585 4.634379 4.818150 41 H 4.091819 3.844346 2.736934 3.887365 3.868807 42 H 5.584466 6.171493 5.451329 6.200107 6.060875 43 H 5.032072 5.117303 4.713039 5.120001 5.330086 44 H 2.733396 1.089141 2.194351 2.805472 4.225690 45 H 3.310033 1.088428 2.179330 2.740466 4.202379 46 H 6.177729 4.279679 2.835685 2.183945 1.090865 47 H 6.879623 4.721626 3.532959 2.172060 1.091731 48 H 5.920455 4.258827 2.851540 2.182295 1.091062 16 17 18 19 20 16 C 0.000000 17 C 2.442846 0.000000 18 C 2.237424 1.371082 0.000000 19 C 7.756847 6.619743 5.710058 0.000000 20 C 3.607201 2.538907 1.473425 4.236712 0.000000 21 C 4.737984 3.029906 2.507878 3.720430 1.404925 22 C 5.994944 4.409574 3.781146 2.454247 2.428564 23 C 6.344587 5.216209 4.281460 1.428609 2.808104 24 C 5.557211 4.953535 3.773415 2.454077 2.428662 25 C 4.171797 3.773175 2.494729 3.721690 1.404021 26 C 3.892363 6.282922 5.801385 10.361768 6.816840 27 C 4.896839 7.269145 6.589454 10.578512 7.409991 28 C 6.148652 8.560037 7.938005 11.906504 8.784265 29 C 6.611783 9.034752 8.599242 12.971317 9.597173 30 C 5.910142 8.269692 8.019021 12.806135 9.155905 31 C 4.571592 6.910202 6.671481 11.572618 7.833804 32 H 6.856098 8.010841 7.205139 9.249162 7.367939 33 H 5.760547 7.659691 7.301224 11.482949 8.203597 34 H 2.444510 4.208124 3.202106 7.153720 3.820630 35 H 2.116788 4.264960 4.338482 9.824473 5.713838 36 H 3.498758 1.078050 2.214113 6.616775 2.943707 37 H 4.848326 2.740108 2.734079 4.581696 2.163565 38 H 6.880224 5.067408 4.651220 2.677447 3.408818 39 H 6.194573 5.891051 4.640002 2.677518 3.408962 40 H 3.795198 4.049415 2.697824 4.590923 2.152955 41 H 4.912282 7.163657 6.307760 9.809538 6.940658 42 H 7.673493 10.099349 9.671951 13.982430 10.662657 43 H 6.557136 8.835027 8.724662 13.705877 9.937106 44 H 3.379250 5.133325 5.039906 9.984047 6.188201 45 H 2.577432 3.950915 3.600703 8.245303 4.570218 46 H 2.786302 4.830758 4.216664 8.597415 5.109293 47 H 2.699282 4.507598 4.408641 9.442064 5.591005 48 H 3.448883 5.731098 5.423320 10.262871 6.545237 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 2.414545 1.404019 0.000000 24 C 2.789909 2.427244 1.402517 0.000000 25 C 2.415240 2.790410 2.414867 1.387363 0.000000 26 C 8.099437 9.144997 9.099989 7.983162 6.766759 27 C 8.749950 9.660855 9.416012 8.187392 7.098210 28 C 10.129019 11.039393 10.768236 9.516172 8.451684 29 C 10.909081 11.918668 11.770781 10.569858 9.423978 30 C 10.404738 11.515349 11.530003 10.421756 9.185380 31 C 9.056248 10.191077 10.268268 9.213013 7.944632 32 H 8.139471 8.637045 8.424744 7.675757 7.118089 33 H 9.235772 10.224182 10.298628 9.385604 8.302904 34 H 5.156121 6.053349 5.901082 4.778378 3.583221 35 H 6.821425 8.093206 8.424199 7.562362 6.184247 36 H 2.930125 4.254123 5.285197 5.299341 4.302310 37 H 1.082687 2.129514 3.388747 3.872405 3.402772 38 H 2.144932 1.082670 2.159025 3.408585 3.873063 39 H 3.872716 3.408844 2.157592 1.082810 2.146417 40 H 3.396475 3.871981 3.393749 2.139381 1.081578 41 H 8.295355 9.091772 8.717725 7.440122 6.452715 42 H 11.982045 12.979995 12.802036 11.579939 10.456524 43 H 11.142238 12.305108 12.400849 11.336083 10.066540 44 H 7.165082 8.336908 8.658012 7.872807 6.621713 45 H 5.522882 6.632307 6.934304 6.204616 5.003747 46 H 6.464596 7.451192 7.333381 6.176590 4.948622 47 H 6.785621 7.940741 8.100549 7.137557 5.828287 48 H 7.851596 8.954415 8.957672 7.844122 6.562484 26 27 28 29 30 26 C 0.000000 27 C 1.398718 0.000000 28 C 2.409254 1.384302 0.000000 29 C 2.836494 2.433056 1.384201 0.000000 30 C 2.450347 2.787967 2.377113 1.392270 0.000000 31 C 1.396107 2.376682 2.712835 2.394968 1.384435 32 H 5.718534 5.742079 6.558392 7.296552 7.278136 33 H 3.174239 3.712584 4.126570 4.120583 3.629080 34 H 3.209712 3.611652 4.993113 5.888855 5.653754 35 H 2.793220 4.076197 5.035745 5.104973 4.149394 36 H 7.331785 8.341383 9.627476 10.071523 9.261261 37 H 8.407203 9.198788 10.566899 11.236306 10.608320 38 H 10.123967 10.685080 12.066945 12.918596 12.469973 39 H 8.199788 8.219978 9.493361 10.636657 10.629856 40 H 5.943199 6.159596 7.489023 8.507496 8.359265 41 H 2.150306 1.080273 2.143030 3.403433 3.868056 42 H 3.918472 3.408133 2.148932 1.082160 2.164182 43 H 3.415594 3.869929 3.373375 2.162492 1.082473 44 H 2.780270 4.033800 4.981149 5.056676 4.122261 45 H 3.477915 4.499181 5.727728 6.170650 5.472965 46 H 3.354071 3.695876 4.753663 5.443200 5.216169 47 H 4.021077 4.759836 5.657548 5.963101 5.390592 48 H 2.682277 3.233693 3.953107 4.239278 3.826642 31 32 33 34 35 31 C 0.000000 32 H 6.534982 0.000000 33 H 3.115981 4.166976 0.000000 34 H 4.457534 5.193362 5.036527 0.000000 35 H 2.876081 7.162583 4.774342 3.486666 0.000000 36 H 7.903083 8.790696 8.569098 5.248254 5.203084 37 H 9.235142 8.554618 9.405319 5.685606 6.839312 38 H 11.128803 9.380423 11.067384 7.075415 8.960029 39 H 9.498844 7.764404 9.664598 5.058894 8.096451 40 H 7.178120 6.755404 7.705055 2.794626 5.645001 41 H 3.365633 5.432769 4.275245 3.167293 4.552866 42 H 3.387492 8.076051 4.888187 6.939071 6.111225 43 H 2.136343 8.047698 4.124346 6.577153 4.620384 44 H 2.871000 5.154773 2.709755 3.676773 2.536379 45 H 4.144635 4.602707 3.805566 2.591614 3.017516 46 H 4.250950 7.633611 6.314764 2.696257 3.065812 47 H 4.417044 8.728692 6.837351 3.907065 2.496403 48 H 3.045336 8.025651 5.749590 3.767547 2.478447 36 37 38 39 40 36 H 0.000000 37 H 2.301037 0.000000 38 H 4.707059 2.450325 0.000000 39 H 6.312939 4.955189 4.304068 0.000000 40 H 4.779764 4.300452 4.954638 2.465751 0.000000 41 H 8.237450 8.852804 10.136531 7.372993 5.471769 42 H 11.132608 12.316230 13.985800 11.604620 9.519459 43 H 9.777913 11.264794 13.230004 11.595048 9.280311 44 H 6.010922 7.175375 9.144979 8.386733 6.173372 45 H 4.845116 5.624684 7.450548 6.768869 4.679708 46 H 5.842217 6.900470 8.472149 6.400025 4.078791 47 H 5.399879 6.971286 8.864249 7.554596 5.182800 48 H 6.726337 8.133049 9.939891 8.106533 5.732017 41 42 43 44 45 41 H 0.000000 42 H 4.286932 0.000000 43 H 4.950145 2.520070 0.000000 44 H 4.510180 6.057673 4.602506 0.000000 45 H 4.567682 7.229077 6.129855 1.765407 0.000000 46 H 3.562296 6.390155 6.038572 4.794968 4.458953 47 H 4.949502 6.871942 5.955212 4.887199 4.839412 48 H 3.617707 5.131452 4.506744 4.414628 4.754942 46 47 48 46 H 0.000000 47 H 1.770589 0.000000 48 H 1.772372 1.767088 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): 0.2258129 0.0705238 0.0648681 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 3100.6773227084 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.006713 -0.000664 0.001655 Rot= 1.000000 0.000050 -0.000083 0.000160 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3262 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2418 576. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82385567 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000054000 0.000016107 0.000031483 2 9 0.000019292 0.000004287 -0.000013416 3 9 0.000037105 -0.000011323 -0.000023910 4 8 0.000035907 0.000004932 -0.000085019 5 7 -0.000038613 0.000122497 0.000009373 6 7 0.000035486 -0.000004538 0.000016643 7 7 0.000043345 0.000030942 -0.000022002 8 7 -0.000113464 0.000064258 -0.000008918 9 7 -0.000013403 0.000013148 -0.000016473 10 6 -0.000045281 -0.000038915 0.000020407 11 6 0.000007311 -0.000097134 0.000016260 12 6 -0.000025559 -0.000105896 -0.000032204 13 6 -0.000063722 0.000057724 -0.000062051 14 6 0.000010050 0.000003013 0.000010774 15 6 -0.000012096 0.000003937 0.000015566 16 6 0.000203652 -0.000092761 -0.000026792 17 6 -0.000008147 0.000008055 -0.000055057 18 6 0.000026476 -0.000036683 0.000072712 19 6 0.000034532 -0.000034714 0.000037546 20 6 0.000013377 0.000004579 -0.000019524 21 6 0.000009302 -0.000020562 -0.000048266 22 6 0.000042072 -0.000010958 -0.000037281 23 6 -0.000018758 0.000009674 0.000006013 24 6 -0.000018353 0.000003551 0.000030080 25 6 -0.000045025 0.000039524 0.000025274 26 6 -0.000023435 -0.000020862 0.000027725 27 6 0.000022961 -0.000001070 -0.000016815 28 6 -0.000068741 0.000010196 0.000072232 29 6 0.000035387 0.000002707 -0.000033326 30 6 0.000009543 -0.000003093 -0.000004665 31 6 -0.000027000 -0.000002861 0.000052294 32 1 0.000006073 0.000011508 -0.000005873 33 1 -0.000006861 0.000020118 0.000003042 34 1 -0.000024702 -0.000004029 0.000049225 35 1 0.000015378 0.000046853 -0.000001315 36 1 0.000005460 0.000008603 0.000002076 37 1 -0.000007410 -0.000004011 -0.000000806 38 1 0.000014399 -0.000005897 -0.000004638 39 1 -0.000005912 0.000000421 0.000011176 40 1 -0.000001667 0.000000876 -0.000004440 41 1 0.000005084 -0.000003250 -0.000006288 42 1 -0.000009910 0.000002501 0.000006363 43 1 -0.000003452 0.000002149 -0.000001723 44 1 -0.000011533 0.000028862 -0.000009142 45 1 0.000030423 -0.000006797 0.000020834 46 1 0.000003361 0.000002924 0.000000864 47 1 -0.000015036 -0.000018199 -0.000002515 48 1 -0.000003895 -0.000000393 0.000004497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203652 RMS 0.000037218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102439 RMS 0.000019716 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= -8.77D-07 DEPred=-7.02D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 3.82D-01 ITU= 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00232 0.00291 0.00546 0.00731 Eigenvalues --- 0.00838 0.01002 0.01258 0.01527 0.01594 Eigenvalues --- 0.01761 0.01839 0.01985 0.02038 0.02055 Eigenvalues --- 0.02114 0.02119 0.02141 0.02154 0.02158 Eigenvalues --- 0.02161 0.02186 0.02188 0.02193 0.02203 Eigenvalues --- 0.02228 0.02236 0.02259 0.02273 0.02284 Eigenvalues --- 0.02322 0.02419 0.02467 0.02501 0.02746 Eigenvalues --- 0.03721 0.04318 0.04501 0.04985 0.05236 Eigenvalues --- 0.05411 0.05478 0.05586 0.05810 0.06096 Eigenvalues --- 0.06892 0.08064 0.08645 0.09730 0.12827 Eigenvalues --- 0.15705 0.15864 0.15942 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16020 0.16065 0.16139 0.16710 0.18068 Eigenvalues --- 0.18196 0.19343 0.20574 0.22032 0.22101 Eigenvalues --- 0.22379 0.22863 0.22951 0.23597 0.23694 Eigenvalues --- 0.24239 0.24495 0.24680 0.24967 0.24998 Eigenvalues --- 0.25015 0.25036 0.25390 0.25726 0.26629 Eigenvalues --- 0.26815 0.27925 0.28392 0.28815 0.29428 Eigenvalues --- 0.30529 0.32092 0.33434 0.34582 0.34707 Eigenvalues --- 0.34757 0.34855 0.35042 0.35270 0.35525 Eigenvalues --- 0.35620 0.35647 0.35670 0.35693 0.35760 Eigenvalues --- 0.35857 0.35945 0.36149 0.36251 0.36660 Eigenvalues --- 0.37248 0.37548 0.41280 0.41484 0.42173 Eigenvalues --- 0.42575 0.42814 0.43674 0.45192 0.46033 Eigenvalues --- 0.46333 0.46405 0.46704 0.46979 0.47284 Eigenvalues --- 0.47889 0.48240 0.49093 0.49696 0.50988 Eigenvalues --- 0.51365 0.53096 0.53713 0.54894 0.59611 Eigenvalues --- 0.63475 0.67289 1.31729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.76569616D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16256 -0.58144 -0.18016 -0.58922 -0.20534 RFO-DIIS coefs: 0.07091 0.26544 0.13547 -0.05814 -0.02008 Iteration 1 RMS(Cart)= 0.00789748 RMS(Int)= 0.00002972 Iteration 2 RMS(Cart)= 0.00004912 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30582 0.00005 0.00034 0.00001 0.00035 3.30617 R2 3.25961 -0.00002 -0.00016 -0.00003 -0.00019 3.25942 R3 2.58475 -0.00002 0.00003 -0.00003 0.00000 2.58475 R4 2.57087 0.00005 -0.00028 0.00009 -0.00020 2.57067 R5 2.67723 0.00000 0.00015 -0.00024 -0.00009 2.67714 R6 1.84384 0.00005 -0.00008 0.00003 -0.00005 1.84380 R7 2.57069 0.00003 -0.00027 0.00026 -0.00001 2.57068 R8 2.54957 -0.00004 0.00030 -0.00021 0.00009 2.54966 R9 2.75148 0.00002 0.00009 0.00001 0.00010 2.75158 R10 2.49760 -0.00002 -0.00015 0.00004 -0.00011 2.49749 R11 2.57375 0.00001 0.00031 -0.00011 0.00019 2.57394 R12 2.50146 0.00003 -0.00035 0.00027 -0.00008 2.50138 R13 2.46239 -0.00008 -0.00008 -0.00006 -0.00014 2.46225 R14 2.61592 0.00002 0.00001 0.00009 0.00010 2.61602 R15 2.18580 -0.00002 0.00018 -0.00009 0.00009 2.18589 R16 2.03997 0.00000 -0.00011 0.00009 -0.00002 2.03995 R17 2.03828 0.00001 -0.00007 0.00005 -0.00001 2.03826 R18 2.95227 -0.00002 -0.00006 0.00008 0.00003 2.95230 R19 2.05818 0.00003 -0.00009 0.00006 -0.00003 2.05815 R20 2.05683 0.00002 -0.00008 0.00004 -0.00003 2.05680 R21 2.97776 -0.00005 0.00065 -0.00031 0.00034 2.97810 R22 2.89702 -0.00006 -0.00015 -0.00002 -0.00017 2.89685 R23 2.91466 0.00000 -0.00005 -0.00003 -0.00008 2.91458 R24 2.85479 0.00000 -0.00028 0.00027 -0.00000 2.85479 R25 2.06127 0.00002 -0.00013 0.00005 -0.00008 2.06119 R26 2.06144 0.00000 -0.00005 0.00002 -0.00004 2.06140 R27 2.06307 0.00002 0.00000 0.00003 0.00003 2.06310 R28 2.06181 -0.00000 -0.00009 0.00007 -0.00002 2.06179 R29 2.59097 -0.00000 0.00008 -0.00002 0.00006 2.59103 R30 2.03722 -0.00000 -0.00007 0.00003 -0.00004 2.03718 R31 2.78437 -0.00001 0.00020 -0.00011 0.00009 2.78446 R32 2.69968 0.00004 -0.00024 0.00012 -0.00012 2.69956 R33 2.65492 -0.00003 0.00017 -0.00006 0.00011 2.65503 R34 2.65321 -0.00005 0.00015 -0.00008 0.00007 2.65329 R35 2.61879 0.00002 0.00005 -0.00008 -0.00003 2.61876 R36 2.04598 0.00001 -0.00012 0.00004 -0.00007 2.04591 R37 2.65321 -0.00006 0.00008 -0.00005 0.00003 2.65324 R38 2.04595 -0.00001 -0.00008 0.00004 -0.00004 2.04591 R39 2.65037 -0.00003 0.00001 -0.00005 -0.00003 2.65034 R40 2.62174 0.00003 0.00012 -0.00006 0.00006 2.62180 R41 2.04621 -0.00001 -0.00007 0.00003 -0.00004 2.04618 R42 2.04389 0.00000 -0.00008 0.00002 -0.00006 2.04383 R43 2.64319 0.00001 0.00002 0.00002 0.00003 2.64323 R44 2.63826 -0.00001 -0.00027 0.00012 -0.00015 2.63811 R45 2.61595 -0.00004 -0.00001 -0.00002 -0.00003 2.61593 R46 2.04142 0.00000 0.00008 -0.00004 0.00005 2.04147 R47 2.61576 -0.00001 0.00022 -0.00008 0.00014 2.61590 R48 2.63101 0.00001 -0.00019 0.00006 -0.00013 2.63088 R49 2.04499 -0.00001 0.00008 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Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.049167 0.001800 NO RMS Displacement 0.007900 0.001200 NO Predicted change in Energy=-8.497880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934237 8.073074 6.759775 2 9 0 -1.996306 10.800723 2.726875 3 9 0 2.425367 9.285046 -0.057429 4 8 0 1.113625 8.454803 4.488568 5 7 0 1.105909 11.298103 5.057364 6 7 0 2.116168 11.112242 5.949199 7 7 0 2.621643 12.796564 4.529283 8 7 0 -0.480257 7.372452 6.518885 9 7 0 3.720984 4.029140 11.959522 10 6 0 2.997433 12.029369 5.590149 11 6 0 1.429611 12.308681 4.224084 12 6 0 -0.097824 10.479902 5.098807 13 6 0 -0.037959 9.219248 4.177981 14 6 0 -1.340078 8.360645 4.403555 15 6 0 -1.394858 7.127308 3.479080 16 6 0 -1.450961 7.920839 5.844546 17 6 0 -2.151034 7.344478 8.112815 18 6 0 -0.848109 7.041612 7.811796 19 6 0 2.952491 4.539871 11.261967 20 6 0 0.131152 6.405614 8.710505 21 6 0 -0.108416 6.300728 10.090932 22 6 0 0.809810 5.689467 10.929760 23 6 0 2.002114 5.169570 10.401148 24 6 0 2.256671 5.273373 9.025856 25 6 0 1.329277 5.885638 8.195233 26 6 0 0.087248 9.639506 2.709096 27 6 0 1.210159 9.269732 1.961569 28 6 0 1.319129 9.662301 0.638592 29 6 0 0.355062 10.419010 -0.004980 30 6 0 -0.768605 10.795776 0.725531 31 6 0 -0.876355 10.404226 2.049120 32 1 0 3.934575 12.152677 6.111566 33 1 0 0.780603 12.654017 3.434836 34 1 0 0.936687 7.988431 5.327121 35 1 0 -2.198255 8.996222 4.181574 36 1 0 -2.693727 7.171391 9.028060 37 1 0 -1.013863 6.709775 10.521015 38 1 0 0.613060 5.618115 11.991985 39 1 0 3.175190 4.873823 8.614617 40 1 0 1.528027 5.958035 7.134571 41 1 0 1.988328 8.676986 2.419988 42 1 0 0.477508 10.705004 -1.041479 43 1 0 -1.557497 11.387223 0.278804 44 1 0 -0.948229 11.105758 4.831768 45 1 0 -0.216684 10.164239 6.133633 46 1 0 -0.533610 6.478438 3.643886 47 1 0 -2.302276 6.553732 3.677863 48 1 0 -1.408050 7.430100 2.430970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958233 0.000000 3 F 8.756056 5.440663 0.000000 4 O 4.657176 4.275344 4.803755 0.000000 5 N 5.442591 3.911816 5.652829 2.899645 0.000000 6 N 5.949804 5.233818 6.286003 3.193825 1.360345 7 N 7.625894 5.343922 5.779897 4.596375 2.195837 8 N 2.563381 5.332052 7.439662 2.798951 4.479140 9 N 9.363906 12.797793 13.179920 9.066420 10.359355 10 C 7.225304 5.886029 6.305055 4.188047 2.096777 11 C 6.588875 4.031436 5.335284 3.875845 1.349224 12 C 4.073927 3.055032 5.863526 2.437421 1.456071 13 C 4.045714 2.905494 4.900103 1.416681 2.530491 14 C 2.859338 3.032470 5.910455 2.456980 3.878012 15 C 3.745280 3.797569 5.635322 3.012274 5.112763 16 C 1.749551 4.279136 7.191682 2.949728 4.308498 17 C 1.724812 6.401400 9.563584 5.002598 5.964446 18 C 2.553937 6.426951 8.813248 4.109666 5.433489 19 C 8.210166 11.684891 12.285084 8.036608 9.358455 20 C 3.997797 7.723140 9.509533 4.794703 6.183206 21 C 4.714136 8.834219 10.877290 6.125350 7.196190 22 C 6.090012 10.064122 11.672898 7.016292 8.125855 23 C 6.786568 10.324327 11.247139 6.822080 8.180350 24 C 6.318147 9.397690 9.931166 5.658184 7.305516 25 C 5.002297 8.069728 8.992432 4.515139 6.260263 26 C 5.290661 2.385359 3.639520 2.371390 3.050078 27 C 6.452193 3.634700 2.356548 2.656906 3.702581 28 C 7.621395 4.080323 1.360341 4.040123 4.716658 29 C 7.879392 3.624592 2.361098 4.962408 5.192678 30 C 6.965284 2.347904 3.618948 4.814913 4.746674 31 C 5.644415 1.367791 4.073264 3.702860 3.711862 32 H 8.015230 6.961268 6.968323 4.926069 3.137353 33 H 6.770546 3.412788 5.123586 4.342194 2.139375 34 H 4.128403 4.824180 5.735047 0.975696 3.324956 35 H 2.835665 2.326619 6.279366 3.369855 4.121063 36 H 2.452752 7.305025 10.640431 6.062183 6.872657 37 H 4.437719 8.857182 11.417697 6.630366 7.442962 38 H 6.781310 10.932085 12.724749 8.037328 8.977424 39 H 7.141480 9.825376 9.758356 5.839328 7.629374 40 H 4.952340 7.436419 7.974904 3.661545 5.745372 41 H 6.590153 4.525676 2.588114 2.256877 3.821606 42 H 8.912162 4.508814 2.603610 6.004120 6.159751 43 H 7.408238 2.555306 4.516127 5.784124 5.471409 44 H 4.105924 2.371094 6.212921 3.375883 2.075421 45 H 3.485702 3.895917 6.788422 2.719951 2.047744 46 H 4.244367 4.654303 5.507479 2.707930 5.283475 47 H 3.493703 4.362904 6.615368 3.992455 6.002317 48 H 4.634784 3.434342 4.932346 3.412120 5.308426 6 7 8 9 10 6 N 0.000000 7 N 2.260223 0.000000 8 N 4.588244 6.557536 0.000000 9 N 9.427075 11.544900 7.643867 0.000000 10 C 1.321616 1.362073 5.885894 10.251639 0.000000 11 C 2.208812 1.323675 5.768887 11.560198 2.098146 12 C 2.454543 3.617565 3.437894 10.161940 3.496124 13 C 3.370593 4.471474 3.014317 10.080637 4.370882 14 C 4.680377 5.948816 2.488059 10.073178 5.803581 15 C 5.857345 7.026782 3.183866 10.377302 6.912239 16 C 4.787527 6.487581 1.302969 8.904340 6.060772 17 C 6.089851 8.083649 2.309306 7.763325 7.403970 18 C 5.369006 7.478873 1.384337 6.866967 6.678446 19 C 8.492408 10.658868 6.504161 1.156724 9.394899 20 C 5.806672 8.033019 2.472205 5.393574 7.041222 21 C 6.727064 8.976694 3.747850 4.828669 7.919639 22 C 7.477904 9.734458 4.894133 3.505999 8.572719 23 C 7.426184 9.645395 5.107526 2.585270 8.437607 24 C 6.601360 8.772159 4.264014 3.506953 7.615530 25 C 5.742931 7.929079 2.880134 4.830809 6.878564 26 C 4.096796 4.438834 4.469461 11.412740 4.741423 27 C 4.485185 4.585192 5.217883 11.564044 4.896585 28 C 5.562387 5.163102 6.561938 12.871087 5.739132 29 C 6.247745 5.599079 7.248453 13.975306 6.393814 30 C 5.975682 5.474072 6.735372 13.861686 6.274497 31 C 4.966598 4.910242 5.415472 12.648847 5.494199 32 H 2.101302 2.154530 6.519754 10.011796 1.079497 33 H 3.237720 2.146524 6.244681 12.478166 3.154346 34 H 3.396520 5.156914 1.951271 8.210788 4.543682 35 H 5.120183 6.147756 3.324329 10.963839 6.178935 36 H 6.938644 8.951800 3.351990 7.721122 8.234591 37 H 7.076744 9.282605 4.091568 5.627955 8.288668 38 H 8.304217 10.547818 5.850459 3.490714 9.368721 39 H 6.866137 8.931191 4.898727 3.492817 7.770511 40 H 5.321359 7.399256 2.532360 5.640022 6.434710 41 H 4.289772 4.671309 4.959503 10.752083 4.722996 42 H 7.191706 6.324976 8.317590 14.970415 7.216818 43 H 6.762013 6.125196 7.497829 14.779815 7.026389 44 H 3.261782 3.961604 4.123461 11.076324 4.122675 45 H 2.524861 4.190367 2.830541 9.331969 3.755614 46 H 5.814458 7.117461 3.011267 9.656627 6.860688 47 H 6.742524 7.996427 3.472962 10.546996 7.856613 48 H 6.193239 7.031378 4.192275 11.343140 7.109288 11 12 13 14 15 11 C 0.000000 12 C 2.538234 0.000000 13 C 3.420597 1.562290 0.000000 14 C 4.826010 2.553002 1.575943 0.000000 15 C 5.948049 3.942803 2.589566 1.542328 0.000000 16 C 5.493337 2.989299 2.541629 1.510688 2.495650 17 C 7.251659 4.809449 4.843838 3.930502 4.700049 18 C 6.767695 4.443543 4.313125 3.687544 4.367918 19 C 10.592704 9.086965 9.001234 8.947753 9.282652 20 C 7.527295 5.449460 5.337500 4.953431 5.497032 21 C 8.537033 6.510524 6.594369 6.173046 6.786365 22 C 9.442682 7.600795 7.665806 7.372148 7.901936 23 C 9.457842 7.792572 7.699974 7.571283 7.955325 24 C 8.557839 6.933492 6.658615 6.620689 6.894743 25 C 7.552190 5.721165 5.396351 5.256228 5.586122 26 C 3.349869 2.539928 1.532945 2.558112 3.016729 27 C 3.795042 3.607990 2.544176 3.646018 3.698505 28 C 4.457723 4.750762 3.816446 4.789639 4.675498 29 C 4.755050 5.124203 4.369332 5.152237 5.102567 30 C 4.400103 4.435681 3.865061 4.447955 4.629458 31 C 3.697959 3.148401 2.576651 3.151924 3.612730 32 H 3.140345 4.481528 5.303280 6.717050 7.783776 33 H 1.078602 2.875276 3.608316 4.885565 5.939621 34 H 4.486003 2.707354 1.945602 2.484990 3.097239 35 H 4.912800 2.730280 2.171780 1.090734 2.152158 36 H 8.153027 5.755344 5.896616 4.963138 5.699139 37 H 8.773235 6.667333 6.890858 6.344691 7.064584 38 H 10.284489 8.465119 8.628479 8.301837 8.875751 39 H 8.809139 7.382523 6.992194 7.090741 7.234450 40 H 6.986510 5.218716 4.672178 4.632171 4.824218 41 H 4.093426 3.844295 2.736865 3.887531 3.868996 42 H 5.586093 6.171287 5.451233 6.200648 6.061445 43 H 5.033601 5.117256 4.713035 5.120647 5.330581 44 H 2.733208 1.089126 2.194298 2.805807 4.225790 45 H 3.309879 1.088410 2.179340 2.740097 4.202106 46 H 6.179207 4.280002 2.836012 2.184077 1.090845 47 H 6.880755 4.721600 3.533020 2.171956 1.091747 48 H 5.921835 4.258560 2.851359 2.182115 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442814 0.000000 18 C 2.237531 1.371114 0.000000 19 C 7.756919 6.620344 5.710250 0.000000 20 C 3.607313 2.539109 1.473473 4.236852 0.000000 21 C 4.739091 3.028968 2.508090 3.720363 1.404981 22 C 5.995792 4.409177 3.781362 2.454183 2.428691 23 C 6.344749 5.216832 4.281712 1.428547 2.808305 24 C 5.556650 4.954895 3.773629 2.454054 2.428837 25 C 4.171031 3.774596 2.494857 3.721663 1.404060 26 C 3.892422 6.283092 5.801853 10.361830 6.817397 27 C 4.896793 7.269253 6.589851 10.578503 7.410503 28 C 6.148824 8.560277 7.938500 11.906438 8.784821 29 C 6.612074 9.035035 8.599792 12.971315 9.597768 30 C 5.910599 8.270099 8.019677 12.806225 9.156576 31 C 4.571940 6.910518 6.672061 11.572696 7.834412 32 H 6.854469 8.009895 7.203321 9.243698 7.365408 33 H 5.761037 7.659581 7.301340 11.481309 8.203475 34 H 2.444005 4.208180 3.202432 7.153910 3.821188 35 H 2.116689 4.264404 4.338422 9.824521 5.713895 36 H 3.498700 1.078030 2.214147 6.617781 2.944011 37 H 4.850474 2.737780 2.734495 4.581425 2.163682 38 H 6.881405 5.066410 4.651381 2.677401 3.408886 39 H 6.193454 5.892758 4.640125 2.677608 3.409068 40 H 3.793565 4.051503 2.697924 4.590826 2.152941 41 H 4.912033 7.163670 6.308044 9.809482 6.941098 42 H 7.673845 10.099676 9.672547 13.982460 10.663297 43 H 6.557793 8.835599 8.725453 13.706061 9.937884 44 H 3.379670 5.134125 5.040622 9.983685 6.188781 45 H 2.576791 3.950939 3.600795 8.244816 4.570395 46 H 2.786568 4.830881 4.217529 8.599192 5.110562 47 H 2.699673 4.507433 4.409312 9.443880 5.592048 48 H 3.448937 5.730856 5.423812 10.264222 6.546088 21 22 23 24 25 21 C 0.000000 22 C 1.385790 0.000000 23 C 2.414558 1.404035 0.000000 24 C 2.789890 2.427219 1.402499 0.000000 25 C 2.415147 2.790335 2.414855 1.387395 0.000000 26 C 8.104149 9.149002 9.100259 7.979410 6.762534 27 C 8.754437 9.664731 9.416210 8.183534 7.094001 28 C 10.133350 11.043141 10.768408 9.512512 8.447846 29 C 10.913409 11.922412 11.771019 10.566442 9.420406 30 C 10.409229 11.519205 11.530336 10.418476 9.181885 31 C 9.060859 10.194993 10.268573 9.209580 7.940854 32 H 8.150242 8.645938 8.420137 7.657237 7.099650 33 H 9.244363 10.231310 10.297502 9.376150 8.292972 34 H 5.160860 6.057301 5.901429 4.774363 3.577979 35 H 6.823022 8.094511 8.424338 7.561286 6.182934 36 H 2.927727 4.252921 5.286169 5.301785 4.304802 37 H 1.082647 2.129292 3.388616 3.872357 3.402759 38 H 2.144876 1.082647 2.159034 3.408552 3.872966 39 H 3.872677 3.408839 2.157607 1.082790 2.146403 40 H 3.396388 3.871876 3.393665 2.139309 1.081548 41 H 8.299778 9.095626 8.717860 7.436000 6.448211 42 H 11.986305 12.983705 12.802311 11.576669 10.453164 43 H 11.146754 12.308999 12.401286 11.333048 10.063337 44 H 7.173033 8.343406 8.657993 7.866288 6.614347 45 H 5.531604 6.639285 6.934080 6.197016 4.994658 46 H 6.463495 7.450585 7.335096 6.180895 4.953435 47 H 6.782661 7.938643 8.102237 7.143134 5.834481 48 H 7.851085 8.954225 8.958959 7.846921 6.565443 26 27 28 29 30 26 C 0.000000 27 C 1.398735 0.000000 28 C 2.409364 1.384288 0.000000 29 C 2.836469 2.432970 1.384275 0.000000 30 C 2.450301 2.787850 2.377174 1.392202 0.000000 31 C 1.396028 2.376612 2.712967 2.394981 1.384489 32 H 5.717932 5.740756 6.557132 7.295933 7.278080 33 H 3.177218 3.715968 4.130297 4.124157 3.632277 34 H 3.209619 3.611573 4.993036 5.888744 5.653657 35 H 2.793838 4.076826 5.036702 5.105975 4.150485 36 H 7.331761 8.341382 9.627607 10.071641 9.261439 37 H 8.415572 9.206725 10.574618 11.244063 10.616359 38 H 10.130158 10.691122 12.072842 12.924486 12.475984 39 H 8.192820 8.212698 9.486382 10.630130 10.623592 40 H 5.934130 6.150474 7.480840 8.499960 8.351889 41 H 2.150380 1.080297 2.142905 3.403333 3.867962 42 H 3.918469 3.408090 2.148998 1.082181 2.164107 43 H 3.415556 3.869805 3.373393 2.162372 1.082463 44 H 2.779900 4.033320 4.980683 5.056117 4.121836 45 H 3.477812 4.499127 5.727665 6.170444 5.472753 46 H 3.354347 3.696247 4.754094 5.443534 5.216457 47 H 4.021236 4.760202 5.658175 5.963652 5.391044 48 H 2.682302 3.234131 3.953839 4.239811 3.826903 31 32 33 34 35 31 C 0.000000 32 H 6.534952 0.000000 33 H 3.118858 4.166985 0.000000 34 H 4.457407 5.190725 5.037142 0.000000 35 H 2.877021 7.162379 4.776052 3.486514 0.000000 36 H 7.903143 8.789399 8.568215 5.248277 5.202300 37 H 9.243424 8.576448 9.421680 5.693517 6.842451 38 H 11.134891 9.397462 11.079567 7.081211 8.962010 39 H 9.492424 7.734574 9.648605 5.051664 8.094439 40 H 7.170180 6.723957 7.686537 2.781918 5.642335 41 H 3.365607 5.431026 4.278468 3.167252 4.553303 42 H 3.387508 8.075464 4.891616 6.938997 6.112276 43 H 2.136412 8.047974 4.126986 6.577100 4.621587 44 H 2.870617 5.155162 2.708760 3.676412 2.536820 45 H 4.144395 4.602969 3.804876 2.591305 3.016856 46 H 4.251183 7.632241 6.317327 2.697245 3.065842 47 H 4.417280 8.727509 6.839348 3.907595 2.496058 48 H 3.045313 8.024534 5.752152 3.767919 2.478261 36 37 38 39 40 36 H 0.000000 37 H 2.294330 0.000000 38 H 4.704505 2.449970 0.000000 39 H 6.316165 4.955122 4.304079 0.000000 40 H 4.783382 4.300503 4.954511 2.465602 0.000000 41 H 8.237419 8.860571 10.142544 7.365196 5.461855 42 H 11.132779 12.323851 13.991640 11.598290 9.512365 43 H 9.778228 11.272842 13.236032 11.589154 9.273515 44 H 6.011229 7.190029 9.155357 8.375532 6.159042 45 H 4.844645 5.640739 7.461635 6.756373 4.662407 46 H 5.842570 6.897759 8.470288 6.406102 4.087304 47 H 5.399940 6.965134 8.859978 7.562821 5.193738 48 H 6.726180 8.131610 9.938873 8.110371 5.736844 41 42 43 44 45 41 H 0.000000 42 H 4.286862 0.000000 43 H 4.950044 2.519884 0.000000 44 H 4.509876 6.057091 4.602164 0.000000 45 H 4.567840 7.228870 6.129641 1.765353 0.000000 46 H 3.562542 6.390528 6.038898 4.795316 4.459194 47 H 4.949722 6.872586 5.955748 4.887319 4.839036 48 H 3.618042 5.132078 4.506992 4.414264 4.754428 46 47 48 46 H 0.000000 47 H 1.770595 0.000000 48 H 1.772419 1.767033 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258361 0.0705396 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 3100.6962136657 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.007840 -0.001938 0.003371 Rot= 1.000000 0.000102 -0.000116 0.000176 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3619 1044. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2989 2781. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385664 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000471 0.000025420 0.000015236 2 9 0.000020237 -0.000015456 -0.000002956 3 9 0.000074064 -0.000023670 -0.000057034 4 8 0.000053500 0.000016828 -0.000067171 5 7 -0.000052016 0.000076239 -0.000018073 6 7 0.000017531 0.000010234 0.000019294 7 7 0.000051453 -0.000010343 0.000035785 8 7 -0.000086087 0.000061045 -0.000026367 9 7 -0.000069668 0.000060296 -0.000077168 10 6 0.000006277 0.000018097 -0.000030274 11 6 -0.000073635 -0.000136088 0.000041599 12 6 0.000001575 -0.000079321 -0.000029890 13 6 -0.000125851 0.000024805 -0.000040559 14 6 0.000153810 0.000043271 0.000017339 15 6 -0.000062741 0.000000322 0.000019295 16 6 0.000064291 -0.000103477 0.000000042 17 6 -0.000010394 -0.000007502 -0.000031282 18 6 0.000027700 -0.000033172 0.000072008 19 6 0.000103633 -0.000104390 0.000120418 20 6 0.000034836 0.000002795 -0.000024467 21 6 0.000023612 -0.000030916 -0.000049079 22 6 0.000023696 0.000007518 -0.000083466 23 6 -0.000011510 0.000019530 -0.000009030 24 6 -0.000067185 0.000028846 0.000032284 25 6 -0.000051986 0.000032507 0.000028167 26 6 0.000010671 -0.000030108 0.000020814 27 6 0.000067626 -0.000040882 -0.000025930 28 6 -0.000185457 0.000057618 0.000106311 29 6 0.000110552 -0.000022118 -0.000070941 30 6 -0.000010735 -0.000003895 0.000039323 31 6 -0.000052242 0.000048286 -0.000002607 32 1 0.000011122 0.000008671 0.000001849 33 1 0.000012127 0.000029602 -0.000023155 34 1 -0.000018042 -0.000020494 0.000051816 35 1 -0.000001827 0.000074574 -0.000013739 36 1 -0.000005993 0.000002181 -0.000004025 37 1 -0.000009301 0.000005336 0.000012217 38 1 0.000016622 -0.000008973 0.000009124 39 1 0.000006479 -0.000004105 0.000009724 40 1 0.000005376 -0.000002012 -0.000006534 41 1 -0.000009478 0.000014986 0.000002456 42 1 -0.000009999 -0.000000694 0.000016777 43 1 -0.000014065 0.000003210 0.000002518 44 1 -0.000013427 0.000038569 -0.000009763 45 1 0.000028455 -0.000011717 0.000033828 46 1 0.000017649 0.000010590 0.000007636 47 1 -0.000005389 -0.000023431 -0.000004312 48 1 0.000004607 -0.000008616 -0.000008042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185457 RMS 0.000047483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119642 RMS 0.000023852 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= -9.69D-07 DEPred=-8.50D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.76D-02 DXMaxT set to 3.82D-01 ITU= 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00233 0.00285 0.00409 0.00707 Eigenvalues --- 0.00839 0.01014 0.01263 0.01520 0.01582 Eigenvalues --- 0.01761 0.01834 0.01988 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02142 0.02155 0.02158 Eigenvalues --- 0.02163 0.02188 0.02188 0.02194 0.02204 Eigenvalues --- 0.02228 0.02237 0.02260 0.02274 0.02285 Eigenvalues --- 0.02329 0.02424 0.02473 0.02509 0.02766 Eigenvalues --- 0.03781 0.04327 0.04541 0.05011 0.05228 Eigenvalues --- 0.05407 0.05495 0.05634 0.05793 0.06054 Eigenvalues --- 0.06877 0.08053 0.08653 0.09726 0.12843 Eigenvalues --- 0.15705 0.15930 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16021 0.16132 0.16350 0.16667 0.18204 Eigenvalues --- 0.18370 0.19566 0.21106 0.22037 0.22156 Eigenvalues --- 0.22362 0.22955 0.23186 0.23601 0.23703 Eigenvalues --- 0.24284 0.24476 0.24682 0.24973 0.24999 Eigenvalues --- 0.25022 0.25105 0.25399 0.25728 0.26807 Eigenvalues --- 0.26846 0.27679 0.28420 0.29142 0.29255 Eigenvalues --- 0.30243 0.32161 0.33626 0.34586 0.34713 Eigenvalues --- 0.34764 0.34879 0.35039 0.35261 0.35535 Eigenvalues --- 0.35640 0.35654 0.35666 0.35691 0.35768 Eigenvalues --- 0.35865 0.35996 0.36141 0.36249 0.37113 Eigenvalues --- 0.37224 0.37592 0.41341 0.41502 0.42172 Eigenvalues --- 0.42765 0.43160 0.43735 0.45192 0.46073 Eigenvalues --- 0.46307 0.46405 0.46731 0.47059 0.47200 Eigenvalues --- 0.48059 0.48356 0.49023 0.49578 0.50937 Eigenvalues --- 0.51371 0.53041 0.53895 0.56647 0.59769 Eigenvalues --- 0.63566 0.71236 1.34464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.86932723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26638 0.39553 -0.49061 -0.38228 -0.05382 RFO-DIIS coefs: 0.04429 0.15039 0.04630 0.03789 -0.01407 Iteration 1 RMS(Cart)= 0.00513740 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001815 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 3.30617 0.00001 0.00040 -0.00012 0.00028 3.30645 R2 3.25942 -0.00000 -0.00011 0.00001 -0.00010 3.25932 R3 2.58475 -0.00002 -0.00002 -0.00002 -0.00004 2.58471 R4 2.57067 0.00010 -0.00016 0.00013 -0.00003 2.57064 R5 2.67714 0.00003 0.00004 -0.00001 0.00003 2.67717 R6 1.84380 0.00006 0.00000 0.00003 0.00003 1.84383 R7 2.57068 0.00004 -0.00005 0.00007 0.00002 2.57070 R8 2.54966 -0.00008 0.00008 -0.00010 -0.00002 2.54965 R9 2.75158 -0.00003 0.00010 -0.00007 0.00003 2.75160 R10 2.49749 0.00001 -0.00012 0.00005 -0.00006 2.49743 R11 2.57394 -0.00005 0.00020 -0.00013 0.00007 2.57402 R12 2.50138 0.00005 -0.00009 0.00007 -0.00003 2.50136 R13 2.46225 -0.00008 -0.00012 -0.00004 -0.00017 2.46209 R14 2.61602 0.00001 0.00006 0.00002 0.00008 2.61610 R15 2.18589 -0.00012 0.00011 -0.00010 0.00001 2.18590 R16 2.03995 0.00001 -0.00004 0.00003 -0.00001 2.03995 R17 2.03826 0.00002 -0.00003 0.00004 0.00001 2.03827 R18 2.95230 -0.00003 -0.00001 0.00000 -0.00000 2.95230 R19 2.05815 0.00004 -0.00004 0.00006 0.00001 2.05816 R20 2.05680 0.00003 -0.00006 0.00005 -0.00000 2.05679 R21 2.97810 -0.00011 0.00040 -0.00038 0.00002 2.97812 R22 2.89685 -0.00003 -0.00021 0.00011 -0.00010 2.89675 R23 2.91458 0.00001 -0.00005 0.00003 -0.00002 2.91456 R24 2.85479 0.00001 -0.00003 0.00004 0.00002 2.85480 R25 2.06119 0.00005 -0.00006 0.00007 0.00002 2.06120 R26 2.06140 0.00001 -0.00003 0.00003 -0.00000 2.06140 R27 2.06310 0.00002 0.00002 -0.00000 0.00002 2.06312 R28 2.06179 0.00001 -0.00005 0.00005 0.00000 2.06179 R29 2.59103 0.00001 0.00000 0.00003 0.00003 2.59106 R30 2.03718 -0.00000 -0.00003 0.00001 -0.00002 2.03716 R31 2.78446 -0.00002 0.00009 -0.00007 0.00001 2.78448 R32 2.69956 0.00007 -0.00012 0.00011 -0.00000 2.69956 R33 2.65503 -0.00004 0.00006 -0.00003 0.00004 2.65507 R34 2.65329 -0.00007 0.00006 -0.00005 0.00000 2.65329 R35 2.61876 -0.00000 0.00006 -0.00008 -0.00003 2.61874 R36 2.04591 0.00002 -0.00006 0.00004 -0.00002 2.04589 R37 2.65324 -0.00006 0.00000 -0.00003 -0.00002 2.65322 R38 2.04591 0.00001 -0.00006 0.00005 -0.00001 2.04590 R39 2.65034 -0.00004 0.00000 -0.00004 -0.00004 2.65030 R40 2.62180 0.00000 0.00008 -0.00006 0.00001 2.62181 R41 2.04618 0.00000 -0.00005 0.00004 -0.00001 2.04617 R42 2.04383 0.00001 -0.00003 0.00001 -0.00002 2.04381 R43 2.64323 0.00001 0.00003 0.00001 0.00004 2.64326 R44 2.63811 0.00002 -0.00019 0.00014 -0.00004 2.63807 R45 2.61593 -0.00003 -0.00003 -0.00000 -0.00004 2.61589 R46 2.04147 -0.00001 0.00005 -0.00005 0.00000 2.04147 R47 2.61590 -0.00005 0.00015 -0.00011 0.00004 2.61594 R48 2.63088 0.00005 -0.00012 0.00008 -0.00004 2.63084 R49 2.04503 -0.00002 0.00005 -0.00004 0.00000 2.04503 R50 2.61630 -0.00001 0.00011 -0.00006 0.00005 2.61635 R51 2.04556 0.00001 -0.00003 0.00003 0.00000 2.04556 A1 1.55944 0.00000 -0.00015 0.00009 -0.00006 1.55938 A2 1.87437 -0.00002 0.00015 -0.00025 -0.00009 1.87428 A3 1.90610 -0.00001 0.00012 -0.00008 0.00004 1.90614 A4 2.11591 0.00002 -0.00037 0.00022 -0.00016 2.11575 A5 2.26114 -0.00001 0.00026 -0.00013 0.00012 2.26126 A6 1.79495 0.00001 -0.00023 0.00015 -0.00008 1.79487 A7 1.79306 0.00001 -0.00024 0.00016 -0.00008 1.79297 A8 1.96707 0.00004 0.00012 0.00001 0.00013 1.96720 A9 2.00258 -0.00002 0.00029 -0.00019 0.00010 2.00268 A10 2.12577 0.00002 -0.00006 0.00009 0.00003 2.12579 A11 2.15481 -0.00000 -0.00023 0.00010 -0.00013 2.15469 A12 1.92808 0.00000 0.00006 -0.00003 0.00003 1.92810 A13 2.15001 0.00003 -0.00033 0.00026 -0.00007 2.14994 A14 2.20505 -0.00004 0.00026 -0.00022 0.00004 2.20510 A15 1.98775 -0.00001 -0.00004 -0.00001 -0.00005 1.98770 A16 1.89190 -0.00001 0.00009 -0.00009 0.00000 1.89190 A17 1.85491 -0.00001 -0.00011 0.00001 -0.00010 1.85481 A18 1.92740 0.00000 0.00003 -0.00003 0.00000 1.92741 A19 1.90768 0.00002 0.00004 0.00007 0.00011 1.90779 A20 1.89073 0.00001 -0.00001 0.00005 0.00004 1.89077 A21 1.91490 0.00000 0.00013 -0.00003 0.00010 1.91499 A22 1.92439 0.00002 -0.00001 -0.00005 -0.00006 1.92432 A23 1.86671 -0.00002 0.00002 -0.00003 -0.00001 1.86670 A24 1.90033 -0.00003 -0.00013 0.00002 -0.00011 1.90022 A25 1.92483 0.00002 -0.00020 0.00017 -0.00002 1.92481 A26 1.93264 0.00001 0.00019 -0.00008 0.00011 1.93276 A27 1.95975 0.00003 0.00004 -0.00001 0.00002 1.95977 A28 1.93456 0.00004 -0.00025 0.00030 0.00005 1.93460 A29 1.87914 -0.00004 0.00016 -0.00023 -0.00007 1.87907 A30 1.91382 -0.00006 0.00023 -0.00018 0.00005 1.91387 A31 1.89234 0.00002 -0.00002 0.00005 0.00003 1.89237 A32 1.88181 0.00001 -0.00016 0.00007 -0.00009 1.88172 A33 1.93592 -0.00004 0.00033 -0.00033 -0.00001 1.93591 A34 1.91825 0.00003 -0.00014 0.00020 0.00006 1.91831 A35 1.93298 0.00002 -0.00020 0.00017 -0.00004 1.93294 A36 1.89252 0.00000 0.00002 -0.00001 0.00001 1.89253 A37 1.89627 0.00000 0.00012 -0.00010 0.00002 1.89629 A38 1.88669 -0.00001 -0.00012 0.00008 -0.00004 1.88665 A39 1.97958 -0.00001 -0.00003 -0.00003 -0.00006 1.97952 A40 2.13635 -0.00002 -0.00065 0.00024 -0.00041 2.13594 A41 2.16701 0.00003 0.00068 -0.00021 0.00047 2.16748 A42 1.93113 0.00000 0.00024 -0.00011 0.00013 1.93126 A43 2.10045 -0.00001 -0.00011 -0.00003 -0.00014 2.10032 A44 2.25145 0.00001 -0.00012 0.00013 0.00002 2.25147 A45 1.98752 -0.00003 -0.00018 0.00003 -0.00015 1.98737 A46 2.09001 -0.00002 0.00008 -0.00013 -0.00004 2.08997 A47 2.20555 0.00005 0.00010 0.00010 0.00020 2.20575 A48 2.11550 0.00002 0.00010 -0.00000 0.00010 2.11560 A49 2.09802 0.00001 0.00004 0.00000 0.00004 2.09805 A50 2.06966 -0.00002 -0.00014 0.00000 -0.00014 2.06953 A51 2.11142 0.00001 0.00008 -0.00002 0.00006 2.11148 A52 2.09984 0.00000 0.00002 0.00009 0.00012 2.09996 A53 2.07185 -0.00001 -0.00010 -0.00008 -0.00017 2.07167 A54 2.09222 0.00003 -0.00002 0.00007 0.00005 2.09227 A55 2.09734 0.00000 -0.00002 0.00001 -0.00001 2.09733 A56 2.09360 -0.00003 0.00004 -0.00008 -0.00004 2.09356 A57 2.09590 0.00002 -0.00004 0.00005 0.00001 2.09591 A58 2.09760 0.00003 0.00001 0.00006 0.00006 2.09766 A59 2.08969 -0.00005 0.00003 -0.00010 -0.00007 2.08962 A60 2.09257 0.00004 -0.00006 0.00008 0.00002 2.09259 A61 2.09334 -0.00003 0.00008 -0.00007 0.00000 2.09334 A62 2.09728 -0.00000 -0.00001 -0.00001 -0.00002 2.09725 A63 2.11078 0.00000 0.00012 -0.00003 0.00008 2.11086 A64 2.08509 0.00000 -0.00008 0.00010 0.00002 2.08511 A65 2.08729 -0.00001 -0.00004 -0.00007 -0.00010 2.08719 A66 2.10040 0.00001 -0.00004 0.00003 -0.00002 2.10039 A67 2.14933 -0.00001 0.00004 -0.00002 0.00003 2.14935 A68 2.03342 0.00001 -0.00000 -0.00001 -0.00001 2.03340 A69 2.09322 -0.00003 0.00016 -0.00013 0.00003 2.09325 A70 2.09042 0.00001 0.00008 -0.00004 0.00004 2.09046 A71 2.09954 0.00002 -0.00024 0.00017 -0.00007 2.09947 A72 2.06503 -0.00002 0.00006 -0.00005 0.00001 2.06504 A73 2.07153 -0.00004 0.00017 -0.00016 0.00001 2.07154 A74 2.14662 0.00006 -0.00023 0.00021 -0.00002 2.14660 A75 2.05567 -0.00003 0.00009 -0.00010 -0.00001 2.05566 A76 2.10709 0.00002 -0.00003 0.00007 0.00003 2.10713 A77 2.12042 0.00001 -0.00006 0.00003 -0.00003 2.12040 A78 2.08049 0.00000 0.00004 -0.00002 0.00002 2.08052 A79 2.11711 0.00001 -0.00009 0.00006 -0.00003 2.11708 A80 2.08558 -0.00001 0.00005 -0.00005 0.00000 2.08558 A81 2.08256 -0.00001 0.00006 -0.00004 0.00002 2.08258 A82 2.04368 0.00002 -0.00001 0.00000 -0.00001 2.04368 A83 2.15695 -0.00001 -0.00005 0.00004 -0.00002 2.15693 A84 3.14082 0.00001 -0.00024 0.00023 -0.00002 3.14081 A85 3.14282 -0.00002 0.00023 -0.00031 -0.00008 3.14274 D1 -0.00054 -0.00002 -0.00015 -0.00013 -0.00028 -0.00082 D2 3.11800 -0.00001 -0.00039 0.00006 -0.00033 3.11767 D3 0.00590 0.00002 -0.00001 0.00018 0.00016 0.00607 D4 -3.11839 0.00000 -0.00071 0.00009 -0.00063 -3.11902 D5 1.31343 -0.00002 -0.00190 0.00046 -0.00144 1.31199 D6 -0.77945 0.00001 -0.00181 0.00049 -0.00132 -0.78078 D7 -2.88197 0.00000 -0.00205 0.00063 -0.00142 -2.88339 D8 -0.00408 0.00000 0.00014 -0.00002 0.00012 -0.00396 D9 -3.13721 -0.00001 -0.00080 0.00004 -0.00076 -3.13796 D10 0.00382 0.00000 -0.00016 0.00001 -0.00015 0.00368 D11 -3.12781 -0.00000 0.00041 -0.00031 0.00010 -3.12771 D12 3.13602 0.00001 0.00088 -0.00005 0.00083 3.13685 D13 0.00439 0.00001 0.00145 -0.00038 0.00107 0.00546 D14 -1.61906 -0.00001 0.00051 -0.00066 -0.00015 -1.61922 D15 2.51132 -0.00001 0.00043 -0.00055 -0.00012 2.51120 D16 0.48223 -0.00001 0.00046 -0.00058 -0.00012 0.48212 D17 1.53290 -0.00003 -0.00063 -0.00059 -0.00123 1.53167 D18 -0.61990 -0.00002 -0.00071 -0.00048 -0.00119 -0.62109 D19 -2.64899 -0.00002 -0.00068 -0.00051 -0.00119 -2.65018 D20 0.00316 -0.00000 -0.00008 0.00002 -0.00006 0.00310 D21 3.13775 -0.00000 0.00004 -0.00014 -0.00010 3.13765 D22 -0.00097 0.00000 -0.00001 -0.00002 -0.00002 -0.00100 D23 -3.13543 0.00000 -0.00013 0.00015 0.00002 -3.13541 D24 -0.00175 -0.00000 0.00010 0.00000 0.00010 -0.00165 D25 3.12949 0.00000 -0.00050 0.00034 -0.00016 3.12933 D26 -0.00501 0.00001 0.00027 0.00005 0.00032 -0.00469 D27 -3.12308 0.00000 0.00054 -0.00016 0.00038 -3.12270 D28 0.00982 0.00000 -0.00029 0.00009 -0.00019 0.00963 D29 3.13680 0.00001 -0.00010 0.00024 0.00013 3.13693 D30 0.95215 -0.00000 -0.00037 0.00014 -0.00023 0.95192 D31 3.05965 0.00000 -0.00039 0.00007 -0.00032 3.05933 D32 -1.09969 0.00000 -0.00036 0.00010 -0.00027 -1.09996 D33 3.08552 -0.00002 -0.00026 -0.00001 -0.00026 3.08526 D34 -1.09016 -0.00001 -0.00028 -0.00008 -0.00035 -1.09051 D35 1.03368 -0.00001 -0.00025 -0.00005 -0.00030 1.03338 D36 -1.11926 0.00001 -0.00023 0.00009 -0.00014 -1.11941 D37 0.98824 0.00001 -0.00025 0.00002 -0.00023 0.98801 D38 3.11208 0.00001 -0.00023 0.00004 -0.00018 3.11190 D39 -1.08862 0.00002 -0.00017 -0.00005 -0.00021 -1.08883 D40 1.05852 -0.00001 -0.00002 -0.00008 -0.00010 1.05842 D41 3.11285 0.00000 -0.00026 0.00004 -0.00022 3.11263 D42 3.09290 0.00002 -0.00024 0.00001 -0.00022 3.09268 D43 -1.04314 -0.00000 -0.00010 -0.00001 -0.00011 -1.04325 D44 1.01119 0.00001 -0.00033 0.00010 -0.00023 1.01095 D45 0.97382 0.00001 -0.00003 -0.00017 -0.00019 0.97363 D46 3.12096 -0.00001 0.00011 -0.00019 -0.00008 3.12088 D47 -1.10790 -0.00000 -0.00012 -0.00008 -0.00020 -1.10810 D48 -0.01641 0.00000 -0.00046 0.00020 -0.00026 -0.01667 D49 3.13520 0.00001 -0.00000 -0.00015 -0.00016 3.13505 D50 2.06496 0.00001 -0.00040 0.00023 -0.00016 2.06480 D51 -1.06661 0.00001 0.00006 -0.00012 -0.00006 -1.06667 D52 -2.11365 -0.00001 -0.00057 0.00032 -0.00025 -2.11389 D53 1.03796 -0.00001 -0.00011 -0.00003 -0.00014 1.03782 D54 1.03393 0.00001 0.00027 -0.00042 -0.00015 1.03378 D55 3.12656 0.00001 0.00040 -0.00051 -0.00011 3.12644 D56 -1.07311 0.00003 0.00003 -0.00018 -0.00015 -1.07326 D57 -1.12483 -0.00002 0.00039 -0.00066 -0.00027 -1.12510 D58 0.96780 -0.00002 0.00053 -0.00075 -0.00023 0.96757 D59 3.05132 -0.00001 0.00016 -0.00042 -0.00026 3.05105 D60 3.10791 -0.00001 0.00047 -0.00068 -0.00021 3.10770 D61 -1.08265 -0.00001 0.00060 -0.00077 -0.00017 -1.08282 D62 1.00087 0.00000 0.00023 -0.00044 -0.00020 1.00066 D63 2.31986 -0.00001 0.00223 -0.00007 0.00216 2.32202 D64 -0.84730 0.00000 0.00195 0.00014 0.00210 -0.84520 D65 -1.78987 0.00002 0.00227 -0.00001 0.00226 -1.78761 D66 1.32616 0.00002 0.00199 0.00020 0.00219 1.32836 D67 0.26716 0.00002 0.00228 -0.00001 0.00227 0.26943 D68 -2.90000 0.00003 0.00200 0.00021 0.00221 -2.89779 D69 -0.01000 -0.00002 0.00017 -0.00019 -0.00002 -0.01003 D70 -3.13584 -0.00002 -0.00003 -0.00034 -0.00037 -3.13621 D71 3.11238 0.00000 0.00094 -0.00009 0.00085 3.11323 D72 -0.01345 -0.00000 0.00075 -0.00024 0.00050 -0.01295 D73 2.91555 0.00001 0.00633 0.00013 0.00647 2.92202 D74 -0.22946 0.00002 0.00633 0.00023 0.00656 -0.22290 D75 -0.24264 0.00001 0.00654 0.00029 0.00683 -0.23581 D76 2.89554 0.00002 0.00653 0.00039 0.00692 2.90246 D77 3.13002 0.00000 0.00030 0.00008 0.00038 3.13040 D78 -0.02486 0.00000 0.00080 -0.00007 0.00073 -0.02413 D79 -0.00821 0.00000 0.00031 -0.00002 0.00029 -0.00792 D80 3.12009 -0.00000 0.00081 -0.00017 0.00064 3.12073 D81 -3.13176 -0.00000 -0.00021 -0.00010 -0.00031 -3.13207 D82 0.00258 -0.00000 -0.00010 -0.00009 -0.00019 0.00239 D83 0.00651 -0.00000 -0.00021 -0.00000 -0.00022 0.00629 D84 3.14085 0.00000 -0.00011 0.00001 -0.00010 3.14075 D85 0.00461 -0.00000 -0.00018 0.00000 -0.00017 0.00444 D86 3.13880 -0.00000 0.00002 0.00000 0.00002 3.13882 D87 -3.12390 0.00000 -0.00067 0.00015 -0.00052 -3.12442 D88 0.01029 0.00000 -0.00047 0.00015 -0.00032 0.00996 D89 3.14037 0.00000 -0.00008 0.00012 0.00004 3.14041 D90 0.00082 0.00000 -0.00005 0.00003 -0.00002 0.00080 D91 0.00617 0.00000 -0.00028 0.00012 -0.00016 0.00601 D92 -3.13338 0.00000 -0.00025 0.00004 -0.00021 -3.13360 D93 3.14114 -0.00000 0.00017 -0.00014 0.00003 3.14118 D94 0.00178 -0.00000 0.00008 -0.00010 -0.00003 0.00175 D95 -0.00249 -0.00000 0.00015 -0.00006 0.00009 -0.00240 D96 3.14133 -0.00000 0.00005 -0.00002 0.00003 3.14136 D97 -0.00124 0.00000 -0.00001 0.00004 0.00003 -0.00121 D98 -3.13557 -0.00000 -0.00012 0.00003 -0.00009 -3.13566 D99 3.13812 0.00000 0.00009 0.00001 0.00009 3.13821 D100 0.00379 -0.00000 -0.00002 -0.00001 -0.00003 0.00376 D101 -3.13321 0.00000 0.00030 -0.00017 0.00013 -3.13308 D102 0.01010 -0.00000 0.00052 -0.00037 0.00015 0.01024 D103 -0.00099 -0.00000 -0.00012 0.00016 0.00003 -0.00095 D104 -3.14086 -0.00000 0.00009 -0.00004 0.00005 -3.14082 D105 -0.00658 -0.00001 -0.00038 0.00021 -0.00017 -0.00675 D106 3.13434 -0.00000 -0.00022 0.00008 -0.00014 3.13421 D107 -3.13851 -0.00000 0.00007 -0.00013 -0.00006 -3.13858 D108 0.00241 -0.00000 0.00023 -0.00026 -0.00003 0.00238 D109 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14096 D110 -0.00085 0.00000 -0.00009 0.00009 -0.00000 -0.00085 D111 -0.00233 0.00000 -0.00021 0.00018 -0.00004 -0.00237 D112 3.13902 0.00001 -0.00031 0.00029 -0.00001 3.13901 D113 -3.14049 -0.00000 0.00012 -0.00013 -0.00001 -3.14050 D114 0.00061 0.00000 -0.00005 0.00008 0.00003 0.00065 D115 0.00134 -0.00000 0.00021 -0.00025 -0.00003 0.00131 D116 -3.14074 0.00000 0.00004 -0.00003 0.00001 -3.14073 D117 0.00003 0.00000 -0.00011 0.00014 0.00003 0.00007 D118 -3.14114 0.00000 -0.00021 0.00025 0.00004 -3.14110 D119 -3.14107 -0.00000 0.00006 -0.00007 -0.00001 -3.14108 D120 0.00094 0.00000 -0.00004 0.00004 -0.00001 0.00094 D121 3.13898 0.00000 0.00005 -0.00002 0.00003 3.13901 D122 -0.00196 -0.00000 -0.00011 0.00011 0.00000 -0.00196 D123 -0.00303 0.00000 0.00015 -0.00012 0.00002 -0.00300 D124 3.13922 -0.00000 -0.00001 0.00000 -0.00000 3.13922 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.033326 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-4.674281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935557 8.071531 6.759240 2 9 0 -1.996061 10.802053 2.727872 3 9 0 2.423473 9.284174 -0.058599 4 8 0 1.112672 8.452893 4.487364 5 7 0 1.107961 11.295899 5.057430 6 7 0 2.118079 11.108603 5.949144 7 7 0 2.626060 12.791671 4.528514 8 7 0 -0.480799 7.373291 6.519239 9 7 0 3.723056 4.034583 11.960668 10 6 0 3.000722 12.024166 5.589605 11 6 0 1.433214 12.305586 4.223688 12 6 0 -0.096656 10.478975 5.098917 13 6 0 -0.038327 9.218590 4.177628 14 6 0 -1.341133 8.361137 4.403674 15 6 0 -1.397764 7.128296 3.478666 16 6 0 -1.451613 7.920847 5.844556 17 6 0 -2.152333 7.343015 8.112244 18 6 0 -0.848939 7.041462 7.811858 19 6 0 2.954014 4.544221 11.262912 20 6 0 0.130689 6.406336 8.710796 21 6 0 -0.112724 6.293623 10.089953 22 6 0 0.806161 5.683597 10.928937 23 6 0 2.002996 5.172645 10.401873 24 6 0 2.261322 5.284101 9.027903 25 6 0 1.333259 5.895128 8.197103 26 6 0 0.086581 9.639268 2.708890 27 6 0 1.208941 9.268926 1.960779 28 6 0 1.317781 9.661986 0.637957 29 6 0 0.354084 10.419774 -0.004944 30 6 0 -0.769020 10.797072 0.726121 31 6 0 -0.876640 10.405015 2.049598 32 1 0 3.938147 12.146206 6.110801 33 1 0 0.784530 12.651738 3.434526 34 1 0 0.936099 7.987427 5.326517 35 1 0 -2.198800 8.997718 4.182565 36 1 0 -2.695217 7.169675 9.027317 37 1 0 -1.021934 6.695241 10.519074 38 1 0 0.606330 5.606171 11.990156 39 1 0 3.183305 4.891459 8.617780 40 1 0 1.535110 5.973457 7.137460 41 1 0 1.986818 8.675336 2.418602 42 1 0 0.476358 10.706144 -1.041359 43 1 0 -1.557602 11.389326 0.279912 44 1 0 -0.946458 11.105834 4.832283 45 1 0 -0.215510 10.163179 6.133702 46 1 0 -0.536959 6.478587 3.642472 47 1 0 -2.305546 6.555411 3.677843 48 1 0 -1.411529 7.431635 2.430721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958864 0.000000 3 F 8.756291 5.440649 0.000000 4 O 4.657791 4.275347 4.803645 0.000000 5 N 5.444515 3.912247 5.652553 2.899600 0.000000 6 N 5.951411 5.234187 6.286079 3.193813 1.360357 7 N 7.628070 5.344614 5.777991 4.595328 2.195840 8 N 2.563392 5.331688 7.440041 2.798786 4.477487 9 N 9.364236 12.796541 13.179905 9.065640 10.354715 10 C 7.227086 5.886503 6.304204 4.187322 2.096694 11 C 6.591085 4.032122 5.333623 3.874986 1.349216 12 C 4.075760 3.055156 5.863324 2.437514 1.456086 13 C 4.046530 2.905490 4.900039 1.416695 2.530462 14 C 2.859152 3.032378 5.910680 2.456945 3.877923 15 C 3.743884 3.797123 5.635771 3.012361 5.112736 16 C 1.749697 4.279193 7.191814 2.949678 4.308360 17 C 1.724759 6.401627 9.563931 5.003183 5.965459 18 C 2.554020 6.426885 8.813770 4.110026 5.432915 19 C 8.210483 11.683776 12.285164 8.035939 9.354201 20 C 3.997913 7.722744 9.510053 4.794796 6.181422 21 C 4.714127 8.835901 10.879742 6.128054 7.199939 22 C 6.090078 10.065213 11.675007 7.018319 8.127952 23 C 6.786871 10.323419 11.247352 6.821592 8.176698 24 C 6.318556 9.394866 9.929320 5.654833 7.296342 25 C 5.002696 8.066894 8.990596 4.511428 6.251130 26 C 5.291167 2.385336 3.639526 2.371353 3.050129 27 C 6.452585 3.634687 2.356524 2.656843 3.702440 28 C 7.621715 4.080325 1.360326 4.040039 4.716507 29 C 7.879731 3.624583 2.361109 4.962349 5.192644 30 C 6.965700 2.347906 3.618930 4.814861 4.746801 31 C 5.644910 1.367772 4.073270 3.702815 3.712057 32 H 8.016936 6.961738 6.967565 4.925386 3.137287 33 H 6.772818 3.413558 5.121381 4.341249 2.139328 34 H 4.129103 4.824172 5.735268 0.975712 3.323843 35 H 2.835469 2.326556 6.279725 3.369805 4.120885 36 H 2.452607 7.305203 10.640769 6.062824 6.873855 37 H 4.437621 8.861019 11.421934 6.635315 7.451984 38 H 6.781257 10.934329 12.728009 8.040652 8.982613 39 H 7.141953 9.820996 9.754631 5.833667 7.615773 40 H 4.952962 7.431620 7.970778 3.653637 5.730390 41 H 6.590561 4.525693 2.588026 2.256853 3.821407 42 H 8.912447 4.508787 2.603666 6.004067 6.159705 43 H 7.408658 2.555317 4.516106 5.784086 5.471620 44 H 4.108123 2.371180 6.212536 3.375956 2.075440 45 H 3.487829 3.895921 6.788334 2.720216 2.047679 46 H 4.243229 4.653798 5.507577 2.707953 5.283405 47 H 3.491496 4.362591 6.615948 3.992489 6.002293 48 H 4.633380 3.433613 4.933138 3.412380 5.308481 6 7 8 9 10 6 N 0.000000 7 N 2.260299 0.000000 8 N 4.586036 6.555486 0.000000 9 N 9.421047 11.538063 7.643854 0.000000 10 C 1.321583 1.362112 5.883523 10.244298 0.000000 11 C 2.208847 1.323661 5.767194 11.554813 2.098096 12 C 2.454458 3.617611 3.436589 10.158936 3.496017 13 C 3.370535 4.470905 3.013976 10.079565 4.370441 14 C 4.680085 5.948432 2.488298 10.073392 5.803095 15 C 5.857240 7.026177 3.185268 10.379701 6.911750 16 C 4.787006 6.487242 1.302880 8.904328 6.060158 17 C 6.090573 8.084802 2.309244 7.763780 7.404786 18 C 5.367918 7.478026 1.384378 6.867101 6.677248 19 C 8.486816 10.652705 6.504154 1.156727 9.388194 20 C 5.804116 8.030621 2.472214 5.393698 7.038391 21 C 6.731034 8.980823 3.748488 4.828668 7.923749 22 C 7.479984 9.736640 4.894565 3.505993 8.574811 23 C 7.421296 9.640234 5.107536 2.585272 8.431887 24 C 6.589697 8.760203 4.263489 3.507003 7.602440 25 C 5.731455 7.917840 2.879410 4.830856 6.866191 26 C 4.096972 4.438202 4.469376 11.411916 4.741147 27 C 4.485310 4.583800 5.218066 11.563603 4.895938 28 C 5.562543 5.161681 6.562202 12.870773 5.738554 29 C 6.247986 5.598215 7.248658 13.974852 6.393571 30 C 5.975982 5.473864 6.735396 13.860917 6.274567 31 C 4.966874 4.910200 5.415323 12.647881 5.494291 32 H 2.101286 2.154491 6.517256 10.003281 1.079493 33 H 3.237734 2.146538 6.243277 12.473387 3.154318 34 H 3.395068 5.154953 1.951242 8.209998 4.541712 35 H 5.119774 6.147605 3.324205 10.963574 6.178526 36 H 6.939605 8.953327 3.351949 7.721889 8.235755 37 H 7.086727 9.293069 4.092830 5.627808 8.299329 38 H 8.309992 10.553996 5.851111 3.490664 9.375011 39 H 6.849030 8.913247 4.897859 3.492917 7.751045 40 H 5.302988 7.381383 2.530933 5.640006 6.415213 41 H 4.289842 4.669536 4.959806 10.751842 4.722068 42 H 7.191965 6.324091 8.317855 14.970086 7.216598 43 H 6.762368 6.125374 7.497815 14.778959 7.026676 44 H 3.261713 3.961970 4.122443 11.073428 4.122753 45 H 2.524584 4.190480 2.828867 9.328746 3.755457 46 H 5.814380 7.116516 3.013211 9.659878 6.860027 47 H 6.742316 7.995957 3.474501 10.550061 7.856118 48 H 6.193346 7.030850 4.193524 11.345651 7.108998 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 3.420102 1.562289 0.000000 14 C 4.825772 2.552905 1.575952 0.000000 15 C 5.947591 3.942733 2.589585 1.542318 0.000000 16 C 5.493212 2.989298 2.541685 1.510696 2.495691 17 C 7.252870 4.810425 4.844378 3.930408 4.699523 18 C 6.767141 4.443250 4.313306 3.687752 4.368673 19 C 10.587837 9.084202 9.000282 8.947976 9.284929 20 C 7.525415 5.448279 5.337317 4.953666 5.498416 21 C 8.540883 6.513667 6.596708 6.173926 6.786540 22 C 9.444802 7.602621 7.667431 7.372865 7.902593 23 C 9.453754 7.790186 7.699213 7.571530 7.957420 24 C 8.547953 6.927027 6.655355 6.620371 6.898115 25 C 7.542678 5.714460 5.392849 5.255823 5.589529 26 C 3.349222 2.539865 1.532894 2.558178 3.016756 27 C 3.793727 3.607868 2.544137 3.646190 3.698810 28 C 4.456391 4.750608 3.816399 4.789850 4.675832 29 C 4.754171 5.124068 4.369295 5.152442 5.102777 30 C 4.399821 4.435607 3.865025 4.448088 4.629443 31 C 3.697873 3.148363 2.576603 3.151962 3.612574 32 H 3.140269 4.481429 5.302871 6.716534 7.783284 33 H 1.078606 2.875341 3.607741 4.885381 5.939088 34 H 4.484401 2.706694 1.945562 2.485373 3.098318 35 H 4.912760 2.729988 2.171740 1.090742 2.152178 36 H 8.154531 5.756414 5.897169 4.962983 5.698476 37 H 8.782688 6.674644 6.895557 6.346275 7.063719 38 H 10.289991 8.469213 8.631381 8.302840 8.875738 39 H 8.794324 7.372982 6.986982 7.089985 7.238793 40 H 6.971106 5.207495 4.665533 4.631131 4.829304 41 H 4.091886 3.844224 2.736879 3.887735 3.869427 42 H 5.585205 6.171138 5.451197 6.200865 6.061680 43 H 5.033675 5.117217 4.713012 5.120762 5.330474 44 H 2.733611 1.089133 2.194303 2.805858 4.225727 45 H 3.310038 1.088408 2.179419 2.739960 4.202078 46 H 6.178456 4.279977 2.835956 2.184061 1.090844 47 H 6.880464 4.721546 3.533071 2.171997 1.091758 48 H 5.921376 4.258455 2.851417 2.182080 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442807 0.000000 18 C 2.237591 1.371131 0.000000 19 C 7.756916 6.620781 5.710380 0.000000 20 C 3.607320 2.539256 1.473481 4.236972 0.000000 21 C 4.739607 3.028624 2.508185 3.720366 1.405001 22 C 5.996145 4.409095 3.781446 2.454178 2.428736 23 C 6.344767 5.217247 4.281844 1.428545 2.808428 24 C 5.556259 4.955594 3.773699 2.454081 2.428902 25 C 4.170555 3.775305 2.494892 3.721691 1.404062 26 C 3.892481 6.283450 5.802075 10.361128 6.817380 27 C 4.896897 7.269651 6.590266 10.578176 7.410789 28 C 6.148967 8.560624 7.938935 11.906236 8.785168 29 C 6.612248 9.035336 8.600154 12.970981 9.598006 30 C 5.910751 8.270361 8.019892 12.805588 9.156586 31 C 4.572022 6.910782 6.672173 11.571861 7.834265 32 H 6.853763 8.010641 7.201959 9.235960 7.362257 33 H 5.761068 7.660858 7.300990 11.477026 8.201926 34 H 2.444170 4.208795 3.202832 7.153212 3.821241 35 H 2.116637 4.264103 4.338298 9.824278 5.713725 36 H 3.498682 1.078021 2.214163 6.618512 2.944251 37 H 4.851582 2.736831 2.734742 4.581304 2.163764 38 H 6.881951 5.066069 4.651456 2.677357 3.408915 39 H 6.192772 5.893618 4.640153 2.677662 3.409101 40 H 3.792683 4.052546 2.697988 4.590791 2.152945 41 H 4.912150 7.164161 6.308587 9.809353 6.941562 42 H 7.674033 10.099956 9.672940 13.982245 10.663601 43 H 6.557960 8.835822 8.725614 13.705343 9.937823 44 H 3.379944 5.135279 5.040486 9.981054 6.187762 45 H 2.576744 3.952118 3.600355 8.241806 4.568932 46 H 2.786733 4.830686 4.218761 8.602312 5.112620 47 H 2.699678 4.506407 4.409992 9.446752 5.593575 48 H 3.448943 5.730301 5.424517 10.266583 6.547444 21 22 23 24 25 21 C 0.000000 22 C 1.385776 0.000000 23 C 2.414572 1.404024 0.000000 24 C 2.789835 2.427142 1.402479 0.000000 25 C 2.415067 2.790250 2.414858 1.387402 0.000000 26 C 8.106365 9.150644 9.099744 7.976647 6.759679 27 C 8.756866 9.666679 9.416056 8.181112 7.091524 28 C 10.135702 11.045071 10.768368 9.510381 8.445718 29 C 10.915584 11.924156 11.770858 10.564327 9.418321 30 C 10.411202 11.520688 11.529892 10.416112 9.179553 31 C 9.062804 10.196384 10.267935 9.206916 7.938170 32 H 8.154504 8.648068 8.413600 7.642625 7.086189 33 H 9.247994 10.233360 10.293950 9.367436 8.284625 34 H 5.163267 6.059012 5.900890 4.771210 3.574313 35 H 6.823568 8.094857 8.424136 7.560485 6.182072 36 H 2.926761 4.252556 5.286846 5.303081 4.306082 37 H 1.082638 2.129165 3.388545 3.872296 3.402744 38 H 2.144854 1.082642 2.158996 3.408470 3.872877 39 H 3.872617 3.408775 2.157587 1.082784 2.146390 40 H 3.396333 3.871780 3.393612 2.139245 1.081537 41 H 8.302425 9.097815 8.717896 7.433618 6.445755 42 H 11.988473 12.985482 12.802258 11.574744 10.451284 43 H 11.148577 12.310339 12.400768 11.330723 10.061073 44 H 7.176043 8.345149 8.655769 7.860385 6.608372 45 H 5.534975 6.641140 6.931412 6.190032 4.987240 46 H 6.464070 7.451748 7.338007 6.185470 4.958105 47 H 6.781751 7.938585 8.104822 7.148122 5.839570 48 H 7.851484 8.955080 8.961098 7.850130 6.568552 26 27 28 29 30 26 C 0.000000 27 C 1.398755 0.000000 28 C 2.409385 1.384269 0.000000 29 C 2.836484 2.432960 1.384296 0.000000 30 C 2.450293 2.787819 2.377168 1.392182 0.000000 31 C 1.396005 2.376601 2.712989 2.395004 1.384515 32 H 5.717718 5.740209 6.556653 7.295781 7.278212 33 H 3.176264 3.714225 4.128410 4.122729 3.631633 34 H 3.209708 3.611769 4.993238 5.888932 5.653775 35 H 2.793970 4.077081 5.037048 5.106338 4.150777 36 H 7.332108 8.341779 9.627935 10.071897 9.261647 37 H 8.419921 9.211139 10.578862 11.248134 10.620306 38 H 10.133010 10.694266 12.075936 12.927367 12.478602 39 H 8.188184 8.208288 9.482388 10.626294 10.619576 40 H 5.928628 6.145286 7.476364 8.495793 8.347547 41 H 2.150426 1.080298 2.142846 3.403301 3.867932 42 H 3.918485 3.408094 2.149038 1.082181 2.164075 43 H 3.415549 3.869776 3.373385 2.162341 1.082465 44 H 2.779709 4.033052 4.980346 5.055774 4.121575 45 H 3.477798 4.499115 5.727599 6.170353 5.472671 46 H 3.354144 3.696249 4.754073 5.443396 5.216155 47 H 4.021357 4.760577 5.658641 5.964047 5.391221 48 H 2.682415 3.234710 3.954441 4.240144 3.826832 31 32 33 34 35 31 C 0.000000 32 H 6.535082 0.000000 33 H 3.118537 4.166932 0.000000 34 H 4.457459 5.188723 5.035712 0.000000 35 H 2.877176 7.161927 4.776158 3.486675 0.000000 36 H 7.903367 8.790532 8.569770 5.248914 5.201903 37 H 9.247462 8.587683 9.430482 5.697920 6.843812 38 H 11.137450 9.404248 11.084700 7.084011 8.962691 39 H 9.488069 7.712722 9.635464 5.046520 8.093179 40 H 7.165304 6.703093 7.672974 2.773880 5.640891 41 H 3.365612 5.430189 4.276607 3.167522 4.553559 42 H 3.387521 8.075343 4.890179 6.939210 6.112657 43 H 2.136438 8.048316 4.126845 6.577209 4.621864 44 H 2.870428 5.155226 2.709217 3.675969 2.536661 45 H 4.144331 4.602802 3.805070 2.590685 3.016402 46 H 4.250820 7.631588 6.316436 2.698611 3.065851 47 H 4.417285 8.726969 6.839077 3.908587 2.496198 48 H 3.045053 8.024289 5.751501 3.769071 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.291353 0.000000 38 H 4.703528 2.449776 0.000000 39 H 6.317832 4.955057 4.304014 0.000000 40 H 4.785203 4.300554 4.954411 2.465484 0.000000 41 H 8.237935 8.865157 10.145943 7.360646 5.456355 42 H 11.133003 12.327848 13.994535 11.594701 9.508542 43 H 9.778380 11.276604 13.238478 11.585271 9.269437 44 H 6.012472 7.197126 9.159290 8.366803 6.149254 45 H 4.845928 5.648752 7.465909 6.746378 4.650374 46 H 5.842280 6.897086 8.470658 6.411943 4.094333 47 H 5.398707 6.962015 8.858590 7.569622 5.201755 48 H 6.725441 8.131145 9.939159 8.114474 5.741286 41 42 43 44 45 41 H 0.000000 42 H 4.286841 0.000000 43 H 4.950015 2.519819 0.000000 44 H 4.509687 6.056718 4.601950 0.000000 45 H 4.567920 7.228762 6.129560 1.765383 0.000000 46 H 3.562726 6.390410 6.038533 4.795285 4.459347 47 H 4.950167 6.873023 5.955845 4.887352 4.838955 48 H 3.618798 5.132433 4.506732 4.414015 4.754352 46 47 48 46 H 0.000000 47 H 1.770608 0.000000 48 H 1.772432 1.767017 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): 0.2258549 0.0705710 0.0648455 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 3100.7901083840 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.002387 -0.001638 0.002323 Rot= 1.000000 0.000071 -0.000046 0.000048 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3191 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3668 734. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385719 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000027660 0.000009237 -0.000006046 2 9 0.000014630 -0.000012047 0.000002243 3 9 0.000079999 -0.000026494 -0.000062050 4 8 0.000052985 0.000026319 -0.000048979 5 7 -0.000062093 0.000025429 -0.000022833 6 7 0.000007398 0.000026960 -0.000006982 7 7 0.000052209 -0.000040608 0.000069896 8 7 -0.000045326 0.000027019 -0.000027034 9 7 -0.000074321 0.000060511 -0.000080762 10 6 0.000062577 0.000062414 -0.000031873 11 6 -0.000110076 -0.000127574 0.000040081 12 6 0.000014035 -0.000037489 -0.000031032 13 6 -0.000145691 -0.000001682 -0.000008257 14 6 0.000188018 0.000055180 0.000012965 15 6 -0.000070752 -0.000005481 0.000015730 16 6 -0.000028016 -0.000055003 0.000014998 17 6 0.000002065 -0.000002853 -0.000004222 18 6 0.000018089 -0.000028475 0.000055238 19 6 0.000105593 -0.000101578 0.000120746 20 6 0.000034162 0.000002476 -0.000023222 21 6 0.000022684 -0.000028310 -0.000039537 22 6 0.000010506 0.000012576 -0.000079633 23 6 -0.000002642 0.000014398 -0.000011877 24 6 -0.000069245 0.000028919 0.000028758 25 6 -0.000044408 0.000023842 0.000021242 26 6 0.000029652 -0.000039767 0.000005088 27 6 0.000066593 -0.000047026 -0.000016652 28 6 -0.000201989 0.000072365 0.000095918 29 6 0.000121820 -0.000032130 -0.000069367 30 6 -0.000021465 -0.000002956 0.000055002 31 6 -0.000053890 0.000055976 -0.000030510 32 1 0.000013837 0.000004014 0.000006810 33 1 0.000020517 0.000028088 -0.000027124 34 1 -0.000025018 -0.000013703 0.000029697 35 1 -0.000003997 0.000063693 -0.000016116 36 1 -0.000008981 0.000000947 -0.000005648 37 1 -0.000008527 0.000006464 0.000013031 38 1 0.000014314 -0.000008946 0.000011660 39 1 0.000009522 -0.000004448 0.000006942 40 1 0.000005924 -0.000004617 -0.000003478 41 1 -0.000012122 0.000017447 0.000008061 42 1 -0.000006549 -0.000001652 0.000017225 43 1 -0.000014683 0.000003065 0.000005138 44 1 -0.000015352 0.000031329 -0.000006604 45 1 0.000021584 -0.000016028 0.000028117 46 1 0.000020629 0.000009466 0.000007999 47 1 0.000000666 -0.000018798 -0.000003484 48 1 0.000007477 -0.000010471 -0.000009256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201989 RMS 0.000048192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124967 RMS 0.000024406 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= -5.49D-07 DEPred=-4.67D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.51D-02 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00231 0.00247 0.00374 0.00699 Eigenvalues --- 0.00836 0.01006 0.01286 0.01533 0.01578 Eigenvalues --- 0.01762 0.01829 0.01970 0.02040 0.02057 Eigenvalues --- 0.02113 0.02120 0.02146 0.02158 0.02159 Eigenvalues --- 0.02165 0.02187 0.02189 0.02194 0.02206 Eigenvalues --- 0.02228 0.02238 0.02259 0.02274 0.02286 Eigenvalues --- 0.02330 0.02429 0.02480 0.02514 0.02756 Eigenvalues --- 0.03787 0.04337 0.04533 0.05016 0.05307 Eigenvalues --- 0.05408 0.05491 0.05640 0.05780 0.06006 Eigenvalues --- 0.06848 0.08095 0.08656 0.09723 0.12861 Eigenvalues --- 0.15702 0.15938 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16031 0.16131 0.16432 0.16647 0.18197 Eigenvalues --- 0.18278 0.19495 0.21370 0.22041 0.22290 Eigenvalues --- 0.22418 0.22958 0.23366 0.23539 0.23739 Eigenvalues --- 0.24308 0.24532 0.24707 0.24968 0.25013 Eigenvalues --- 0.25029 0.25139 0.25499 0.25714 0.26601 Eigenvalues --- 0.26781 0.27164 0.28380 0.28980 0.29523 Eigenvalues --- 0.30141 0.32222 0.34208 0.34592 0.34718 Eigenvalues --- 0.34790 0.34884 0.35021 0.35245 0.35542 Eigenvalues --- 0.35642 0.35651 0.35674 0.35696 0.35779 Eigenvalues --- 0.35855 0.36003 0.36141 0.36246 0.37201 Eigenvalues --- 0.37670 0.38010 0.41371 0.41535 0.42170 Eigenvalues --- 0.42677 0.42967 0.43856 0.45193 0.46087 Eigenvalues --- 0.46328 0.46405 0.46740 0.47058 0.47165 Eigenvalues --- 0.48122 0.48614 0.48846 0.49396 0.50858 Eigenvalues --- 0.51382 0.52947 0.53973 0.56091 0.59473 Eigenvalues --- 0.63919 0.72081 1.34514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.54576042D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81470 -0.61341 -0.27939 -0.02287 0.05825 RFO-DIIS coefs: 0.00768 0.01917 0.01384 0.00204 0.00000 Iteration 1 RMS(Cart)= 0.00505097 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30645 -0.00002 0.00032 -0.00016 0.00016 3.30661 R2 3.25932 0.00001 -0.00009 0.00003 -0.00007 3.25925 R3 2.58471 -0.00002 -0.00004 -0.00002 -0.00006 2.58466 R4 2.57064 0.00011 -0.00004 0.00018 0.00014 2.57078 R5 2.67717 0.00001 0.00001 0.00009 0.00010 2.67727 R6 1.84383 0.00004 0.00003 0.00004 0.00007 1.84390 R7 2.57070 0.00005 0.00003 0.00004 0.00007 2.57077 R8 2.54965 -0.00008 -0.00002 -0.00009 -0.00011 2.54954 R9 2.75160 -0.00003 0.00004 -0.00002 0.00002 2.75163 R10 2.49743 0.00003 -0.00007 0.00006 -0.00001 2.49742 R11 2.57402 -0.00007 0.00008 -0.00010 -0.00002 2.57400 R12 2.50136 0.00008 -0.00002 0.00009 0.00007 2.50143 R13 2.46209 -0.00004 -0.00018 0.00002 -0.00016 2.46193 R14 2.61610 0.00001 0.00008 0.00001 0.00009 2.61619 R15 2.18590 -0.00012 0.00001 -0.00004 -0.00003 2.18586 R16 2.03995 0.00001 -0.00001 0.00002 0.00001 2.03996 R17 2.03827 0.00002 0.00001 0.00001 0.00002 2.03829 R18 2.95230 -0.00002 -0.00000 -0.00004 -0.00004 2.95226 R19 2.05816 0.00003 0.00002 0.00003 0.00005 2.05821 R20 2.05679 0.00003 -0.00000 0.00002 0.00002 2.05681 R21 2.97812 -0.00012 0.00001 -0.00027 -0.00025 2.97787 R22 2.89675 -0.00001 -0.00013 0.00005 -0.00008 2.89666 R23 2.91456 0.00002 -0.00002 0.00007 0.00005 2.91460 R24 2.85480 0.00001 0.00002 0.00001 0.00003 2.85483 R25 2.06120 0.00004 0.00002 0.00005 0.00007 2.06127 R26 2.06140 0.00001 -0.00000 0.00003 0.00003 2.06143 R27 2.06312 0.00001 0.00003 -0.00002 0.00001 2.06314 R28 2.06179 0.00001 -0.00000 0.00000 0.00000 2.06179 R29 2.59106 0.00001 0.00002 0.00001 0.00003 2.59109 R30 2.03716 -0.00000 -0.00002 -0.00000 -0.00002 2.03714 R31 2.78448 -0.00002 0.00001 -0.00002 -0.00001 2.78447 R32 2.69956 0.00006 0.00000 0.00005 0.00005 2.69961 R33 2.65507 -0.00003 0.00002 -0.00000 0.00002 2.65509 R34 2.65329 -0.00006 -0.00001 -0.00003 -0.00004 2.65325 R35 2.61874 -0.00001 -0.00001 -0.00002 -0.00003 2.61871 R36 2.04589 0.00002 -0.00001 0.00002 0.00000 2.04589 R37 2.65322 -0.00005 -0.00004 -0.00001 -0.00005 2.65317 R38 2.04590 0.00001 -0.00001 0.00002 0.00001 2.04590 R39 2.65030 -0.00004 -0.00004 -0.00002 -0.00006 2.65024 R40 2.62181 0.00000 0.00002 -0.00001 0.00001 2.62182 R41 2.04617 0.00001 -0.00002 0.00002 0.00000 2.04617 R42 2.04381 0.00000 -0.00002 -0.00001 -0.00002 2.04378 R43 2.64326 0.00000 0.00004 -0.00001 0.00003 2.64329 R44 2.63807 0.00004 -0.00006 0.00007 0.00002 2.63808 R45 2.61589 -0.00002 -0.00004 -0.00001 -0.00005 2.61584 R46 2.04147 -0.00001 0.00001 -0.00003 -0.00002 2.04145 R47 2.61594 -0.00006 0.00005 -0.00009 -0.00004 2.61590 R48 2.63084 0.00006 -0.00004 0.00009 0.00004 2.63089 R49 2.04503 -0.00002 0.00000 -0.00003 -0.00002 2.04500 R50 2.61635 -0.00002 0.00006 -0.00006 0.00001 2.61636 R51 2.04556 0.00001 0.00000 0.00001 0.00001 2.04557 A1 1.55938 0.00001 -0.00006 0.00001 -0.00006 1.55932 A2 1.87428 -0.00003 -0.00015 -0.00004 -0.00019 1.87409 A3 1.90614 -0.00003 0.00003 -0.00004 -0.00001 1.90613 A4 2.11575 0.00004 -0.00021 0.00013 -0.00008 2.11567 A5 2.26126 -0.00001 0.00019 -0.00009 0.00009 2.26136 A6 1.79487 0.00004 -0.00006 0.00007 0.00001 1.79488 A7 1.79297 0.00004 -0.00008 0.00008 -0.00001 1.79296 A8 1.96720 0.00003 0.00015 -0.00000 0.00015 1.96735 A9 2.00268 -0.00005 0.00009 -0.00009 -0.00001 2.00267 A10 2.12579 0.00003 0.00005 0.00001 0.00006 2.12585 A11 2.15469 0.00002 -0.00013 0.00008 -0.00005 2.15464 A12 1.92810 -0.00000 0.00003 -0.00002 0.00002 1.92812 A13 2.14994 0.00004 -0.00009 0.00020 0.00011 2.15005 A14 2.20510 -0.00004 0.00005 -0.00019 -0.00013 2.20496 A15 1.98770 -0.00000 -0.00004 -0.00003 -0.00007 1.98763 A16 1.89190 -0.00000 0.00004 -0.00001 0.00004 1.89194 A17 1.85481 -0.00001 -0.00018 0.00002 -0.00017 1.85464 A18 1.92741 0.00000 0.00002 0.00005 0.00007 1.92747 A19 1.90779 0.00001 0.00010 -0.00005 0.00005 1.90784 A20 1.89077 0.00001 0.00006 0.00002 0.00008 1.89085 A21 1.91499 -0.00001 0.00010 -0.00013 -0.00003 1.91496 A22 1.92432 0.00002 -0.00009 0.00016 0.00007 1.92440 A23 1.86670 -0.00002 -0.00005 0.00001 -0.00004 1.86666 A24 1.90022 -0.00002 -0.00012 -0.00002 -0.00014 1.90008 A25 1.92481 0.00002 0.00001 0.00004 0.00006 1.92487 A26 1.93276 -0.00000 0.00015 -0.00006 0.00008 1.93284 A27 1.95977 0.00003 0.00003 0.00011 0.00015 1.95992 A28 1.93460 0.00005 0.00005 0.00013 0.00018 1.93478 A29 1.87907 -0.00004 -0.00010 -0.00013 -0.00023 1.87884 A30 1.91387 -0.00006 0.00005 -0.00020 -0.00015 1.91371 A31 1.89237 0.00002 0.00004 0.00006 0.00010 1.89248 A32 1.88172 0.00001 -0.00008 0.00003 -0.00005 1.88167 A33 1.93591 -0.00004 0.00000 -0.00015 -0.00015 1.93576 A34 1.91831 0.00003 0.00006 0.00008 0.00015 1.91845 A35 1.93294 0.00002 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-0.00033 3.11229 D42 3.09268 0.00002 -0.00020 0.00002 -0.00019 3.09249 D43 -1.04325 -0.00000 -0.00008 -0.00007 -0.00015 -1.04340 D44 1.01095 0.00001 -0.00021 -0.00004 -0.00025 1.01070 D45 0.97363 0.00001 -0.00024 0.00001 -0.00022 0.97341 D46 3.12088 -0.00002 -0.00011 -0.00007 -0.00018 3.12070 D47 -1.10810 -0.00001 -0.00024 -0.00004 -0.00029 -1.10838 D48 -0.01667 0.00001 -0.00017 0.00014 -0.00003 -0.01670 D49 3.13505 0.00001 -0.00000 0.00012 0.00012 3.13517 D50 2.06480 0.00000 -0.00007 0.00001 -0.00006 2.06474 D51 -1.06667 0.00000 0.00010 -0.00000 0.00009 -1.06658 D52 -2.11389 -0.00001 -0.00011 -0.00003 -0.00014 -2.11403 D53 1.03782 -0.00001 0.00005 -0.00004 0.00001 1.03783 D54 1.03378 0.00001 -0.00019 -0.00030 -0.00049 1.03329 D55 3.12644 0.00001 -0.00013 -0.00036 -0.00049 3.12595 D56 -1.07326 0.00003 -0.00018 -0.00019 -0.00037 -1.07363 D57 -1.12510 -0.00002 -0.00031 -0.00040 -0.00071 -1.12580 D58 0.96757 -0.00002 -0.00025 -0.00046 -0.00072 0.96686 D59 3.05105 -0.00001 -0.00031 -0.00029 -0.00059 3.05046 D60 3.10770 -0.00001 -0.00027 -0.00035 -0.00062 3.10708 D61 -1.08282 -0.00001 -0.00021 -0.00042 -0.00062 -1.08344 D62 1.00066 0.00000 -0.00026 -0.00024 -0.00050 1.00016 D63 2.32202 -0.00001 0.00258 -0.00023 0.00235 2.32437 D64 -0.84520 -0.00001 0.00246 -0.00043 0.00203 -0.84317 D65 -1.78761 0.00001 0.00269 -0.00014 0.00255 -1.78506 D66 1.32836 0.00001 0.00257 -0.00034 0.00223 1.33059 D67 0.26943 0.00001 0.00272 -0.00016 0.00256 0.27199 D68 -2.89779 0.00001 0.00260 -0.00036 0.00224 -2.89555 D69 -0.01003 -0.00001 -0.00005 0.00002 -0.00003 -0.01005 D70 -3.13621 -0.00001 -0.00039 -0.00002 -0.00041 -3.13662 D71 3.11323 -0.00000 0.00080 -0.00011 0.00070 3.11393 D72 -0.01295 -0.00000 0.00046 -0.00015 0.00032 -0.01263 D73 2.92202 0.00001 0.00580 0.00016 0.00595 2.92797 D74 -0.22290 0.00001 0.00589 0.00012 0.00602 -0.21688 D75 -0.23581 0.00001 0.00615 0.00020 0.00635 -0.22946 D76 2.90246 0.00001 0.00625 0.00016 0.00642 2.90888 D77 3.13040 0.00000 0.00036 0.00002 0.00038 3.13078 D78 -0.02413 -0.00000 0.00067 -0.00004 0.00062 -0.02351 D79 -0.00792 0.00000 0.00026 0.00005 0.00032 -0.00760 D80 3.12073 -0.00000 0.00057 -0.00001 0.00056 3.12129 D81 -3.13207 -0.00000 -0.00028 -0.00003 -0.00032 -3.13239 D82 0.00239 -0.00000 -0.00017 -0.00003 -0.00020 0.00219 D83 0.00629 -0.00000 -0.00019 -0.00007 -0.00026 0.00603 D84 3.14075 -0.00000 -0.00008 -0.00006 -0.00014 3.14061 D85 0.00444 -0.00000 -0.00017 -0.00002 -0.00018 0.00426 D86 3.13882 -0.00000 0.00001 -0.00001 -0.00001 3.13881 D87 -3.12442 0.00000 -0.00047 0.00005 -0.00042 -3.12484 D88 0.00996 0.00000 -0.00030 0.00005 -0.00025 0.00972 D89 3.14041 0.00000 0.00002 0.00004 0.00006 3.14047 D90 0.00080 0.00000 -0.00001 -0.00001 -0.00002 0.00078 D91 0.00601 0.00000 -0.00015 0.00003 -0.00012 0.00590 D92 -3.13360 0.00000 -0.00018 -0.00001 -0.00020 -3.13379 D93 3.14118 -0.00000 0.00005 -0.00005 -0.00000 3.14117 D94 0.00175 -0.00000 -0.00001 -0.00006 -0.00007 0.00168 D95 -0.00240 -0.00000 0.00009 -0.00001 0.00008 -0.00232 D96 3.14136 -0.00000 0.00002 -0.00002 0.00001 3.14137 D97 -0.00121 0.00000 0.00002 0.00005 0.00006 -0.00115 D98 -3.13566 -0.00000 -0.00010 0.00004 -0.00006 -3.13572 D99 3.13821 0.00000 0.00008 0.00005 0.00013 3.13834 D100 0.00376 0.00000 -0.00003 0.00005 0.00001 0.00377 D101 -3.13308 -0.00000 0.00018 -0.00008 0.00010 -3.13298 D102 0.01024 -0.00000 0.00020 -0.00017 0.00003 0.01027 D103 -0.00095 -0.00000 0.00003 -0.00007 -0.00004 -0.00100 D104 -3.14082 -0.00000 0.00004 -0.00016 -0.00011 -3.14093 D105 -0.00675 -0.00000 -0.00019 -0.00003 -0.00022 -0.00696 D106 3.13421 -0.00000 -0.00019 0.00008 -0.00011 3.13410 D107 -3.13858 -0.00000 -0.00003 -0.00004 -0.00007 -3.13864 D108 0.00238 0.00000 -0.00003 0.00007 0.00004 0.00242 D109 3.14096 0.00000 -0.00003 0.00005 0.00002 3.14098 D110 -0.00085 0.00000 0.00000 0.00003 0.00004 -0.00081 D111 -0.00237 0.00000 -0.00004 0.00013 0.00009 -0.00228 D112 3.13901 0.00001 -0.00001 0.00012 0.00010 3.13911 D113 -3.14050 -0.00000 -0.00001 -0.00000 -0.00001 -3.14051 D114 0.00065 0.00000 0.00004 -0.00002 0.00002 0.00067 D115 0.00131 -0.00000 -0.00004 0.00002 -0.00002 0.00129 D116 -3.14073 -0.00000 0.00001 -0.00000 0.00001 -3.14072 D117 0.00007 0.00000 0.00004 -0.00003 0.00001 0.00008 D118 -3.14110 0.00000 0.00002 0.00003 0.00006 -3.14105 D119 -3.14108 -0.00000 -0.00001 -0.00001 -0.00001 -3.14109 D120 0.00094 0.00000 -0.00002 0.00005 0.00003 0.00097 D121 3.13901 0.00000 -0.00001 0.00009 0.00008 3.13909 D122 -0.00196 -0.00000 -0.00001 -0.00002 -0.00002 -0.00198 D123 -0.00300 0.00000 0.00001 0.00003 0.00004 -0.00296 D124 3.13922 -0.00000 0.00001 -0.00008 -0.00007 3.13915 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.032586 0.001800 NO RMS Displacement 0.005051 0.001200 NO Predicted change in Energy=-3.749613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936958 8.069862 6.758617 2 9 0 -1.995933 10.803451 2.728707 3 9 0 2.421304 9.282917 -0.059953 4 8 0 1.111799 8.451596 4.486298 5 7 0 1.109945 11.293775 5.057817 6 7 0 2.119122 11.105599 5.950469 7 7 0 2.631265 12.786039 4.528255 8 7 0 -0.481338 7.374427 6.519549 9 7 0 3.725370 4.040064 11.961536 10 6 0 3.003696 12.019138 5.590553 11 6 0 1.437719 12.301775 4.223111 12 6 0 -0.095765 10.478423 5.098857 13 6 0 -0.038814 9.218242 4.177240 14 6 0 -1.342114 8.361923 4.403813 15 6 0 -1.400620 7.129370 3.478499 16 6 0 -1.452312 7.921151 5.844585 17 6 0 -2.153689 7.341275 8.111509 18 6 0 -0.849762 7.041288 7.811802 19 6 0 2.955728 4.548564 11.263642 20 6 0 0.130297 6.407051 8.710894 21 6 0 -0.116718 6.286752 10.088779 22 6 0 0.802861 5.677984 10.927891 23 6 0 2.004028 5.175731 10.402392 24 6 0 2.265845 5.294606 9.029739 25 6 0 1.337093 5.904361 8.198763 26 6 0 0.085784 9.639096 2.708573 27 6 0 1.207581 9.268075 1.959925 28 6 0 1.316138 9.661437 0.637197 29 6 0 0.352857 10.420167 -0.005168 30 6 0 -0.769668 10.798154 0.726474 31 6 0 -0.877087 10.405821 2.049889 32 1 0 3.940963 12.140125 6.112292 33 1 0 0.790336 12.648305 3.433036 34 1 0 0.935479 7.986938 5.325997 35 1 0 -2.199240 8.999562 4.183476 36 1 0 -2.696875 7.167331 9.026276 37 1 0 -1.029489 6.681197 10.516997 38 1 0 0.600157 5.594685 11.988124 39 1 0 3.191158 4.908703 8.620718 40 1 0 1.541903 5.988368 7.140136 41 1 0 1.985214 8.673816 2.417272 42 1 0 0.474923 10.706725 -1.041543 43 1 0 -1.557993 11.391128 0.280752 44 1 0 -0.944739 11.106471 4.832274 45 1 0 -0.215040 10.162532 6.133576 46 1 0 -0.540011 6.479115 3.641275 47 1 0 -2.308531 6.556935 3.678414 48 1 0 -1.415228 7.432959 2.430636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959659 0.000000 3 F 8.756447 5.440646 0.000000 4 O 4.658495 4.275319 4.803572 0.000000 5 N 5.446445 3.913011 5.652856 2.899073 0.000000 6 N 5.952541 5.234952 6.287977 3.194093 1.360395 7 N 7.630330 5.346025 5.776469 4.593249 2.195837 8 N 2.563367 5.331294 7.440263 2.798658 4.475504 9 N 9.364627 12.795384 13.179692 9.064852 10.349788 10 C 7.228590 5.887643 6.305101 4.186408 2.096723 11 C 6.593608 4.033384 5.331564 3.872902 1.349160 12 C 4.077787 3.055142 5.863292 2.437513 1.456098 13 C 4.047409 2.905418 4.900017 1.416748 2.530396 14 C 2.859008 3.032247 5.910732 2.456935 3.877637 15 C 3.742196 3.796770 5.636089 3.012671 5.112676 16 C 1.749783 4.279238 7.191862 2.949742 4.307989 17 C 1.724722 6.402040 9.564169 5.003836 5.966457 18 C 2.554124 6.426931 8.814153 4.110433 5.432176 19 C 8.210879 11.682795 12.285093 8.035305 9.349709 20 C 3.998046 7.722419 9.510367 4.794864 6.179381 21 C 4.714150 8.837573 10.881880 6.130546 7.203164 22 C 6.090170 10.066295 11.676798 7.020148 8.129525 23 C 6.787226 10.322615 11.247389 6.821109 8.172780 24 C 6.318955 9.392184 9.927401 5.651659 7.287132 25 C 5.003091 8.064221 8.988690 4.507944 6.242029 26 C 5.291721 2.385304 3.639540 2.371323 3.050543 27 C 6.452935 3.634682 2.356533 2.656761 3.702693 28 C 7.621923 4.080248 1.360399 4.039932 4.716877 29 C 7.880076 3.624609 2.361103 4.962312 5.193283 30 C 6.966166 2.347912 3.618938 4.814824 4.747538 31 C 5.645519 1.367742 4.073295 3.702804 3.712734 32 H 8.018140 6.962908 6.969190 4.924761 3.137338 33 H 6.776013 3.415093 5.117310 4.338787 2.139349 34 H 4.129775 4.824090 5.735477 0.975750 3.322278 35 H 2.835475 2.326308 6.279842 3.369711 4.120510 36 H 2.452443 7.305619 10.641006 6.063557 6.875179 37 H 4.437594 8.864787 11.425795 6.639936 7.460275 38 H 6.781256 10.936533 12.730899 8.043700 8.987139 39 H 7.142419 9.816810 9.750921 5.828314 7.602293 40 H 4.953622 7.427114 7.966724 3.646277 5.715767 41 H 6.590888 4.525690 2.588015 2.256791 3.821356 42 H 8.912713 4.508798 2.603679 6.004019 6.160363 43 H 7.409122 2.555316 4.516130 5.784053 5.472452 44 H 4.111049 2.371039 6.212043 3.376005 2.075495 45 H 3.489811 3.895573 6.788507 2.720538 2.047573 46 H 4.241892 4.653211 5.507248 2.707992 5.282982 47 H 3.488770 4.362633 6.616472 3.992627 6.002199 48 H 4.631709 3.433116 4.934000 3.413098 5.308906 6 7 8 9 10 6 N 0.000000 7 N 2.260279 0.000000 8 N 4.583437 6.552793 0.000000 9 N 9.414603 11.530083 7.643925 0.000000 10 C 1.321576 1.362101 5.880632 10.236008 0.000000 11 C 2.208825 1.323698 5.764995 11.548698 2.098109 12 C 2.454448 3.617647 3.435378 10.156274 3.496030 13 C 3.370926 4.470091 3.013618 10.078585 4.370279 14 C 4.679749 5.947774 2.488458 10.073581 5.802554 15 C 5.857441 7.025382 3.186396 10.381787 6.911483 16 C 4.786133 6.486561 1.302795 8.904399 6.059211 17 C 6.090743 8.085849 2.309154 7.764279 7.405150 18 C 5.366326 7.476724 1.384426 6.867275 6.675483 19 C 8.480827 10.645502 6.504256 1.156709 9.380604 20 C 5.801011 8.027503 2.472227 5.393872 7.034804 21 C 6.733935 8.983962 3.749052 4.828713 7.926618 22 C 7.481062 9.737703 4.894953 3.506032 8.575611 23 C 7.415942 9.634091 5.107619 2.585283 8.425281 24 C 6.578075 8.747483 4.263064 3.507068 7.588923 25 C 5.720077 7.906011 2.878809 4.830935 6.853527 26 C 4.098168 4.437788 4.469216 11.411094 4.741794 27 C 4.486852 4.582496 5.218096 11.563027 4.896512 28 C 5.564283 5.160720 6.562271 12.870310 5.739542 29 C 6.249729 5.598251 7.248748 13.974318 6.394977 30 C 5.977437 5.474629 6.735337 13.860150 6.276012 31 C 4.968046 4.910832 5.415148 12.646984 5.495413 32 H 2.101318 2.154458 6.514176 9.993554 1.079500 33 H 3.237759 2.146508 6.241595 12.468021 3.154313 34 H 3.393674 5.152034 1.951181 8.209244 4.539399 35 H 5.119171 6.147362 3.324077 10.963386 6.178046 36 H 6.940056 8.954951 3.351891 7.722745 8.236549 37 H 7.095228 9.302432 4.093974 5.627696 8.308432 38 H 8.314488 10.558912 5.851703 3.490632 9.379740 39 H 6.832351 8.894614 4.897135 3.492990 7.731451 40 H 5.285314 7.363217 2.529781 5.639974 6.395955 41 H 4.291268 4.667334 4.959936 10.751408 4.722097 42 H 7.193797 6.324239 8.317978 14.969630 7.218158 43 H 6.763756 6.126740 7.497711 14.778119 7.028327 44 H 3.261534 3.962471 4.121867 11.071151 4.122873 45 H 2.524126 4.190620 2.827264 9.326123 3.755279 46 H 5.814440 7.114844 3.014878 9.662773 6.859256 47 H 6.742158 7.995346 3.475482 10.552379 7.855679 48 H 6.194283 7.030617 4.194615 11.347931 7.109501 11 12 13 14 15 11 C 0.000000 12 C 2.538329 0.000000 13 C 3.419127 1.562266 0.000000 14 C 4.825200 2.552654 1.575819 0.000000 15 C 5.946796 3.942634 2.589622 1.542342 0.000000 16 C 5.492843 2.989310 2.541744 1.510711 2.495587 17 C 7.254269 4.811738 4.845015 3.930316 4.698596 18 C 6.766387 4.443251 4.313561 3.687937 4.369064 19 C 10.582330 9.081818 8.999459 8.948207 9.286915 20 C 7.523118 5.447383 5.337172 4.953833 5.499401 21 C 8.544170 6.516891 6.598939 6.174688 6.786326 22 C 9.446254 7.604563 7.668972 7.373468 7.902866 23 C 9.449059 7.788142 7.698546 7.571752 7.959185 24 C 8.537556 6.921054 6.652301 6.620044 6.901129 25 C 7.532784 5.708287 5.389580 5.255416 5.592550 26 C 3.348344 2.539859 1.532849 2.558105 3.016771 27 C 3.791874 3.607846 2.544106 3.646183 3.699032 28 C 4.454767 4.750510 3.816310 4.789826 4.676017 29 C 4.753495 5.124034 4.369275 5.152515 5.102936 30 C 4.399989 4.435550 3.864978 4.448117 4.629440 31 C 3.698089 3.148323 2.576561 3.151940 3.612498 32 H 3.140281 4.481460 5.302872 6.715996 7.783125 33 H 1.078614 2.875504 3.606475 4.884959 5.938097 34 H 4.481787 2.706022 1.945507 2.485652 3.099360 35 H 4.912602 2.729388 2.171474 1.090778 2.152302 36 H 8.156456 5.757927 5.897853 4.962820 5.697328 37 H 8.791530 6.681841 6.900039 6.347723 7.062510 38 H 10.294755 8.473323 8.634139 8.303722 8.875364 39 H 8.779009 7.364044 6.982073 7.089257 7.242803 40 H 6.955501 5.197054 4.659346 4.630203 4.834038 41 H 4.089363 3.844214 2.736892 3.887767 3.869804 42 H 5.584599 6.171087 5.451165 6.200937 6.061840 43 H 5.034458 5.117155 4.712957 5.120774 5.330379 44 H 2.734216 1.089159 2.194351 2.806069 4.225857 45 H 3.310264 1.088419 2.179447 2.739446 4.201798 46 H 6.176837 4.279762 2.835714 2.183987 1.090859 47 H 6.879991 4.721447 3.533129 2.172131 1.091765 48 H 5.920950 4.258549 2.851733 2.182144 1.091053 16 17 18 19 20 16 C 0.000000 17 C 2.442771 0.000000 18 C 2.237671 1.371147 0.000000 19 C 7.757019 6.621278 5.710571 0.000000 20 C 3.607337 2.539415 1.473478 4.237164 0.000000 21 C 4.740069 3.028344 2.508247 3.720420 1.405011 22 C 5.996466 4.409051 3.781503 2.454212 2.428777 23 C 6.344858 5.217695 4.282006 1.428574 2.808591 24 C 5.555955 4.956236 3.773760 2.454148 2.428942 25 C 4.170177 3.775962 2.494929 3.721781 1.404042 26 C 3.892512 6.283864 5.802310 10.360468 6.817327 27 C 4.896920 7.269986 6.590578 10.577758 7.410910 28 C 6.148968 8.560853 7.939223 11.905926 8.785319 29 C 6.612362 9.035640 8.600473 12.970611 9.598144 30 C 5.910855 8.270688 8.020121 12.804994 9.156565 31 C 4.572110 6.911179 6.672366 11.571136 7.834154 32 H 6.852652 8.010657 7.199828 9.227074 7.358128 33 H 5.761166 7.662896 7.300833 11.472277 8.200286 34 H 2.444342 4.209385 3.203212 7.152584 3.821242 35 H 2.116637 4.263969 4.338281 9.824145 5.713612 36 H 3.498619 1.078010 2.214196 6.619341 2.944553 37 H 4.852597 2.736037 2.734967 4.581219 2.163854 38 H 6.882452 5.065806 4.651515 2.677305 3.408950 39 H 6.192219 5.894412 4.640182 2.677719 3.409113 40 H 3.792022 4.053557 2.698117 4.590777 2.152954 41 H 4.912186 7.164532 6.308977 9.809070 6.941802 42 H 7.674139 10.100208 9.673259 13.981950 10.663770 43 H 6.558060 8.836115 8.725791 13.704680 9.937739 44 H 3.380631 5.137280 5.041063 9.979092 6.187401 45 H 2.576461 3.953489 3.600206 8.239417 4.567873 46 H 2.786814 4.830142 4.219630 8.605098 5.114249 47 H 2.699350 4.504609 4.409933 9.448898 5.594301 48 H 3.448877 5.729403 5.424953 10.268739 6.548495 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.414599 1.403998 0.000000 24 C 2.789718 2.426990 1.402446 0.000000 25 C 2.414943 2.790124 2.414888 1.387408 0.000000 26 C 8.108431 9.152147 9.099238 7.973982 6.756938 27 C 8.759014 9.668349 9.415777 8.178670 7.089037 28 C 10.137750 11.046707 10.768184 9.508202 8.443538 29 C 10.917572 11.925711 11.770632 10.562217 9.416247 30 C 10.413062 11.522062 11.529459 10.413817 9.177296 31 C 9.064692 10.197725 10.267374 9.204392 7.935640 32 H 8.157157 8.648523 8.405918 7.627493 7.072359 33 H 9.251542 10.235155 10.290012 9.358264 8.275983 34 H 5.165447 6.060534 5.900378 4.768252 3.570883 35 H 6.824136 8.095222 8.424017 7.559758 6.181298 36 H 2.926012 4.252346 5.287595 5.304309 4.307292 37 H 1.082640 2.129032 3.388479 3.872182 3.402704 38 H 2.144849 1.082646 2.158917 3.408314 3.872755 39 H 3.872501 3.408637 2.157532 1.082785 2.146378 40 H 3.396256 3.871641 3.393560 2.139157 1.081524 41 H 8.304710 9.099649 8.717745 7.431186 6.443258 42 H 11.990424 12.987037 12.802097 11.572776 10.449368 43 H 11.150307 12.311589 12.400272 11.328464 10.058879 44 H 7.179565 8.347402 8.654196 7.855210 6.603177 45 H 5.538499 6.643249 6.929303 6.183789 4.980576 46 H 6.464247 7.452509 7.340548 6.189623 4.962314 47 H 6.780105 7.937773 8.106650 7.152277 5.843799 48 H 7.851566 8.955624 8.962996 7.853089 6.571391 26 27 28 29 30 26 C 0.000000 27 C 1.398771 0.000000 28 C 2.409330 1.384242 0.000000 29 C 2.836510 2.432993 1.384274 0.000000 30 C 2.450292 2.787841 2.377117 1.392206 0.000000 31 C 1.396013 2.376637 2.712940 2.395043 1.384519 32 H 5.718641 5.741272 6.558221 7.297676 7.279970 33 H 3.174363 3.710810 4.124872 4.120344 3.630723 34 H 3.209753 3.611896 4.993365 5.889089 5.653855 35 H 2.793865 4.077097 5.037069 5.106473 4.150841 36 H 7.332543 8.342136 9.628161 10.072179 9.261950 37 H 8.424042 9.215200 10.582733 11.251965 10.624085 38 H 10.135675 10.697081 12.078686 12.930023 12.481077 39 H 8.183729 8.203954 9.478438 10.622527 10.615689 40 H 5.923416 6.140264 7.471989 8.491763 8.343409 41 H 2.150455 1.080289 2.142831 3.403314 3.867944 42 H 3.918498 3.408124 2.149055 1.082168 2.164081 43 H 3.415543 3.869803 3.373354 2.162375 1.082471 44 H 2.779437 4.032688 4.979795 5.055256 4.121081 45 H 3.477804 4.499252 5.727633 6.170337 5.472511 46 H 3.353660 3.695851 4.753624 5.442945 5.215640 47 H 4.021574 4.760938 5.659077 5.964589 5.391659 48 H 2.682784 3.235483 3.955110 4.240599 3.826938 31 32 33 34 35 31 C 0.000000 32 H 6.536401 0.000000 33 H 3.118033 4.166907 0.000000 34 H 4.457496 5.186536 5.033161 0.000000 35 H 2.877125 7.161394 4.776406 3.486721 0.000000 36 H 7.903760 8.790955 8.572401 5.249554 5.201674 37 H 9.251376 8.596901 9.439314 5.701976 6.845189 38 H 11.139919 9.408995 11.089602 7.086554 8.963389 39 H 9.483919 7.690766 9.621717 5.041707 8.092010 40 H 7.160728 6.682520 7.659126 2.766430 5.639617 41 H 3.365648 5.430785 4.272713 3.167716 4.553597 42 H 3.387540 8.077464 4.887850 6.939374 6.112804 43 H 2.136425 8.050241 4.126989 6.577265 4.621910 44 H 2.870044 5.155286 2.710278 3.675658 2.536489 45 H 4.144152 4.602574 3.805623 2.590190 3.015367 46 H 4.250311 7.630995 6.314435 2.699794 3.065889 47 H 4.417584 8.726509 6.838712 3.909353 2.496690 48 H 3.045074 8.025010 5.750579 3.770389 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.288832 0.000000 38 H 4.702785 2.449586 0.000000 39 H 6.319400 4.954944 4.303868 0.000000 40 H 4.786932 4.300611 4.954277 2.465327 0.000000 41 H 8.238349 8.869301 10.148923 7.356162 5.451018 42 H 11.133220 12.331584 13.997173 11.591129 9.504799 43 H 9.778635 11.280225 13.240806 11.581507 9.265546 44 H 6.014686 7.204602 9.163660 8.358844 6.140406 45 H 4.847520 5.656624 7.470309 6.737268 4.639360 46 H 5.841569 6.896084 8.470660 6.417372 4.100882 47 H 5.396575 6.958276 8.856505 7.575593 5.208900 48 H 6.724258 8.130386 9.939145 8.118360 5.745508 41 42 43 44 45 41 H 0.000000 42 H 4.286852 0.000000 43 H 4.950033 2.519844 0.000000 44 H 4.509398 6.056151 4.601464 0.000000 45 H 4.568184 7.228729 6.129317 1.765465 0.000000 46 H 3.562535 6.389957 6.037986 4.795279 4.459230 47 H 4.950546 6.873599 5.956244 4.887699 4.838477 48 H 3.619795 5.132858 4.506605 4.414059 4.754239 46 47 48 46 H 0.000000 47 H 1.770620 0.000000 48 H 1.772419 1.767020 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): 0.2258557 0.0706041 0.0648387 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 3100.8812674868 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.002500 -0.001527 0.002175 Rot= 1.000000 0.000066 -0.000049 0.000048 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2282 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2136 328. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385762 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 0.000043566 -0.000005250 -0.000015970 2 9 0.000004043 -0.000002830 0.000003104 3 9 0.000050350 -0.000016547 -0.000040368 4 8 0.000025154 0.000019983 -0.000012990 5 7 -0.000038770 -0.000015127 -0.000017478 6 7 -0.000012373 0.000021202 -0.000004010 7 7 0.000027440 -0.000037892 0.000071820 8 7 0.000004899 -0.000009753 -0.000019764 9 7 -0.000049681 0.000038267 -0.000055066 10 6 0.000068875 0.000062980 -0.000043675 11 6 -0.000083955 -0.000075525 0.000018651 12 6 0.000022376 0.000011665 -0.000012501 13 6 -0.000106575 -0.000020121 0.000015549 14 6 0.000151965 0.000046080 0.000006475 15 6 -0.000048150 -0.000005645 0.000007889 16 6 -0.000088432 -0.000011340 0.000021613 17 6 0.000007699 -0.000001960 0.000024261 18 6 0.000001275 -0.000009725 0.000019949 19 6 0.000066218 -0.000063853 0.000076984 20 6 0.000019936 -0.000000641 -0.000014488 21 6 0.000015739 -0.000017312 -0.000016037 22 6 -0.000006233 0.000013204 -0.000049290 23 6 0.000007655 0.000004446 -0.000012227 24 6 -0.000046940 0.000018669 0.000015786 25 6 -0.000022666 0.000011486 0.000009232 26 6 0.000041788 -0.000030643 -0.000008069 27 6 0.000038651 -0.000036410 -0.000001826 28 6 -0.000137561 0.000053592 0.000046140 29 6 0.000085797 -0.000023409 -0.000038924 30 6 -0.000021693 -0.000000956 0.000046261 31 6 -0.000037423 0.000038761 -0.000042669 32 1 0.000008520 -0.000002039 0.000008862 33 1 0.000019360 0.000015777 -0.000020586 34 1 -0.000020448 -0.000001268 -0.000006601 35 1 -0.000003250 0.000030983 -0.000013520 36 1 -0.000008320 0.000000789 -0.000002764 37 1 -0.000004926 0.000004459 0.000008631 38 1 0.000007203 -0.000006225 0.000008862 39 1 0.000008203 -0.000003661 0.000001238 40 1 0.000003967 -0.000005540 -0.000001232 41 1 -0.000010321 0.000012921 0.000009071 42 1 -0.000001860 -0.000001719 0.000010881 43 1 -0.000010036 0.000002464 0.000004831 44 1 -0.000007947 0.000015636 0.000002974 45 1 0.000012212 -0.000012782 0.000014668 46 1 0.000013870 0.000007624 0.000006190 47 1 0.000003729 -0.000007269 -0.000000772 48 1 0.000007071 -0.000005546 -0.000009095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151965 RMS 0.000034644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087171 RMS 0.000017266 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= -4.35D-07 DEPred=-3.75D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.49D-02 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00227 0.00249 0.00372 0.00692 Eigenvalues --- 0.00839 0.01006 0.01275 0.01545 0.01585 Eigenvalues --- 0.01762 0.01823 0.01955 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02145 0.02158 0.02159 Eigenvalues --- 0.02161 0.02187 0.02191 0.02194 0.02207 Eigenvalues --- 0.02228 0.02238 0.02258 0.02275 0.02285 Eigenvalues --- 0.02331 0.02428 0.02479 0.02523 0.02764 Eigenvalues --- 0.03825 0.04335 0.04525 0.05021 0.05379 Eigenvalues --- 0.05404 0.05475 0.05612 0.05784 0.05983 Eigenvalues --- 0.06858 0.08113 0.08659 0.09724 0.12860 Eigenvalues --- 0.15617 0.15940 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16042 0.16095 0.16269 0.16613 0.17675 Eigenvalues --- 0.18214 0.19355 0.21338 0.22044 0.22216 Eigenvalues --- 0.22464 0.22967 0.23251 0.23490 0.23958 Eigenvalues --- 0.24172 0.24447 0.24706 0.24945 0.25012 Eigenvalues --- 0.25025 0.25173 0.25244 0.25542 0.25773 Eigenvalues --- 0.26815 0.27238 0.28331 0.28816 0.29516 Eigenvalues --- 0.30358 0.32192 0.34322 0.34601 0.34723 Eigenvalues --- 0.34812 0.34844 0.35058 0.35193 0.35533 Eigenvalues --- 0.35632 0.35646 0.35678 0.35705 0.35786 Eigenvalues --- 0.35814 0.35984 0.36142 0.36244 0.37187 Eigenvalues --- 0.37491 0.37982 0.41225 0.41497 0.42166 Eigenvalues --- 0.42261 0.42851 0.43998 0.45193 0.46014 Eigenvalues --- 0.46342 0.46409 0.46728 0.46743 0.47250 Eigenvalues --- 0.48072 0.48259 0.48989 0.49343 0.50685 Eigenvalues --- 0.51400 0.52270 0.53533 0.54377 0.59332 Eigenvalues --- 0.64141 0.66725 1.31792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.34604218D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68462 -0.94741 0.14128 0.12150 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113190 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30661 -0.00004 -0.00000 -0.00009 -0.00009 3.30652 R2 3.25925 0.00001 0.00000 0.00001 0.00001 3.25926 R3 2.58466 -0.00000 -0.00003 -0.00000 -0.00003 2.58463 R4 2.57078 0.00007 0.00013 0.00008 0.00021 2.57099 R5 2.67727 -0.00001 0.00007 -0.00001 0.00006 2.67733 R6 1.84390 -0.00000 0.00005 -0.00002 0.00003 1.84393 R7 2.57077 0.00003 0.00004 0.00000 0.00005 2.57082 R8 2.54954 -0.00005 -0.00008 -0.00004 -0.00011 2.54943 R9 2.75163 -0.00003 -0.00000 -0.00004 -0.00004 2.75158 R10 2.49742 0.00004 0.00002 0.00004 0.00006 2.49747 R11 2.57400 -0.00006 -0.00006 -0.00006 -0.00012 2.57388 R12 2.50143 0.00006 0.00006 0.00003 0.00010 2.50152 R13 2.46193 0.00000 -0.00005 0.00003 -0.00002 2.46191 R14 2.61619 0.00001 0.00003 0.00002 0.00005 2.61623 R15 2.18586 -0.00008 -0.00004 -0.00002 -0.00005 2.18581 R16 2.03996 0.00001 0.00001 0.00001 0.00002 2.03998 R17 2.03829 0.00001 0.00001 0.00000 0.00002 2.03830 R18 2.95226 -0.00000 -0.00003 0.00002 -0.00001 2.95224 R19 2.05821 0.00001 0.00003 0.00001 0.00004 2.05825 R20 2.05681 0.00002 0.00002 0.00002 0.00004 2.05685 R21 2.97787 -0.00009 -0.00022 -0.00019 -0.00041 2.97746 R22 2.89666 0.00001 -0.00001 0.00003 0.00002 2.89669 R23 2.91460 0.00001 0.00005 0.00001 0.00006 2.91466 R24 2.85483 0.00002 0.00002 0.00004 0.00006 2.85489 R25 2.06127 0.00002 0.00005 0.00002 0.00007 2.06134 R26 2.06143 0.00001 0.00002 0.00001 0.00003 2.06146 R27 2.06314 0.00000 -0.00000 -0.00000 -0.00000 2.06313 R28 2.06179 0.00001 0.00000 0.00001 0.00001 2.06180 R29 2.59109 0.00000 0.00000 -0.00000 0.00000 2.59109 R30 2.03714 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78447 -0.00002 -0.00002 -0.00002 -0.00004 2.78443 R32 2.69961 0.00004 0.00005 0.00003 0.00008 2.69969 R33 2.65509 -0.00002 -0.00001 -0.00001 -0.00002 2.65506 R34 2.65325 -0.00003 -0.00004 -0.00003 -0.00007 2.65318 R35 2.61871 -0.00001 -0.00001 -0.00001 -0.00002 2.61869 R36 2.04589 0.00001 0.00002 0.00001 0.00002 2.04592 R37 2.65317 -0.00002 -0.00003 -0.00001 -0.00004 2.65313 R38 2.04590 0.00001 0.00001 0.00001 0.00002 2.04592 R39 2.65024 -0.00002 -0.00003 -0.00002 -0.00005 2.65019 R40 2.62182 -0.00000 -0.00000 0.00000 0.00000 2.62182 R41 2.04617 0.00001 0.00001 0.00000 0.00001 2.04618 R42 2.04378 0.00000 -0.00000 -0.00000 -0.00001 2.04378 R43 2.64329 -0.00001 0.00001 -0.00002 -0.00001 2.64328 R44 2.63808 0.00004 0.00004 0.00005 0.00009 2.63818 R45 2.61584 0.00000 -0.00002 0.00000 -0.00002 2.61582 R46 2.04145 -0.00001 -0.00002 -0.00001 -0.00003 2.04142 R47 2.61590 -0.00004 -0.00006 -0.00005 -0.00011 2.61579 R48 2.63089 0.00004 0.00006 0.00004 0.00010 2.63099 R49 2.04500 -0.00001 -0.00002 -0.00001 -0.00003 2.04497 R50 2.61636 -0.00003 -0.00002 -0.00003 -0.00005 2.61631 R51 2.04557 0.00001 0.00001 0.00000 0.00001 2.04559 A1 1.55932 0.00002 -0.00001 0.00004 0.00003 1.55934 A2 1.87409 -0.00003 -0.00009 -0.00010 -0.00019 1.87390 A3 1.90613 -0.00002 -0.00002 0.00001 -0.00001 1.90612 A4 2.11567 0.00004 0.00000 0.00002 0.00002 2.11570 A5 2.26136 -0.00001 0.00002 -0.00003 -0.00002 2.26134 A6 1.79488 0.00004 0.00003 -0.00001 0.00002 1.79490 A7 1.79296 0.00004 0.00003 0.00002 0.00004 1.79301 A8 1.96735 0.00001 0.00005 -0.00002 0.00003 1.96738 A9 2.00267 -0.00005 -0.00004 -0.00000 -0.00004 2.00263 A10 2.12585 0.00002 0.00002 -0.00004 -0.00001 2.12584 A11 2.15464 0.00003 0.00002 0.00004 0.00005 2.15469 A12 1.92812 -0.00001 -0.00000 -0.00001 -0.00001 1.92811 A13 2.15005 0.00003 0.00014 0.00010 0.00024 2.15029 A14 2.20496 -0.00003 -0.00014 -0.00009 -0.00023 2.20473 A15 1.98763 -0.00001 -0.00005 -0.00000 -0.00006 1.98758 A16 1.89194 -0.00000 0.00003 -0.00001 0.00002 1.89195 A17 1.85464 -0.00000 -0.00009 -0.00004 -0.00013 1.85452 A18 1.92747 0.00000 0.00005 0.00006 0.00011 1.92758 A19 1.90784 0.00000 0.00001 -0.00003 -0.00002 1.90782 A20 1.89085 0.00000 0.00005 0.00002 0.00008 1.89093 A21 1.91496 -0.00001 -0.00007 -0.00006 -0.00013 1.91483 A22 1.92440 0.00001 0.00010 -0.00004 0.00006 1.92446 A23 1.86666 -0.00001 -0.00002 -0.00010 -0.00012 1.86654 A24 1.90008 -0.00000 -0.00005 0.00005 0.00000 1.90008 A25 1.92487 0.00002 0.00005 0.00014 0.00018 1.92505 A26 1.93284 -0.00001 -0.00000 0.00000 -0.00000 1.93284 A27 1.95992 0.00001 0.00010 0.00002 0.00012 1.96004 A28 1.93478 0.00004 0.00014 0.00011 0.00025 1.93503 A29 1.87884 -0.00003 -0.00016 -0.00010 -0.00026 1.87858 A30 1.91371 -0.00004 -0.00015 -0.00010 -0.00025 1.91346 A31 1.89248 0.00002 0.00007 0.00001 0.00008 1.89255 A32 1.88167 0.00001 -0.00000 0.00006 0.00006 1.88173 A33 1.93576 -0.00003 -0.00013 -0.00008 -0.00021 1.93555 A34 1.91845 0.00002 0.00010 0.00003 0.00013 1.91858 A35 1.93300 0.00002 0.00007 0.00004 0.00011 1.93311 A36 1.89252 0.00000 -0.00001 0.00000 -0.00001 1.89251 A37 1.89625 -0.00000 -0.00005 -0.00002 -0.00007 1.89618 A38 1.88664 -0.00000 0.00002 0.00004 0.00006 1.88670 A39 1.97948 -0.00001 -0.00000 -0.00000 -0.00001 1.97947 A40 2.13564 0.00004 -0.00003 0.00010 0.00007 2.13571 A41 2.16781 -0.00003 0.00003 -0.00009 -0.00007 2.16775 A42 1.93140 -0.00001 0.00004 -0.00004 -0.00000 1.93140 A43 2.10013 -0.00000 -0.00006 -0.00001 -0.00007 2.10006 A44 2.25152 0.00002 0.00003 0.00005 0.00008 2.25160 A45 1.98718 -0.00000 -0.00007 0.00002 -0.00004 1.98713 A46 2.08993 -0.00001 -0.00001 0.00001 -0.00001 2.08993 A47 2.20598 0.00001 0.00008 -0.00003 0.00005 2.20603 A48 2.11568 -0.00000 0.00001 -0.00002 -0.00001 2.11567 A49 2.09813 0.00001 0.00004 0.00003 0.00007 2.09820 A50 2.06937 -0.00001 -0.00004 -0.00001 -0.00006 2.06931 A51 2.11155 0.00000 0.00001 0.00001 0.00002 2.11157 A52 2.10009 0.00000 0.00004 -0.00000 0.00004 2.10013 A53 2.07148 -0.00001 -0.00005 -0.00001 -0.00006 2.07142 A54 2.09236 0.00001 0.00005 0.00002 0.00007 2.09243 A55 2.09734 0.00000 0.00001 0.00001 0.00002 2.09736 A56 2.09347 -0.00002 -0.00006 -0.00003 -0.00009 2.09338 A57 2.09595 0.00001 0.00003 0.00002 0.00005 2.09600 A58 2.09776 0.00002 0.00004 0.00003 0.00007 2.09783 A59 2.08947 -0.00003 -0.00008 -0.00004 -0.00012 2.08935 A60 2.09266 0.00002 0.00005 0.00003 0.00008 2.09275 A61 2.09330 -0.00002 -0.00004 -0.00003 -0.00007 2.09323 A62 2.09722 -0.00000 -0.00001 -0.00001 -0.00002 2.09720 A63 2.11094 -0.00000 0.00001 -0.00001 0.00000 2.11094 A64 2.08517 0.00001 0.00004 0.00002 0.00006 2.08523 A65 2.08705 -0.00000 -0.00005 -0.00001 -0.00006 2.08699 A66 2.10038 0.00000 0.00001 -0.00003 -0.00002 2.10035 A67 2.14934 -0.00001 -0.00003 0.00002 -0.00001 2.14933 A68 2.03342 0.00000 0.00002 0.00001 0.00003 2.03346 A69 2.09319 -0.00002 -0.00007 -0.00004 -0.00012 2.09307 A70 2.09050 -0.00000 0.00001 -0.00001 -0.00001 2.09049 A71 2.09950 0.00002 0.00007 0.00006 0.00012 2.09962 A72 2.06500 -0.00001 -0.00004 -0.00003 -0.00007 2.06493 A73 2.07147 -0.00003 -0.00007 -0.00004 -0.00011 2.07137 A74 2.14672 0.00004 0.00011 0.00007 0.00017 2.14689 A75 2.05559 -0.00001 -0.00006 -0.00003 -0.00009 2.05550 A76 2.10721 0.00001 0.00005 0.00001 0.00006 2.10727 A77 2.12039 0.00001 0.00001 0.00002 0.00002 2.12042 A78 2.08054 -0.00000 0.00000 0.00000 0.00000 2.08055 A79 2.11710 0.00001 0.00003 0.00002 0.00004 2.11714 A80 2.08555 -0.00001 -0.00003 -0.00002 -0.00005 2.08550 A81 2.08256 -0.00000 -0.00003 0.00001 -0.00002 2.08254 A82 2.04372 0.00001 0.00003 -0.00001 0.00003 2.04374 A83 2.15691 -0.00000 -0.00000 -0.00000 -0.00001 2.15691 A84 3.14083 0.00001 0.00004 0.00002 0.00006 3.14089 A85 3.14260 -0.00001 -0.00009 -0.00007 -0.00016 3.14244 D1 -0.00108 0.00000 -0.00011 0.00008 -0.00003 -0.00111 D2 3.11713 0.00000 -0.00024 0.00021 -0.00003 3.11709 D3 0.00622 -0.00000 0.00010 -0.00009 0.00001 0.00623 D4 -3.11952 0.00000 -0.00001 -0.00004 -0.00005 -3.11956 D5 1.31086 0.00000 -0.00025 0.00058 0.00032 1.31118 D6 -0.78176 0.00000 -0.00021 0.00057 0.00036 -0.78140 D7 -2.88450 0.00001 -0.00025 0.00065 0.00040 -2.88410 D8 -0.00380 -0.00000 0.00006 -0.00008 -0.00002 -0.00383 D9 -3.13872 -0.00000 -0.00028 0.00003 -0.00025 -3.13898 D10 0.00355 -0.00000 -0.00003 -0.00008 -0.00011 0.00344 D11 -3.12773 -0.00001 -0.00008 -0.00004 -0.00012 -3.12785 D12 3.13774 -0.00000 0.00034 -0.00020 0.00014 3.13788 D13 0.00646 -0.00001 0.00029 -0.00016 0.00013 0.00659 D14 -1.62021 -0.00001 -0.00090 -0.00068 -0.00158 -1.62178 D15 2.51015 -0.00001 -0.00095 -0.00074 -0.00169 2.50846 D16 0.48104 -0.00001 -0.00098 -0.00074 -0.00172 0.47931 D17 1.52956 -0.00001 -0.00131 -0.00054 -0.00186 1.52770 D18 -0.62327 -0.00001 -0.00137 -0.00060 -0.00197 -0.62524 D19 -2.65239 -0.00001 -0.00140 -0.00061 -0.00200 -2.65439 D20 0.00296 0.00000 -0.00007 0.00022 0.00015 0.00311 D21 3.13756 -0.00000 -0.00003 -0.00006 -0.00009 3.13746 D22 -0.00093 -0.00000 0.00005 -0.00026 -0.00021 -0.00114 D23 -3.13540 0.00000 0.00001 0.00002 0.00003 -3.13536 D24 -0.00162 0.00000 -0.00001 0.00020 0.00019 -0.00143 D25 3.12926 0.00001 0.00005 0.00016 0.00020 3.12946 D26 -0.00439 -0.00000 0.00009 -0.00005 0.00004 -0.00435 D27 -3.12210 -0.00000 0.00023 -0.00018 0.00004 -3.12206 D28 0.00945 0.00000 -0.00001 -0.00003 -0.00004 0.00941 D29 3.13711 0.00000 0.00010 0.00003 0.00013 3.13723 D30 0.95106 -0.00000 -0.00047 0.00003 -0.00045 0.95061 D31 3.05846 0.00000 -0.00042 -0.00002 -0.00045 3.05801 D32 -1.10079 0.00000 -0.00043 0.00010 -0.00033 -1.10112 D33 3.08445 -0.00001 -0.00043 0.00005 -0.00038 3.08406 D34 -1.09134 -0.00000 -0.00038 0.00000 -0.00038 -1.09172 D35 1.03260 -0.00000 -0.00039 0.00013 -0.00027 1.03233 D36 -1.12005 -0.00000 -0.00033 0.00010 -0.00024 -1.12028 D37 0.98735 0.00001 -0.00028 0.00005 -0.00023 0.98712 D38 3.11129 0.00000 -0.00030 0.00017 -0.00012 3.11117 D39 -1.08910 0.00001 -0.00011 -0.00000 -0.00011 -1.08921 D40 1.05819 -0.00001 -0.00013 -0.00004 -0.00017 1.05802 D41 3.11229 0.00001 -0.00015 0.00004 -0.00011 3.11218 D42 3.09249 0.00002 -0.00005 0.00006 0.00001 3.09250 D43 -1.04340 -0.00001 -0.00007 0.00002 -0.00005 -1.04345 D44 1.01070 0.00001 -0.00009 0.00010 0.00001 1.01071 D45 0.97341 0.00000 -0.00007 -0.00014 -0.00021 0.97319 D46 3.12070 -0.00002 -0.00009 -0.00018 -0.00027 3.12042 D47 -1.10838 -0.00001 -0.00011 -0.00010 -0.00022 -1.10860 D48 -0.01670 0.00000 0.00009 0.00019 0.00028 -0.01642 D49 3.13517 0.00000 0.00014 0.00007 0.00021 3.13538 D50 2.06474 -0.00000 0.00002 0.00013 0.00015 2.06490 D51 -1.06658 -0.00000 0.00007 0.00002 0.00009 -1.06649 D52 -2.11403 0.00000 -0.00002 0.00029 0.00027 -2.11376 D53 1.03783 0.00000 0.00003 0.00018 0.00021 1.03804 D54 1.03329 0.00001 -0.00032 -0.00001 -0.00033 1.03297 D55 3.12595 0.00001 -0.00035 -0.00003 -0.00039 3.12556 D56 -1.07363 0.00002 -0.00022 0.00005 -0.00017 -1.07380 D57 -1.12580 -0.00001 -0.00046 -0.00008 -0.00055 -1.12635 D58 0.96686 -0.00002 -0.00049 -0.00011 -0.00060 0.96625 D59 3.05046 -0.00001 -0.00036 -0.00003 -0.00039 3.05007 D60 3.10708 -0.00001 -0.00041 -0.00011 -0.00052 3.10656 D61 -1.08344 -0.00001 -0.00044 -0.00014 -0.00058 -1.08402 D62 1.00016 0.00000 -0.00031 -0.00005 -0.00036 0.99980 D63 2.32437 -0.00001 0.00092 -0.00057 0.00035 2.32472 D64 -0.84317 -0.00001 0.00077 -0.00043 0.00035 -0.84282 D65 -1.78506 0.00000 0.00104 -0.00054 0.00050 -1.78456 D66 1.33059 -0.00000 0.00089 -0.00040 0.00049 1.33108 D67 0.27199 -0.00000 0.00104 -0.00055 0.00048 0.27248 D68 -2.89555 -0.00000 0.00089 -0.00041 0.00048 -2.89507 D69 -0.01005 -0.00000 -0.00007 0.00009 0.00002 -0.01004 D70 -3.13662 -0.00000 -0.00019 0.00003 -0.00016 -3.13677 D71 3.11393 -0.00000 0.00005 0.00003 0.00007 3.11400 D72 -0.01263 -0.00000 -0.00007 -0.00003 -0.00010 -0.01273 D73 2.92797 0.00000 0.00079 0.00010 0.00089 2.92886 D74 -0.21688 0.00000 0.00081 0.00010 0.00091 -0.21597 D75 -0.22946 0.00000 0.00091 0.00016 0.00107 -0.22839 D76 2.90888 0.00000 0.00093 0.00016 0.00109 2.90997 D77 3.13078 0.00000 0.00009 0.00001 0.00010 3.13089 D78 -0.02351 -0.00000 0.00006 0.00000 0.00006 -0.02345 D79 -0.00760 0.00000 0.00007 0.00001 0.00008 -0.00752 D80 3.12129 -0.00000 0.00004 0.00000 0.00004 3.12133 D81 -3.13239 -0.00000 -0.00008 -0.00002 -0.00010 -3.13249 D82 0.00219 -0.00000 -0.00006 -0.00005 -0.00011 0.00208 D83 0.00603 -0.00000 -0.00006 -0.00002 -0.00008 0.00595 D84 3.14061 -0.00000 -0.00004 -0.00005 -0.00009 3.14053 D85 0.00426 -0.00000 -0.00004 -0.00000 -0.00004 0.00421 D86 3.13881 -0.00000 -0.00002 0.00000 -0.00002 3.13880 D87 -3.12484 0.00000 -0.00001 0.00001 -0.00000 -3.12484 D88 0.00972 0.00000 0.00001 0.00001 0.00003 0.00974 D89 3.14047 0.00000 0.00003 0.00001 0.00004 3.14051 D90 0.00078 0.00000 0.00001 -0.00001 0.00000 0.00078 D91 0.00590 0.00000 0.00001 0.00000 0.00001 0.00591 D92 -3.13379 0.00000 -0.00001 -0.00001 -0.00003 -3.13382 D93 3.14117 -0.00000 -0.00003 -0.00001 -0.00004 3.14114 D94 0.00168 -0.00000 -0.00004 -0.00002 -0.00006 0.00162 D95 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D96 3.14137 -0.00000 -0.00002 -0.00001 -0.00002 3.14134 D97 -0.00115 0.00000 0.00003 0.00001 0.00004 -0.00111 D98 -3.13572 0.00000 0.00000 0.00004 0.00004 -3.13568 D99 3.13834 0.00000 0.00005 0.00002 0.00006 3.13841 D100 0.00377 0.00000 0.00002 0.00005 0.00007 0.00384 D101 -3.13298 -0.00000 0.00000 -0.00004 -0.00003 -3.13301 D102 0.01027 -0.00000 -0.00007 -0.00011 -0.00018 0.01009 D103 -0.00100 0.00000 -0.00004 0.00007 0.00003 -0.00097 D104 -3.14093 -0.00000 -0.00011 -0.00000 -0.00012 -3.14105 D105 -0.00696 -0.00000 -0.00010 0.00008 -0.00002 -0.00698 D106 3.13410 0.00000 -0.00002 0.00002 0.00000 3.13411 D107 -3.13864 -0.00000 -0.00005 -0.00003 -0.00009 -3.13873 D108 0.00242 -0.00000 0.00003 -0.00009 -0.00006 0.00236 D109 3.14098 -0.00000 0.00003 -0.00003 -0.00001 3.14098 D110 -0.00081 0.00000 0.00003 0.00002 0.00005 -0.00076 D111 -0.00228 0.00000 0.00010 0.00004 0.00014 -0.00213 D112 3.13911 0.00001 0.00011 0.00009 0.00020 3.13931 D113 -3.14051 -0.00000 -0.00001 -0.00004 -0.00005 -3.14056 D114 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D115 0.00129 -0.00000 -0.00001 -0.00009 -0.00010 0.00118 D116 -3.14072 -0.00000 -0.00000 -0.00002 -0.00002 -3.14075 D117 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D118 -3.14105 0.00000 0.00005 0.00007 0.00011 -3.14093 D119 -3.14109 -0.00000 -0.00001 0.00000 -0.00001 -3.14110 D120 0.00097 0.00000 0.00003 -0.00000 0.00003 0.00100 D121 3.13909 0.00000 0.00007 -0.00004 0.00003 3.13913 D122 -0.00198 0.00000 -0.00001 0.00002 0.00001 -0.00197 D123 -0.00296 -0.00000 0.00003 -0.00003 -0.00000 -0.00297 D124 3.13915 -0.00000 -0.00005 0.00002 -0.00003 3.13912 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005704 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.589975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937228 8.069522 6.758558 2 9 0 -1.995945 10.804029 2.728670 3 9 0 2.420618 9.281996 -0.060253 4 8 0 1.111613 8.451891 4.486230 5 7 0 1.110225 11.293551 5.058154 6 7 0 2.118421 11.106179 5.952119 7 7 0 2.632771 12.784383 4.528159 8 7 0 -0.481494 7.374680 6.519545 9 7 0 3.726089 4.041081 11.961437 10 6 0 3.003840 12.018777 5.591784 11 6 0 1.439317 12.300152 4.222378 12 6 0 -0.095785 10.478667 5.098932 13 6 0 -0.039062 9.218537 4.177244 14 6 0 -1.342215 8.362421 4.403928 15 6 0 -1.401105 7.129840 3.478624 16 6 0 -1.452526 7.921336 5.844629 17 6 0 -2.153950 7.340769 8.111362 18 6 0 -0.849932 7.041115 7.811711 19 6 0 2.956236 4.549259 11.263590 20 6 0 0.130256 6.407045 8.710740 21 6 0 -0.117317 6.285408 10.088395 22 6 0 0.802434 5.676910 10.927497 23 6 0 2.004357 5.176204 10.402307 24 6 0 2.266664 5.296401 9.029888 25 6 0 1.337754 5.905873 8.198879 26 6 0 0.085519 9.639192 2.708507 27 6 0 1.207138 9.267731 1.959819 28 6 0 1.315554 9.660937 0.637044 29 6 0 0.352554 10.419871 -0.005375 30 6 0 -0.769857 10.798237 0.726348 31 6 0 -0.877261 10.406097 2.049794 32 1 0 3.940600 12.140099 6.114377 33 1 0 0.793126 12.645966 3.431003 34 1 0 0.935083 7.987081 5.325819 35 1 0 -2.199181 9.000365 4.183673 36 1 0 -2.697246 7.166579 9.026016 37 1 0 -1.030677 6.678624 10.516519 38 1 0 0.599295 5.592580 11.987576 39 1 0 3.192574 4.911721 8.621048 40 1 0 1.543077 5.990792 7.140427 41 1 0 1.984688 8.673435 2.417227 42 1 0 0.474618 10.706253 -1.041780 43 1 0 -1.558119 11.391325 0.280648 44 1 0 -0.944513 11.107077 4.832335 45 1 0 -0.215175 10.162711 6.133638 46 1 0 -0.540304 6.479751 3.641162 47 1 0 -2.308834 6.557247 3.678905 48 1 0 -1.416056 7.433312 2.430726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960196 0.000000 3 F 8.756300 5.440652 0.000000 4 O 4.658625 4.275334 4.803444 0.000000 5 N 5.446798 3.913364 5.653457 2.898643 0.000000 6 N 5.952413 5.235450 6.290277 3.194956 1.360420 7 N 7.630824 5.346491 5.776266 4.591968 2.195819 8 N 2.563310 5.331485 7.440017 2.798704 4.475129 9 N 9.364725 12.795434 13.179244 9.064737 10.348738 10 C 7.228712 5.888199 6.306793 4.186341 2.096782 11 C 6.594284 4.033680 5.330398 3.871191 1.349099 12 C 4.078252 3.055260 5.863574 2.437424 1.456076 13 C 4.047565 2.905433 4.900044 1.416782 2.530326 14 C 2.859045 3.032376 5.910452 2.456837 3.877369 15 C 3.741744 3.796831 5.635689 3.012780 5.112552 16 C 1.749733 4.279535 7.191680 2.949838 4.307907 17 C 1.724728 6.402540 9.564012 5.004006 5.966691 18 C 2.554125 6.427299 8.813958 4.110568 5.432081 19 C 8.210998 11.682941 12.284751 8.035283 9.348832 20 C 3.998038 7.722653 9.510069 4.794887 6.178969 21 C 4.714104 8.838141 10.881898 6.130919 7.203587 22 C 6.090133 10.066730 11.676721 7.020402 8.129611 23 C 6.787301 10.322768 11.247042 6.821077 8.171987 24 C 6.318990 9.391973 9.926698 5.651202 7.285453 25 C 5.003136 8.064036 8.987995 4.507450 6.240432 26 C 5.291860 2.385318 3.639548 2.371255 3.050863 27 C 6.452858 3.634705 2.356571 2.656591 3.703110 28 C 7.621791 4.080145 1.360509 4.039755 4.717394 29 C 7.880203 3.624641 2.361072 4.962220 5.193911 30 C 6.966416 2.347897 3.618958 4.814767 4.748114 31 C 5.645840 1.367726 4.073316 3.702805 3.713207 32 H 8.018048 6.963524 6.971739 4.925130 3.137399 33 H 6.777316 3.415395 5.114087 4.336497 2.139439 34 H 4.129689 4.824034 5.735275 0.975766 3.321907 35 H 2.835704 2.326273 6.279551 3.369528 4.120144 36 H 2.452400 7.306123 10.640855 6.063752 6.875511 37 H 4.437545 8.865738 11.426158 6.640653 7.461552 38 H 6.781214 10.937176 12.731032 8.044148 8.987714 39 H 7.142482 9.816320 9.749882 5.827514 7.599877 40 H 4.953794 7.426677 7.965669 3.645261 5.713359 41 H 6.590684 4.525689 2.588105 2.256571 3.821543 42 H 8.912818 4.508828 2.603616 6.003899 6.161016 43 H 7.409429 2.555272 4.516174 5.784000 5.473041 44 H 4.111933 2.371235 6.212281 3.376011 2.075503 45 H 3.490206 3.895670 6.788766 2.720519 2.047474 46 H 4.241554 4.653054 5.506369 2.707823 5.282498 47 H 3.487996 4.363027 6.616137 3.992606 6.002072 48 H 4.631291 3.433188 4.933829 3.413460 5.309136 6 7 8 9 10 6 N 0.000000 7 N 2.260218 0.000000 8 N 4.583189 6.552034 0.000000 9 N 9.413400 11.527979 7.644006 0.000000 10 C 1.321606 1.362037 5.880130 10.234146 0.000000 11 C 2.208791 1.323749 5.764266 11.547060 2.098136 12 C 2.454467 3.617613 3.435353 10.155944 3.496072 13 C 3.371663 4.469574 3.013624 10.078496 4.370529 14 C 4.679862 5.947242 2.488434 10.073610 5.802425 15 C 5.858031 7.024780 3.186352 10.382036 6.911635 16 C 4.786068 6.486290 1.302785 8.904481 6.059055 17 C 6.090468 8.086097 2.309142 7.764398 7.405054 18 C 5.366000 7.476367 1.384451 6.867343 6.675085 19 C 8.479791 10.643681 6.504380 1.156680 9.378985 20 C 5.800401 8.026644 2.472224 5.393962 7.033983 21 C 6.734028 8.984202 3.749110 4.828774 7.926705 22 C 7.480854 9.737446 4.894991 3.506098 8.575273 23 C 7.414971 9.632492 5.107700 2.585295 8.423830 24 C 6.576333 8.744682 4.263032 3.507097 7.586457 25 C 5.718440 7.903490 2.878753 4.830987 6.851305 26 C 4.099483 4.437550 4.469176 11.410930 4.742606 27 C 4.488741 4.582100 5.217876 11.562671 4.897710 28 C 5.566269 5.160596 6.562026 12.869940 5.741008 29 C 6.251483 5.598503 7.248683 13.974058 6.396406 30 C 5.978768 5.475072 6.735357 13.860011 6.277179 31 C 4.969142 4.911095 5.415238 12.646934 5.496306 32 H 2.101345 2.154439 6.513701 9.991407 1.079510 33 H 3.237805 2.146439 6.241010 12.466540 3.154298 34 H 3.394307 5.150972 1.951079 8.209267 4.539281 35 H 5.118940 6.146969 3.324094 10.963436 6.177785 36 H 6.939737 8.955418 3.351903 7.722995 8.236514 37 H 7.096042 9.303849 4.094129 5.627721 8.309487 38 H 8.314701 10.559354 5.851781 3.490655 9.379978 39 H 6.829956 8.890665 4.897066 3.492972 7.728020 40 H 5.283018 7.359637 2.529729 5.639951 6.392865 41 H 4.293203 4.666469 4.959620 10.750959 4.723113 42 H 7.195600 6.324592 8.317883 14.969310 7.219686 43 H 6.764898 6.127439 7.497759 14.778016 7.029461 44 H 3.261209 3.962680 4.122117 11.070994 4.122797 45 H 2.523639 4.190647 2.827183 9.325832 3.755082 46 H 5.814911 7.113617 3.014871 9.663136 6.859059 47 H 6.742469 7.994868 3.475141 10.552333 7.855694 48 H 6.195377 7.030376 4.194674 11.348275 7.110152 11 12 13 14 15 11 C 0.000000 12 C 2.538246 0.000000 13 C 3.418186 1.562260 0.000000 14 C 4.824480 2.552473 1.575603 0.000000 15 C 5.945864 3.942576 2.589573 1.542372 0.000000 16 C 5.492584 2.989440 2.541807 1.510742 2.495414 17 C 7.254739 4.812191 4.845209 3.930363 4.698248 18 C 6.766198 4.443498 4.313703 3.687977 4.368903 19 C 10.580928 9.081614 8.999460 8.948287 9.287170 20 C 7.522482 5.447418 5.337204 4.953816 5.499322 21 C 8.544612 6.517562 6.599324 6.174748 6.786033 22 C 9.446247 7.604988 7.669235 7.373496 7.902678 23 C 9.447826 7.787971 7.698535 7.571794 7.959351 24 C 8.535173 6.920221 6.651893 6.619968 6.901490 25 C 7.530583 5.707465 5.389148 5.255331 5.592875 26 C 3.347429 2.540024 1.532860 2.557933 3.016617 27 C 3.790601 3.608047 2.544093 3.645882 3.698686 28 C 4.453695 4.750685 3.816244 4.789499 4.675604 29 C 4.752937 5.124296 4.369310 5.152407 5.102732 30 C 4.399821 4.435763 3.864996 4.448078 4.629323 31 C 3.697851 3.148526 2.576610 3.151943 3.612455 32 H 3.140333 4.481505 5.303369 6.715997 7.783554 33 H 1.078622 2.875645 3.605091 4.884161 5.936713 34 H 4.480448 2.705951 1.945422 2.485326 3.099156 35 H 4.912104 2.728984 2.171118 1.090815 2.152413 36 H 8.157185 5.758430 5.898056 4.962846 5.696920 37 H 8.793102 6.683158 6.900788 6.347912 7.062067 38 H 10.295409 8.474101 8.634602 8.303805 8.875080 39 H 8.775597 7.362709 6.981370 7.089128 7.243374 40 H 6.952251 5.195632 4.658536 4.630114 4.834712 41 H 4.087673 3.844316 2.736852 3.887414 3.869476 42 H 5.584132 6.171346 5.451181 6.200820 6.061610 43 H 5.034662 5.117345 4.712961 5.120773 5.330287 44 H 2.734615 1.089180 2.194440 2.806214 4.226041 45 H 3.310425 1.088439 2.179440 2.739190 4.201647 46 H 6.175255 4.279489 2.835415 2.183877 1.090878 47 H 6.879314 4.721398 3.533082 2.172249 1.091763 48 H 5.920246 4.258712 2.851923 2.182252 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442772 0.000000 18 C 2.237705 1.371147 0.000000 19 C 7.757140 6.621409 5.710668 0.000000 20 C 3.607336 2.539427 1.473454 4.237283 0.000000 21 C 4.740105 3.028253 2.508208 3.720487 1.404998 22 C 5.996486 4.408996 3.781467 2.454265 2.428772 23 C 6.344937 5.217785 4.282061 1.428615 2.808669 24 C 5.555946 4.956304 3.773745 2.454212 2.428914 25 C 4.170162 3.776054 2.494924 3.721873 1.404004 26 C 3.892540 6.284013 5.802393 10.360400 6.817300 27 C 4.896768 7.269909 6.590448 10.577499 7.410677 28 C 6.148774 8.560729 7.939059 11.905653 8.785063 29 C 6.612377 9.035754 8.600512 12.970460 9.598065 30 C 5.910956 8.270927 8.020271 12.804959 9.156598 31 C 4.572280 6.911497 6.672597 11.571184 7.834266 32 H 6.852484 8.010309 7.199290 9.225195 7.357155 33 H 5.761134 7.663950 7.301000 11.471056 8.199949 34 H 2.444210 4.209406 3.203247 7.152678 3.821250 35 H 2.116736 4.264159 4.338409 9.824250 5.713661 36 H 3.498601 1.078009 2.214237 6.619588 2.944666 37 H 4.852716 2.735865 2.734969 4.581243 2.163876 38 H 6.882505 5.065723 4.651490 2.677283 3.408959 39 H 6.192192 5.894520 4.640173 2.677735 3.409080 40 H 3.792062 4.053784 2.698202 4.590807 2.152954 41 H 4.911942 7.164321 6.308724 9.808714 6.941451 42 H 7.674130 10.100291 9.673261 13.981743 10.663650 43 H 6.558190 8.836408 8.725982 13.704681 9.937812 44 H 3.381089 5.138077 5.041595 9.979071 6.187686 45 H 2.576495 3.953934 3.600445 8.239241 4.567910 46 H 2.786680 4.829897 4.219536 8.605463 5.114251 47 H 2.698956 4.503840 4.409378 9.448832 5.593844 48 H 3.448802 5.729109 5.424880 10.269089 6.548503 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.414617 1.403977 0.000000 24 C 2.789612 2.426866 1.402422 0.000000 25 C 2.414860 2.790045 2.414927 1.387410 0.000000 26 C 8.108745 9.152347 9.099163 7.973524 6.756475 27 C 8.759119 9.668353 9.415506 8.178015 7.088372 28 C 10.137818 11.046683 10.767899 9.507556 8.442888 29 C 10.917818 11.925845 11.770486 10.561711 9.415762 30 C 10.413422 11.522306 11.529428 10.413426 9.176926 31 C 9.065136 10.198050 10.267424 9.204074 7.935336 32 H 8.157016 8.647950 8.404238 7.624859 7.070045 33 H 9.252377 10.235491 10.289000 9.356011 8.273942 34 H 5.165788 6.060800 5.900433 4.767913 3.570441 35 H 6.824287 8.095321 8.424094 7.559691 6.181235 36 H 2.925943 4.252352 5.287801 5.304524 4.307524 37 H 1.082653 2.128998 3.388472 3.872089 3.402656 38 H 2.144862 1.082655 2.158853 3.408190 3.872686 39 H 3.872403 3.408518 2.157474 1.082792 2.146374 40 H 3.396207 3.871560 3.393552 2.139117 1.081521 41 H 8.304692 9.099538 8.717369 7.430421 6.442470 42 H 11.990623 12.987123 12.801901 11.572227 10.448848 43 H 11.150703 12.311870 12.400280 11.328118 10.058561 44 H 7.180453 8.348027 8.654229 7.854620 6.602642 45 H 5.539237 6.643721 6.929149 6.182941 4.979706 46 H 6.464016 7.452395 7.340819 6.190134 4.962784 47 H 6.779248 7.937070 8.106481 7.152477 5.843976 48 H 7.851388 8.955544 8.963251 7.853519 6.571768 26 27 28 29 30 26 C 0.000000 27 C 1.398766 0.000000 28 C 2.409236 1.384233 0.000000 29 C 2.836533 2.433049 1.384215 0.000000 30 C 2.450308 2.787904 2.377049 1.392258 0.000000 31 C 1.396063 2.376698 2.712852 2.395068 1.384492 32 H 5.719802 5.743053 6.560357 7.299632 7.281473 33 H 3.172286 3.707864 4.121836 4.118045 3.629349 34 H 3.209603 3.611652 4.993112 5.888925 5.653720 35 H 2.793577 4.076766 5.036696 5.106317 4.150712 36 H 7.332702 8.342074 9.628045 10.072299 9.262195 37 H 8.424720 9.215661 10.583148 11.252578 10.624815 38 H 10.136082 10.697295 12.078872 12.930371 12.481534 39 H 8.182965 8.202972 9.477477 10.621704 10.614999 40 H 5.922602 6.139209 7.470992 8.490970 8.342757 41 H 2.150435 1.080275 2.142885 3.403366 3.867993 42 H 3.918504 3.408156 2.149025 1.082151 2.164129 43 H 3.415555 3.869872 3.373315 2.162453 1.082478 44 H 2.779621 4.032882 4.979929 5.055499 4.121288 45 H 3.477932 4.499414 5.727780 6.170570 5.472692 46 H 3.353143 3.695037 4.752776 5.442331 5.215185 47 H 4.021565 4.760677 5.658799 5.964627 5.391850 48 H 2.682871 3.235428 3.954909 4.240531 3.826905 31 32 33 34 35 31 C 0.000000 32 H 6.537537 0.000000 33 H 3.116881 4.166892 0.000000 34 H 4.457418 5.186764 5.031470 0.000000 35 H 2.876977 7.161178 4.776068 3.486381 0.000000 36 H 7.904081 8.790594 8.573830 5.249619 5.201839 37 H 9.252191 8.597683 9.441397 5.702600 6.845497 38 H 11.140452 9.408974 11.090661 7.086988 8.963558 39 H 9.483307 7.687157 9.618340 5.041095 8.091868 40 H 7.160133 6.679436 7.655951 2.765435 5.639541 41 H 3.365691 5.432519 4.269492 3.167437 4.553238 42 H 3.387551 8.079575 4.885665 6.939182 6.112661 43 H 2.136379 8.051643 4.126404 6.577133 4.621824 44 H 2.870266 5.155104 2.711328 3.675702 2.536374 45 H 4.144319 4.602271 3.806241 2.590180 3.014912 46 H 4.249963 7.631175 6.312243 2.699422 3.065891 47 H 4.417811 8.726694 6.837844 3.908932 2.497126 48 H 3.045138 8.026014 5.749157 3.770421 2.478258 36 37 38 39 40 36 H 0.000000 37 H 2.288482 0.000000 38 H 4.702711 2.449553 0.000000 39 H 6.319680 4.954857 4.303740 0.000000 40 H 4.787302 4.300619 4.954205 2.465253 0.000000 41 H 8.238156 8.869624 10.149017 7.355057 5.449790 42 H 11.133308 12.332153 13.997475 11.590260 9.503983 43 H 9.778934 11.280993 13.241300 11.580873 9.264974 44 H 6.015527 7.206148 9.164633 8.357767 6.139362 45 H 4.848024 5.658051 7.471147 6.735937 4.637885 46 H 5.841300 6.895691 8.470442 6.418127 4.101757 47 H 5.395715 6.957110 8.855609 7.576148 5.209628 48 H 6.723872 8.130075 9.938980 8.118989 5.746183 41 42 43 44 45 41 H 0.000000 42 H 4.286886 0.000000 43 H 4.950088 2.519953 0.000000 44 H 4.509498 6.056387 4.601647 0.000000 45 H 4.568265 7.228962 6.129477 1.765546 0.000000 46 H 3.561720 6.389314 6.037596 4.795250 4.458962 47 H 4.950193 6.873626 5.956512 4.888019 4.838233 48 H 3.619827 5.132747 4.506538 4.414366 4.754293 46 47 48 46 H 0.000000 47 H 1.770630 0.000000 48 H 1.772393 1.767058 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): 0.2258417 0.0706104 0.0648390 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 3100.8982725717 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.000734 -0.000216 0.000343 Rot= 1.000000 0.000009 -0.000015 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3550 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2303 2101. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385787 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023396 -0.000001445 -0.000010474 2 9 0.000000500 -0.000000634 0.000006420 3 9 0.000006987 -0.000002803 -0.000007663 4 8 0.000008513 0.000005851 0.000020940 5 7 -0.000014817 -0.000020471 -0.000009624 6 7 -0.000007009 0.000001398 -0.000012963 7 7 0.000015856 -0.000038149 0.000019493 8 7 0.000017743 -0.000019571 -0.000007282 9 7 -0.000012074 0.000005713 -0.000015707 10 6 0.000030070 0.000050480 -0.000001263 11 6 -0.000031123 -0.000006407 0.000006868 12 6 0.000011549 0.000021937 -0.000003890 13 6 -0.000030209 -0.000016631 0.000011844 14 6 0.000046546 0.000016701 -0.000002710 15 6 -0.000013198 -0.000003816 -0.000001685 16 6 -0.000063277 0.000017025 0.000017049 17 6 0.000003769 -0.000001924 0.000016796 18 6 -0.000002375 0.000005615 -0.000004606 19 6 0.000012325 -0.000011780 0.000015977 20 6 0.000003975 -0.000001646 -0.000004991 21 6 0.000005314 -0.000006395 0.000006875 22 6 -0.000013294 0.000007086 -0.000010024 23 6 0.000009433 -0.000004066 -0.000008402 24 6 -0.000011265 0.000003486 0.000000565 25 6 0.000001357 -0.000000458 -0.000000747 26 6 0.000013800 -0.000006077 -0.000011380 27 6 0.000007259 -0.000009768 0.000004342 28 6 -0.000030526 0.000016858 -0.000001126 29 6 0.000019383 -0.000007585 -0.000005408 30 6 -0.000008500 0.000001948 0.000016038 31 6 -0.000008615 0.000012630 -0.000020599 32 1 0.000003759 -0.000004727 0.000003965 33 1 0.000008205 0.000002268 -0.000004703 34 1 0.000001091 -0.000001938 -0.000010437 35 1 -0.000005637 0.000000006 -0.000001987 36 1 -0.000003945 -0.000000048 -0.000001389 37 1 0.000001239 -0.000000553 0.000002646 38 1 0.000000371 -0.000002228 0.000002708 39 1 0.000003398 -0.000002681 -0.000003228 40 1 0.000001966 -0.000001557 -0.000001662 41 1 -0.000005216 0.000005160 0.000002632 42 1 0.000000436 0.000000381 0.000002388 43 1 -0.000002707 0.000001952 0.000002445 44 1 -0.000005395 0.000000433 0.000007330 45 1 0.000004809 -0.000007856 -0.000001841 46 1 0.000001763 0.000002910 0.000001114 47 1 0.000002512 0.000002325 0.000000787 48 1 0.000001862 -0.000000950 -0.000003428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063277 RMS 0.000013136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030632 RMS 0.000006789 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.45D-07 DEPred=-1.59D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.50D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00227 0.00246 0.00367 0.00656 Eigenvalues --- 0.00813 0.00869 0.01244 0.01528 0.01591 Eigenvalues --- 0.01762 0.01832 0.01927 0.02040 0.02055 Eigenvalues --- 0.02113 0.02120 0.02145 0.02154 0.02158 Eigenvalues --- 0.02160 0.02188 0.02194 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02257 0.02273 0.02284 Eigenvalues --- 0.02331 0.02432 0.02475 0.02642 0.02763 Eigenvalues --- 0.03860 0.04357 0.04529 0.05020 0.05420 Eigenvalues --- 0.05455 0.05494 0.05583 0.05827 0.06045 Eigenvalues --- 0.06871 0.08120 0.08668 0.09757 0.12839 Eigenvalues --- 0.15280 0.15763 0.15944 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16015 0.16077 0.16153 0.16876 0.17461 Eigenvalues --- 0.18219 0.19324 0.20590 0.22031 0.22115 Eigenvalues --- 0.22391 0.22958 0.22976 0.23529 0.23742 Eigenvalues --- 0.24282 0.24395 0.24700 0.24935 0.24983 Eigenvalues --- 0.25040 0.25076 0.25365 0.25743 0.25957 Eigenvalues --- 0.27224 0.27394 0.28275 0.28668 0.29390 Eigenvalues --- 0.30467 0.32114 0.34107 0.34583 0.34725 Eigenvalues --- 0.34749 0.34835 0.35067 0.35228 0.35497 Eigenvalues --- 0.35623 0.35648 0.35683 0.35707 0.35730 Eigenvalues --- 0.35795 0.35945 0.36163 0.36247 0.36715 Eigenvalues --- 0.37341 0.37804 0.41244 0.41486 0.42168 Eigenvalues --- 0.42207 0.42830 0.44052 0.45192 0.45904 Eigenvalues --- 0.46337 0.46396 0.46703 0.46964 0.47339 Eigenvalues --- 0.47654 0.48237 0.49221 0.49740 0.50846 Eigenvalues --- 0.51393 0.51750 0.53217 0.54302 0.59538 Eigenvalues --- 0.63914 0.64835 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.55504381D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15307 0.44598 -1.10754 0.50849 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077520 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30652 -0.00002 -0.00006 -0.00005 -0.00011 3.30641 R2 3.25926 0.00001 0.00001 0.00001 0.00002 3.25928 R3 2.58463 0.00000 -0.00002 0.00001 -0.00001 2.58462 R4 2.57099 0.00001 0.00013 -0.00003 0.00010 2.57109 R5 2.67733 0.00001 0.00006 0.00000 0.00006 2.67739 R6 1.84393 -0.00001 0.00003 -0.00003 0.00000 1.84393 R7 2.57082 0.00001 0.00004 -0.00002 0.00002 2.57084 R8 2.54943 -0.00001 -0.00007 0.00002 -0.00005 2.54937 R9 2.75158 -0.00001 -0.00001 -0.00003 -0.00004 2.75155 R10 2.49747 0.00002 0.00003 0.00002 0.00005 2.49752 R11 2.57388 -0.00003 -0.00007 -0.00002 -0.00009 2.57379 R12 2.50152 0.00002 0.00007 -0.00001 0.00006 2.50158 R13 2.46191 0.00001 -0.00001 0.00002 0.00001 2.46192 R14 2.61623 -0.00000 0.00002 -0.00001 0.00001 2.61624 R15 2.18581 -0.00002 -0.00003 0.00000 -0.00003 2.18578 R16 2.03998 0.00000 0.00001 -0.00000 0.00001 2.03999 R17 2.03830 0.00000 0.00001 -0.00000 0.00001 2.03831 R18 2.95224 0.00000 -0.00003 0.00001 -0.00001 2.95223 R19 2.05825 0.00000 0.00003 -0.00001 0.00002 2.05827 R20 2.05685 -0.00000 0.00002 -0.00000 0.00002 2.05687 R21 2.97746 -0.00002 -0.00022 0.00002 -0.00021 2.97725 R22 2.89669 0.00002 0.00000 0.00005 0.00005 2.89673 R23 2.91466 0.00001 0.00005 -0.00001 0.00004 2.91470 R24 2.85489 0.00001 0.00002 0.00001 0.00003 2.85492 R25 2.06134 0.00000 0.00004 -0.00001 0.00004 2.06138 R26 2.06146 0.00000 0.00002 -0.00001 0.00001 2.06147 R27 2.06313 -0.00000 -0.00000 -0.00000 -0.00001 2.06313 R28 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 R29 2.59109 0.00000 0.00000 0.00001 0.00001 2.59110 R30 2.03714 0.00000 -0.00000 0.00000 -0.00000 2.03714 R31 2.78443 -0.00000 -0.00002 -0.00000 -0.00002 2.78440 R32 2.69969 0.00000 0.00005 -0.00001 0.00003 2.69972 R33 2.65506 0.00000 -0.00001 0.00001 -0.00000 2.65506 R34 2.65318 -0.00000 -0.00004 0.00001 -0.00003 2.65315 R35 2.61869 -0.00001 -0.00001 -0.00002 -0.00003 2.61866 R36 2.04592 0.00000 0.00001 -0.00001 0.00001 2.04592 R37 2.65313 0.00001 -0.00003 0.00002 -0.00000 2.65313 R38 2.04592 0.00000 0.00001 0.00000 0.00001 2.04594 R39 2.65019 -0.00000 -0.00003 0.00000 -0.00002 2.65017 R40 2.62182 -0.00001 0.00000 -0.00001 -0.00000 2.62182 R41 2.04618 0.00000 0.00001 0.00000 0.00001 2.04619 R42 2.04378 0.00000 -0.00000 0.00001 0.00000 2.04378 R43 2.64328 -0.00000 -0.00000 -0.00001 -0.00001 2.64327 R44 2.63818 0.00001 0.00005 0.00001 0.00005 2.63823 R45 2.61582 0.00001 -0.00001 0.00002 0.00001 2.61583 R46 2.04142 -0.00000 -0.00002 -0.00000 -0.00002 2.04140 R47 2.61579 -0.00001 -0.00006 -0.00000 -0.00006 2.61572 R48 2.63099 0.00001 0.00006 -0.00000 0.00006 2.63104 R49 2.04497 -0.00000 -0.00002 0.00000 -0.00002 2.04495 R50 2.61631 -0.00001 -0.00003 -0.00001 -0.00004 2.61627 R51 2.04559 0.00000 0.00001 -0.00000 0.00001 2.04559 A1 1.55934 0.00001 0.00000 0.00002 0.00002 1.55937 A2 1.87390 0.00000 -0.00009 0.00010 0.00000 1.87390 A3 1.90612 -0.00001 -0.00003 0.00001 -0.00002 1.90611 A4 2.11570 0.00001 0.00004 -0.00001 0.00003 2.11573 A5 2.26134 0.00000 -0.00001 -0.00000 -0.00001 2.26133 A6 1.79490 0.00002 0.00005 -0.00001 0.00004 1.79493 A7 1.79301 0.00002 0.00005 0.00001 0.00005 1.79306 A8 1.96738 -0.00000 0.00002 -0.00003 -0.00001 1.96737 A9 2.00263 -0.00002 -0.00006 0.00000 -0.00006 2.00258 A10 2.12584 0.00001 0.00002 -0.00003 -0.00001 2.12583 A11 2.15469 0.00002 0.00004 0.00003 0.00007 2.15476 A12 1.92811 -0.00000 -0.00000 -0.00001 -0.00002 1.92809 A13 2.15029 0.00001 0.00014 -0.00000 0.00014 2.15043 A14 2.20473 -0.00001 -0.00014 0.00002 -0.00012 2.20461 A15 1.98758 -0.00000 -0.00003 -0.00001 -0.00003 1.98754 A16 1.89195 0.00000 0.00002 0.00002 0.00004 1.89199 A17 1.85452 0.00000 -0.00007 0.00002 -0.00005 1.85447 A18 1.92758 -0.00000 0.00006 -0.00000 0.00005 1.92763 A19 1.90782 -0.00000 -0.00003 -0.00002 -0.00004 1.90778 A20 1.89093 -0.00000 0.00004 -0.00001 0.00003 1.89096 A21 1.91483 -0.00001 -0.00009 -0.00001 -0.00010 1.91474 A22 1.92446 0.00001 0.00008 0.00001 0.00010 1.92456 A23 1.86654 0.00001 -0.00004 0.00005 0.00001 1.86656 A24 1.90008 0.00001 -0.00002 0.00004 0.00001 1.90009 A25 1.92505 0.00000 0.00007 -0.00003 0.00004 1.92509 A26 1.93284 -0.00001 -0.00001 -0.00006 -0.00007 1.93277 A27 1.96004 -0.00000 0.00010 -0.00004 0.00006 1.96010 A28 1.93503 0.00001 0.00012 0.00002 0.00014 1.93517 A29 1.87858 -0.00000 -0.00014 0.00004 -0.00010 1.87848 A30 1.91346 -0.00001 -0.00016 0.00003 -0.00013 1.91333 A31 1.89255 0.00000 0.00006 -0.00005 0.00001 1.89257 A32 1.88173 -0.00000 0.00002 -0.00000 0.00002 1.88174 A33 1.93555 -0.00001 -0.00012 0.00000 -0.00011 1.93544 A34 1.91858 0.00000 0.00008 -0.00003 0.00005 1.91863 A35 1.93311 0.00001 0.00007 -0.00000 0.00007 1.93318 A36 1.89251 0.00000 -0.00001 0.00001 -0.00000 1.89251 A37 1.89618 -0.00000 -0.00005 0.00000 -0.00004 1.89614 A38 1.88670 -0.00000 0.00002 0.00002 0.00004 1.88674 A39 1.97947 0.00000 0.00000 0.00001 0.00001 1.97949 A40 2.13571 0.00003 0.00004 0.00009 0.00013 2.13584 A41 2.16775 -0.00003 -0.00005 -0.00009 -0.00014 2.16760 A42 1.93140 -0.00001 0.00002 -0.00004 -0.00002 1.93138 A43 2.10006 -0.00000 -0.00005 0.00001 -0.00005 2.10001 A44 2.25160 0.00001 0.00004 0.00004 0.00007 2.25167 A45 1.98713 0.00000 -0.00005 0.00004 -0.00001 1.98713 A46 2.08993 -0.00001 0.00000 -0.00003 -0.00003 2.08990 A47 2.20603 0.00000 0.00005 -0.00001 0.00003 2.20606 A48 2.11567 -0.00000 -0.00001 0.00001 0.00000 2.11567 A49 2.09820 -0.00000 0.00004 -0.00002 0.00002 2.09822 A50 2.06931 0.00000 -0.00003 0.00001 -0.00002 2.06929 A51 2.11157 -0.00000 0.00001 -0.00000 0.00001 2.11158 A52 2.10013 0.00000 0.00002 0.00000 0.00003 2.10016 A53 2.07142 -0.00000 -0.00004 0.00000 -0.00004 2.07138 A54 2.09243 0.00000 0.00004 -0.00001 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0.00000 0.00003 -0.00001 0.00002 -0.00109 D98 -3.13568 0.00000 0.00002 -0.00001 0.00001 -3.13566 D99 3.13841 0.00000 0.00004 -0.00001 0.00003 3.13844 D100 0.00384 0.00000 0.00003 -0.00001 0.00003 0.00387 D101 -3.13301 -0.00000 -0.00001 -0.00004 -0.00005 -3.13306 D102 0.01009 -0.00000 -0.00008 -0.00004 -0.00012 0.00997 D103 -0.00097 -0.00000 -0.00004 0.00004 0.00000 -0.00097 D104 -3.14105 -0.00000 -0.00011 0.00003 -0.00008 -3.14112 D105 -0.00698 0.00000 -0.00005 0.00006 0.00002 -0.00697 D106 3.13411 0.00000 0.00001 0.00002 0.00003 3.13413 D107 -3.13873 -0.00000 -0.00002 -0.00001 -0.00003 -3.13877 D108 0.00236 -0.00000 0.00003 -0.00006 -0.00002 0.00233 D109 3.14098 0.00000 0.00002 -0.00001 0.00001 3.14099 D110 -0.00076 0.00000 0.00003 0.00001 0.00004 -0.00072 D111 -0.00213 0.00000 0.00010 -0.00000 0.00009 -0.00204 D112 3.13931 0.00000 0.00010 0.00001 0.00011 3.13942 D113 -3.14056 -0.00000 -0.00001 -0.00002 -0.00003 -3.14058 D114 0.00070 -0.00000 -0.00000 0.00001 0.00000 0.00070 D115 0.00118 -0.00000 -0.00001 -0.00004 -0.00005 0.00114 D116 -3.14075 -0.00000 -0.00001 -0.00001 -0.00002 -3.14076 D117 0.00015 -0.00000 0.00000 0.00002 0.00002 0.00017 D118 -3.14093 0.00000 0.00003 0.00002 0.00005 -3.14088 D119 -3.14110 -0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D120 0.00100 0.00000 0.00003 -0.00001 0.00002 0.00102 D121 3.13913 0.00000 0.00004 -0.00002 0.00002 3.13915 D122 -0.00197 0.00000 -0.00001 0.00003 0.00001 -0.00196 D123 -0.00297 -0.00000 0.00001 -0.00002 -0.00001 -0.00298 D124 3.13912 -0.00000 -0.00004 0.00003 -0.00002 3.13910 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-7.134081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936936 8.070433 6.758985 2 9 0 -1.995931 10.803951 2.728633 3 9 0 2.420358 9.281359 -0.060404 4 8 0 1.111872 8.452516 4.486624 5 7 0 1.110168 11.294076 5.057960 6 7 0 2.117795 11.107762 5.952805 7 7 0 2.633047 12.784325 4.527333 8 7 0 -0.481497 7.374772 6.519705 9 7 0 3.725847 4.039837 11.960943 10 6 0 3.003379 12.020111 5.592157 11 6 0 1.439750 12.299769 4.221331 12 6 0 -0.095818 10.479196 5.098819 13 6 0 -0.038961 9.218884 4.177398 14 6 0 -1.341957 8.362757 4.404184 15 6 0 -1.400796 7.129970 3.479118 16 6 0 -1.452430 7.921784 5.844923 17 6 0 -2.153798 7.341339 8.111699 18 6 0 -0.849899 7.041290 7.811909 19 6 0 2.956030 4.548259 11.263261 20 6 0 0.130210 6.406896 8.710778 21 6 0 -0.117612 6.284469 10.088316 22 6 0 0.802078 5.675712 10.927275 23 6 0 2.004213 5.175506 10.402101 24 6 0 2.266741 5.296493 9.029806 25 6 0 1.337893 5.906215 8.198915 26 6 0 0.085569 9.639195 2.708531 27 6 0 1.207122 9.267559 1.959844 28 6 0 1.315331 9.660473 0.636961 29 6 0 0.352325 10.419243 -0.005569 30 6 0 -0.770049 10.797767 0.726185 31 6 0 -0.877312 10.405933 2.049711 32 1 0 3.939771 12.142046 6.115277 33 1 0 0.794235 12.644683 3.429006 34 1 0 0.935234 7.987535 5.326097 35 1 0 -2.198921 9.000676 4.183752 36 1 0 -2.697122 7.167311 9.026367 37 1 0 -1.031132 6.677260 10.516500 38 1 0 0.598740 5.590763 11.987273 39 1 0 3.192822 4.912219 8.620953 40 1 0 1.543453 5.991699 7.140554 41 1 0 1.984741 8.673458 2.417362 42 1 0 0.474304 10.705367 -1.042047 43 1 0 -1.558395 11.390716 0.280437 44 1 0 -0.944580 11.107529 4.832096 45 1 0 -0.215180 10.163395 6.133584 46 1 0 -0.539862 6.480080 3.641793 47 1 0 -2.308406 6.557261 3.679586 48 1 0 -1.415794 7.433159 2.431134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959975 0.000000 3 F 8.756199 5.440646 0.000000 4 O 4.658590 4.275304 4.803601 0.000000 5 N 5.446505 3.913290 5.653784 2.898428 0.000000 6 N 5.951940 5.235487 6.291739 3.195606 1.360431 7 N 7.630581 5.346461 5.776101 4.591318 2.195807 8 N 2.563275 5.331511 7.440005 2.798889 4.475605 9 N 9.364761 12.795607 13.179175 9.064770 10.349731 10 C 7.228332 5.888287 6.308100 4.186614 2.096841 11 C 6.594115 4.033550 5.329695 3.870302 1.349071 12 C 4.078020 3.055107 5.863748 2.437361 1.456057 13 C 4.047443 2.905356 4.900114 1.416812 2.530278 14 C 2.859109 3.032258 5.910279 2.456853 3.877237 15 C 3.741888 3.796782 5.635416 3.012922 5.112480 16 C 1.749675 4.279433 7.191650 2.949966 4.307966 17 C 1.724737 6.402500 9.563987 5.004047 5.966819 18 C 2.554116 6.427341 8.813955 4.110672 5.432521 19 C 8.211045 11.683128 12.284730 8.035357 9.349814 20 C 3.998029 7.722735 9.510045 4.794966 6.179637 21 C 4.714096 8.838481 10.882057 6.131151 7.204727 22 C 6.090119 10.067047 11.676841 7.020584 8.130793 23 C 6.787330 10.322920 11.247010 6.821139 8.172886 24 C 6.318989 9.391872 9.926464 5.651081 7.285892 25 C 5.003139 8.063882 8.987752 4.507310 6.240713 26 C 5.291761 2.385310 3.639545 2.371312 3.050942 27 C 6.452758 3.634706 2.356594 2.656687 3.703308 28 C 7.621626 4.080085 1.360562 4.039859 4.717624 29 C 7.880059 3.624661 2.361048 4.962330 5.194129 30 C 6.966235 2.347898 3.618966 4.814845 4.748243 31 C 5.645695 1.367722 4.073313 3.702868 3.713278 32 H 8.017574 6.963650 6.973607 4.925663 3.137456 33 H 6.777475 3.415237 5.111967 4.335171 2.139496 34 H 4.129618 4.823976 5.735326 0.975768 3.322004 35 H 2.835815 2.326022 6.279282 3.369504 4.119950 36 H 2.452378 7.306044 10.640828 6.063782 6.875602 37 H 4.437559 8.866301 11.426505 6.641039 7.462963 38 H 6.781206 10.937644 12.731273 8.044418 8.989144 39 H 7.142491 9.816064 9.749464 5.827241 7.600030 40 H 4.953849 7.426309 7.965214 3.644891 5.713154 41 H 6.590618 4.525666 2.588172 2.256670 3.821684 42 H 8.912661 4.508858 2.603564 6.004001 6.161248 43 H 7.409199 2.555267 4.516197 5.784060 5.473142 44 H 4.111732 2.371088 6.212428 3.376008 2.075525 45 H 3.489924 3.895521 6.788928 2.720414 2.047426 46 H 4.241707 4.652942 5.506027 2.707853 5.282299 47 H 3.488185 4.363064 6.615848 3.992693 6.001997 48 H 4.631446 3.433265 4.933525 3.413682 5.309179 6 7 8 9 10 6 N 0.000000 7 N 2.260160 0.000000 8 N 4.583984 6.552344 0.000000 9 N 9.414835 11.529044 7.643992 0.000000 10 C 1.321631 1.361991 5.880807 10.235633 0.000000 11 C 2.208762 1.323779 5.764488 11.547915 2.098168 12 C 2.454479 3.617585 3.435858 10.156733 3.496116 13 C 3.372169 4.469279 3.013800 10.078685 4.370841 14 C 4.680081 5.946939 2.488360 10.073474 5.802539 15 C 5.858535 7.024413 3.185939 10.381366 6.911959 16 C 4.786292 6.486253 1.302791 8.904480 6.059241 17 C 6.090424 8.086264 2.309145 7.764459 7.405098 18 C 5.366532 7.476751 1.384456 6.867362 6.675606 19 C 8.481194 10.644710 6.504390 1.156664 9.380418 20 C 5.801296 8.027266 2.472199 5.393992 7.034847 21 C 6.735254 8.985477 3.749154 4.828797 7.928028 22 C 7.482220 9.738793 4.895002 3.506135 8.576748 23 C 7.416252 9.633404 5.107693 2.585296 8.425113 24 C 6.577307 8.744946 4.262941 3.507098 7.587300 25 C 5.719208 7.903565 2.878643 4.830999 6.851916 26 C 4.100237 4.437288 4.469253 11.411028 4.743171 27 C 4.489923 4.581801 5.217894 11.562657 4.898651 28 C 5.567476 5.160409 6.561989 12.869915 5.742070 29 C 6.252452 5.598437 7.248673 13.974079 6.397296 30 C 5.979406 5.475053 6.735357 13.860105 6.277784 31 C 4.969645 4.911006 5.415298 12.647085 5.496750 32 H 2.101366 2.154442 6.514452 9.993166 1.079516 33 H 3.237823 2.146404 6.241144 12.467224 3.154303 34 H 3.395147 5.150707 1.951232 8.209326 4.539789 35 H 5.118925 6.146704 3.324121 10.963462 6.177744 36 H 6.939550 8.955605 3.351923 7.723171 8.236455 37 H 7.097351 9.305513 4.094263 5.627724 8.310986 38 H 8.316225 10.561082 5.851828 3.490683 9.381701 39 H 6.830772 8.890508 4.896941 3.492950 7.728624 40 H 5.283438 7.359070 2.529579 5.639925 6.393017 41 H 4.294520 4.665995 4.959651 10.750899 4.724091 42 H 7.196592 6.324573 8.317843 14.969288 7.220625 43 H 6.765367 6.127516 7.497731 14.778121 7.029956 44 H 3.261001 3.962820 4.122614 11.071839 4.122727 45 H 2.523347 4.190670 2.827797 9.326724 3.754952 46 H 5.815441 7.113019 3.014342 9.662262 6.859331 47 H 6.742835 7.994558 3.474506 10.551327 7.855935 48 H 6.196057 7.030089 4.194369 11.347615 7.110646 11 12 13 14 15 11 C 0.000000 12 C 2.538196 0.000000 13 C 3.417656 1.562254 0.000000 14 C 4.824043 2.552390 1.575495 0.000000 15 C 5.945284 3.942552 2.589546 1.542392 0.000000 16 C 5.492496 2.989552 2.541850 1.510758 2.495330 17 C 7.254970 4.812367 4.845249 3.930401 4.698138 18 C 6.766561 4.443950 4.313839 3.687951 4.368573 19 C 10.581768 9.082409 8.999676 8.948185 9.286552 20 C 7.523030 5.448024 5.337361 4.953727 5.498826 21 C 8.545802 6.518535 6.599692 6.174760 6.785495 22 C 9.447457 7.605957 7.669567 7.373453 7.902061 23 C 9.448581 7.788714 7.698727 7.571686 7.958751 24 C 8.535294 6.920604 6.651863 6.619748 6.900914 25 C 7.530544 5.707739 5.389073 5.255110 5.592359 26 C 3.346793 2.540074 1.532886 2.557805 3.016504 27 C 3.789820 3.608169 2.544138 3.645719 3.698475 28 C 4.452985 4.750771 3.816255 4.789281 4.675323 29 C 4.752426 5.124373 4.369345 5.152247 5.102528 30 C 4.399462 4.435764 3.865001 4.447925 4.629170 31 C 3.697475 3.148517 2.576619 3.151826 3.612363 32 H 3.140385 4.481545 5.303826 6.716213 7.784080 33 H 1.078625 2.875727 3.604221 4.883562 5.935717 34 H 4.480001 2.706122 1.945452 2.485219 3.098998 35 H 4.911757 2.728811 2.170963 1.090834 2.152452 36 H 8.157464 5.758559 5.898074 4.962876 5.696826 37 H 8.794715 6.684369 6.901338 6.348064 7.061610 38 H 10.296986 8.475257 8.635049 8.303824 8.874458 39 H 8.775297 7.362868 6.981187 7.088834 7.242805 40 H 6.951573 5.195529 4.658224 4.629820 4.834292 41 H 4.086742 3.844429 2.736893 3.887276 3.869308 42 H 5.583668 6.171420 5.451208 6.200649 6.061385 43 H 5.034470 5.117304 4.712943 5.120612 5.330136 44 H 2.734867 1.089191 2.194483 2.806205 4.226068 45 H 3.310529 1.088447 2.179408 2.739114 4.201612 46 H 6.174424 4.279373 2.835282 2.183820 1.090885 47 H 6.878849 4.721370 3.533048 2.172298 1.091759 48 H 5.919699 4.258782 2.852003 2.182322 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442766 0.000000 18 C 2.237710 1.371152 0.000000 19 C 7.757163 6.621478 5.710703 0.000000 20 C 3.607320 2.539443 1.473443 4.237329 0.000000 21 C 4.740139 3.028208 2.508197 3.720510 1.404997 22 C 5.996494 4.408966 3.781446 2.454292 2.428764 23 C 6.344943 5.217838 4.282079 1.428632 2.808698 24 C 5.555886 4.956357 3.773729 2.454240 2.428897 25 C 4.170096 3.776121 2.494915 3.721912 1.403988 26 C 3.892544 6.284038 5.802472 10.360530 6.817383 27 C 4.896751 7.269899 6.590468 10.577526 7.410684 28 C 6.148692 8.560663 7.939031 11.905666 8.785032 29 C 6.612314 9.035717 8.600515 12.970515 9.598070 30 C 5.910872 8.270882 8.020286 12.805077 9.156634 31 C 4.572241 6.911501 6.672668 11.571359 7.834360 32 H 6.852703 8.010248 7.199807 9.226868 7.358079 33 H 5.761071 7.664462 7.301440 11.471748 8.200489 34 H 2.444267 4.209426 3.203333 7.152773 3.821328 35 H 2.116777 4.264294 4.338499 9.824305 5.713712 36 H 3.498581 1.078009 2.214278 6.619763 2.944764 37 H 4.852830 2.735771 2.734991 4.581240 2.163896 38 H 6.882544 5.065673 4.651478 2.677279 3.408961 39 H 6.192107 5.894599 4.640160 2.677747 3.409064 40 H 3.791992 4.053926 2.698238 4.590817 2.152962 41 H 4.911958 7.164323 6.308747 9.808700 6.941445 42 H 7.674046 10.100231 9.673236 13.981757 10.663622 43 H 6.558065 8.836324 8.725969 13.704804 9.937831 44 H 3.381227 5.138306 5.042078 9.979913 6.188319 45 H 2.576612 3.954134 3.600998 8.240140 4.568644 46 H 2.786589 4.829763 4.219116 8.604647 5.113605 47 H 2.698760 4.503588 4.408811 9.447883 5.593062 48 H 3.448776 5.729040 5.424623 10.268494 6.548074 21 22 23 24 25 21 C 0.000000 22 C 1.385737 0.000000 23 C 2.414623 1.403975 0.000000 24 C 2.789566 2.426815 1.402409 0.000000 25 C 2.414831 2.790014 2.414942 1.387408 0.000000 26 C 8.109050 9.152614 9.099271 7.973399 6.756314 27 C 8.759327 9.668518 9.415517 8.177807 7.088141 28 C 10.137990 11.046823 10.767889 9.507331 8.442636 29 C 10.918045 11.926040 11.770518 10.561513 9.415536 30 C 10.413695 11.522555 11.529515 10.413273 9.176732 31 C 9.065471 10.198356 10.267569 9.203976 7.935194 32 H 8.158345 8.649504 8.405708 7.625950 7.070849 33 H 9.253659 10.236731 10.289641 9.355915 8.273726 34 H 5.166009 6.060978 5.900513 4.767818 3.570310 35 H 6.824478 8.095460 8.424139 7.559586 6.181122 36 H 2.925922 4.252378 5.287957 5.304706 4.307713 37 H 1.082657 2.128965 3.388462 3.872046 3.402645 38 H 2.144860 1.082662 2.158834 3.408142 3.872662 39 H 3.872363 3.408475 2.157452 1.082799 2.146370 40 H 3.396196 3.871529 3.393546 2.139096 1.081522 41 H 8.304859 9.099659 8.717345 7.430197 6.442235 42 H 11.990816 12.987283 12.801894 11.571991 10.448589 43 H 11.150968 12.312118 12.400366 11.327960 10.058356 44 H 7.181478 8.349051 8.655012 7.855029 6.602940 45 H 5.540351 6.644816 6.930006 6.183427 4.980081 46 H 6.463297 7.451580 7.340026 6.189392 4.962121 47 H 6.778334 7.936071 8.105562 7.151668 5.843260 48 H 7.850936 8.954998 8.962687 7.852954 6.571275 26 27 28 29 30 26 C 0.000000 27 C 1.398759 0.000000 28 C 2.409184 1.384236 0.000000 29 C 2.836542 2.433085 1.384182 0.000000 30 C 2.450320 2.787949 2.377017 1.392288 0.000000 31 C 1.396091 2.376728 2.712795 2.395070 1.384472 32 H 5.720582 5.744360 6.561847 7.300862 7.282295 33 H 3.170843 3.705925 4.119778 4.116330 3.628130 34 H 3.209604 3.611654 4.993114 5.888942 5.653723 35 H 2.793364 4.076533 5.036370 5.106035 4.150420 36 H 7.332710 8.342057 9.627968 10.072241 9.262119 37 H 8.425227 9.216061 10.583512 11.253013 10.625300 38 H 10.136478 10.697583 12.079139 12.930707 12.481930 39 H 8.182668 8.202583 9.477078 10.621328 10.614678 40 H 5.922203 6.138741 7.470520 8.490525 8.342345 41 H 2.150415 1.080264 2.142927 3.403402 3.868028 42 H 3.918503 3.408175 2.148999 1.082142 2.164161 43 H 3.415565 3.869921 3.373300 2.162501 1.082482 44 H 2.779701 4.033006 4.979992 5.055561 4.121276 45 H 3.477963 4.499508 5.727850 6.170633 5.472685 46 H 3.352932 3.694719 4.752437 5.442082 5.214997 47 H 4.021490 4.760480 5.658530 5.964458 5.391754 48 H 2.682842 3.235248 3.954621 4.240338 3.826804 31 32 33 34 35 31 C 0.000000 32 H 6.538135 0.000000 33 H 3.115851 4.166905 0.000000 34 H 4.457429 5.187486 5.030692 0.000000 35 H 2.876722 7.161183 4.775711 3.486306 0.000000 36 H 7.904056 8.790381 8.574476 5.249645 5.201956 37 H 9.252738 8.599100 9.443234 5.702955 6.845851 38 H 11.140903 9.410745 11.092337 7.087243 8.963779 39 H 9.483043 7.688091 9.617720 5.040868 8.091670 40 H 7.159766 6.679843 7.655006 2.765059 5.639325 41 H 3.365707 5.433951 4.267477 3.167442 4.553047 42 H 3.387550 8.080891 4.884016 6.939187 6.112371 43 H 2.136352 8.052310 4.125626 6.577119 4.621518 44 H 2.870266 5.154965 2.712007 3.675880 2.536247 45 H 4.144305 4.602067 3.806633 2.590339 3.014795 46 H 4.249814 7.631717 6.310898 2.699112 3.065877 47 H 4.417782 8.727092 6.837096 3.908693 2.497287 48 H 3.045132 8.026744 5.748040 3.770342 2.478319 36 37 38 39 40 36 H 0.000000 37 H 2.288267 0.000000 38 H 4.702677 2.449517 0.000000 39 H 6.319908 4.954821 4.303695 0.000000 40 H 4.787570 4.300638 4.954181 2.465213 0.000000 41 H 8.238159 8.869968 10.149246 7.354653 5.449322 42 H 11.133226 12.332557 13.997779 11.589843 9.503510 43 H 9.778810 11.281473 13.241702 11.580552 9.264559 44 H 6.015699 7.207441 9.165865 8.357954 6.139299 45 H 4.848170 5.659405 7.472423 6.736196 4.637869 46 H 5.841206 6.895057 8.469611 6.417409 4.101225 47 H 5.395491 6.956235 8.854562 7.575406 5.209124 48 H 6.723806 8.129728 9.938438 8.118395 5.745745 41 42 43 44 45 41 H 0.000000 42 H 4.286909 0.000000 43 H 4.950127 2.520026 0.000000 44 H 4.509608 6.056444 4.601582 0.000000 45 H 4.568356 7.229025 6.129426 1.765583 0.000000 46 H 3.561427 6.389049 6.037423 4.795196 4.458840 47 H 4.950011 6.873432 5.956426 4.888070 4.838171 48 H 3.619692 5.132524 4.506450 4.414482 4.754345 46 47 48 46 H 0.000000 47 H 1.770631 0.000000 48 H 1.772375 1.767084 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): 0.2258368 0.0706049 0.0648388 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 3100.8864183582 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-107092.chk" B after Tr= -0.001510 0.000142 -0.000011 Rot= 1.000000 -0.000002 -0.000020 0.000033 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3548 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3066 2559. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385794 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005191 -0.000001315 -0.000004831 2 9 -0.000002960 0.000003916 0.000000858 3 9 -0.000013808 0.000004197 0.000008837 4 8 -0.000003421 0.000002829 0.000018555 5 7 0.000005469 -0.000008545 -0.000001545 6 7 -0.000015387 0.000008910 0.000011679 7 7 -0.000012178 0.000009914 0.000016664 8 7 0.000019640 -0.000010887 0.000002978 9 7 0.000010428 -0.000009596 0.000007680 10 6 0.000017437 -0.000009476 -0.000017051 11 6 0.000017766 0.000004407 -0.000017339 12 6 0.000001005 0.000014961 0.000003700 13 6 0.000007323 -0.000003278 0.000006585 14 6 -0.000015727 -0.000003323 -0.000003101 15 6 0.000007557 -0.000001318 -0.000003651 16 6 -0.000026350 0.000020474 0.000004126 17 6 0.000003147 0.000002972 0.000008590 18 6 -0.000005018 0.000003133 -0.000015033 19 6 -0.000017077 0.000009615 -0.000018003 20 6 -0.000003516 -0.000000217 0.000001421 21 6 -0.000001879 -0.000000136 0.000011102 22 6 -0.000008046 0.000000541 0.000010625 23 6 0.000006696 -0.000004769 -0.000002707 24 6 0.000008880 -0.000005029 -0.000005371 25 6 0.000010115 -0.000005374 -0.000005355 26 6 0.000002941 0.000000018 -0.000006452 27 6 -0.000011964 0.000005347 0.000007507 28 6 0.000026253 -0.000005454 -0.000019670 29 6 -0.000015460 0.000002444 0.000011080 30 6 -0.000000838 0.000002863 -0.000002106 31 6 0.000004472 -0.000002475 -0.000002288 32 1 -0.000000387 -0.000003498 0.000000938 33 1 0.000001354 -0.000003581 0.000004452 34 1 0.000001122 -0.000000622 -0.000013299 35 1 -0.000001491 -0.000012290 0.000003607 36 1 0.000000019 0.000000972 -0.000000423 37 1 0.000002520 -0.000002514 -0.000000735 38 1 -0.000001682 -0.000000415 -0.000001530 39 1 -0.000000568 -0.000001493 -0.000003868 40 1 -0.000000571 0.000000007 -0.000000255 41 1 0.000000472 -0.000001599 -0.000000184 42 1 0.000000724 0.000001663 -0.000001731 43 1 0.000001527 0.000001615 0.000000932 44 1 -0.000000276 -0.000006076 0.000010158 45 1 0.000001978 -0.000003995 -0.000006647 46 1 -0.000003901 -0.000000856 -0.000001522 47 1 0.000000279 0.000005415 0.000001255 48 1 -0.000001816 0.000001921 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026350 RMS 0.000008322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017392 RMS 0.000004462 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= -6.78D-08 DEPred=-7.13D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 3.59D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00211 0.00238 0.00356 0.00494 Eigenvalues --- 0.00753 0.00859 0.01238 0.01511 0.01588 Eigenvalues --- 0.01762 0.01829 0.01903 0.02040 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02156 0.02158 Eigenvalues --- 0.02162 0.02189 0.02194 0.02200 0.02208 Eigenvalues --- 0.02228 0.02237 0.02259 0.02274 0.02284 Eigenvalues --- 0.02333 0.02459 0.02474 0.02759 0.03240 Eigenvalues --- 0.04144 0.04360 0.04593 0.05020 0.05420 Eigenvalues --- 0.05488 0.05527 0.05633 0.05891 0.06027 Eigenvalues --- 0.06894 0.08166 0.08670 0.09741 0.12850 Eigenvalues --- 0.15639 0.15791 0.15942 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16021 0.16145 0.16241 0.16915 0.17754 Eigenvalues --- 0.18263 0.19434 0.20890 0.22034 0.22229 Eigenvalues --- 0.22359 0.22970 0.23077 0.23516 0.23638 Eigenvalues --- 0.24315 0.24436 0.24726 0.24938 0.24974 Eigenvalues --- 0.25063 0.25067 0.25376 0.25732 0.26221 Eigenvalues --- 0.27164 0.27606 0.28245 0.28552 0.29254 Eigenvalues --- 0.30263 0.32142 0.33959 0.34591 0.34720 Eigenvalues --- 0.34778 0.34854 0.35035 0.35241 0.35549 Eigenvalues --- 0.35641 0.35654 0.35681 0.35692 0.35759 Eigenvalues --- 0.35810 0.35995 0.36144 0.36248 0.36901 Eigenvalues --- 0.37410 0.38053 0.41364 0.41551 0.42168 Eigenvalues --- 0.42516 0.42851 0.44130 0.45192 0.45941 Eigenvalues --- 0.46309 0.46389 0.46714 0.47018 0.47261 Eigenvalues --- 0.47880 0.48291 0.49161 0.49572 0.50853 Eigenvalues --- 0.51398 0.52723 0.53353 0.54357 0.59624 Eigenvalues --- 0.63620 0.66411 1.32235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.35162807D-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: 1.35869 -0.18379 -0.16856 -0.00634 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053776 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30641 -0.00001 -0.00005 -0.00001 -0.00006 3.30634 R2 3.25928 0.00000 0.00001 0.00000 0.00001 3.25929 R3 2.58462 0.00000 -0.00001 0.00001 0.00000 2.58462 R4 2.57109 -0.00002 0.00007 -0.00006 0.00001 2.57110 R5 2.67739 -0.00000 0.00003 -0.00002 0.00001 2.67740 R6 1.84393 -0.00001 0.00001 -0.00002 -0.00001 1.84392 R7 2.57084 -0.00000 0.00002 -0.00001 0.00001 2.57085 R8 2.54937 0.00001 -0.00004 0.00003 -0.00001 2.54937 R9 2.75155 0.00001 -0.00002 0.00002 -0.00000 2.75154 R10 2.49752 0.00000 0.00003 -0.00001 0.00002 2.49754 R11 2.57379 -0.00000 -0.00005 0.00002 -0.00003 2.57376 R12 2.50158 -0.00000 0.00004 -0.00002 0.00002 2.50160 R13 2.46192 0.00001 -0.00000 0.00002 0.00002 2.46194 R14 2.61624 -0.00001 0.00001 -0.00002 -0.00000 2.61624 R15 2.18578 0.00002 -0.00002 0.00002 -0.00000 2.18577 R16 2.03999 -0.00000 0.00001 -0.00000 0.00000 2.03999 R17 2.03831 -0.00000 0.00000 -0.00001 -0.00000 2.03830 R18 2.95223 0.00000 -0.00001 0.00001 -0.00000 2.95223 R19 2.05827 -0.00001 0.00002 -0.00001 0.00000 2.05828 R20 2.05687 -0.00001 0.00001 -0.00001 -0.00000 2.05687 R21 2.97725 0.00001 -0.00015 0.00011 -0.00004 2.97721 R22 2.89673 0.00001 0.00002 0.00000 0.00003 2.89676 R23 2.91470 0.00000 0.00002 -0.00001 0.00002 2.91471 R24 2.85492 -0.00000 0.00002 -0.00002 -0.00000 2.85492 R25 2.06138 -0.00001 0.00003 -0.00002 0.00000 2.06138 R26 2.06147 -0.00000 0.00001 -0.00001 0.00000 2.06148 R27 2.06313 -0.00000 -0.00000 -0.00000 -0.00001 2.06312 R28 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R29 2.59110 0.00000 0.00000 0.00001 0.00001 2.59111 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03714 R31 2.78440 0.00001 -0.00002 0.00002 0.00001 2.78441 R32 2.69972 -0.00001 0.00003 -0.00003 -0.00000 2.69972 R33 2.65506 0.00001 -0.00000 0.00002 0.00001 2.65507 R34 2.65315 0.00001 -0.00002 0.00003 0.00000 2.65316 R35 2.61866 -0.00000 -0.00001 -0.00000 -0.00002 2.61865 R36 2.04592 -0.00000 0.00001 -0.00001 -0.00000 2.04592 R37 2.65313 0.00001 -0.00001 0.00002 0.00001 2.65314 R38 2.04594 -0.00000 0.00001 -0.00000 0.00000 2.04594 R39 2.65017 0.00001 -0.00002 0.00001 -0.00001 2.65016 R40 2.62182 -0.00000 -0.00000 -0.00000 -0.00000 2.62182 R41 2.04619 0.00000 0.00001 -0.00000 0.00001 2.04620 R42 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R43 2.64327 -0.00000 -0.00001 -0.00001 -0.00001 2.64326 R44 2.63823 0.00000 0.00004 -0.00002 0.00002 2.63825 R45 2.61583 0.00001 -0.00000 0.00001 0.00001 2.61584 R46 2.04140 0.00000 -0.00001 0.00001 -0.00000 2.04140 R47 2.61572 0.00001 -0.00004 0.00003 -0.00002 2.61571 R48 2.63104 -0.00001 0.00004 -0.00002 0.00001 2.63106 R49 2.04495 0.00000 -0.00001 0.00001 -0.00000 2.04495 R50 2.61627 -0.00000 -0.00002 0.00001 -0.00001 2.61626 R51 2.04559 -0.00000 0.00001 -0.00000 0.00000 2.04560 A1 1.55937 -0.00000 0.00001 -0.00001 0.00000 1.55937 A2 1.87390 0.00000 -0.00003 0.00004 0.00001 1.87392 A3 1.90611 -0.00000 -0.00001 -0.00001 -0.00002 1.90608 A4 2.11573 -0.00001 0.00001 -0.00002 -0.00000 2.11572 A5 2.26133 0.00001 -0.00001 0.00003 0.00002 2.26135 A6 1.79493 0.00000 0.00002 0.00002 0.00004 1.79497 A7 1.79306 0.00000 0.00003 0.00001 0.00004 1.79310 A8 1.96737 -0.00001 0.00000 -0.00001 -0.00001 1.96736 A9 2.00258 -0.00000 -0.00003 -0.00002 -0.00004 2.00253 A10 2.12583 -0.00000 -0.00001 0.00000 -0.00000 2.12583 A11 2.15476 0.00000 0.00003 0.00001 0.00004 2.15480 A12 1.92809 -0.00000 -0.00001 0.00000 -0.00001 1.92808 A13 2.15043 -0.00000 0.00009 -0.00006 0.00003 2.15047 A14 2.20461 0.00000 -0.00008 0.00006 -0.00003 2.20459 A15 1.98754 -0.00000 -0.00002 0.00002 -0.00000 1.98754 A16 1.89199 0.00001 0.00002 0.00005 0.00007 1.89206 A17 1.85447 0.00000 -0.00004 0.00001 -0.00003 1.85444 A18 1.92763 0.00000 0.00004 -0.00001 0.00003 1.92766 A19 1.90778 -0.00000 -0.00002 -0.00004 -0.00006 1.90772 A20 1.89096 -0.00000 0.00003 -0.00003 -0.00000 1.89096 A21 1.91474 -0.00000 -0.00006 -0.00001 -0.00006 1.91468 A22 1.92456 -0.00000 0.00005 -0.00003 0.00002 1.92457 A23 1.86656 0.00000 -0.00002 0.00002 0.00000 1.86656 A24 1.90009 0.00001 0.00000 0.00003 0.00003 1.90012 A25 1.92509 -0.00000 0.00005 -0.00002 0.00003 1.92511 A26 1.93277 -0.00000 -0.00002 0.00001 -0.00001 1.93276 A27 1.96010 -0.00000 0.00004 -0.00003 0.00001 1.96011 A28 1.93517 -0.00001 0.00009 -0.00011 -0.00002 1.93515 A29 1.87848 0.00001 -0.00008 0.00011 0.00003 1.87851 A30 1.91333 0.00001 -0.00009 0.00006 -0.00003 1.91331 A31 1.89257 -0.00001 0.00002 -0.00002 -0.00000 1.89256 A32 1.88174 -0.00000 0.00002 -0.00001 0.00001 1.88175 A33 1.93544 0.00001 -0.00008 0.00006 -0.00001 1.93543 A34 1.91863 -0.00001 0.00004 -0.00005 -0.00001 1.91862 A35 1.93318 -0.00000 0.00004 -0.00002 0.00002 1.93320 A36 1.89251 0.00000 -0.00000 -0.00000 -0.00000 1.89251 A37 1.89614 -0.00000 -0.00003 0.00002 -0.00001 1.89613 A38 1.88674 0.00000 0.00002 -0.00001 0.00001 1.88675 A39 1.97949 0.00000 0.00000 0.00001 0.00002 1.97950 A40 2.13584 0.00001 0.00006 0.00003 0.00008 2.13592 A41 2.16760 -0.00002 -0.00006 -0.00004 -0.00010 2.16750 A42 1.93138 -0.00000 -0.00001 0.00000 -0.00001 1.93137 A43 2.10001 -0.00000 -0.00003 -0.00000 -0.00003 2.09998 A44 2.25167 0.00000 0.00004 -0.00000 0.00004 2.25171 A45 1.98713 0.00000 -0.00001 0.00001 -0.00000 1.98712 A46 2.08990 -0.00000 -0.00001 -0.00000 -0.00002 2.08988 A47 2.20606 -0.00000 0.00002 -0.00000 0.00002 2.20608 A48 2.11567 -0.00000 -0.00000 0.00001 0.00001 2.11568 A49 2.09822 -0.00000 0.00002 -0.00002 -0.00000 2.09822 A50 2.06929 0.00000 -0.00002 0.00001 -0.00001 2.06928 A51 2.11158 -0.00000 0.00001 -0.00000 0.00000 2.11158 A52 2.10016 0.00000 0.00002 0.00000 0.00002 2.10018 A53 2.07138 0.00000 -0.00002 0.00000 -0.00002 2.07136 A54 2.09245 -0.00000 0.00002 -0.00002 0.00000 2.09246 A55 2.09737 -0.00000 0.00001 -0.00001 -0.00000 2.09737 A56 2.09334 0.00001 -0.00003 0.00003 -0.00000 2.09334 A57 2.09602 -0.00000 0.00002 -0.00002 -0.00000 2.09602 A58 2.09786 -0.00000 0.00003 -0.00002 0.00001 2.09787 A59 2.08930 0.00001 -0.00004 0.00003 -0.00001 2.08929 A60 2.09279 -0.00001 0.00003 -0.00003 0.00000 2.09279 A61 2.09320 0.00000 -0.00002 0.00002 0.00000 2.09321 A62 2.09719 0.00000 -0.00001 0.00000 -0.00001 2.09718 A63 2.11094 -0.00000 0.00000 0.00000 0.00000 2.11094 A64 2.08527 -0.00000 0.00002 -0.00002 0.00001 2.08527 A65 2.08696 0.00000 -0.00002 0.00001 -0.00001 2.08695 A66 2.10039 -0.00000 0.00001 -0.00000 0.00001 2.10040 A67 2.14928 0.00000 -0.00002 0.00001 -0.00001 2.14927 A68 2.03347 -0.00000 0.00001 -0.00001 0.00001 2.03348 A69 2.09300 0.00000 -0.00005 0.00003 -0.00001 2.09299 A70 2.09049 -0.00000 -0.00000 -0.00000 -0.00001 2.09048 A71 2.09970 -0.00000 0.00005 -0.00003 0.00002 2.09972 A72 2.06489 0.00000 -0.00003 0.00002 -0.00001 2.06489 A73 2.07131 0.00001 -0.00004 0.00003 -0.00001 2.07130 A74 2.14699 -0.00001 0.00007 -0.00005 0.00001 2.14700 A75 2.05546 0.00000 -0.00003 0.00003 -0.00000 2.05546 A76 2.10729 -0.00000 0.00002 -0.00002 -0.00001 2.10728 A77 2.12044 -0.00000 0.00001 -0.00000 0.00001 2.12044 A78 2.08054 -0.00000 -0.00000 -0.00000 -0.00001 2.08053 A79 2.11717 -0.00000 0.00002 -0.00001 0.00001 2.11717 A80 2.08548 0.00000 -0.00002 0.00001 -0.00000 2.08548 A81 2.08250 0.00000 -0.00002 0.00001 -0.00001 2.08249 A82 2.04378 -0.00000 0.00002 -0.00001 0.00000 2.04378 A83 2.15691 0.00000 0.00000 0.00000 0.00000 2.15692 A84 3.14094 -0.00000 0.00003 -0.00001 0.00002 3.14096 A85 3.14245 0.00000 -0.00003 -0.00001 -0.00003 3.14242 D1 -0.00113 0.00000 -0.00001 0.00004 0.00003 -0.00110 D2 3.11701 0.00000 -0.00004 0.00001 -0.00003 3.11698 D3 0.00627 -0.00000 0.00002 -0.00006 -0.00004 0.00622 D4 -3.11955 -0.00000 -0.00001 -0.00003 -0.00003 -3.11959 D5 1.31167 0.00000 0.00023 0.00018 0.00041 1.31208 D6 -0.78093 0.00000 0.00023 0.00017 0.00040 -0.78053 D7 -2.88361 0.00000 0.00024 0.00016 0.00040 -2.88320 D8 -0.00374 -0.00000 0.00003 -0.00016 -0.00013 -0.00387 D9 -3.13886 -0.00000 -0.00001 -0.00001 -0.00002 -3.13888 D10 0.00354 -0.00000 0.00002 -0.00006 -0.00005 0.00350 D11 -3.12802 0.00000 -0.00008 0.00011 0.00002 -3.12800 D12 3.13796 -0.00001 0.00006 -0.00023 -0.00017 3.13778 D13 0.00639 0.00000 -0.00004 -0.00006 -0.00010 0.00629 D14 -1.62285 -0.00000 -0.00067 0.00015 -0.00051 -1.62336 D15 2.50731 -0.00001 -0.00071 0.00011 -0.00060 2.50671 D16 0.47814 -0.00001 -0.00073 0.00012 -0.00061 0.47752 D17 1.52667 0.00000 -0.00071 0.00034 -0.00037 1.52630 D18 -0.62635 -0.00000 -0.00076 0.00030 -0.00046 -0.62681 D19 -2.65553 -0.00000 -0.00077 0.00030 -0.00047 -2.65600 D20 0.00285 0.00001 -0.00007 0.00034 0.00027 0.00313 D21 3.13749 -0.00000 -0.00001 -0.00001 -0.00001 3.13748 D22 -0.00083 -0.00001 0.00008 -0.00038 -0.00030 -0.00112 D23 -3.13533 -0.00000 0.00002 -0.00003 -0.00001 -3.13534 D24 -0.00167 0.00001 -0.00005 0.00025 0.00020 -0.00147 D25 3.12951 0.00000 0.00005 0.00007 0.00012 3.12963 D26 -0.00436 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D27 -3.12200 -0.00000 0.00003 0.00002 0.00005 -3.12196 D28 0.00945 -0.00000 0.00001 -0.00003 -0.00003 0.00943 D29 3.13726 -0.00000 0.00003 -0.00006 -0.00002 3.13724 D30 0.95047 -0.00000 -0.00014 -0.00013 -0.00027 0.95020 D31 3.05794 -0.00001 -0.00011 -0.00016 -0.00027 3.05767 D32 -1.10124 -0.00000 -0.00011 -0.00014 -0.00024 -1.10149 D33 3.08399 0.00000 -0.00010 -0.00006 -0.00016 3.08383 D34 -1.09173 0.00000 -0.00007 -0.00009 -0.00016 -1.09189 D35 1.03228 0.00000 -0.00007 -0.00006 -0.00014 1.03214 D36 -1.12031 -0.00000 -0.00006 -0.00013 -0.00018 -1.12049 D37 0.98716 -0.00000 -0.00003 -0.00015 -0.00018 0.98697 D38 3.11116 -0.00000 -0.00003 -0.00013 -0.00016 3.11100 D39 -1.08929 -0.00000 -0.00005 0.00007 0.00003 -1.08927 D40 1.05792 0.00000 -0.00007 0.00005 -0.00001 1.05790 D41 3.11212 -0.00000 -0.00004 0.00005 0.00000 3.11212 D42 3.09247 0.00000 -0.00001 0.00009 0.00007 3.09255 D43 -1.04351 0.00000 -0.00003 0.00006 0.00003 -1.04347 D44 1.01069 0.00000 -0.00001 0.00006 0.00005 1.01075 D45 0.97315 -0.00000 -0.00005 0.00008 0.00003 0.97318 D46 3.12036 0.00000 -0.00007 0.00006 -0.00001 3.12034 D47 -1.10863 -0.00000 -0.00005 0.00006 0.00001 -1.10862 D48 -0.01620 0.00000 0.00013 -0.00001 0.00012 -0.01608 D49 3.13555 0.00000 0.00010 0.00002 0.00011 3.13566 D50 2.06503 -0.00000 0.00008 -0.00001 0.00006 2.06509 D51 -1.06641 -0.00000 0.00005 0.00001 0.00005 -1.06635 D52 -2.11363 0.00000 0.00009 0.00002 0.00011 -2.11352 D53 1.03812 0.00000 0.00006 0.00004 0.00010 1.03822 D54 1.03286 -0.00000 -0.00010 0.00008 -0.00002 1.03284 D55 3.12542 -0.00000 -0.00012 0.00009 -0.00004 3.12538 D56 -1.07383 -0.00001 -0.00004 0.00003 -0.00001 -1.07384 D57 -1.12658 0.00001 -0.00018 0.00020 0.00001 -1.12656 D58 0.96598 0.00001 -0.00021 0.00021 -0.00000 0.96598 D59 3.04992 0.00000 -0.00012 0.00015 0.00002 3.04994 D60 3.10638 0.00000 -0.00016 0.00018 0.00002 3.10640 D61 -1.08425 0.00000 -0.00019 0.00019 0.00001 -1.08424 D62 0.99969 0.00000 -0.00010 0.00013 0.00003 0.99972 D63 2.32431 0.00000 -0.00007 -0.00034 -0.00041 2.32389 D64 -0.84331 -0.00000 -0.00010 -0.00037 -0.00047 -0.84378 D65 -1.78490 -0.00000 -0.00002 -0.00041 -0.00043 -1.78533 D66 1.33067 -0.00000 -0.00005 -0.00045 -0.00049 1.33018 D67 0.27209 -0.00000 -0.00004 -0.00041 -0.00044 0.27165 D68 -2.89552 -0.00000 -0.00007 -0.00044 -0.00051 -2.89603 D69 -0.01009 0.00000 -0.00002 0.00006 0.00005 -0.01004 D70 -3.13681 0.00000 -0.00004 0.00009 0.00004 -3.13677 D71 3.11398 0.00000 0.00001 0.00003 0.00004 3.11402 D72 -0.01274 -0.00000 -0.00002 0.00005 0.00003 -0.01271 D73 2.92963 0.00000 0.00047 0.00031 0.00078 2.93040 D74 -0.21519 0.00000 0.00048 0.00029 0.00077 -0.21442 D75 -0.22763 0.00000 0.00050 0.00028 0.00078 -0.22685 D76 2.91074 0.00000 0.00051 0.00027 0.00077 2.91152 D77 3.13092 -0.00000 0.00003 -0.00002 0.00001 3.13093 D78 -0.02341 0.00000 0.00003 0.00003 0.00005 -0.02335 D79 -0.00750 -0.00000 0.00002 -0.00001 0.00002 -0.00748 D80 3.12136 0.00000 0.00002 0.00004 0.00006 3.12142 D81 -3.13253 0.00000 -0.00003 0.00003 -0.00001 -3.13254 D82 0.00205 0.00000 -0.00003 0.00004 0.00001 0.00205 D83 0.00593 0.00000 -0.00002 0.00001 -0.00002 0.00591 D84 3.14050 0.00000 -0.00002 0.00002 -0.00000 3.14050 D85 0.00421 0.00000 -0.00001 0.00000 -0.00001 0.00420 D86 3.13881 0.00000 0.00000 0.00002 0.00002 3.13883 D87 -3.12485 -0.00000 -0.00001 -0.00005 -0.00006 -3.12491 D88 0.00975 -0.00000 0.00000 -0.00003 -0.00003 0.00972 D89 3.14053 0.00000 0.00002 0.00000 0.00002 3.14055 D90 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D91 0.00591 -0.00000 0.00000 -0.00001 -0.00001 0.00591 D92 -3.13384 -0.00000 -0.00001 -0.00001 -0.00003 -3.13386 D93 3.14111 -0.00000 -0.00002 -0.00000 -0.00002 3.14109 D94 0.00158 -0.00000 -0.00003 0.00000 -0.00002 0.00155 D95 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D96 3.14133 0.00000 -0.00001 0.00001 -0.00000 3.14132 D97 -0.00109 -0.00000 0.00001 -0.00000 0.00001 -0.00109 D98 -3.13566 -0.00000 0.00001 -0.00002 -0.00001 -3.13567 D99 3.13844 -0.00000 0.00002 -0.00001 0.00001 3.13845 D100 0.00387 -0.00000 0.00002 -0.00002 -0.00000 0.00386 D101 -3.13306 -0.00000 -0.00002 -0.00000 -0.00003 -3.13308 D102 0.00997 0.00000 -0.00008 0.00004 -0.00004 0.00993 D103 -0.00097 -0.00000 0.00001 -0.00002 -0.00002 -0.00098 D104 -3.14112 0.00000 -0.00005 0.00002 -0.00003 -3.14115 D105 -0.00697 0.00000 0.00000 0.00002 0.00002 -0.00695 D106 3.13413 0.00000 0.00001 0.00001 0.00002 3.13415 D107 -3.13877 0.00000 -0.00003 0.00004 0.00001 -3.13876 D108 0.00233 0.00000 -0.00002 0.00003 0.00001 0.00234 D109 3.14099 0.00000 0.00000 0.00001 0.00002 3.14101 D110 -0.00072 -0.00000 0.00002 -0.00001 0.00001 -0.00072 D111 -0.00204 -0.00000 0.00006 -0.00003 0.00003 -0.00202 D112 3.13942 -0.00000 0.00008 -0.00006 0.00002 3.13944 D113 -3.14058 0.00000 -0.00002 0.00002 -0.00000 -3.14058 D114 0.00070 -0.00000 0.00001 -0.00002 -0.00001 0.00069 D115 0.00114 0.00000 -0.00004 0.00004 0.00001 0.00115 D116 -3.14076 -0.00000 -0.00001 0.00000 -0.00001 -3.14077 D117 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00016 D118 -3.14088 -0.00000 0.00004 -0.00005 -0.00001 -3.14088 D119 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D120 0.00102 -0.00000 0.00001 -0.00001 0.00001 0.00103 D121 3.13915 -0.00000 0.00001 -0.00001 0.00001 3.13915 D122 -0.00196 0.00000 0.00001 0.00000 0.00001 -0.00196 D123 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D124 3.13910 0.00000 -0.00001 0.00001 -0.00000 3.13910 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002511 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.527950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936723 8.071303 6.759352 2 9 0 -1.995995 10.803920 2.728366 3 9 0 2.420296 9.280837 -0.060398 4 8 0 1.111863 8.452915 4.486846 5 7 0 1.110054 11.294309 5.057955 6 7 0 2.117204 11.108426 5.953431 7 7 0 2.633227 12.784323 4.527513 8 7 0 -0.481536 7.374900 6.519745 9 7 0 3.725820 4.039044 11.960377 10 6 0 3.003089 12.020485 5.592748 11 6 0 1.440107 12.299603 4.221038 12 6 0 -0.096012 10.479542 5.098651 13 6 0 -0.039047 9.219096 4.177420 14 6 0 -1.341951 8.362888 4.404276 15 6 0 -1.400607 7.129902 3.479451 16 6 0 -1.452432 7.922154 5.845087 17 6 0 -2.153579 7.342118 8.112021 18 6 0 -0.849823 7.041626 7.812032 19 6 0 2.956004 4.547642 11.262825 20 6 0 0.130256 6.406983 8.710764 21 6 0 -0.117743 6.283886 10.088218 22 6 0 0.801922 5.674912 10.927032 23 6 0 2.004223 5.175135 10.401808 24 6 0 2.266923 5.296780 9.029608 25 6 0 1.338094 5.906719 8.198854 26 6 0 0.085512 9.639162 2.708471 27 6 0 1.207071 9.267402 1.959865 28 6 0 1.315267 9.660080 0.636906 29 6 0 0.352264 10.418719 -0.005766 30 6 0 -0.770116 10.797383 0.725919 31 6 0 -0.877376 10.405785 2.049508 32 1 0 3.939207 12.142620 6.116317 33 1 0 0.795049 12.644190 3.428201 34 1 0 0.935105 7.987771 5.326196 35 1 0 -2.198987 9.000655 4.183686 36 1 0 -2.696830 7.168375 9.026785 37 1 0 -1.031404 6.676281 10.516461 38 1 0 0.598435 5.589435 11.986960 39 1 0 3.193128 4.912846 8.620711 40 1 0 1.543806 5.992709 7.140565 41 1 0 1.984694 8.673406 2.417510 42 1 0 0.474254 10.704651 -1.042295 43 1 0 -1.558466 11.390248 0.280068 44 1 0 -0.944713 11.107876 4.831738 45 1 0 -0.215555 10.163831 6.133422 46 1 0 -0.539604 6.480147 3.642311 47 1 0 -2.308155 6.557131 3.680003 48 1 0 -1.415578 7.432857 2.431399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959941 0.000000 3 F 8.756119 5.440644 0.000000 4 O 4.658429 4.275308 4.803632 0.000000 5 N 5.446001 3.913439 5.654056 2.898222 0.000000 6 N 5.951118 5.235663 6.292701 3.195829 1.360434 7 N 7.630073 5.346833 5.776563 4.591002 2.195807 8 N 2.563266 5.331634 7.439859 2.798877 4.475685 9 N 9.364787 12.795809 13.178764 9.064695 10.350098 10 C 7.227612 5.888595 6.308992 4.186564 2.096883 11 C 6.593800 4.033848 5.329579 3.869807 1.349067 12 C 4.077645 3.055063 5.863829 2.437311 1.456055 13 C 4.047262 2.905352 4.900131 1.416818 2.530274 14 C 2.859143 3.032340 5.910199 2.456853 3.877222 15 C 3.742144 3.796976 5.635278 3.012925 5.112473 16 C 1.749642 4.279485 7.191578 2.949938 4.307823 17 C 1.724743 6.402550 9.563859 5.003886 5.966442 18 C 2.554119 6.427459 8.813790 4.110573 5.432437 19 C 8.211071 11.683334 12.284360 8.035291 9.350158 20 C 3.998041 7.722894 9.509816 4.794880 6.179723 21 C 4.714112 8.838889 10.881993 6.131230 7.205232 22 C 6.090132 10.067432 11.676705 7.020638 8.131336 23 C 6.787357 10.323114 11.246673 6.821064 8.173163 24 C 6.319016 9.391842 9.925948 5.650843 7.285789 25 C 5.003164 8.063806 8.987273 4.507028 6.240463 26 C 5.291666 2.385315 3.639540 2.371328 3.051111 27 C 6.452655 3.634709 2.356600 2.656706 3.703502 28 C 7.621547 4.080077 1.360569 4.039884 4.717891 29 C 7.880014 3.624662 2.361042 4.962353 5.194437 30 C 6.966205 2.347895 3.618970 4.814867 4.748527 31 C 5.645649 1.367723 4.073310 3.702890 3.713503 32 H 8.016703 6.963975 6.974862 4.925746 3.137494 33 H 6.777461 3.415594 5.111155 4.334500 2.139510 34 H 4.129403 4.823977 5.735260 0.975761 3.322011 35 H 2.835843 2.326140 6.279214 3.369519 4.120067 36 H 2.452362 7.306055 10.640694 6.063599 6.875122 37 H 4.437588 8.866920 11.426631 6.641256 7.463733 38 H 6.781216 10.938167 12.731240 8.044553 8.989909 39 H 7.142519 9.815879 9.748757 5.826885 7.599704 40 H 4.953889 7.425998 7.964539 3.644367 5.712475 41 H 6.590484 4.525661 2.588194 2.256680 3.821791 42 H 8.912630 4.508865 2.603545 6.004020 6.161574 43 H 7.409191 2.555264 4.516203 5.784079 5.473428 44 H 4.111517 2.371024 6.212436 3.375985 2.075572 45 H 3.489300 3.895393 6.789020 2.720383 2.047401 46 H 4.241922 4.653105 5.505899 2.707839 5.282194 47 H 3.488582 4.363288 6.615695 3.992683 6.001980 48 H 4.631703 3.433532 4.933357 3.413699 5.309278 6 7 8 9 10 6 N 0.000000 7 N 2.260122 0.000000 8 N 4.584034 6.552296 0.000000 9 N 9.415265 11.529142 7.643968 0.000000 10 C 1.321642 1.361973 5.880765 10.235841 0.000000 11 C 2.208744 1.323789 5.764500 11.548103 2.098192 12 C 2.454479 3.617590 3.436123 10.157248 3.496150 13 C 3.372418 4.469279 3.013859 10.078769 4.370987 14 C 4.680129 5.946959 2.488301 10.073360 5.802573 15 C 5.858688 7.024438 3.185609 10.380740 6.912045 16 C 4.786060 6.486085 1.302800 8.904471 6.059015 17 C 6.089677 8.085778 2.309144 7.764501 7.404396 18 C 5.366238 7.476515 1.384454 6.867369 6.675268 19 C 8.481576 10.644788 6.504373 1.156662 9.380585 20 C 5.801242 8.027136 2.472188 5.393996 7.034672 21 C 6.735550 8.985820 3.749221 4.828796 7.928267 22 C 7.482630 9.739160 4.895038 3.506143 8.577064 23 C 7.416520 9.633417 5.107678 2.585292 8.425178 24 C 6.577272 8.744503 4.262865 3.507091 7.586973 25 C 5.718977 7.903009 2.878544 4.830993 6.851433 26 C 4.100765 4.437545 4.469254 11.411000 4.743628 27 C 4.490688 4.582081 5.217802 11.562442 4.899284 28 C 5.568325 5.160885 6.561886 12.869647 5.742876 29 C 6.253218 5.599062 7.248611 13.973894 6.398116 30 C 5.979987 5.475654 6.735361 13.860073 6.278461 31 C 4.970093 4.911444 5.415346 12.647139 5.497255 32 H 2.101377 2.154452 6.514359 9.993323 1.079518 33 H 3.237815 2.146398 6.241212 12.467396 3.154316 34 H 3.395478 5.150575 1.951164 8.209318 4.539867 35 H 5.119004 6.146922 3.324138 10.963478 6.177899 36 H 6.938619 8.954989 3.351929 7.723283 8.235573 37 H 7.097809 9.306192 4.094406 5.627707 8.311475 38 H 8.316814 10.561730 5.851894 3.490695 9.382256 39 H 6.830608 8.889764 4.896828 3.492945 7.728080 40 H 5.282862 7.358049 2.529403 5.639909 6.392130 41 H 4.295302 4.666084 4.959511 10.750588 4.724638 42 H 7.197395 6.325264 8.317765 14.969050 7.221511 43 H 6.765872 6.128175 7.497758 14.778143 7.030616 44 H 3.260909 3.962914 4.122985 11.072477 4.122759 45 H 2.523177 4.190643 2.828095 9.327425 3.754886 46 H 5.815571 7.112880 3.013898 9.661420 6.859317 47 H 6.742890 7.994589 3.474107 10.550554 7.855963 48 H 6.196375 7.030271 4.194088 11.346954 7.110913 11 12 13 14 15 11 C 0.000000 12 C 2.538205 0.000000 13 C 3.417502 1.562254 0.000000 14 C 4.824018 2.552400 1.575473 0.000000 15 C 5.945201 3.942571 2.589544 1.542400 0.000000 16 C 5.492393 2.989528 2.541817 1.510758 2.495312 17 C 7.254721 4.812215 4.845140 3.930405 4.698160 18 C 6.766487 4.444090 4.313832 3.687916 4.368342 19 C 10.581947 9.082911 8.999766 8.948084 9.285959 20 C 7.523053 5.448330 5.337402 4.953665 5.498435 21 C 8.546318 6.519186 6.599939 6.174798 6.785078 22 C 9.447972 7.606627 7.669794 7.373449 7.901556 23 C 9.448714 7.789172 7.698804 7.571594 7.958203 24 C 8.534958 6.920759 6.651751 6.619568 6.900387 25 C 7.530100 5.707769 5.388905 5.254924 5.591907 26 C 3.346750 2.540109 1.532899 2.557789 3.016512 27 C 3.789650 3.608224 2.544148 3.645655 3.698382 28 C 4.452939 4.750831 3.816264 4.789216 4.675236 29 C 4.752578 5.124425 4.369355 5.152212 5.102511 30 C 4.399727 4.435789 3.865010 4.447929 4.629241 31 C 3.697677 3.148531 2.576632 3.151856 3.612467 32 H 3.140419 4.481569 5.304038 6.716256 7.784216 33 H 1.078624 2.875776 3.603930 4.883547 5.935563 34 H 4.479765 2.706271 1.945461 2.485082 3.098702 35 H 4.911971 2.728878 2.170967 1.090834 2.152458 36 H 8.157141 5.758326 5.897933 4.962876 5.696892 37 H 8.795594 6.685239 6.901748 6.348219 7.061274 38 H 10.297783 8.476096 8.635378 8.303868 8.873946 39 H 8.774645 7.362843 6.980944 7.088586 7.242257 40 H 6.950633 5.195198 4.657814 4.629538 4.833894 41 H 4.086391 3.844474 2.736894 3.887188 3.869159 42 H 5.583853 6.171474 5.451217 6.200612 6.061363 43 H 5.034839 5.117314 4.712949 5.120633 5.330246 44 H 2.735057 1.089192 2.194505 2.806328 4.226204 45 H 3.310582 1.088446 2.179363 2.738997 4.201504 46 H 6.174159 4.279353 2.835267 2.183819 1.090886 47 H 6.878821 4.721382 3.533035 2.172298 1.091756 48 H 5.919709 4.258847 2.852030 2.182344 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442752 0.000000 18 C 2.237709 1.371157 0.000000 19 C 7.757159 6.621518 5.710713 0.000000 20 C 3.607318 2.539463 1.473446 4.237336 0.000000 21 C 4.740198 3.028174 2.508213 3.720506 1.405004 22 C 5.996529 4.408951 3.781453 2.454295 2.428766 23 C 6.344941 5.217879 4.282091 1.428631 2.808706 24 C 5.555840 4.956431 3.773735 2.454241 2.428900 25 C 4.170040 3.776201 2.494920 3.721913 1.403991 26 C 3.892525 6.283971 5.802446 10.360515 6.817368 27 C 4.896693 7.269780 6.590353 10.577332 7.410544 28 C 6.148634 8.560560 7.938914 11.905427 8.784878 29 C 6.612281 9.035662 8.600450 12.970357 9.597980 30 C 5.910870 8.270872 8.020291 12.805062 9.156639 31 C 4.572257 6.911499 6.672707 11.571424 7.834416 32 H 6.852421 8.009351 7.199333 9.226967 7.357771 33 H 5.761088 7.664498 7.301527 11.471928 8.200620 34 H 2.444153 4.209235 3.203208 7.152768 3.821253 35 H 2.116782 4.264343 4.338541 9.824331 5.713751 36 H 3.498558 1.078008 2.214300 6.619868 2.944826 37 H 4.852957 2.735680 2.735029 4.581221 2.163912 38 H 6.882604 5.065632 4.651487 2.677282 3.408964 39 H 6.192031 5.894693 4.640163 2.677755 3.409068 40 H 3.791894 4.054046 2.698250 4.590811 2.152968 41 H 4.911874 7.164153 6.308571 9.808413 6.941229 42 H 7.674011 10.100180 9.673161 13.981553 10.663510 43 H 6.558076 8.836346 8.726006 13.704841 9.937875 44 H 3.381343 5.138340 5.042375 9.980538 6.188763 45 H 2.576454 3.953840 3.601138 8.240822 4.569046 46 H 2.786550 4.829722 4.218775 8.603841 5.113050 47 H 2.698729 4.503652 4.408529 9.447148 5.592579 48 H 3.448773 5.729079 5.424422 10.267876 6.547706 21 22 23 24 25 21 C 0.000000 22 C 1.385728 0.000000 23 C 2.414624 1.403982 0.000000 24 C 2.789563 2.426814 1.402406 0.000000 25 C 2.414832 2.790012 2.414942 1.387407 0.000000 26 C 8.109245 9.152773 9.099254 7.973180 6.756064 27 C 8.759373 9.668516 9.415333 8.177431 7.087760 28 C 10.138023 11.046799 10.767669 9.506917 8.442233 29 C 10.918163 11.926105 11.770376 10.561163 9.415190 30 C 10.413927 11.522748 11.529504 10.413044 9.176487 31 C 9.065757 10.198609 10.267630 9.203822 7.935009 32 H 8.158407 8.649670 8.405679 7.625570 7.070305 33 H 9.254322 10.237350 10.289804 9.355565 8.273303 34 H 5.166098 6.061058 5.900489 4.767644 3.570063 35 H 6.824655 8.095600 8.424169 7.559497 6.181017 36 H 2.925859 4.252369 5.288061 5.304877 4.307883 37 H 1.082655 2.128942 3.388454 3.872043 3.402653 38 H 2.144853 1.082664 2.158841 3.408142 3.872662 39 H 3.872363 3.408479 2.157452 1.082802 2.146368 40 H 3.396202 3.871526 3.393540 2.139088 1.081521 41 H 8.304807 9.099554 8.717069 7.429744 6.441785 42 H 11.990911 12.987318 12.801712 11.571601 10.448215 43 H 11.151252 12.312365 12.400404 11.327771 10.058148 44 H 7.182293 8.349876 8.655594 7.855288 6.603084 45 H 5.541114 6.645626 6.930629 6.183751 4.980245 46 H 6.462677 7.450855 7.339271 6.188692 4.961517 47 H 6.777742 7.935383 8.104885 7.151090 5.842789 48 H 7.850566 8.954521 8.962130 7.852388 6.570795 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.409173 1.384241 0.000000 29 C 2.836538 2.433091 1.384173 0.000000 30 C 2.450324 2.787962 2.377016 1.392296 0.000000 31 C 1.396101 2.376735 2.712785 2.395065 1.384464 32 H 5.721161 5.745218 6.562927 7.301911 7.283116 33 H 3.170433 3.705194 4.119086 4.115934 3.628052 34 H 3.209576 3.611593 4.993053 5.888890 5.653693 35 H 2.793365 4.076489 5.036315 5.106006 4.150428 36 H 7.332619 8.341925 9.627854 10.072174 9.262089 37 H 8.425608 9.216290 10.583739 11.253340 10.625745 38 H 10.136752 10.697687 12.079227 12.930896 12.482255 39 H 8.182293 8.202039 9.476483 10.620794 10.614274 40 H 5.921714 6.138131 7.469901 8.489958 8.341871 41 H 2.150403 1.080263 2.142944 3.403412 3.868040 42 H 3.918499 3.408177 2.148987 1.082141 2.164171 43 H 3.415569 3.869934 3.373301 2.162513 1.082483 44 H 2.779703 4.033010 4.979984 5.055545 4.121242 45 H 3.477960 4.499558 5.727903 6.170658 5.472660 46 H 3.352939 3.694629 4.752365 5.442081 5.215075 47 H 4.021496 4.760384 5.658438 5.964444 5.391838 48 H 2.682876 3.235149 3.954521 4.240332 3.826920 31 32 33 34 35 31 C 0.000000 32 H 6.538731 0.000000 33 H 3.115807 4.166926 0.000000 34 H 4.457416 5.187648 5.030331 0.000000 35 H 2.876762 7.161315 4.776018 3.486230 0.000000 36 H 7.904026 8.789251 8.574491 5.249449 5.201990 37 H 9.253228 8.599367 9.444326 5.703159 6.846167 38 H 11.141284 9.411134 11.093267 7.087394 8.963988 39 H 9.482726 7.687539 9.616996 5.040602 8.091495 40 H 7.159345 6.678954 7.654050 2.764548 5.639094 41 H 3.365711 5.434771 4.266600 3.167363 4.552984 42 H 3.387546 8.082041 4.883652 6.939127 6.112339 43 H 2.136345 8.053091 4.125790 6.577093 4.621543 44 H 2.870239 5.154951 2.712370 3.676038 2.536445 45 H 4.144261 4.601951 3.806799 2.590534 3.014706 46 H 4.249911 7.631779 6.310512 2.698733 3.065877 47 H 4.417894 8.727133 6.837073 3.908378 2.497284 48 H 3.045292 8.027092 5.747910 3.770078 2.478352 36 37 38 39 40 36 H 0.000000 37 H 2.287998 0.000000 38 H 4.702601 2.449485 0.000000 39 H 6.320120 4.954821 4.303701 0.000000 40 H 4.787798 4.300657 4.954180 2.465197 0.000000 41 H 8.237979 8.870083 10.149235 7.354035 5.448649 42 H 11.133166 12.332867 13.997941 11.589260 9.502922 43 H 9.778811 11.281978 13.242091 11.580186 9.264121 44 H 6.015646 7.208510 9.166880 8.358017 6.139083 45 H 4.847786 5.660357 7.473392 6.736362 4.637666 46 H 5.841219 6.894510 8.468864 6.416711 4.100728 47 H 5.395624 6.955677 8.853825 7.574852 5.208806 48 H 6.723888 8.129466 9.937968 8.117771 5.745279 41 42 43 44 45 41 H 0.000000 42 H 4.286914 0.000000 43 H 4.950139 2.520048 0.000000 44 H 4.509609 6.056428 4.601536 0.000000 45 H 4.568421 7.229055 6.129377 1.765580 0.000000 46 H 3.561264 6.389043 6.037537 4.795281 4.458718 47 H 4.949855 6.873414 5.956561 4.888225 4.838028 48 H 3.619531 5.132509 4.506616 4.414647 4.754287 46 47 48 46 H 0.000000 47 H 1.770627 0.000000 48 H 1.772370 1.767089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258279 0.0706034 0.0648412 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 3100.8853413364 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.chk" B after Tr= -0.001138 0.000133 -0.000006 Rot= 1.000000 -0.000001 -0.000015 0.000025 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3179 1620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 1529. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385795 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000000549 0.000000469 0.000000371 2 9 -0.000002348 0.000002368 -0.000000050 3 9 -0.000016027 0.000005521 0.000010945 4 8 -0.000004940 0.000001565 0.000008918 5 7 0.000014446 0.000005472 0.000003121 6 7 -0.000000260 -0.000019558 0.000002814 7 7 0.000001754 -0.000003166 -0.000021987 8 7 0.000011745 -0.000005487 0.000006493 9 7 0.000013382 -0.000013192 0.000011833 10 6 -0.000025467 0.000004207 0.000010867 11 6 0.000021797 0.000020539 -0.000004611 12 6 -0.000004128 0.000006189 0.000007093 13 6 0.000021649 0.000004064 -0.000001058 14 6 -0.000028537 -0.000008445 -0.000001413 15 6 0.000011755 0.000001840 -0.000003001 16 6 -0.000009424 0.000010461 -0.000002688 17 6 0.000001719 0.000001058 0.000003058 18 6 -0.000003656 0.000002763 -0.000011827 19 6 -0.000018277 0.000014114 -0.000022611 20 6 -0.000004414 -0.000000108 0.000003692 21 6 -0.000003693 0.000002154 0.000006251 22 6 -0.000001735 -0.000002983 0.000012764 23 6 0.000001838 -0.000004458 -0.000000039 24 6 0.000011831 -0.000006700 -0.000005448 25 6 0.000007989 -0.000004286 -0.000004967 26 6 -0.000002981 0.000004443 -0.000001201 27 6 -0.000013805 0.000008030 0.000004125 28 6 0.000034606 -0.000011588 -0.000018814 29 6 -0.000020891 0.000006392 0.000012721 30 6 0.000002082 0.000002120 -0.000007392 31 6 0.000006637 -0.000005453 0.000005693 32 1 -0.000001411 -0.000003408 -0.000001604 33 1 -0.000001588 -0.000003914 0.000005820 34 1 0.000001563 -0.000002081 -0.000006359 35 1 0.000000306 -0.000009205 0.000002639 36 1 0.000001506 0.000000944 0.000000349 37 1 0.000001723 -0.000002219 -0.000001436 38 1 -0.000001225 -0.000000345 -0.000002824 39 1 -0.000002126 -0.000000965 -0.000003005 40 1 -0.000001611 -0.000000220 0.000000429 41 1 0.000001549 -0.000002894 -0.000001533 42 1 -0.000000012 0.000001952 -0.000002398 43 1 0.000002150 0.000001544 0.000000376 44 1 0.000002637 -0.000004372 0.000009124 45 1 0.000002577 -0.000000202 -0.000004873 46 1 -0.000005065 -0.000001132 -0.000001733 47 1 -0.000001460 0.000004820 0.000001144 48 1 -0.000002709 0.000003352 0.000002231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034606 RMS 0.000008750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021693 RMS 0.000004724 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= -1.92D-08 DEPred=-2.53D-08 R= 7.58D-01 Trust test= 7.58D-01 RLast= 2.56D-03 DXMaxT set to 3.82D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00211 0.00237 0.00333 0.00385 Eigenvalues --- 0.00743 0.00863 0.01251 0.01517 0.01585 Eigenvalues --- 0.01762 0.01834 0.01901 0.02039 0.02055 Eigenvalues --- 0.02113 0.02120 0.02147 0.02158 0.02159 Eigenvalues --- 0.02163 0.02189 0.02194 0.02205 0.02216 Eigenvalues --- 0.02228 0.02238 0.02259 0.02275 0.02286 Eigenvalues --- 0.02333 0.02464 0.02479 0.02787 0.03675 Eigenvalues --- 0.04350 0.04521 0.05009 0.05422 0.05468 Eigenvalues --- 0.05499 0.05592 0.05667 0.06009 0.06329 Eigenvalues --- 0.06875 0.08210 0.08677 0.09753 0.12863 Eigenvalues --- 0.15664 0.15894 0.15943 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16133 0.16391 0.16917 0.17877 Eigenvalues --- 0.18218 0.19434 0.21005 0.22035 0.22286 Eigenvalues --- 0.22546 0.22974 0.23186 0.23480 0.23569 Eigenvalues --- 0.24292 0.24466 0.24743 0.24947 0.25003 Eigenvalues --- 0.25052 0.25096 0.25396 0.25572 0.25851 Eigenvalues --- 0.27069 0.27628 0.28338 0.28493 0.29250 Eigenvalues --- 0.30192 0.32206 0.34411 0.34601 0.34719 Eigenvalues --- 0.34814 0.34894 0.35035 0.35233 0.35569 Eigenvalues --- 0.35643 0.35651 0.35678 0.35701 0.35778 Eigenvalues --- 0.35849 0.36016 0.36143 0.36247 0.37151 Eigenvalues --- 0.37868 0.38540 0.41365 0.41567 0.42167 Eigenvalues --- 0.42515 0.42902 0.44189 0.45193 0.46065 Eigenvalues --- 0.46375 0.46403 0.46723 0.47015 0.47153 Eigenvalues --- 0.48035 0.48437 0.49015 0.49396 0.50744 Eigenvalues --- 0.51409 0.52827 0.53611 0.54174 0.59431 Eigenvalues --- 0.63679 0.69739 1.32902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.68349154D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19691 0.00046 -0.19737 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034518 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30634 -0.00000 -0.00003 -0.00000 -0.00003 3.30631 R2 3.25929 -0.00000 0.00001 0.00000 0.00001 3.25930 R3 2.58462 0.00000 -0.00000 0.00001 0.00000 2.58463 R4 2.57110 -0.00002 0.00002 -0.00005 -0.00002 2.57108 R5 2.67740 -0.00000 0.00001 -0.00003 -0.00001 2.67739 R6 1.84392 -0.00000 -0.00000 -0.00001 -0.00002 1.84391 R7 2.57085 -0.00001 0.00001 -0.00002 -0.00001 2.57084 R8 2.54937 0.00001 -0.00001 0.00002 0.00001 2.54938 R9 2.75154 0.00000 -0.00001 0.00000 -0.00001 2.75154 R10 2.49754 -0.00000 0.00001 -0.00001 0.00001 2.49755 R11 2.57376 0.00001 -0.00002 0.00002 -0.00001 2.57375 R12 2.50160 -0.00002 0.00001 -0.00002 -0.00001 2.50159 R13 2.46194 0.00001 0.00001 0.00002 0.00002 2.46196 R14 2.61624 -0.00000 0.00000 -0.00001 -0.00001 2.61623 R15 2.18577 0.00002 -0.00001 0.00001 0.00000 2.18578 R16 2.03999 -0.00000 0.00000 -0.00001 -0.00000 2.03999 R17 2.03830 -0.00000 0.00000 -0.00001 -0.00001 2.03830 R18 2.95223 0.00000 -0.00000 0.00002 0.00001 2.95224 R19 2.05828 -0.00001 0.00000 -0.00001 -0.00001 2.05827 R20 2.05687 -0.00001 0.00000 -0.00001 -0.00001 2.05686 R21 2.97721 0.00002 -0.00005 0.00007 0.00002 2.97723 R22 2.89676 0.00000 0.00001 0.00000 0.00002 2.89678 R23 2.91471 -0.00000 0.00001 -0.00001 -0.00000 2.91471 R24 2.85492 -0.00000 0.00001 -0.00000 0.00000 2.85492 R25 2.06138 -0.00001 0.00001 -0.00002 -0.00001 2.06137 R26 2.06148 -0.00000 0.00000 -0.00001 -0.00000 2.06147 R27 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R28 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R29 2.59111 -0.00000 0.00000 -0.00000 0.00000 2.59111 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03714 R31 2.78441 0.00001 -0.00000 0.00001 0.00001 2.78442 R32 2.69972 -0.00001 0.00001 -0.00002 -0.00001 2.69971 R33 2.65507 0.00001 0.00000 0.00001 0.00001 2.65508 R34 2.65316 0.00001 -0.00001 0.00001 0.00001 2.65317 R35 2.61865 0.00000 -0.00001 0.00000 -0.00000 2.61864 R36 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R37 2.65314 0.00001 0.00000 0.00001 0.00001 2.65315 R38 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R39 2.65016 0.00001 -0.00001 0.00001 0.00000 2.65017 R40 2.62182 0.00000 -0.00000 -0.00000 -0.00000 2.62182 R41 2.04620 -0.00000 0.00000 -0.00000 0.00000 2.04620 R42 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R43 2.64326 -0.00000 -0.00000 -0.00000 -0.00001 2.64325 R44 2.63825 -0.00000 0.00001 -0.00001 0.00001 2.63826 R45 2.61584 0.00000 0.00000 0.00001 0.00001 2.61585 R46 2.04140 0.00000 -0.00000 0.00001 0.00000 2.04140 R47 2.61571 0.00001 -0.00002 0.00002 0.00000 2.61571 R48 2.63106 -0.00001 0.00001 -0.00002 -0.00000 2.63105 R49 2.04495 0.00000 -0.00000 0.00001 0.00000 2.04495 R50 2.61626 0.00000 -0.00001 0.00001 -0.00000 2.61625 R51 2.04560 -0.00000 0.00000 -0.00000 -0.00000 2.04559 A1 1.55937 -0.00000 0.00001 0.00000 0.00001 1.55938 A2 1.87392 0.00000 0.00000 0.00000 0.00001 1.87392 A3 1.90608 0.00001 -0.00001 0.00002 0.00001 1.90609 A4 2.11572 -0.00002 0.00001 -0.00005 -0.00004 2.11568 A5 2.26135 0.00001 0.00000 0.00003 0.00003 2.26139 A6 1.79497 -0.00001 0.00001 -0.00002 -0.00001 1.79496 A7 1.79310 -0.00001 0.00002 -0.00002 0.00000 1.79310 A8 1.96736 -0.00000 -0.00000 -0.00001 -0.00001 1.96735 A9 2.00253 0.00002 -0.00002 0.00003 0.00001 2.00254 A10 2.12583 -0.00001 -0.00000 -0.00002 -0.00002 2.12581 A11 2.15480 -0.00001 0.00002 -0.00001 0.00001 2.15482 A12 1.92808 0.00000 -0.00000 -0.00000 -0.00001 1.92808 A13 2.15047 -0.00001 0.00003 -0.00004 -0.00000 2.15046 A14 2.20459 0.00001 -0.00003 0.00004 0.00001 2.20460 A15 1.98754 -0.00001 -0.00001 -0.00002 -0.00003 1.98751 A16 1.89206 0.00000 0.00002 0.00003 0.00005 1.89211 A17 1.85444 0.00000 -0.00002 -0.00001 -0.00002 1.85441 A18 1.92766 0.00000 0.00002 0.00001 0.00003 1.92769 A19 1.90772 0.00000 -0.00002 -0.00000 -0.00002 1.90770 A20 1.89096 -0.00000 0.00001 -0.00002 -0.00001 1.89095 A21 1.91468 -0.00000 -0.00003 0.00001 -0.00003 1.91465 A22 1.92457 -0.00000 0.00002 -0.00003 -0.00001 1.92456 A23 1.86656 0.00000 0.00000 -0.00002 -0.00002 1.86654 A24 1.90012 0.00000 0.00001 0.00004 0.00004 1.90017 A25 1.92511 -0.00000 0.00001 0.00000 0.00002 1.92513 A26 1.93276 -0.00000 -0.00002 0.00001 -0.00001 1.93275 A27 1.96011 -0.00000 0.00001 -0.00003 -0.00002 1.96009 A28 1.93515 -0.00001 0.00002 -0.00004 -0.00002 1.93513 A29 1.87851 0.00001 -0.00001 0.00005 0.00003 1.87855 A30 1.91331 0.00001 -0.00003 0.00005 0.00002 1.91332 A31 1.89256 -0.00000 0.00000 -0.00002 -0.00002 1.89255 A32 1.88175 -0.00000 0.00000 0.00000 0.00001 1.88176 A33 1.93543 0.00001 -0.00002 0.00004 0.00002 1.93545 A34 1.91862 -0.00001 0.00001 -0.00003 -0.00002 1.91860 A35 1.93320 -0.00000 0.00002 -0.00002 -0.00001 1.93319 A36 1.89251 -0.00000 -0.00000 0.00000 0.00000 1.89251 A37 1.89613 0.00000 -0.00001 0.00002 0.00001 1.89613 A38 1.88675 0.00000 0.00001 -0.00001 0.00000 1.88675 A39 1.97950 0.00000 0.00001 0.00000 0.00001 1.97951 A40 2.13592 0.00000 0.00004 0.00001 0.00005 2.13597 A41 2.16750 -0.00000 -0.00005 -0.00000 -0.00005 2.16745 A42 1.93137 0.00000 -0.00001 -0.00001 -0.00001 1.93136 A43 2.09998 -0.00000 -0.00002 0.00001 -0.00000 2.09998 A44 2.25171 -0.00000 0.00002 -0.00001 0.00001 2.25172 A45 1.98712 0.00000 -0.00000 0.00001 0.00001 1.98714 A46 2.08988 0.00000 -0.00001 0.00001 0.00000 2.08989 A47 2.20608 -0.00001 0.00001 -0.00002 -0.00001 2.20607 A48 2.11568 -0.00000 0.00000 -0.00000 0.00000 2.11568 A49 2.09822 -0.00000 0.00000 -0.00001 -0.00001 2.09821 A50 2.06928 0.00000 -0.00001 0.00001 0.00001 2.06929 A51 2.11158 -0.00000 0.00000 -0.00001 -0.00000 2.11158 A52 2.10018 0.00000 0.00001 -0.00001 0.00000 2.10018 A53 2.07136 0.00000 -0.00001 0.00001 0.00000 2.07136 A54 2.09246 -0.00000 0.00001 -0.00001 -0.00001 2.09245 A55 2.09737 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A56 2.09334 0.00000 -0.00001 0.00002 0.00001 2.09335 A57 2.09602 -0.00000 0.00000 -0.00001 -0.00001 2.09601 A58 2.09787 -0.00000 0.00001 -0.00001 -0.00001 2.09787 A59 2.08929 0.00001 -0.00001 0.00002 0.00001 2.08930 A60 2.09279 -0.00001 0.00001 -0.00002 -0.00001 2.09279 A61 2.09321 0.00000 -0.00001 0.00001 0.00001 2.09321 A62 2.09718 0.00000 -0.00000 0.00000 -0.00000 2.09718 A63 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A64 2.08527 -0.00000 0.00001 -0.00001 -0.00000 2.08527 A65 2.08695 0.00000 -0.00001 0.00001 0.00000 2.08695 A66 2.10040 -0.00000 0.00001 -0.00002 -0.00001 2.10039 A67 2.14927 0.00000 -0.00001 0.00002 0.00001 2.14928 A68 2.03348 -0.00000 0.00000 -0.00000 -0.00000 2.03348 A69 2.09299 0.00001 -0.00002 0.00003 0.00001 2.09299 A70 2.09048 -0.00000 -0.00000 -0.00000 -0.00001 2.09047 A71 2.09972 -0.00001 0.00002 -0.00002 -0.00000 2.09972 A72 2.06489 0.00000 -0.00001 0.00001 0.00001 2.06489 A73 2.07130 0.00001 -0.00001 0.00002 0.00001 2.07131 A74 2.14700 -0.00001 0.00002 -0.00004 -0.00002 2.14698 A75 2.05546 0.00000 -0.00001 0.00002 0.00001 2.05547 A76 2.10728 -0.00000 0.00000 -0.00002 -0.00002 2.10727 A77 2.12044 -0.00000 0.00001 -0.00000 0.00000 2.12045 A78 2.08053 0.00000 -0.00000 -0.00000 -0.00000 2.08053 A79 2.11717 -0.00000 0.00001 -0.00001 -0.00000 2.11717 A80 2.08548 0.00000 -0.00000 0.00001 0.00000 2.08549 A81 2.08249 0.00000 -0.00001 0.00002 0.00001 2.08250 A82 2.04378 -0.00000 0.00001 -0.00001 -0.00001 2.04377 A83 2.15692 0.00000 0.00000 -0.00000 -0.00000 2.15692 A84 3.14096 -0.00000 0.00001 -0.00001 0.00000 3.14097 A85 3.14242 0.00000 -0.00001 0.00002 0.00001 3.14243 D1 -0.00110 0.00000 0.00000 0.00001 0.00002 -0.00108 D2 3.11698 0.00000 -0.00002 0.00011 0.00008 3.11707 D3 0.00622 -0.00000 -0.00000 -0.00003 -0.00003 0.00619 D4 -3.11959 -0.00000 -0.00000 0.00000 -0.00000 -3.11959 D5 1.31208 0.00000 0.00018 0.00011 0.00029 1.31237 D6 -0.78053 0.00000 0.00017 0.00008 0.00025 -0.78027 D7 -2.88320 0.00000 0.00018 0.00010 0.00028 -2.88292 D8 -0.00387 0.00000 -0.00001 0.00007 0.00006 -0.00381 D9 -3.13888 0.00000 0.00002 0.00008 0.00010 -3.13878 D10 0.00350 0.00000 0.00001 -0.00002 -0.00001 0.00349 D11 -3.12800 -0.00000 -0.00003 -0.00002 -0.00005 -3.12804 D12 3.13778 0.00000 -0.00002 -0.00003 -0.00005 3.13774 D13 0.00629 -0.00000 -0.00006 -0.00003 -0.00009 0.00620 D14 -1.62336 -0.00000 -0.00031 -0.00014 -0.00045 -1.62381 D15 2.50671 -0.00000 -0.00034 -0.00016 -0.00051 2.50620 D16 0.47752 -0.00000 -0.00035 -0.00016 -0.00051 0.47701 D17 1.52630 -0.00000 -0.00028 -0.00013 -0.00041 1.52589 D18 -0.62681 -0.00000 -0.00031 -0.00015 -0.00046 -0.62728 D19 -2.65600 -0.00000 -0.00032 -0.00015 -0.00047 -2.65646 D20 0.00313 -0.00001 0.00000 -0.00011 -0.00010 0.00302 D21 3.13748 0.00000 0.00000 0.00001 0.00001 3.13749 D22 -0.00112 0.00001 0.00000 0.00010 0.00010 -0.00102 D23 -3.13534 -0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 -0.00147 -0.00001 -0.00001 -0.00004 -0.00005 -0.00153 D25 3.12963 -0.00000 0.00003 -0.00005 -0.00001 3.12962 D26 -0.00437 -0.00000 -0.00000 0.00001 0.00000 -0.00437 D27 -3.12196 -0.00000 0.00002 -0.00009 -0.00007 -3.12202 D28 0.00943 -0.00000 0.00000 -0.00003 -0.00003 0.00940 D29 3.13724 -0.00000 0.00000 -0.00002 -0.00001 3.13723 D30 0.95020 -0.00000 -0.00008 0.00011 0.00003 0.95023 D31 3.05767 -0.00000 -0.00007 0.00010 0.00003 3.05770 D32 -1.10149 -0.00000 -0.00007 0.00013 0.00006 -1.10143 D33 3.08383 0.00000 -0.00005 0.00015 0.00010 3.08394 D34 -1.09189 0.00000 -0.00003 0.00013 0.00010 -1.09178 D35 1.03214 0.00000 -0.00004 0.00017 0.00013 1.03227 D36 -1.12049 0.00000 -0.00004 0.00014 0.00009 -1.12040 D37 0.98697 0.00000 -0.00003 0.00012 0.00009 0.98707 D38 3.11100 0.00000 -0.00003 0.00015 0.00012 3.11112 D39 -1.08927 -0.00000 -0.00001 0.00005 0.00004 -1.08923 D40 1.05790 0.00000 -0.00002 0.00005 0.00003 1.05793 D41 3.11212 -0.00000 -0.00001 0.00006 0.00005 3.11217 D42 3.09255 -0.00000 0.00001 0.00004 0.00005 3.09259 D43 -1.04347 0.00000 -0.00000 0.00005 0.00004 -1.04343 D44 1.01075 0.00000 0.00001 0.00005 0.00006 1.01080 D45 0.97318 -0.00000 -0.00000 0.00001 0.00000 0.97318 D46 3.12034 0.00000 -0.00002 0.00001 -0.00000 3.12034 D47 -1.10862 0.00000 -0.00000 0.00002 0.00001 -1.10861 D48 -0.01608 -0.00000 0.00007 -0.00007 0.00000 -0.01607 D49 3.13566 -0.00000 0.00006 -0.00009 -0.00003 3.13563 D50 2.06509 -0.00000 0.00004 -0.00007 -0.00003 2.06506 D51 -1.06635 -0.00000 0.00003 -0.00009 -0.00007 -1.06642 D52 -2.11352 0.00000 0.00005 -0.00002 0.00003 -2.11349 D53 1.03822 0.00000 0.00004 -0.00004 -0.00000 1.03822 D54 1.03284 -0.00000 -0.00003 0.00010 0.00008 1.03291 D55 3.12538 -0.00000 -0.00004 0.00011 0.00008 3.12546 D56 -1.07384 -0.00000 -0.00001 0.00007 0.00006 -1.07378 D57 -1.12656 0.00000 -0.00004 0.00014 0.00010 -1.12646 D58 0.96598 0.00000 -0.00005 0.00015 0.00010 0.96608 D59 3.04994 0.00000 -0.00003 0.00011 0.00009 3.05003 D60 3.10640 0.00000 -0.00003 0.00013 0.00010 3.10650 D61 -1.08424 0.00000 -0.00004 0.00014 0.00010 -1.08415 D62 0.99972 -0.00000 -0.00001 0.00010 0.00008 0.99980 D63 2.32389 0.00000 -0.00016 -0.00023 -0.00039 2.32350 D64 -0.84378 0.00000 -0.00019 -0.00013 -0.00031 -0.84410 D65 -1.78533 -0.00000 -0.00015 -0.00026 -0.00042 -1.78574 D66 1.33018 -0.00000 -0.00018 -0.00016 -0.00034 1.32984 D67 0.27165 -0.00000 -0.00016 -0.00026 -0.00042 0.27122 D68 -2.89603 -0.00000 -0.00019 -0.00016 -0.00035 -2.89638 D69 -0.01004 0.00000 -0.00000 0.00004 0.00004 -0.01000 D70 -3.13677 0.00000 0.00000 0.00002 0.00002 -3.13675 D71 3.11402 0.00000 0.00000 0.00000 0.00001 3.11402 D72 -0.01271 0.00000 0.00000 -0.00001 -0.00001 -0.01272 D73 2.93040 -0.00000 0.00030 -0.00025 0.00005 2.93046 D74 -0.21442 -0.00000 0.00031 -0.00027 0.00004 -0.21438 D75 -0.22685 0.00000 0.00030 -0.00023 0.00007 -0.22677 D76 2.91152 0.00000 0.00031 -0.00025 0.00006 2.91158 D77 3.13093 -0.00000 0.00001 -0.00003 -0.00002 3.13092 D78 -0.02335 0.00000 0.00002 -0.00002 -0.00000 -0.02335 D79 -0.00748 -0.00000 0.00001 -0.00001 -0.00001 -0.00749 D80 3.12142 0.00000 0.00002 -0.00001 0.00001 3.12143 D81 -3.13254 0.00000 -0.00001 0.00003 0.00002 -3.13252 D82 0.00205 0.00000 -0.00001 0.00002 0.00002 0.00207 D83 0.00591 0.00000 -0.00001 0.00001 0.00001 0.00592 D84 3.14050 -0.00000 -0.00000 0.00001 0.00000 3.14051 D85 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D86 3.13883 0.00000 0.00001 0.00000 0.00001 3.13883 D87 -3.12491 -0.00000 -0.00001 -0.00000 -0.00001 -3.12492 D88 0.00972 -0.00000 -0.00000 -0.00000 -0.00001 0.00971 D89 3.14055 -0.00000 0.00001 0.00000 0.00001 3.14056 D90 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00079 D91 0.00591 -0.00000 -0.00000 0.00000 0.00000 0.00591 D92 -3.13386 -0.00000 -0.00001 0.00000 -0.00000 -3.13387 D93 3.14109 0.00000 -0.00001 -0.00000 -0.00001 3.14108 D94 0.00155 0.00000 -0.00001 0.00000 -0.00001 0.00155 D95 -0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D96 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D97 -0.00109 -0.00000 0.00000 -0.00001 -0.00000 -0.00109 D98 -3.13567 0.00000 0.00000 -0.00000 0.00000 -3.13567 D99 3.13845 -0.00000 0.00001 -0.00001 -0.00000 3.13844 D100 0.00386 -0.00000 0.00000 -0.00001 -0.00000 0.00386 D101 -3.13308 0.00000 -0.00001 -0.00000 -0.00002 -3.13310 D102 0.00993 0.00000 -0.00003 0.00001 -0.00002 0.00991 D103 -0.00098 0.00000 -0.00000 0.00002 0.00002 -0.00097 D104 -3.14115 0.00000 -0.00002 0.00003 0.00001 -3.14114 D105 -0.00695 -0.00000 0.00001 0.00000 0.00001 -0.00694 D106 3.13415 0.00000 0.00001 0.00001 0.00002 3.13417 D107 -3.13876 -0.00000 -0.00000 -0.00002 -0.00003 -3.13878 D108 0.00234 -0.00000 -0.00000 -0.00001 -0.00002 0.00232 D109 3.14101 -0.00000 0.00001 -0.00001 -0.00001 3.14100 D110 -0.00072 -0.00000 0.00001 -0.00002 -0.00001 -0.00072 D111 -0.00202 -0.00000 0.00002 -0.00003 -0.00000 -0.00202 D112 3.13944 -0.00000 0.00003 -0.00003 -0.00000 3.13944 D113 -3.14058 0.00000 -0.00001 0.00000 -0.00000 -3.14059 D114 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D115 0.00115 0.00000 -0.00001 0.00000 -0.00000 0.00114 D116 -3.14077 0.00000 -0.00000 0.00000 -0.00000 -3.14077 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 -3.14088 -0.00000 0.00001 -0.00001 0.00000 -3.14088 D119 -3.14111 0.00000 -0.00000 0.00001 0.00000 -3.14111 D120 0.00103 -0.00000 0.00001 -0.00000 0.00000 0.00104 D121 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D122 -0.00196 0.00000 0.00000 0.00000 0.00001 -0.00195 D123 -0.00298 0.00000 -0.00000 0.00002 0.00002 -0.00296 D124 3.13910 0.00000 -0.00000 0.00001 0.00001 3.13911 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001682 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.301992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7496 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7247 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3677 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3606 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4168 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9758 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3491 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4561 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3028 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3845 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1567 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5755 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4734 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4286 -DE/DX = 0.0 ! ! R33 R(20,21) 1.405 -DE/DX = 0.0 ! ! R34 R(20,25) 1.404 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.404 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4024 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3842 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3455 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3675 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2106 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.2221 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5661 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8443 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.737 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7215 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7366 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8008 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4612 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4711 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2126 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3135 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8777 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4071 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2514 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4471 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3043 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3439 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7028 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.27 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9459 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8691 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3009 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.739 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3059 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8761 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.631 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6243 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4359 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8164 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8919 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.929 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7639 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4328 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6401 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1029 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4172 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3792 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1888 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6593 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3199 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0134 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8538 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7415 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3993 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2197 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2191 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.561 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9849 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3312 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6801 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8889 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1702 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9397 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0931 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1992 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7076 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9082 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9318 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1598 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9481 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4774 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5732 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3439 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.144 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5097 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9192 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7756 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3051 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.3092 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6768 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.014 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7691 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7384 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4925 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2056 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3052 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4893 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3178 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5822 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.964 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0472 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0628 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.59 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3565 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7392 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.1767 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.7209 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.1952 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2218 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8444 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2004 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.221 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7817 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3603 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.0119 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.6239 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.3601 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.4504 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.9138 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.1775 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1791 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7641 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0644 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6417 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0845 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3148 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2504 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.875 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5401 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7506 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.4425 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.1916 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1107 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.6905 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.5604 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1373 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.1996 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.5495 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.2472 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4103 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.6133 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.3114 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.1898 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.7866 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.9115 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.759 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.7825 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.5193 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9211 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6602 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3211 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0976 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0957 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4856 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.1773 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0711 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5265 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5473 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3465 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7489 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9836 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1225 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2799 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1492 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3453 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.2917 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2138 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5642 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9303 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5753 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7237 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4201 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.7283 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.8997 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.2853 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.9973 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.8176 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3893 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.3379 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4286 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8441 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4811 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1177 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3387 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9375 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2404 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8414 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.0441 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5569 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9404 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0448 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3384 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5572 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9713 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.089 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1332 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9844 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0622 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6606 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8199 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2214 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5125 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5692 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0564 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9747 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3981 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5736 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8375 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1342 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9666 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0411 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.1155 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8768 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9421 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0395 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0657 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9528 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.009 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9595 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9724 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0592 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8603 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.112 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1707 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936723 8.071303 6.759352 2 9 0 -1.995995 10.803920 2.728366 3 9 0 2.420296 9.280837 -0.060398 4 8 0 1.111863 8.452915 4.486846 5 7 0 1.110054 11.294309 5.057955 6 7 0 2.117204 11.108426 5.953431 7 7 0 2.633227 12.784323 4.527513 8 7 0 -0.481536 7.374900 6.519745 9 7 0 3.725820 4.039044 11.960377 10 6 0 3.003089 12.020485 5.592748 11 6 0 1.440107 12.299603 4.221038 12 6 0 -0.096012 10.479542 5.098651 13 6 0 -0.039047 9.219096 4.177420 14 6 0 -1.341951 8.362888 4.404276 15 6 0 -1.400607 7.129902 3.479451 16 6 0 -1.452432 7.922154 5.845087 17 6 0 -2.153579 7.342118 8.112021 18 6 0 -0.849823 7.041626 7.812032 19 6 0 2.956004 4.547642 11.262825 20 6 0 0.130256 6.406983 8.710764 21 6 0 -0.117743 6.283886 10.088218 22 6 0 0.801922 5.674912 10.927032 23 6 0 2.004223 5.175135 10.401808 24 6 0 2.266923 5.296780 9.029608 25 6 0 1.338094 5.906719 8.198854 26 6 0 0.085512 9.639162 2.708471 27 6 0 1.207071 9.267402 1.959865 28 6 0 1.315267 9.660080 0.636906 29 6 0 0.352264 10.418719 -0.005766 30 6 0 -0.770116 10.797383 0.725919 31 6 0 -0.877376 10.405785 2.049508 32 1 0 3.939207 12.142620 6.116317 33 1 0 0.795049 12.644190 3.428201 34 1 0 0.935105 7.987771 5.326196 35 1 0 -2.198987 9.000655 4.183686 36 1 0 -2.696830 7.168375 9.026785 37 1 0 -1.031404 6.676281 10.516461 38 1 0 0.598435 5.589435 11.986960 39 1 0 3.193128 4.912846 8.620711 40 1 0 1.543806 5.992709 7.140565 41 1 0 1.984694 8.673406 2.417510 42 1 0 0.474254 10.704651 -1.042295 43 1 0 -1.558466 11.390248 0.280068 44 1 0 -0.944713 11.107876 4.831738 45 1 0 -0.215555 10.163831 6.133422 46 1 0 -0.539604 6.480147 3.642311 47 1 0 -2.308155 6.557131 3.680003 48 1 0 -1.415578 7.432857 2.431399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959941 0.000000 3 F 8.756119 5.440644 0.000000 4 O 4.658429 4.275308 4.803632 0.000000 5 N 5.446001 3.913439 5.654056 2.898222 0.000000 6 N 5.951118 5.235663 6.292701 3.195829 1.360434 7 N 7.630073 5.346833 5.776563 4.591002 2.195807 8 N 2.563266 5.331634 7.439859 2.798877 4.475685 9 N 9.364787 12.795809 13.178764 9.064695 10.350098 10 C 7.227612 5.888595 6.308992 4.186564 2.096883 11 C 6.593800 4.033848 5.329579 3.869807 1.349067 12 C 4.077645 3.055063 5.863829 2.437311 1.456055 13 C 4.047262 2.905352 4.900131 1.416818 2.530274 14 C 2.859143 3.032340 5.910199 2.456853 3.877222 15 C 3.742144 3.796976 5.635278 3.012925 5.112473 16 C 1.749642 4.279485 7.191578 2.949938 4.307823 17 C 1.724743 6.402550 9.563859 5.003886 5.966442 18 C 2.554119 6.427459 8.813790 4.110573 5.432437 19 C 8.211071 11.683334 12.284360 8.035291 9.350158 20 C 3.998041 7.722894 9.509816 4.794880 6.179723 21 C 4.714112 8.838889 10.881993 6.131230 7.205232 22 C 6.090132 10.067432 11.676705 7.020638 8.131336 23 C 6.787357 10.323114 11.246673 6.821064 8.173163 24 C 6.319016 9.391842 9.925948 5.650843 7.285789 25 C 5.003164 8.063806 8.987273 4.507028 6.240463 26 C 5.291666 2.385315 3.639540 2.371328 3.051111 27 C 6.452655 3.634709 2.356600 2.656706 3.703502 28 C 7.621547 4.080077 1.360569 4.039884 4.717891 29 C 7.880014 3.624662 2.361042 4.962353 5.194437 30 C 6.966205 2.347895 3.618970 4.814867 4.748527 31 C 5.645649 1.367723 4.073310 3.702890 3.713503 32 H 8.016703 6.963975 6.974862 4.925746 3.137494 33 H 6.777461 3.415594 5.111155 4.334500 2.139510 34 H 4.129403 4.823977 5.735260 0.975761 3.322011 35 H 2.835843 2.326140 6.279214 3.369519 4.120067 36 H 2.452362 7.306055 10.640694 6.063599 6.875122 37 H 4.437588 8.866920 11.426631 6.641256 7.463733 38 H 6.781216 10.938167 12.731240 8.044553 8.989909 39 H 7.142519 9.815879 9.748757 5.826885 7.599704 40 H 4.953889 7.425998 7.964539 3.644367 5.712475 41 H 6.590484 4.525661 2.588194 2.256680 3.821791 42 H 8.912630 4.508865 2.603545 6.004020 6.161574 43 H 7.409191 2.555264 4.516203 5.784079 5.473428 44 H 4.111517 2.371024 6.212436 3.375985 2.075572 45 H 3.489300 3.895393 6.789020 2.720383 2.047401 46 H 4.241922 4.653105 5.505899 2.707839 5.282194 47 H 3.488582 4.363288 6.615695 3.992683 6.001980 48 H 4.631703 3.433532 4.933357 3.413699 5.309278 6 7 8 9 10 6 N 0.000000 7 N 2.260122 0.000000 8 N 4.584034 6.552296 0.000000 9 N 9.415265 11.529142 7.643968 0.000000 10 C 1.321642 1.361973 5.880765 10.235841 0.000000 11 C 2.208744 1.323789 5.764500 11.548103 2.098192 12 C 2.454479 3.617590 3.436123 10.157248 3.496150 13 C 3.372418 4.469279 3.013859 10.078769 4.370987 14 C 4.680129 5.946959 2.488301 10.073360 5.802573 15 C 5.858688 7.024438 3.185609 10.380740 6.912045 16 C 4.786060 6.486085 1.302800 8.904471 6.059015 17 C 6.089677 8.085778 2.309144 7.764501 7.404396 18 C 5.366238 7.476515 1.384454 6.867369 6.675268 19 C 8.481576 10.644788 6.504373 1.156662 9.380585 20 C 5.801242 8.027136 2.472188 5.393996 7.034672 21 C 6.735550 8.985820 3.749221 4.828796 7.928267 22 C 7.482630 9.739160 4.895038 3.506143 8.577064 23 C 7.416520 9.633417 5.107678 2.585292 8.425178 24 C 6.577272 8.744503 4.262865 3.507091 7.586973 25 C 5.718977 7.903009 2.878544 4.830993 6.851433 26 C 4.100765 4.437545 4.469254 11.411000 4.743628 27 C 4.490688 4.582081 5.217802 11.562442 4.899284 28 C 5.568325 5.160885 6.561886 12.869647 5.742876 29 C 6.253218 5.599062 7.248611 13.973894 6.398116 30 C 5.979987 5.475654 6.735361 13.860073 6.278461 31 C 4.970093 4.911444 5.415346 12.647139 5.497255 32 H 2.101377 2.154452 6.514359 9.993323 1.079518 33 H 3.237815 2.146398 6.241212 12.467396 3.154316 34 H 3.395478 5.150575 1.951164 8.209318 4.539867 35 H 5.119004 6.146922 3.324138 10.963478 6.177899 36 H 6.938619 8.954989 3.351929 7.723283 8.235573 37 H 7.097809 9.306192 4.094406 5.627707 8.311475 38 H 8.316814 10.561730 5.851894 3.490695 9.382256 39 H 6.830608 8.889764 4.896828 3.492945 7.728080 40 H 5.282862 7.358049 2.529403 5.639909 6.392130 41 H 4.295302 4.666084 4.959511 10.750588 4.724638 42 H 7.197395 6.325264 8.317765 14.969050 7.221511 43 H 6.765872 6.128175 7.497758 14.778143 7.030616 44 H 3.260909 3.962914 4.122985 11.072477 4.122759 45 H 2.523177 4.190643 2.828095 9.327425 3.754886 46 H 5.815571 7.112880 3.013898 9.661420 6.859317 47 H 6.742890 7.994589 3.474107 10.550554 7.855963 48 H 6.196375 7.030271 4.194088 11.346954 7.110913 11 12 13 14 15 11 C 0.000000 12 C 2.538205 0.000000 13 C 3.417502 1.562254 0.000000 14 C 4.824018 2.552400 1.575473 0.000000 15 C 5.945201 3.942571 2.589544 1.542400 0.000000 16 C 5.492393 2.989528 2.541817 1.510758 2.495312 17 C 7.254721 4.812215 4.845140 3.930405 4.698160 18 C 6.766487 4.444090 4.313832 3.687916 4.368342 19 C 10.581947 9.082911 8.999766 8.948084 9.285959 20 C 7.523053 5.448330 5.337402 4.953665 5.498435 21 C 8.546318 6.519186 6.599939 6.174798 6.785078 22 C 9.447972 7.606627 7.669794 7.373449 7.901556 23 C 9.448714 7.789172 7.698804 7.571594 7.958203 24 C 8.534958 6.920759 6.651751 6.619568 6.900387 25 C 7.530100 5.707769 5.388905 5.254924 5.591907 26 C 3.346750 2.540109 1.532899 2.557789 3.016512 27 C 3.789650 3.608224 2.544148 3.645655 3.698382 28 C 4.452939 4.750831 3.816264 4.789216 4.675236 29 C 4.752578 5.124425 4.369355 5.152212 5.102511 30 C 4.399727 4.435789 3.865010 4.447929 4.629241 31 C 3.697677 3.148531 2.576632 3.151856 3.612467 32 H 3.140419 4.481569 5.304038 6.716256 7.784216 33 H 1.078624 2.875776 3.603930 4.883547 5.935563 34 H 4.479765 2.706271 1.945461 2.485082 3.098702 35 H 4.911971 2.728878 2.170967 1.090834 2.152458 36 H 8.157141 5.758326 5.897933 4.962876 5.696892 37 H 8.795594 6.685239 6.901748 6.348219 7.061274 38 H 10.297783 8.476096 8.635378 8.303868 8.873946 39 H 8.774645 7.362843 6.980944 7.088586 7.242257 40 H 6.950633 5.195198 4.657814 4.629538 4.833894 41 H 4.086391 3.844474 2.736894 3.887188 3.869159 42 H 5.583853 6.171474 5.451217 6.200612 6.061363 43 H 5.034839 5.117314 4.712949 5.120633 5.330246 44 H 2.735057 1.089192 2.194505 2.806328 4.226204 45 H 3.310582 1.088446 2.179363 2.738997 4.201504 46 H 6.174159 4.279353 2.835267 2.183819 1.090886 47 H 6.878821 4.721382 3.533035 2.172298 1.091756 48 H 5.919709 4.258847 2.852030 2.182344 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442752 0.000000 18 C 2.237709 1.371157 0.000000 19 C 7.757159 6.621518 5.710713 0.000000 20 C 3.607318 2.539463 1.473446 4.237336 0.000000 21 C 4.740198 3.028174 2.508213 3.720506 1.405004 22 C 5.996529 4.408951 3.781453 2.454295 2.428766 23 C 6.344941 5.217879 4.282091 1.428631 2.808706 24 C 5.555840 4.956431 3.773735 2.454241 2.428900 25 C 4.170040 3.776201 2.494920 3.721913 1.403991 26 C 3.892525 6.283971 5.802446 10.360515 6.817368 27 C 4.896693 7.269780 6.590353 10.577332 7.410544 28 C 6.148634 8.560560 7.938914 11.905427 8.784878 29 C 6.612281 9.035662 8.600450 12.970357 9.597980 30 C 5.910870 8.270872 8.020291 12.805062 9.156639 31 C 4.572257 6.911499 6.672707 11.571424 7.834416 32 H 6.852421 8.009351 7.199333 9.226967 7.357771 33 H 5.761088 7.664498 7.301527 11.471928 8.200620 34 H 2.444153 4.209235 3.203208 7.152768 3.821253 35 H 2.116782 4.264343 4.338541 9.824331 5.713751 36 H 3.498558 1.078008 2.214300 6.619868 2.944826 37 H 4.852957 2.735680 2.735029 4.581221 2.163912 38 H 6.882604 5.065632 4.651487 2.677282 3.408964 39 H 6.192031 5.894693 4.640163 2.677755 3.409068 40 H 3.791894 4.054046 2.698250 4.590811 2.152968 41 H 4.911874 7.164153 6.308571 9.808413 6.941229 42 H 7.674011 10.100180 9.673161 13.981553 10.663510 43 H 6.558076 8.836346 8.726006 13.704841 9.937875 44 H 3.381343 5.138340 5.042375 9.980538 6.188763 45 H 2.576454 3.953840 3.601138 8.240822 4.569046 46 H 2.786550 4.829722 4.218775 8.603841 5.113050 47 H 2.698729 4.503652 4.408529 9.447148 5.592579 48 H 3.448773 5.729079 5.424422 10.267876 6.547706 21 22 23 24 25 21 C 0.000000 22 C 1.385728 0.000000 23 C 2.414624 1.403982 0.000000 24 C 2.789563 2.426814 1.402406 0.000000 25 C 2.414832 2.790012 2.414942 1.387407 0.000000 26 C 8.109245 9.152773 9.099254 7.973180 6.756064 27 C 8.759373 9.668516 9.415333 8.177431 7.087760 28 C 10.138023 11.046799 10.767669 9.506917 8.442233 29 C 10.918163 11.926105 11.770376 10.561163 9.415190 30 C 10.413927 11.522748 11.529504 10.413044 9.176487 31 C 9.065757 10.198609 10.267630 9.203822 7.935009 32 H 8.158407 8.649670 8.405679 7.625570 7.070305 33 H 9.254322 10.237350 10.289804 9.355565 8.273303 34 H 5.166098 6.061058 5.900489 4.767644 3.570063 35 H 6.824655 8.095600 8.424169 7.559497 6.181017 36 H 2.925859 4.252369 5.288061 5.304877 4.307883 37 H 1.082655 2.128942 3.388454 3.872043 3.402653 38 H 2.144853 1.082664 2.158841 3.408142 3.872662 39 H 3.872363 3.408479 2.157452 1.082802 2.146368 40 H 3.396202 3.871526 3.393540 2.139088 1.081521 41 H 8.304807 9.099554 8.717069 7.429744 6.441785 42 H 11.990911 12.987318 12.801712 11.571601 10.448215 43 H 11.151252 12.312365 12.400404 11.327771 10.058148 44 H 7.182293 8.349876 8.655594 7.855288 6.603084 45 H 5.541114 6.645626 6.930629 6.183751 4.980245 46 H 6.462677 7.450855 7.339271 6.188692 4.961517 47 H 6.777742 7.935383 8.104885 7.151090 5.842789 48 H 7.850566 8.954521 8.962130 7.852388 6.570795 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.409173 1.384241 0.000000 29 C 2.836538 2.433091 1.384173 0.000000 30 C 2.450324 2.787962 2.377016 1.392296 0.000000 31 C 1.396101 2.376735 2.712785 2.395065 1.384464 32 H 5.721161 5.745218 6.562927 7.301911 7.283116 33 H 3.170433 3.705194 4.119086 4.115934 3.628052 34 H 3.209576 3.611593 4.993053 5.888890 5.653693 35 H 2.793365 4.076489 5.036315 5.106006 4.150428 36 H 7.332619 8.341925 9.627854 10.072174 9.262089 37 H 8.425608 9.216290 10.583739 11.253340 10.625745 38 H 10.136752 10.697687 12.079227 12.930896 12.482255 39 H 8.182293 8.202039 9.476483 10.620794 10.614274 40 H 5.921714 6.138131 7.469901 8.489958 8.341871 41 H 2.150403 1.080263 2.142944 3.403412 3.868040 42 H 3.918499 3.408177 2.148987 1.082141 2.164171 43 H 3.415569 3.869934 3.373301 2.162513 1.082483 44 H 2.779703 4.033010 4.979984 5.055545 4.121242 45 H 3.477960 4.499558 5.727903 6.170658 5.472660 46 H 3.352939 3.694629 4.752365 5.442081 5.215075 47 H 4.021496 4.760384 5.658438 5.964444 5.391838 48 H 2.682876 3.235149 3.954521 4.240332 3.826920 31 32 33 34 35 31 C 0.000000 32 H 6.538731 0.000000 33 H 3.115807 4.166926 0.000000 34 H 4.457416 5.187648 5.030331 0.000000 35 H 2.876762 7.161315 4.776018 3.486230 0.000000 36 H 7.904026 8.789251 8.574491 5.249449 5.201990 37 H 9.253228 8.599367 9.444326 5.703159 6.846167 38 H 11.141284 9.411134 11.093267 7.087394 8.963988 39 H 9.482726 7.687539 9.616996 5.040602 8.091495 40 H 7.159345 6.678954 7.654050 2.764548 5.639094 41 H 3.365711 5.434771 4.266600 3.167363 4.552984 42 H 3.387546 8.082041 4.883652 6.939127 6.112339 43 H 2.136345 8.053091 4.125790 6.577093 4.621543 44 H 2.870239 5.154951 2.712370 3.676038 2.536445 45 H 4.144261 4.601951 3.806799 2.590534 3.014706 46 H 4.249911 7.631779 6.310512 2.698733 3.065877 47 H 4.417894 8.727133 6.837073 3.908378 2.497284 48 H 3.045292 8.027092 5.747910 3.770078 2.478352 36 37 38 39 40 36 H 0.000000 37 H 2.287998 0.000000 38 H 4.702601 2.449485 0.000000 39 H 6.320120 4.954821 4.303701 0.000000 40 H 4.787798 4.300657 4.954180 2.465197 0.000000 41 H 8.237979 8.870083 10.149235 7.354035 5.448649 42 H 11.133166 12.332867 13.997941 11.589260 9.502922 43 H 9.778811 11.281978 13.242091 11.580186 9.264121 44 H 6.015646 7.208510 9.166880 8.358017 6.139083 45 H 4.847786 5.660357 7.473392 6.736362 4.637666 46 H 5.841219 6.894510 8.468864 6.416711 4.100728 47 H 5.395624 6.955677 8.853825 7.574852 5.208806 48 H 6.723888 8.129466 9.937968 8.117771 5.745279 41 42 43 44 45 41 H 0.000000 42 H 4.286914 0.000000 43 H 4.950139 2.520048 0.000000 44 H 4.509609 6.056428 4.601536 0.000000 45 H 4.568421 7.229055 6.129377 1.765580 0.000000 46 H 3.561264 6.389043 6.037537 4.795281 4.458718 47 H 4.949855 6.873414 5.956561 4.888225 4.838028 48 H 3.619531 5.132509 4.506616 4.414647 4.754287 46 47 48 46 H 0.000000 47 H 1.770627 0.000000 48 H 1.772370 1.767089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258279 0.0706034 0.0648412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90635 -24.71046 -24.70213 -19.13477 -14.41328 Alpha occ. eigenvalues -- -14.34952 -14.34215 -14.32835 -14.31833 -10.27979 Alpha occ. eigenvalues -- -10.27534 -10.27449 -10.26557 -10.24869 -10.23814 Alpha occ. eigenvalues -- -10.23432 -10.23093 -10.22875 -10.22791 -10.22442 Alpha occ. eigenvalues -- -10.21946 -10.21768 -10.21719 -10.20865 -10.20802 Alpha occ. eigenvalues -- -10.20527 -10.20355 -10.20177 -10.20026 -10.19885 Alpha occ. eigenvalues -- -10.17605 -7.99251 -5.95514 -5.95144 -5.94888 Alpha occ. eigenvalues -- -1.24709 -1.23930 -1.09356 -1.05088 -0.99585 Alpha occ. eigenvalues -- -0.93039 -0.91926 -0.89507 -0.89295 -0.85907 Alpha occ. eigenvalues -- -0.83860 -0.82562 -0.81415 -0.79200 -0.77905 Alpha occ. eigenvalues -- -0.77327 -0.75583 -0.74483 -0.68928 -0.67491 Alpha occ. eigenvalues -- -0.65923 -0.64969 -0.64171 -0.63962 -0.62174 Alpha occ. eigenvalues -- -0.60949 -0.60590 -0.57632 -0.57459 -0.56066 Alpha occ. eigenvalues -- -0.55329 -0.55088 -0.53639 -0.53121 -0.51231 Alpha occ. eigenvalues -- -0.50438 -0.49588 -0.49456 -0.48604 -0.48169 Alpha occ. eigenvalues -- -0.47612 -0.47337 -0.46440 -0.45760 -0.45690 Alpha occ. eigenvalues -- -0.44992 -0.44787 -0.44548 -0.44209 -0.43804 Alpha occ. eigenvalues -- -0.43164 -0.42108 -0.41732 -0.41619 -0.40445 Alpha occ. eigenvalues -- -0.39874 -0.39268 -0.39180 -0.38528 -0.38172 Alpha occ. eigenvalues -- -0.37720 -0.37545 -0.36752 -0.36739 -0.35611 Alpha occ. eigenvalues -- -0.35187 -0.34682 -0.31603 -0.31374 -0.30437 Alpha occ. eigenvalues -- -0.30204 -0.29992 -0.29654 -0.28523 -0.28248 Alpha occ. eigenvalues -- -0.27659 -0.26292 -0.24643 Alpha virt. eigenvalues -- -0.08211 -0.05362 -0.04383 -0.03468 -0.02596 Alpha virt. eigenvalues -- -0.01836 -0.01468 -0.00959 -0.00110 0.00281 Alpha virt. eigenvalues -- 0.00640 0.00762 0.00970 0.01230 0.01343 Alpha virt. eigenvalues -- 0.01998 0.02242 0.02328 0.02544 0.02710 Alpha virt. eigenvalues -- 0.02994 0.03380 0.04004 0.04224 0.04444 Alpha virt. eigenvalues -- 0.05091 0.05164 0.05348 0.05572 0.06038 Alpha virt. eigenvalues -- 0.06156 0.06422 0.07025 0.07214 0.07324 Alpha virt. eigenvalues -- 0.07679 0.07910 0.08122 0.08316 0.08751 Alpha virt. eigenvalues -- 0.08977 0.09128 0.09725 0.09811 0.10009 Alpha virt. eigenvalues -- 0.10223 0.10366 0.10552 0.10664 0.10938 Alpha virt. eigenvalues -- 0.11200 0.11529 0.11728 0.11986 0.12145 Alpha virt. eigenvalues -- 0.12432 0.12567 0.12654 0.12760 0.12944 Alpha virt. eigenvalues -- 0.12977 0.13184 0.13348 0.13465 0.13669 Alpha virt. eigenvalues -- 0.13915 0.14098 0.14279 0.14447 0.14763 Alpha virt. eigenvalues -- 0.14888 0.15057 0.15359 0.15510 0.15772 Alpha virt. eigenvalues -- 0.15877 0.16167 0.16248 0.16470 0.16692 Alpha virt. eigenvalues -- 0.17004 0.17212 0.17344 0.17633 0.17941 Alpha virt. eigenvalues -- 0.18277 0.18474 0.18577 0.18664 0.18816 Alpha virt. eigenvalues -- 0.19041 0.19350 0.19689 0.19779 0.20183 Alpha virt. eigenvalues -- 0.20435 0.20466 0.20758 0.20934 0.21081 Alpha virt. eigenvalues -- 0.21736 0.21982 0.22104 0.22328 0.22517 Alpha virt. eigenvalues -- 0.22919 0.23156 0.23298 0.23423 0.23640 Alpha virt. eigenvalues -- 0.24241 0.24347 0.24475 0.24621 0.24819 Alpha virt. eigenvalues -- 0.24966 0.25227 0.25449 0.25667 0.25755 Alpha virt. eigenvalues -- 0.26202 0.26243 0.26296 0.26679 0.26882 Alpha virt. eigenvalues -- 0.27014 0.27043 0.27388 0.27565 0.27848 Alpha virt. eigenvalues -- 0.27968 0.28163 0.28316 0.28826 0.29170 Alpha virt. eigenvalues -- 0.29269 0.29410 0.29669 0.30040 0.30234 Alpha virt. eigenvalues -- 0.30725 0.30847 0.30934 0.31264 0.31336 Alpha virt. eigenvalues -- 0.31591 0.31852 0.32238 0.32428 0.32778 Alpha virt. eigenvalues -- 0.33136 0.33213 0.33629 0.33653 0.34350 Alpha virt. eigenvalues -- 0.34533 0.34905 0.35135 0.35345 0.35645 Alpha virt. eigenvalues -- 0.36121 0.36394 0.36590 0.36662 0.37119 Alpha virt. eigenvalues -- 0.37758 0.38025 0.38300 0.38715 0.39152 Alpha virt. eigenvalues -- 0.39378 0.40004 0.40301 0.40933 0.41206 Alpha virt. eigenvalues -- 0.41329 0.41775 0.42437 0.42708 0.42923 Alpha virt. eigenvalues -- 0.43407 0.44181 0.44556 0.44756 0.45324 Alpha virt. eigenvalues -- 0.45543 0.45961 0.46132 0.47002 0.47652 Alpha virt. eigenvalues -- 0.47997 0.49004 0.49050 0.50108 0.50410 Alpha virt. eigenvalues -- 0.51099 0.52034 0.52412 0.53218 0.53757 Alpha virt. eigenvalues -- 0.54032 0.54490 0.54789 0.55064 0.55709 Alpha virt. eigenvalues -- 0.56929 0.57085 0.57298 0.57728 0.58221 Alpha virt. eigenvalues -- 0.58525 0.58738 0.59091 0.59492 0.60082 Alpha virt. eigenvalues -- 0.60201 0.60636 0.61231 0.61542 0.61977 Alpha virt. eigenvalues -- 0.62484 0.62994 0.63139 0.63395 0.63861 Alpha virt. eigenvalues -- 0.64398 0.64561 0.65149 0.65636 0.65871 Alpha virt. eigenvalues -- 0.65974 0.66595 0.66878 0.67288 0.68121 Alpha virt. eigenvalues -- 0.68781 0.68899 0.69279 0.69962 0.70219 Alpha virt. eigenvalues -- 0.70646 0.71167 0.71736 0.72227 0.72452 Alpha virt. eigenvalues -- 0.72688 0.73341 0.74028 0.74462 0.74813 Alpha virt. eigenvalues -- 0.75409 0.76137 0.76289 0.76910 0.77047 Alpha virt. eigenvalues -- 0.77191 0.77896 0.78026 0.78491 0.79173 Alpha virt. eigenvalues -- 0.79703 0.80567 0.80768 0.81202 0.81648 Alpha virt. eigenvalues -- 0.81996 0.82805 0.83324 0.83674 0.84844 Alpha virt. eigenvalues -- 0.84986 0.85368 0.86140 0.86647 0.87400 Alpha virt. eigenvalues -- 0.87995 0.88388 0.88478 0.88654 0.89048 Alpha virt. eigenvalues -- 0.89481 0.89682 0.90399 0.90723 0.91243 Alpha virt. eigenvalues -- 0.91684 0.91998 0.92702 0.93620 0.94113 Alpha virt. eigenvalues -- 0.94297 0.95228 0.95480 0.95671 0.96027 Alpha virt. eigenvalues -- 0.96309 0.97435 0.97597 0.97763 0.98383 Alpha virt. eigenvalues -- 0.99514 0.99691 0.99742 1.00102 1.00506 Alpha virt. eigenvalues -- 1.01224 1.02046 1.02579 1.02938 1.03703 Alpha virt. eigenvalues -- 1.04160 1.04200 1.05077 1.05444 1.05815 Alpha virt. eigenvalues -- 1.06182 1.06706 1.07162 1.07407 1.08067 Alpha virt. eigenvalues -- 1.08961 1.09466 1.11017 1.11563 1.12643 Alpha virt. eigenvalues -- 1.12872 1.13505 1.13825 1.14847 1.15754 Alpha virt. eigenvalues -- 1.17256 1.17872 1.18505 1.19284 1.22016 Alpha virt. eigenvalues -- 1.23098 1.24257 1.25160 1.26576 1.27384 Alpha virt. eigenvalues -- 1.27585 1.28068 1.28727 1.29369 1.30081 Alpha virt. eigenvalues -- 1.30879 1.31552 1.32532 1.33502 1.34271 Alpha virt. eigenvalues -- 1.34415 1.36038 1.36294 1.38871 1.40276 Alpha virt. eigenvalues -- 1.41110 1.42076 1.43012 1.43821 1.44124 Alpha virt. eigenvalues -- 1.45111 1.45432 1.46375 1.47089 1.48091 Alpha virt. eigenvalues -- 1.48545 1.49451 1.50366 1.50754 1.51095 Alpha virt. eigenvalues -- 1.51170 1.51583 1.51838 1.53384 1.53608 Alpha virt. eigenvalues -- 1.54337 1.54956 1.55366 1.55690 1.56937 Alpha virt. eigenvalues -- 1.57259 1.57515 1.57873 1.59243 1.59932 Alpha virt. eigenvalues -- 1.60491 1.61301 1.61557 1.62185 1.62578 Alpha virt. eigenvalues -- 1.62941 1.63593 1.64524 1.65831 1.66612 Alpha virt. eigenvalues -- 1.67206 1.67540 1.68379 1.68662 1.69077 Alpha virt. eigenvalues -- 1.69566 1.69879 1.70278 1.71409 1.71866 Alpha virt. eigenvalues -- 1.72611 1.73129 1.73768 1.74236 1.74633 Alpha virt. eigenvalues -- 1.75636 1.75974 1.76268 1.76968 1.77252 Alpha virt. eigenvalues -- 1.78376 1.79258 1.79668 1.80853 1.81301 Alpha virt. eigenvalues -- 1.82118 1.83340 1.84803 1.86424 1.87376 Alpha virt. eigenvalues -- 1.88422 1.88610 1.90360 1.90832 1.91058 Alpha virt. eigenvalues -- 1.91453 1.91793 1.92599 1.92962 1.94525 Alpha virt. eigenvalues -- 1.94669 1.95491 1.96053 1.96468 1.96623 Alpha virt. eigenvalues -- 1.97755 1.98055 1.98393 1.99544 2.00364 Alpha virt. eigenvalues -- 2.01438 2.02299 2.04729 2.04985 2.05502 Alpha virt. eigenvalues -- 2.05678 2.07445 2.07765 2.08073 2.08794 Alpha virt. eigenvalues -- 2.09176 2.09444 2.09548 2.10567 2.11780 Alpha virt. eigenvalues -- 2.12602 2.13238 2.14011 2.14366 2.15416 Alpha virt. eigenvalues -- 2.17629 2.18118 2.20332 2.20462 2.21815 Alpha virt. eigenvalues -- 2.22329 2.25049 2.26280 2.26890 2.27657 Alpha virt. eigenvalues -- 2.28655 2.29748 2.30901 2.31491 2.33258 Alpha virt. eigenvalues -- 2.33951 2.34822 2.35417 2.36386 2.37979 Alpha virt. eigenvalues -- 2.39753 2.40869 2.41492 2.42984 2.44310 Alpha virt. eigenvalues -- 2.44903 2.45506 2.45739 2.46253 2.47095 Alpha virt. eigenvalues -- 2.50579 2.52909 2.53846 2.55910 2.56913 Alpha virt. eigenvalues -- 2.59013 2.60190 2.61039 2.61202 2.61409 Alpha virt. eigenvalues -- 2.62236 2.63227 2.63346 2.63655 2.64480 Alpha virt. eigenvalues -- 2.65486 2.66180 2.67586 2.67593 2.68723 Alpha virt. eigenvalues -- 2.69488 2.70153 2.70909 2.71288 2.72264 Alpha virt. eigenvalues -- 2.73389 2.73925 2.74889 2.75535 2.75967 Alpha virt. eigenvalues -- 2.76657 2.76942 2.77173 2.78037 2.78577 Alpha virt. eigenvalues -- 2.80311 2.80495 2.80846 2.81780 2.81926 Alpha virt. eigenvalues -- 2.82724 2.82817 2.84200 2.84863 2.85188 Alpha virt. eigenvalues -- 2.86566 2.88126 2.89029 2.90199 2.90476 Alpha virt. eigenvalues -- 2.90776 2.92114 2.92653 2.92943 2.94120 Alpha virt. eigenvalues -- 2.95050 2.96031 2.96801 2.97370 2.98734 Alpha virt. eigenvalues -- 3.00217 3.00991 3.01598 3.02374 3.05242 Alpha virt. eigenvalues -- 3.06259 3.06601 3.07631 3.08039 3.09258 Alpha virt. eigenvalues -- 3.10568 3.13139 3.13656 3.13682 3.16790 Alpha virt. eigenvalues -- 3.17788 3.19056 3.19606 3.19883 3.20696 Alpha virt. eigenvalues -- 3.23076 3.23947 3.25765 3.26921 3.30243 Alpha virt. eigenvalues -- 3.34563 3.36333 3.37514 3.40732 3.42336 Alpha virt. eigenvalues -- 3.43348 3.47155 3.49675 3.52221 3.53695 Alpha virt. eigenvalues -- 3.54213 3.55114 3.57075 3.58051 3.61156 Alpha virt. eigenvalues -- 3.65913 3.67879 3.68801 3.69898 3.74315 Alpha virt. eigenvalues -- 3.77877 3.78978 3.79991 3.80687 3.82076 Alpha virt. eigenvalues -- 3.82844 3.84323 3.85649 3.87925 3.90888 Alpha virt. eigenvalues -- 3.91825 3.94602 3.95096 3.96861 3.97340 Alpha virt. eigenvalues -- 3.97782 3.98787 4.00554 4.01190 4.03314 Alpha virt. eigenvalues -- 4.04909 4.05986 4.07497 4.08883 4.12351 Alpha virt. eigenvalues -- 4.12645 4.15151 4.16926 4.19359 4.20191 Alpha virt. eigenvalues -- 4.22963 4.25232 4.35958 4.46943 4.47959 Alpha virt. eigenvalues -- 4.59870 4.61120 4.64833 4.80669 4.82281 Alpha virt. eigenvalues -- 4.84289 4.85909 4.88192 5.07290 5.09508 Alpha virt. eigenvalues -- 5.21372 5.43766 5.52591 5.73003 6.34064 Alpha virt. eigenvalues -- 6.38794 6.44769 6.51936 6.70613 6.80429 Alpha virt. eigenvalues -- 8.04216 17.30289 17.49021 17.53814 23.55790 Alpha virt. eigenvalues -- 23.58822 23.75330 23.76435 23.85015 23.85660 Alpha virt. eigenvalues -- 23.88126 23.90236 23.92252 23.93494 23.93713 Alpha virt. eigenvalues -- 23.94677 23.99467 24.00695 24.01095 24.04849 Alpha virt. eigenvalues -- 24.08033 24.08362 24.09280 24.15817 24.16999 Alpha virt. eigenvalues -- 24.45110 35.48445 35.53854 35.64293 35.68302 Alpha virt. eigenvalues -- 35.88179 50.01688 66.80047 66.83327 189.22473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.186968 0.000522 0.000006 -0.033614 -0.023674 0.010267 2 F 0.000522 8.995375 0.000135 -0.001232 -0.004228 0.000231 3 F 0.000006 0.000135 9.151245 0.000539 0.000463 0.000078 4 O -0.033614 -0.001232 0.000539 7.885378 -0.000318 0.013041 5 N -0.023674 -0.004228 0.000463 -0.000318 7.310017 0.098341 6 N 0.010267 0.000231 0.000078 0.013041 0.098341 7.025797 7 N -0.001061 -0.000285 0.000335 -0.002935 0.041802 -0.029781 8 N -0.078743 -0.000348 -0.000024 0.070500 -0.001408 -0.011876 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004439 -0.002225 0.000508 -0.001454 -0.084442 0.210848 11 C 0.014006 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-0.977072 0.000829 -0.025630 -0.127296 0.029518 -0.000688 28 C -6.143033 0.001205 -0.008564 -0.141065 0.011930 -0.000092 29 C 4.834008 -0.000740 0.010221 0.065979 0.018816 0.000019 30 C -12.389945 0.000175 0.019124 -0.066716 0.126671 0.000035 31 C 29.397014 -0.004896 -0.012332 0.300479 0.077565 0.000566 32 H -0.004896 0.474096 0.000363 -0.002412 -0.000379 0.000002 33 H -0.012332 0.000363 0.490429 0.003423 0.007473 -0.000067 34 H 0.300479 -0.002412 0.003423 0.861844 0.057001 -0.001488 35 H 0.077565 -0.000379 0.007473 0.057001 0.738597 -0.000800 36 H 0.000566 0.000002 -0.000067 -0.001488 -0.000800 0.447035 37 H 0.000145 -0.000007 0.000008 0.000983 -0.000086 -0.015671 38 H -0.000010 0.000002 0.000000 -0.000175 0.000023 0.002761 39 H -0.000038 -0.000029 0.000002 0.002557 0.000159 -0.000436 40 H -0.010476 0.000296 -0.000053 -0.084139 -0.007026 0.001892 41 H 0.035045 0.000447 -0.003031 -0.051258 -0.009356 0.000033 42 H 0.119247 -0.000014 -0.000447 0.000833 -0.000736 0.000000 43 H -0.489831 0.000007 0.000461 -0.001094 -0.001523 -0.000001 44 H 0.271596 -0.000116 -0.020207 0.004264 -0.036463 0.000616 45 H -0.115406 -0.000657 0.003931 -0.001709 0.031961 0.001560 46 H -0.023151 -0.000074 0.000294 0.025894 0.018054 0.000199 47 H -0.029349 0.000022 -0.000363 -0.014516 -0.045063 0.000019 48 H 0.059848 0.000014 -0.001343 -0.008141 -0.006254 0.000407 37 38 39 40 41 42 1 S 0.042768 -0.001657 -0.000040 0.001346 -0.000633 -0.000029 2 F -0.000002 0.000000 -0.000000 0.000054 0.000838 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027288 -0.023787 4 O -0.000132 0.000030 0.000086 0.004469 0.009444 -0.000117 5 N -0.000063 0.000016 0.000146 -0.000713 0.002850 0.000210 6 N 0.000051 0.000008 0.000174 -0.004077 -0.010877 0.000371 7 N -0.000010 -0.000000 0.000001 -0.000051 0.001341 -0.000185 8 N 0.001176 -0.000573 -0.001240 0.016580 -0.005255 -0.000002 9 N -0.000076 0.000340 0.001241 -0.000838 -0.000000 0.000000 10 C -0.000025 0.000002 -0.000028 0.001434 -0.004091 0.000008 11 C 0.000178 -0.000000 0.000046 -0.001355 -0.002540 0.000543 12 C 0.000582 -0.000146 0.000864 -0.013233 -0.000789 -0.001829 13 C 0.002624 -0.000029 -0.002466 0.084652 0.048911 0.009299 14 C 0.000336 0.000156 0.002879 -0.019432 -0.020372 -0.003202 15 C -0.001486 0.000096 -0.000701 0.030639 0.023197 0.001617 16 C -0.031022 0.001625 -0.001064 0.014119 0.009756 0.002274 17 C -0.092379 0.023695 -0.001552 0.089722 0.003977 0.000036 18 C 0.028162 -0.013713 -0.003231 -0.031560 -0.007298 0.000009 19 C 0.025551 -0.107122 -0.108933 0.053964 0.000080 -0.000000 20 C -0.028170 0.041945 0.070698 -0.124923 -0.003928 0.000014 21 C 0.392402 -0.017395 0.029961 -0.030603 -0.000518 0.000002 22 C 0.046693 0.290490 0.070742 -0.046318 -0.000311 0.000000 23 C -0.017341 0.000644 -0.007639 -0.112220 -0.000040 -0.000000 24 C -0.036778 0.059452 0.234157 0.152185 0.001692 -0.000008 25 C 0.022263 0.020787 0.005466 0.361810 0.001394 -0.000036 26 C 0.000338 -0.000048 -0.000797 -0.012488 -0.012532 0.096580 27 C 0.000117 0.000001 0.000165 0.004049 0.577666 -0.118818 28 C -0.000014 0.000001 0.000000 0.005849 -0.216757 -0.234955 29 C 0.000000 -0.000000 -0.000009 -0.000674 -0.233172 0.612958 30 C 0.000006 0.000000 0.000015 0.000711 0.148624 -0.164329 31 C 0.000145 -0.000010 -0.000038 -0.010476 0.035045 0.119247 32 H -0.000007 0.000002 -0.000029 0.000296 0.000447 -0.000014 33 H 0.000008 0.000000 0.000002 -0.000053 -0.003031 -0.000447 34 H 0.000983 -0.000175 0.002557 -0.084139 -0.051258 0.000833 35 H -0.000086 0.000023 0.000159 -0.007026 -0.009356 -0.000736 36 H -0.015671 0.002761 -0.000436 0.001892 0.000033 0.000000 37 H 0.563124 -0.030881 0.004010 -0.008342 0.000013 -0.000000 38 H -0.030881 0.500131 -0.004397 0.004801 -0.000003 0.000000 39 H 0.004010 -0.004397 0.501637 -0.034033 -0.000096 0.000000 40 H -0.008342 0.004801 -0.034033 0.600303 0.003386 -0.000007 41 H 0.000013 -0.000003 -0.000096 0.003386 0.512978 -0.006626 42 H -0.000000 0.000000 0.000000 -0.000007 -0.006626 0.488192 43 H -0.000000 0.000000 -0.000000 0.000014 0.003907 -0.020412 44 H 0.000032 -0.000016 -0.000010 -0.000383 0.002605 0.000187 45 H -0.001519 0.000099 0.000023 -0.003500 -0.002369 -0.000215 46 H 0.000132 -0.000038 0.000418 -0.008518 -0.006890 -0.000060 47 H -0.000221 0.000025 -0.000118 0.004184 0.001688 0.000178 48 H -0.000042 0.000002 -0.000011 0.000623 0.003200 -0.000631 43 44 45 46 47 48 1 S 0.000184 -0.023409 -0.095572 0.011810 -0.028419 -0.016122 2 F -0.015783 -0.017596 -0.001664 -0.002020 0.002400 -0.002898 3 F 0.001656 -0.000001 -0.000106 -0.000030 -0.000111 -0.000463 4 O -0.000259 0.009820 -0.003890 0.006131 0.001712 0.000437 5 N -0.001740 -0.080917 0.037361 -0.003728 0.000792 0.001734 6 N -0.000729 0.003939 -0.005883 0.001812 -0.000358 -0.000923 7 N -0.000051 0.002574 0.007010 0.000003 0.000038 0.000222 8 N -0.000103 -0.001209 0.005622 0.018319 -0.010361 0.016931 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022140 -0.009208 -0.000603 0.000259 -0.000030 11 C 0.003275 -0.026075 0.029842 0.001062 -0.001024 -0.005202 12 C -0.005841 0.405356 0.456090 0.003694 -0.016889 -0.023976 13 C 0.019004 -0.046757 -0.186241 -0.115692 0.030455 -0.076048 14 C -0.006302 -0.186834 0.163060 0.072994 -0.077580 -0.132140 15 C 0.003680 0.033307 -0.047831 0.387255 0.505149 0.465948 16 C -0.012497 0.096907 -0.021959 -0.043348 0.039980 -0.012475 17 C 0.000067 0.037009 0.093092 -0.025546 0.046432 0.007528 18 C -0.000876 -0.109255 -0.051635 0.055589 -0.115980 0.019709 19 C 0.000000 0.000070 0.001481 -0.000490 0.000150 -0.000023 20 C -0.000039 -0.008248 0.016625 0.010107 -0.002898 0.000396 21 C -0.000022 -0.005391 0.018503 0.005857 -0.003401 0.001108 22 C -0.000001 -0.001446 0.005472 0.001447 0.000321 -0.000108 23 C 0.000001 0.000387 0.002165 0.001270 -0.000499 -0.000193 24 C 0.000023 0.001077 0.000067 -0.009838 0.001916 -0.000231 25 C 0.000086 0.002692 -0.035349 0.006221 -0.004926 -0.002546 26 C 0.001899 0.060265 -0.143002 -0.061024 0.042628 0.035459 27 C 0.088092 -0.009080 -0.002597 0.031347 0.000739 0.007058 28 C 0.103568 -0.018105 0.024900 0.003924 0.009371 -0.032114 29 C -0.213364 0.034326 -0.016055 0.004209 -0.001378 0.002887 30 C 0.804282 -0.076662 0.021590 -0.011889 -0.003620 0.048394 31 C -0.489831 0.271596 -0.115406 -0.023151 -0.029349 0.059848 32 H 0.000007 -0.000116 -0.000657 -0.000074 0.000022 0.000014 33 H 0.000461 -0.020207 0.003931 0.000294 -0.000363 -0.001343 34 H -0.001094 0.004264 -0.001709 0.025894 -0.014516 -0.008141 35 H -0.001523 -0.036463 0.031961 0.018054 -0.045063 -0.006254 36 H -0.000001 0.000616 0.001560 0.000199 0.000019 0.000407 37 H -0.000000 0.000032 -0.001519 0.000132 -0.000221 -0.000042 38 H 0.000000 -0.000016 0.000099 -0.000038 0.000025 0.000002 39 H -0.000000 -0.000010 0.000023 0.000418 -0.000118 -0.000011 40 H 0.000014 -0.000383 -0.003500 -0.008518 0.004184 0.000623 41 H 0.003907 0.002605 -0.002369 -0.006890 0.001688 0.003200 42 H -0.020412 0.000187 -0.000215 -0.000060 0.000178 -0.000631 43 H 0.496459 -0.001587 0.000537 -0.000125 0.000274 -0.000375 44 H -0.001587 0.566553 -0.072716 -0.002321 0.003970 0.000811 45 H 0.000537 -0.072716 0.590610 0.002424 -0.004694 0.000228 46 H -0.000125 -0.002321 0.002424 0.499374 -0.034582 -0.027822 47 H 0.000274 0.003970 -0.004694 -0.034582 0.557551 -0.023900 48 H -0.000375 0.000811 0.000228 -0.027822 -0.023900 0.542336 Mulliken charges: 1 1 S -0.337475 2 F -0.120783 3 F -0.179998 4 O -0.035756 5 N 0.212473 6 N -0.048257 7 N -0.195714 8 N 0.433407 9 N -0.238201 10 C -0.036708 11 C -0.151438 12 C -1.234589 13 C 0.379977 14 C -0.068259 15 C -0.799942 16 C 0.311082 17 C 0.020279 18 C -0.565464 19 C -1.825829 20 C 0.922926 21 C -0.394260 22 C -0.676896 23 C 2.214461 24 C -0.758157 25 C -0.017394 26 C 0.955434 27 C -0.076702 28 C -0.542580 29 C 0.130076 30 C -0.257174 31 C -0.940078 32 H 0.202043 33 H 0.227871 34 H 0.380493 35 H 0.262938 36 H 0.331730 37 H 0.132572 38 H 0.229072 39 H 0.241421 40 H 0.117875 41 H 0.232958 42 H 0.242577 43 H 0.245211 44 H 0.228579 45 H 0.309524 46 H 0.207948 47 H 0.169998 48 H 0.158729 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337475 2 F -0.120783 3 F -0.179998 4 O 0.344736 5 N 0.212473 6 N -0.048257 7 N -0.195714 8 N 0.433407 9 N -0.238201 10 C 0.165334 11 C 0.076433 12 C -0.696485 13 C 0.379977 14 C 0.194679 15 C -0.263267 16 C 0.311082 17 C 0.352009 18 C -0.565464 19 C -1.825829 20 C 0.922926 21 C -0.261689 22 C -0.447824 23 C 2.214461 24 C -0.516736 25 C 0.100482 26 C 0.955434 27 C 0.156257 28 C -0.542580 29 C 0.372653 30 C -0.011963 31 C -0.940078 Electronic spatial extent (au): = 100268.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7450 Y= 0.8618 Z= -3.0712 Tot= 12.1705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.4172 YY= -200.9802 ZZ= -236.8583 XY= -94.6563 XZ= -87.1094 YZ= -2.8766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3347 YY= 13.7717 ZZ= -22.1064 XY= -94.6563 XZ= -87.1094 YZ= -2.8766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.3549 YYY= -5274.1051 ZZZ= -3979.1308 XYY= -984.6966 XXY= -1717.6233 XXZ= -1232.7877 XZZ= -985.5608 YZZ= -1544.6838 YYZ= -1200.6925 XYZ= -527.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4162.2611 YYYY= -97461.0158 ZZZZ= -60238.9300 XXXY= -2224.2269 XXXZ= -2829.9014 YYYX= -11605.4988 YYYZ= -27623.1530 ZZZX= -12317.8649 ZZZY= -23882.0767 XXYY= -16560.9846 XXZZ= -11088.5827 YYZZ= -21820.5380 XXYZ= -8491.8171 YYXZ= -4697.6133 ZZXY= -5155.1505 N-N= 3.100885341336D+03 E-N=-1.040955462947D+04 KE= 1.789684292209D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,-2.9367230313,8. 0713029963,6.7593522728\F,-1.9959945088,10.8039203817,2.7283658842\F,2 .4202961438,9.2808365053,-0.0603981603\O,1.1118632702,8.4529148166,4.4 86846017\N,1.1100535807,11.2943094562,5.0579553188\N,2.1172035347,11.1 084261151,5.9534309316\N,2.6332274232,12.7843227028,4.5275127267\N,-0. 4815356462,7.3749004652,6.5197453789\N,3.725819516,4.0390442735,11.960 3772\C,3.0030894158,12.0204854361,5.5927475865\C,1.4401065142,12.29960 32237,4.2210376989\C,-0.0960117182,10.4795422953,5.0986511383\C,-0.039 0469126,9.21909624,4.1774195338\C,-1.3419511001,8.3628880743,4.4042764 959\C,-1.4006070189,7.1299018379,3.4794510585\C,-1.4524318454,7.922153 7439,5.8450873976\C,-2.1535790651,7.3421184388,8.1120211963\C,-0.84982 25197,7.0416255753,7.8120321638\C,2.9560042711,4.5476422893,11.2628249 819\C,0.1302560006,6.4069832279,8.7107641031\C,-0.1177428141,6.2838862 2,10.0882180865\C,0.8019221822,5.6749116612,10.9270315623\C,2.00422290 3,5.1751346148,10.4018075925\C,2.266922503,5.2967800388,9.0296076071\C ,1.3380944148,5.9067191263,8.1988543884\C,0.0855121386,9.6391617931,2. 7084709309\C,1.2070707724,9.2674023724,1.9598654448\C,1.3152666001,9.6 600797416,0.6369059266\C,0.3522639403,10.4187192813,-0.0057663461\C,-0 .7701162756,10.7973832913,0.725919326\C,-0.877376276,10.4057853086,2.0 49508028\H,3.939207389,12.1426198033,6.1163168783\H,0.7950486786,12.64 41898332,3.4282013278\H,0.9351048022,7.9877713343,5.3261957172\H,-2.19 89873518,9.0006553163,4.1836858799\H,-2.6968301302,7.1683747601,9.0267 845725\H,-1.0314044775,6.6762805101,10.5164608544\H,0.5984345189,5.589 4346418,11.9869600765\H,3.1931283841,4.9128459481,8.6207105719\H,1.543 8063898,5.9927094162,7.1405651332\H,1.9846942739,8.6734063147,2.417509 6762\H,0.4742539373,10.704650524,-1.0422949309\H,-1.558466355,11.39024 84273,0.2800679048\H,-0.9447134319,11.1078758317,4.8317383114\H,-0.215 5553314,10.1638307156,6.1334218678\H,-0.5396036078,6.4801471815,3.6423 113167\H,-2.3081549032,6.5571307501,3.680003476\H,-1.4155781777,7.4328 571473,2.4313988951\\Version=ES64L-G16RevA.03\HF=-1795.823858\RMSD=7.9 79e-09\RMSF=8.750e-06\Dipole=-4.6208483,0.3390419,-1.2082893\Quadrupol e=6.1966201,10.2389196,-16.4355397,-70.3746737,-64.763729,-2.1386537\P G=C01 [X(C22H17F2N5O1S1)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 1 days 2 hours 57 minutes 41.2 seconds. Elapsed time: 0 days 6 hours 45 minutes 5.3 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 17 01:00:26 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-107092.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9367230313,8.0713029963,6.7593522728 F,0,-1.9959945088,10.8039203817,2.7283658842 F,0,2.4202961438,9.2808365053,-0.0603981603 O,0,1.1118632702,8.4529148166,4.486846017 N,0,1.1100535807,11.2943094562,5.0579553188 N,0,2.1172035347,11.1084261151,5.9534309316 N,0,2.6332274232,12.7843227028,4.5275127267 N,0,-0.4815356462,7.3749004652,6.5197453789 N,0,3.725819516,4.0390442735,11.9603772 C,0,3.0030894158,12.0204854361,5.5927475865 C,0,1.4401065142,12.2996032237,4.2210376989 C,0,-0.0960117182,10.4795422953,5.0986511383 C,0,-0.0390469126,9.21909624,4.1774195338 C,0,-1.3419511001,8.3628880743,4.4042764959 C,0,-1.4006070189,7.1299018379,3.4794510585 C,0,-1.4524318454,7.9221537439,5.8450873976 C,0,-2.1535790651,7.3421184388,8.1120211963 C,0,-0.8498225197,7.0416255753,7.8120321638 C,0,2.9560042711,4.5476422893,11.2628249819 C,0,0.1302560006,6.4069832279,8.7107641031 C,0,-0.1177428141,6.28388622,10.0882180865 C,0,0.8019221822,5.6749116612,10.9270315623 C,0,2.004222903,5.1751346148,10.4018075925 C,0,2.266922503,5.2967800388,9.0296076071 C,0,1.3380944148,5.9067191263,8.1988543884 C,0,0.0855121386,9.6391617931,2.7084709309 C,0,1.2070707724,9.2674023724,1.9598654448 C,0,1.3152666001,9.6600797416,0.6369059266 C,0,0.3522639403,10.4187192813,-0.0057663461 C,0,-0.7701162756,10.7973832913,0.725919326 C,0,-0.877376276,10.4057853086,2.049508028 H,0,3.939207389,12.1426198033,6.1163168783 H,0,0.7950486786,12.6441898332,3.4282013278 H,0,0.9351048022,7.9877713343,5.3261957172 H,0,-2.1989873518,9.0006553163,4.1836858799 H,0,-2.6968301302,7.1683747601,9.0267845725 H,0,-1.0314044775,6.6762805101,10.5164608544 H,0,0.5984345189,5.5894346418,11.9869600765 H,0,3.1931283841,4.9128459481,8.6207105719 H,0,1.5438063898,5.9927094162,7.1405651332 H,0,1.9846942739,8.6734063147,2.4175096762 H,0,0.4742539373,10.704650524,-1.0422949309 H,0,-1.558466355,11.3902484273,0.2800679048 H,0,-0.9447134319,11.1078758317,4.8317383114 H,0,-0.2155553314,10.1638307156,6.1334218678 H,0,-0.5396036078,6.4801471815,3.6423113167 H,0,-2.3081549032,6.5571307501,3.680003476 H,0,-1.4155781777,7.4328571473,2.4313988951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7496 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7247 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3677 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3606 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4168 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9758 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3604 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3491 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4561 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3216 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3028 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3845 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1567 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5623 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5755 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0908 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0918 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4734 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4286 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.405 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.404 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3857 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0827 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.404 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0827 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4024 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3874 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3842 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0803 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3842 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3455 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.3675 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2106 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.2221 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5661 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8443 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.737 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7215 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7366 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8008 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4612 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4711 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2126 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3135 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8777 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4071 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2514 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4471 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3043 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3439 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7028 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.27 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9459 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8691 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3009 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.739 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3059 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8761 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.631 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6243 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4359 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8164 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.8919 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.929 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7639 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4328 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6401 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1029 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4172 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.3792 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1888 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6593 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.3199 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0134 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8538 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7415 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3993 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2197 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2191 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.561 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9849 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3312 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6801 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8889 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1702 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9397 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0931 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1992 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7076 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9082 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9318 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1598 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9481 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4774 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5732 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3439 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.144 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5097 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9192 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7756 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3051 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.3092 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6768 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.014 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7691 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7384 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4925 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2056 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3052 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4893 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3178 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5822 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.964 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0472 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0628 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.59 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3565 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.7392 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.1767 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -44.7209 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -165.1952 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2218 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.8444 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2004 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.221 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7817 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3603 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -93.0119 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 143.6239 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 27.3601 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 87.4504 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.9138 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -152.1775 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1791 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7641 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0644 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6417 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0845 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.3148 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2504 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.875 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5401 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7506 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.4425 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.1916 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.1107 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.6905 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.5604 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.1373 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.1996 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.5495 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.2472 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.4103 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.6133 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.3114 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.1898 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.7866 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.9115 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.759 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.7825 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.5193 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9211 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6602 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3211 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.0976 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0957 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4856 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.1773 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.0711 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5265 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.5473 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.3465 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7489 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.9836 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.1225 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2799 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1492 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.3453 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.2917 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2138 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5642 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.9303 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5753 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7237 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.4201 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.7283 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 167.8997 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -12.2853 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.9973 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 166.8176 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3893 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.3379 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.4286 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.8441 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4811 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1177 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3387 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9375 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2404 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8414 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.0441 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5569 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9404 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0448 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3384 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.5572 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9713 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.089 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1332 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9844 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0622 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6606 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8199 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2214 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5125 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.5692 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0564 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9747 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3981 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.5736 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8375 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1342 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9666 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0411 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.1155 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.8768 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9421 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0395 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0657 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9528 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.009 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9595 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9724 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0592 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8603 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.112 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1707 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.857 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 -2.936723 8.071303 6.759352 2 9 0 -1.995995 10.803920 2.728366 3 9 0 2.420296 9.280837 -0.060398 4 8 0 1.111863 8.452915 4.486846 5 7 0 1.110054 11.294309 5.057955 6 7 0 2.117204 11.108426 5.953431 7 7 0 2.633227 12.784323 4.527513 8 7 0 -0.481536 7.374900 6.519745 9 7 0 3.725820 4.039044 11.960377 10 6 0 3.003089 12.020485 5.592748 11 6 0 1.440107 12.299603 4.221038 12 6 0 -0.096012 10.479542 5.098651 13 6 0 -0.039047 9.219096 4.177420 14 6 0 -1.341951 8.362888 4.404276 15 6 0 -1.400607 7.129902 3.479451 16 6 0 -1.452432 7.922154 5.845087 17 6 0 -2.153579 7.342118 8.112021 18 6 0 -0.849823 7.041626 7.812032 19 6 0 2.956004 4.547642 11.262825 20 6 0 0.130256 6.406983 8.710764 21 6 0 -0.117743 6.283886 10.088218 22 6 0 0.801922 5.674912 10.927032 23 6 0 2.004223 5.175135 10.401808 24 6 0 2.266923 5.296780 9.029608 25 6 0 1.338094 5.906719 8.198854 26 6 0 0.085512 9.639162 2.708471 27 6 0 1.207071 9.267402 1.959865 28 6 0 1.315267 9.660080 0.636906 29 6 0 0.352264 10.418719 -0.005766 30 6 0 -0.770116 10.797383 0.725919 31 6 0 -0.877376 10.405785 2.049508 32 1 0 3.939207 12.142620 6.116317 33 1 0 0.795049 12.644190 3.428201 34 1 0 0.935105 7.987771 5.326196 35 1 0 -2.198987 9.000655 4.183686 36 1 0 -2.696830 7.168375 9.026785 37 1 0 -1.031404 6.676281 10.516461 38 1 0 0.598435 5.589435 11.986960 39 1 0 3.193128 4.912846 8.620711 40 1 0 1.543806 5.992709 7.140565 41 1 0 1.984694 8.673406 2.417510 42 1 0 0.474254 10.704651 -1.042295 43 1 0 -1.558466 11.390248 0.280068 44 1 0 -0.944713 11.107876 4.831738 45 1 0 -0.215555 10.163831 6.133422 46 1 0 -0.539604 6.480147 3.642311 47 1 0 -2.308155 6.557131 3.680003 48 1 0 -1.415578 7.432857 2.431399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959941 0.000000 3 F 8.756119 5.440644 0.000000 4 O 4.658429 4.275308 4.803632 0.000000 5 N 5.446001 3.913439 5.654056 2.898222 0.000000 6 N 5.951118 5.235663 6.292701 3.195829 1.360434 7 N 7.630073 5.346833 5.776563 4.591002 2.195807 8 N 2.563266 5.331634 7.439859 2.798877 4.475685 9 N 9.364787 12.795809 13.178764 9.064695 10.350098 10 C 7.227612 5.888595 6.308992 4.186564 2.096883 11 C 6.593800 4.033848 5.329579 3.869807 1.349067 12 C 4.077645 3.055063 5.863829 2.437311 1.456055 13 C 4.047262 2.905352 4.900131 1.416818 2.530274 14 C 2.859143 3.032340 5.910199 2.456853 3.877222 15 C 3.742144 3.796976 5.635278 3.012925 5.112473 16 C 1.749642 4.279485 7.191578 2.949938 4.307823 17 C 1.724743 6.402550 9.563859 5.003886 5.966442 18 C 2.554119 6.427459 8.813790 4.110573 5.432437 19 C 8.211071 11.683334 12.284360 8.035291 9.350158 20 C 3.998041 7.722894 9.509816 4.794880 6.179723 21 C 4.714112 8.838889 10.881993 6.131230 7.205232 22 C 6.090132 10.067432 11.676705 7.020638 8.131336 23 C 6.787357 10.323114 11.246673 6.821064 8.173163 24 C 6.319016 9.391842 9.925948 5.650843 7.285789 25 C 5.003164 8.063806 8.987273 4.507028 6.240463 26 C 5.291666 2.385315 3.639540 2.371328 3.051111 27 C 6.452655 3.634709 2.356600 2.656706 3.703502 28 C 7.621547 4.080077 1.360569 4.039884 4.717891 29 C 7.880014 3.624662 2.361042 4.962353 5.194437 30 C 6.966205 2.347895 3.618970 4.814867 4.748527 31 C 5.645649 1.367723 4.073310 3.702890 3.713503 32 H 8.016703 6.963975 6.974862 4.925746 3.137494 33 H 6.777461 3.415594 5.111155 4.334500 2.139510 34 H 4.129403 4.823977 5.735260 0.975761 3.322011 35 H 2.835843 2.326140 6.279214 3.369519 4.120067 36 H 2.452362 7.306055 10.640694 6.063599 6.875122 37 H 4.437588 8.866920 11.426631 6.641256 7.463733 38 H 6.781216 10.938167 12.731240 8.044553 8.989909 39 H 7.142519 9.815879 9.748757 5.826885 7.599704 40 H 4.953889 7.425998 7.964539 3.644367 5.712475 41 H 6.590484 4.525661 2.588194 2.256680 3.821791 42 H 8.912630 4.508865 2.603545 6.004020 6.161574 43 H 7.409191 2.555264 4.516203 5.784079 5.473428 44 H 4.111517 2.371024 6.212436 3.375985 2.075572 45 H 3.489300 3.895393 6.789020 2.720383 2.047401 46 H 4.241922 4.653105 5.505899 2.707839 5.282194 47 H 3.488582 4.363288 6.615695 3.992683 6.001980 48 H 4.631703 3.433532 4.933357 3.413699 5.309278 6 7 8 9 10 6 N 0.000000 7 N 2.260122 0.000000 8 N 4.584034 6.552296 0.000000 9 N 9.415265 11.529142 7.643968 0.000000 10 C 1.321642 1.361973 5.880765 10.235841 0.000000 11 C 2.208744 1.323789 5.764500 11.548103 2.098192 12 C 2.454479 3.617590 3.436123 10.157248 3.496150 13 C 3.372418 4.469279 3.013859 10.078769 4.370987 14 C 4.680129 5.946959 2.488301 10.073360 5.802573 15 C 5.858688 7.024438 3.185609 10.380740 6.912045 16 C 4.786060 6.486085 1.302800 8.904471 6.059015 17 C 6.089677 8.085778 2.309144 7.764501 7.404396 18 C 5.366238 7.476515 1.384454 6.867369 6.675268 19 C 8.481576 10.644788 6.504373 1.156662 9.380585 20 C 5.801242 8.027136 2.472188 5.393996 7.034672 21 C 6.735550 8.985820 3.749221 4.828796 7.928267 22 C 7.482630 9.739160 4.895038 3.506143 8.577064 23 C 7.416520 9.633417 5.107678 2.585292 8.425178 24 C 6.577272 8.744503 4.262865 3.507091 7.586973 25 C 5.718977 7.903009 2.878544 4.830993 6.851433 26 C 4.100765 4.437545 4.469254 11.411000 4.743628 27 C 4.490688 4.582081 5.217802 11.562442 4.899284 28 C 5.568325 5.160885 6.561886 12.869647 5.742876 29 C 6.253218 5.599062 7.248611 13.973894 6.398116 30 C 5.979987 5.475654 6.735361 13.860073 6.278461 31 C 4.970093 4.911444 5.415346 12.647139 5.497255 32 H 2.101377 2.154452 6.514359 9.993323 1.079518 33 H 3.237815 2.146398 6.241212 12.467396 3.154316 34 H 3.395478 5.150575 1.951164 8.209318 4.539867 35 H 5.119004 6.146922 3.324138 10.963478 6.177899 36 H 6.938619 8.954989 3.351929 7.723283 8.235573 37 H 7.097809 9.306192 4.094406 5.627707 8.311475 38 H 8.316814 10.561730 5.851894 3.490695 9.382256 39 H 6.830608 8.889764 4.896828 3.492945 7.728080 40 H 5.282862 7.358049 2.529403 5.639909 6.392130 41 H 4.295302 4.666084 4.959511 10.750588 4.724638 42 H 7.197395 6.325264 8.317765 14.969050 7.221511 43 H 6.765872 6.128175 7.497758 14.778143 7.030616 44 H 3.260909 3.962914 4.122985 11.072477 4.122759 45 H 2.523177 4.190643 2.828095 9.327425 3.754886 46 H 5.815571 7.112880 3.013898 9.661420 6.859317 47 H 6.742890 7.994589 3.474107 10.550554 7.855963 48 H 6.196375 7.030271 4.194088 11.346954 7.110913 11 12 13 14 15 11 C 0.000000 12 C 2.538205 0.000000 13 C 3.417502 1.562254 0.000000 14 C 4.824018 2.552400 1.575473 0.000000 15 C 5.945201 3.942571 2.589544 1.542400 0.000000 16 C 5.492393 2.989528 2.541817 1.510758 2.495312 17 C 7.254721 4.812215 4.845140 3.930405 4.698160 18 C 6.766487 4.444090 4.313832 3.687916 4.368342 19 C 10.581947 9.082911 8.999766 8.948084 9.285959 20 C 7.523053 5.448330 5.337402 4.953665 5.498435 21 C 8.546318 6.519186 6.599939 6.174798 6.785078 22 C 9.447972 7.606627 7.669794 7.373449 7.901556 23 C 9.448714 7.789172 7.698804 7.571594 7.958203 24 C 8.534958 6.920759 6.651751 6.619568 6.900387 25 C 7.530100 5.707769 5.388905 5.254924 5.591907 26 C 3.346750 2.540109 1.532899 2.557789 3.016512 27 C 3.789650 3.608224 2.544148 3.645655 3.698382 28 C 4.452939 4.750831 3.816264 4.789216 4.675236 29 C 4.752578 5.124425 4.369355 5.152212 5.102511 30 C 4.399727 4.435789 3.865010 4.447929 4.629241 31 C 3.697677 3.148531 2.576632 3.151856 3.612467 32 H 3.140419 4.481569 5.304038 6.716256 7.784216 33 H 1.078624 2.875776 3.603930 4.883547 5.935563 34 H 4.479765 2.706271 1.945461 2.485082 3.098702 35 H 4.911971 2.728878 2.170967 1.090834 2.152458 36 H 8.157141 5.758326 5.897933 4.962876 5.696892 37 H 8.795594 6.685239 6.901748 6.348219 7.061274 38 H 10.297783 8.476096 8.635378 8.303868 8.873946 39 H 8.774645 7.362843 6.980944 7.088586 7.242257 40 H 6.950633 5.195198 4.657814 4.629538 4.833894 41 H 4.086391 3.844474 2.736894 3.887188 3.869159 42 H 5.583853 6.171474 5.451217 6.200612 6.061363 43 H 5.034839 5.117314 4.712949 5.120633 5.330246 44 H 2.735057 1.089192 2.194505 2.806328 4.226204 45 H 3.310582 1.088446 2.179363 2.738997 4.201504 46 H 6.174159 4.279353 2.835267 2.183819 1.090886 47 H 6.878821 4.721382 3.533035 2.172298 1.091756 48 H 5.919709 4.258847 2.852030 2.182344 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442752 0.000000 18 C 2.237709 1.371157 0.000000 19 C 7.757159 6.621518 5.710713 0.000000 20 C 3.607318 2.539463 1.473446 4.237336 0.000000 21 C 4.740198 3.028174 2.508213 3.720506 1.405004 22 C 5.996529 4.408951 3.781453 2.454295 2.428766 23 C 6.344941 5.217879 4.282091 1.428631 2.808706 24 C 5.555840 4.956431 3.773735 2.454241 2.428900 25 C 4.170040 3.776201 2.494920 3.721913 1.403991 26 C 3.892525 6.283971 5.802446 10.360515 6.817368 27 C 4.896693 7.269780 6.590353 10.577332 7.410544 28 C 6.148634 8.560560 7.938914 11.905427 8.784878 29 C 6.612281 9.035662 8.600450 12.970357 9.597980 30 C 5.910870 8.270872 8.020291 12.805062 9.156639 31 C 4.572257 6.911499 6.672707 11.571424 7.834416 32 H 6.852421 8.009351 7.199333 9.226967 7.357771 33 H 5.761088 7.664498 7.301527 11.471928 8.200620 34 H 2.444153 4.209235 3.203208 7.152768 3.821253 35 H 2.116782 4.264343 4.338541 9.824331 5.713751 36 H 3.498558 1.078008 2.214300 6.619868 2.944826 37 H 4.852957 2.735680 2.735029 4.581221 2.163912 38 H 6.882604 5.065632 4.651487 2.677282 3.408964 39 H 6.192031 5.894693 4.640163 2.677755 3.409068 40 H 3.791894 4.054046 2.698250 4.590811 2.152968 41 H 4.911874 7.164153 6.308571 9.808413 6.941229 42 H 7.674011 10.100180 9.673161 13.981553 10.663510 43 H 6.558076 8.836346 8.726006 13.704841 9.937875 44 H 3.381343 5.138340 5.042375 9.980538 6.188763 45 H 2.576454 3.953840 3.601138 8.240822 4.569046 46 H 2.786550 4.829722 4.218775 8.603841 5.113050 47 H 2.698729 4.503652 4.408529 9.447148 5.592579 48 H 3.448773 5.729079 5.424422 10.267876 6.547706 21 22 23 24 25 21 C 0.000000 22 C 1.385728 0.000000 23 C 2.414624 1.403982 0.000000 24 C 2.789563 2.426814 1.402406 0.000000 25 C 2.414832 2.790012 2.414942 1.387407 0.000000 26 C 8.109245 9.152773 9.099254 7.973180 6.756064 27 C 8.759373 9.668516 9.415333 8.177431 7.087760 28 C 10.138023 11.046799 10.767669 9.506917 8.442233 29 C 10.918163 11.926105 11.770376 10.561163 9.415190 30 C 10.413927 11.522748 11.529504 10.413044 9.176487 31 C 9.065757 10.198609 10.267630 9.203822 7.935009 32 H 8.158407 8.649670 8.405679 7.625570 7.070305 33 H 9.254322 10.237350 10.289804 9.355565 8.273303 34 H 5.166098 6.061058 5.900489 4.767644 3.570063 35 H 6.824655 8.095600 8.424169 7.559497 6.181017 36 H 2.925859 4.252369 5.288061 5.304877 4.307883 37 H 1.082655 2.128942 3.388454 3.872043 3.402653 38 H 2.144853 1.082664 2.158841 3.408142 3.872662 39 H 3.872363 3.408479 2.157452 1.082802 2.146368 40 H 3.396202 3.871526 3.393540 2.139088 1.081521 41 H 8.304807 9.099554 8.717069 7.429744 6.441785 42 H 11.990911 12.987318 12.801712 11.571601 10.448215 43 H 11.151252 12.312365 12.400404 11.327771 10.058148 44 H 7.182293 8.349876 8.655594 7.855288 6.603084 45 H 5.541114 6.645626 6.930629 6.183751 4.980245 46 H 6.462677 7.450855 7.339271 6.188692 4.961517 47 H 6.777742 7.935383 8.104885 7.151090 5.842789 48 H 7.850566 8.954521 8.962130 7.852388 6.570795 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.409173 1.384241 0.000000 29 C 2.836538 2.433091 1.384173 0.000000 30 C 2.450324 2.787962 2.377016 1.392296 0.000000 31 C 1.396101 2.376735 2.712785 2.395065 1.384464 32 H 5.721161 5.745218 6.562927 7.301911 7.283116 33 H 3.170433 3.705194 4.119086 4.115934 3.628052 34 H 3.209576 3.611593 4.993053 5.888890 5.653693 35 H 2.793365 4.076489 5.036315 5.106006 4.150428 36 H 7.332619 8.341925 9.627854 10.072174 9.262089 37 H 8.425608 9.216290 10.583739 11.253340 10.625745 38 H 10.136752 10.697687 12.079227 12.930896 12.482255 39 H 8.182293 8.202039 9.476483 10.620794 10.614274 40 H 5.921714 6.138131 7.469901 8.489958 8.341871 41 H 2.150403 1.080263 2.142944 3.403412 3.868040 42 H 3.918499 3.408177 2.148987 1.082141 2.164171 43 H 3.415569 3.869934 3.373301 2.162513 1.082483 44 H 2.779703 4.033010 4.979984 5.055545 4.121242 45 H 3.477960 4.499558 5.727903 6.170658 5.472660 46 H 3.352939 3.694629 4.752365 5.442081 5.215075 47 H 4.021496 4.760384 5.658438 5.964444 5.391838 48 H 2.682876 3.235149 3.954521 4.240332 3.826920 31 32 33 34 35 31 C 0.000000 32 H 6.538731 0.000000 33 H 3.115807 4.166926 0.000000 34 H 4.457416 5.187648 5.030331 0.000000 35 H 2.876762 7.161315 4.776018 3.486230 0.000000 36 H 7.904026 8.789251 8.574491 5.249449 5.201990 37 H 9.253228 8.599367 9.444326 5.703159 6.846167 38 H 11.141284 9.411134 11.093267 7.087394 8.963988 39 H 9.482726 7.687539 9.616996 5.040602 8.091495 40 H 7.159345 6.678954 7.654050 2.764548 5.639094 41 H 3.365711 5.434771 4.266600 3.167363 4.552984 42 H 3.387546 8.082041 4.883652 6.939127 6.112339 43 H 2.136345 8.053091 4.125790 6.577093 4.621543 44 H 2.870239 5.154951 2.712370 3.676038 2.536445 45 H 4.144261 4.601951 3.806799 2.590534 3.014706 46 H 4.249911 7.631779 6.310512 2.698733 3.065877 47 H 4.417894 8.727133 6.837073 3.908378 2.497284 48 H 3.045292 8.027092 5.747910 3.770078 2.478352 36 37 38 39 40 36 H 0.000000 37 H 2.287998 0.000000 38 H 4.702601 2.449485 0.000000 39 H 6.320120 4.954821 4.303701 0.000000 40 H 4.787798 4.300657 4.954180 2.465197 0.000000 41 H 8.237979 8.870083 10.149235 7.354035 5.448649 42 H 11.133166 12.332867 13.997941 11.589260 9.502922 43 H 9.778811 11.281978 13.242091 11.580186 9.264121 44 H 6.015646 7.208510 9.166880 8.358017 6.139083 45 H 4.847786 5.660357 7.473392 6.736362 4.637666 46 H 5.841219 6.894510 8.468864 6.416711 4.100728 47 H 5.395624 6.955677 8.853825 7.574852 5.208806 48 H 6.723888 8.129466 9.937968 8.117771 5.745279 41 42 43 44 45 41 H 0.000000 42 H 4.286914 0.000000 43 H 4.950139 2.520048 0.000000 44 H 4.509609 6.056428 4.601536 0.000000 45 H 4.568421 7.229055 6.129377 1.765580 0.000000 46 H 3.561264 6.389043 6.037537 4.795281 4.458718 47 H 4.949855 6.873414 5.956561 4.888225 4.838028 48 H 3.619531 5.132509 4.506616 4.414647 4.754287 46 47 48 46 H 0.000000 47 H 1.770627 0.000000 48 H 1.772370 1.767089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258279 0.0706034 0.0648412 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 3100.8853413364 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-107092.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3179 1620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 1529. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82385795 A.U. after 2 cycles NFock= 2 Conv=0.50D-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 0.13232785D+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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 4.46D+02 1.16D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.86D+00 9.40D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-02 8.16D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.80D-05 3.64D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.71D-08 1.68D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-10 1.18D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.81D-13 5.53D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.90D-14 1.29D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.76D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 3.49D-13 3.50D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 5.20D-14 9.20D-09. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 7.97D-14 1.35D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 9.59D-14 1.51D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 3.52D-14 1.05D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 1.12D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 3.95D-14 1.01D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.77D-14 1.26D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 4.11D-14 1.32D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 3.67D-14 8.74D-09. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 4.54D-14 1.28D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 7.06D-14 1.34D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 7.90D-14 1.48D-08. 2 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 1.91D-14 7.07D-09. 1 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 6.97D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 990 with 147 vectors. Isotropic polarizability for W= 0.000000 416.99 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 -- -88.90635 -24.71046 -24.70213 -19.13477 -14.41328 Alpha occ. eigenvalues -- -14.34952 -14.34215 -14.32835 -14.31833 -10.27979 Alpha occ. eigenvalues -- -10.27534 -10.27449 -10.26557 -10.24869 -10.23814 Alpha occ. eigenvalues -- -10.23432 -10.23093 -10.22875 -10.22791 -10.22442 Alpha occ. eigenvalues -- -10.21946 -10.21768 -10.21719 -10.20865 -10.20802 Alpha occ. eigenvalues -- -10.20527 -10.20355 -10.20177 -10.20026 -10.19885 Alpha occ. eigenvalues -- -10.17605 -7.99251 -5.95514 -5.95144 -5.94888 Alpha occ. eigenvalues -- -1.24709 -1.23930 -1.09356 -1.05088 -0.99585 Alpha occ. eigenvalues -- -0.93039 -0.91926 -0.89507 -0.89295 -0.85907 Alpha occ. eigenvalues -- -0.83860 -0.82562 -0.81415 -0.79200 -0.77905 Alpha occ. eigenvalues -- -0.77327 -0.75583 -0.74483 -0.68928 -0.67491 Alpha occ. eigenvalues -- -0.65923 -0.64969 -0.64171 -0.63962 -0.62174 Alpha occ. eigenvalues -- -0.60949 -0.60590 -0.57632 -0.57459 -0.56066 Alpha occ. eigenvalues -- -0.55329 -0.55088 -0.53639 -0.53121 -0.51231 Alpha occ. eigenvalues -- -0.50438 -0.49588 -0.49456 -0.48604 -0.48169 Alpha occ. eigenvalues -- -0.47612 -0.47337 -0.46440 -0.45760 -0.45690 Alpha occ. eigenvalues -- -0.44992 -0.44787 -0.44548 -0.44209 -0.43804 Alpha occ. eigenvalues -- -0.43164 -0.42108 -0.41732 -0.41619 -0.40445 Alpha occ. eigenvalues -- -0.39874 -0.39268 -0.39180 -0.38528 -0.38172 Alpha occ. eigenvalues -- -0.37720 -0.37545 -0.36752 -0.36739 -0.35611 Alpha occ. eigenvalues -- -0.35187 -0.34682 -0.31603 -0.31374 -0.30437 Alpha occ. eigenvalues -- -0.30204 -0.29992 -0.29654 -0.28523 -0.28248 Alpha occ. eigenvalues -- -0.27659 -0.26292 -0.24643 Alpha virt. eigenvalues -- -0.08211 -0.05362 -0.04383 -0.03468 -0.02596 Alpha virt. eigenvalues -- -0.01836 -0.01468 -0.00959 -0.00110 0.00281 Alpha virt. eigenvalues -- 0.00640 0.00762 0.00970 0.01230 0.01343 Alpha virt. eigenvalues -- 0.01998 0.02242 0.02328 0.02544 0.02710 Alpha virt. eigenvalues -- 0.02994 0.03380 0.04004 0.04224 0.04444 Alpha virt. eigenvalues -- 0.05091 0.05164 0.05348 0.05572 0.06038 Alpha virt. eigenvalues -- 0.06156 0.06422 0.07025 0.07214 0.07324 Alpha virt. eigenvalues -- 0.07679 0.07910 0.08122 0.08316 0.08751 Alpha virt. eigenvalues -- 0.08977 0.09128 0.09725 0.09811 0.10009 Alpha virt. eigenvalues -- 0.10223 0.10366 0.10552 0.10664 0.10938 Alpha virt. eigenvalues -- 0.11200 0.11529 0.11728 0.11986 0.12145 Alpha virt. eigenvalues -- 0.12432 0.12567 0.12654 0.12760 0.12944 Alpha virt. eigenvalues -- 0.12977 0.13184 0.13348 0.13465 0.13669 Alpha virt. eigenvalues -- 0.13915 0.14098 0.14279 0.14447 0.14763 Alpha virt. eigenvalues -- 0.14888 0.15057 0.15359 0.15510 0.15772 Alpha virt. eigenvalues -- 0.15877 0.16167 0.16248 0.16470 0.16692 Alpha virt. eigenvalues -- 0.17004 0.17212 0.17344 0.17633 0.17941 Alpha virt. eigenvalues -- 0.18277 0.18474 0.18577 0.18664 0.18816 Alpha virt. eigenvalues -- 0.19041 0.19350 0.19689 0.19779 0.20183 Alpha virt. eigenvalues -- 0.20435 0.20466 0.20758 0.20934 0.21081 Alpha virt. eigenvalues -- 0.21736 0.21982 0.22104 0.22328 0.22517 Alpha virt. eigenvalues -- 0.22919 0.23156 0.23298 0.23423 0.23640 Alpha virt. eigenvalues -- 0.24241 0.24347 0.24475 0.24621 0.24819 Alpha virt. eigenvalues -- 0.24966 0.25227 0.25449 0.25667 0.25755 Alpha virt. eigenvalues -- 0.26202 0.26243 0.26296 0.26679 0.26882 Alpha virt. eigenvalues -- 0.27014 0.27043 0.27388 0.27565 0.27848 Alpha virt. eigenvalues -- 0.27968 0.28163 0.28316 0.28826 0.29170 Alpha virt. eigenvalues -- 0.29269 0.29410 0.29669 0.30040 0.30234 Alpha virt. eigenvalues -- 0.30725 0.30847 0.30934 0.31264 0.31336 Alpha virt. eigenvalues -- 0.31591 0.31852 0.32238 0.32428 0.32778 Alpha virt. eigenvalues -- 0.33136 0.33213 0.33629 0.33653 0.34350 Alpha virt. eigenvalues -- 0.34533 0.34905 0.35135 0.35345 0.35645 Alpha virt. eigenvalues -- 0.36121 0.36394 0.36590 0.36662 0.37119 Alpha virt. eigenvalues -- 0.37758 0.38025 0.38300 0.38715 0.39152 Alpha virt. eigenvalues -- 0.39378 0.40004 0.40301 0.40933 0.41206 Alpha virt. eigenvalues -- 0.41329 0.41775 0.42437 0.42708 0.42923 Alpha virt. eigenvalues -- 0.43407 0.44181 0.44556 0.44756 0.45324 Alpha virt. eigenvalues -- 0.45543 0.45961 0.46132 0.47002 0.47652 Alpha virt. eigenvalues -- 0.47997 0.49004 0.49050 0.50108 0.50410 Alpha virt. eigenvalues -- 0.51099 0.52034 0.52412 0.53218 0.53757 Alpha virt. eigenvalues -- 0.54032 0.54490 0.54789 0.55064 0.55709 Alpha virt. eigenvalues -- 0.56929 0.57085 0.57298 0.57728 0.58221 Alpha virt. eigenvalues -- 0.58525 0.58738 0.59091 0.59492 0.60082 Alpha virt. eigenvalues -- 0.60201 0.60636 0.61231 0.61542 0.61977 Alpha virt. eigenvalues -- 0.62484 0.62994 0.63139 0.63395 0.63861 Alpha virt. eigenvalues -- 0.64398 0.64561 0.65149 0.65636 0.65871 Alpha virt. eigenvalues -- 0.65974 0.66595 0.66878 0.67288 0.68121 Alpha virt. eigenvalues -- 0.68781 0.68899 0.69279 0.69962 0.70219 Alpha virt. eigenvalues -- 0.70646 0.71167 0.71736 0.72227 0.72452 Alpha virt. eigenvalues -- 0.72688 0.73341 0.74028 0.74462 0.74813 Alpha virt. eigenvalues -- 0.75409 0.76137 0.76289 0.76910 0.77047 Alpha virt. eigenvalues -- 0.77191 0.77896 0.78026 0.78491 0.79173 Alpha virt. eigenvalues -- 0.79703 0.80567 0.80768 0.81202 0.81648 Alpha virt. eigenvalues -- 0.81996 0.82805 0.83324 0.83674 0.84844 Alpha virt. eigenvalues -- 0.84986 0.85368 0.86140 0.86647 0.87400 Alpha virt. eigenvalues -- 0.87995 0.88388 0.88478 0.88654 0.89048 Alpha virt. eigenvalues -- 0.89481 0.89682 0.90399 0.90723 0.91243 Alpha virt. eigenvalues -- 0.91684 0.91998 0.92702 0.93620 0.94113 Alpha virt. eigenvalues -- 0.94297 0.95228 0.95480 0.95671 0.96027 Alpha virt. eigenvalues -- 0.96309 0.97435 0.97597 0.97763 0.98383 Alpha virt. eigenvalues -- 0.99514 0.99691 0.99742 1.00102 1.00506 Alpha virt. eigenvalues -- 1.01224 1.02046 1.02579 1.02938 1.03703 Alpha virt. eigenvalues -- 1.04160 1.04200 1.05077 1.05444 1.05815 Alpha virt. eigenvalues -- 1.06182 1.06706 1.07162 1.07407 1.08067 Alpha virt. eigenvalues -- 1.08961 1.09466 1.11017 1.11563 1.12643 Alpha virt. eigenvalues -- 1.12872 1.13505 1.13825 1.14847 1.15754 Alpha virt. eigenvalues -- 1.17256 1.17872 1.18505 1.19284 1.22016 Alpha virt. eigenvalues -- 1.23098 1.24257 1.25160 1.26576 1.27384 Alpha virt. eigenvalues -- 1.27585 1.28068 1.28727 1.29369 1.30081 Alpha virt. eigenvalues -- 1.30879 1.31552 1.32532 1.33502 1.34271 Alpha virt. eigenvalues -- 1.34415 1.36038 1.36294 1.38871 1.40276 Alpha virt. eigenvalues -- 1.41110 1.42076 1.43012 1.43821 1.44124 Alpha virt. eigenvalues -- 1.45111 1.45432 1.46375 1.47089 1.48091 Alpha virt. eigenvalues -- 1.48545 1.49451 1.50366 1.50754 1.51095 Alpha virt. eigenvalues -- 1.51170 1.51583 1.51838 1.53384 1.53608 Alpha virt. eigenvalues -- 1.54337 1.54956 1.55366 1.55690 1.56937 Alpha virt. eigenvalues -- 1.57259 1.57515 1.57873 1.59243 1.59932 Alpha virt. eigenvalues -- 1.60491 1.61301 1.61557 1.62185 1.62578 Alpha virt. eigenvalues -- 1.62941 1.63593 1.64524 1.65831 1.66612 Alpha virt. eigenvalues -- 1.67206 1.67540 1.68379 1.68662 1.69077 Alpha virt. eigenvalues -- 1.69566 1.69879 1.70278 1.71409 1.71866 Alpha virt. eigenvalues -- 1.72611 1.73129 1.73768 1.74236 1.74633 Alpha virt. eigenvalues -- 1.75636 1.75974 1.76268 1.76968 1.77252 Alpha virt. eigenvalues -- 1.78376 1.79258 1.79668 1.80853 1.81301 Alpha virt. eigenvalues -- 1.82118 1.83340 1.84803 1.86424 1.87376 Alpha virt. eigenvalues -- 1.88422 1.88610 1.90360 1.90832 1.91058 Alpha virt. eigenvalues -- 1.91453 1.91793 1.92599 1.92962 1.94525 Alpha virt. eigenvalues -- 1.94669 1.95491 1.96053 1.96468 1.96623 Alpha virt. eigenvalues -- 1.97755 1.98055 1.98393 1.99544 2.00364 Alpha virt. eigenvalues -- 2.01438 2.02299 2.04729 2.04985 2.05502 Alpha virt. eigenvalues -- 2.05678 2.07445 2.07765 2.08073 2.08794 Alpha virt. eigenvalues -- 2.09176 2.09444 2.09548 2.10567 2.11780 Alpha virt. eigenvalues -- 2.12602 2.13238 2.14011 2.14366 2.15416 Alpha virt. eigenvalues -- 2.17629 2.18118 2.20332 2.20462 2.21815 Alpha virt. eigenvalues -- 2.22329 2.25049 2.26280 2.26890 2.27657 Alpha virt. eigenvalues -- 2.28655 2.29748 2.30901 2.31491 2.33258 Alpha virt. eigenvalues -- 2.33951 2.34822 2.35417 2.36386 2.37979 Alpha virt. eigenvalues -- 2.39753 2.40869 2.41492 2.42984 2.44310 Alpha virt. eigenvalues -- 2.44903 2.45506 2.45739 2.46253 2.47095 Alpha virt. eigenvalues -- 2.50579 2.52909 2.53846 2.55910 2.56913 Alpha virt. eigenvalues -- 2.59013 2.60190 2.61039 2.61202 2.61409 Alpha virt. eigenvalues -- 2.62236 2.63227 2.63346 2.63655 2.64480 Alpha virt. eigenvalues -- 2.65486 2.66180 2.67586 2.67593 2.68723 Alpha virt. eigenvalues -- 2.69488 2.70153 2.70909 2.71288 2.72264 Alpha virt. eigenvalues -- 2.73389 2.73925 2.74889 2.75535 2.75967 Alpha virt. eigenvalues -- 2.76657 2.76942 2.77173 2.78037 2.78577 Alpha virt. eigenvalues -- 2.80311 2.80495 2.80846 2.81780 2.81926 Alpha virt. eigenvalues -- 2.82724 2.82817 2.84200 2.84863 2.85188 Alpha virt. eigenvalues -- 2.86566 2.88126 2.89029 2.90199 2.90476 Alpha virt. eigenvalues -- 2.90776 2.92114 2.92653 2.92943 2.94120 Alpha virt. eigenvalues -- 2.95050 2.96031 2.96801 2.97370 2.98734 Alpha virt. eigenvalues -- 3.00217 3.00991 3.01598 3.02374 3.05242 Alpha virt. eigenvalues -- 3.06259 3.06601 3.07631 3.08039 3.09258 Alpha virt. eigenvalues -- 3.10568 3.13139 3.13656 3.13682 3.16790 Alpha virt. eigenvalues -- 3.17788 3.19056 3.19606 3.19883 3.20696 Alpha virt. eigenvalues -- 3.23076 3.23947 3.25765 3.26921 3.30243 Alpha virt. eigenvalues -- 3.34563 3.36333 3.37514 3.40732 3.42336 Alpha virt. eigenvalues -- 3.43348 3.47155 3.49675 3.52221 3.53695 Alpha virt. eigenvalues -- 3.54213 3.55114 3.57075 3.58051 3.61156 Alpha virt. eigenvalues -- 3.65913 3.67879 3.68801 3.69898 3.74315 Alpha virt. eigenvalues -- 3.77877 3.78978 3.79991 3.80687 3.82076 Alpha virt. eigenvalues -- 3.82844 3.84323 3.85649 3.87925 3.90888 Alpha virt. eigenvalues -- 3.91825 3.94602 3.95096 3.96861 3.97340 Alpha virt. eigenvalues -- 3.97783 3.98787 4.00554 4.01190 4.03314 Alpha virt. eigenvalues -- 4.04909 4.05986 4.07497 4.08883 4.12351 Alpha virt. eigenvalues -- 4.12645 4.15151 4.16926 4.19359 4.20191 Alpha virt. eigenvalues -- 4.22963 4.25232 4.35958 4.46943 4.47959 Alpha virt. eigenvalues -- 4.59870 4.61120 4.64833 4.80669 4.82281 Alpha virt. eigenvalues -- 4.84289 4.85909 4.88192 5.07290 5.09508 Alpha virt. eigenvalues -- 5.21372 5.43766 5.52591 5.73003 6.34064 Alpha virt. eigenvalues -- 6.38794 6.44769 6.51936 6.70613 6.80429 Alpha virt. eigenvalues -- 8.04216 17.30289 17.49021 17.53814 23.55790 Alpha virt. eigenvalues -- 23.58822 23.75330 23.76435 23.85015 23.85660 Alpha virt. eigenvalues -- 23.88126 23.90236 23.92252 23.93494 23.93713 Alpha virt. eigenvalues -- 23.94677 23.99467 24.00695 24.01095 24.04849 Alpha virt. eigenvalues -- 24.08033 24.08362 24.09280 24.15817 24.16999 Alpha virt. eigenvalues -- 24.45110 35.48445 35.53854 35.64293 35.68302 Alpha virt. eigenvalues -- 35.88179 50.01688 66.80047 66.83327 189.22473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.186968 0.000522 0.000006 -0.033614 -0.023674 0.010267 2 F 0.000522 8.995375 0.000135 -0.001232 -0.004228 0.000231 3 F 0.000006 0.000135 9.151245 0.000539 0.000463 0.000078 4 O -0.033614 -0.001232 0.000539 7.885378 -0.000318 0.013041 5 N -0.023674 -0.004228 0.000463 -0.000318 7.310017 0.098341 6 N 0.010267 0.000231 0.000078 0.013041 0.098341 7.025797 7 N -0.001061 -0.000285 0.000335 -0.002935 0.041802 -0.029781 8 N -0.078744 -0.000348 -0.000024 0.070500 -0.001408 -0.011876 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004439 -0.002225 0.000508 -0.001454 -0.084442 0.210848 11 C 0.014006 0.007498 -0.006057 -0.000969 -0.090418 -0.126532 12 C 0.071770 -0.115572 -0.002649 -0.106004 -0.600334 -0.633430 13 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0.010973 -0.034390 -0.314989 -0.321380 -0.002112 14 C -1.007120 0.000525 0.033653 -0.258220 0.423238 -0.016936 15 C -0.502994 0.000472 -0.012455 -0.191140 -0.294024 0.008262 16 C 1.625097 -0.001130 0.011699 -0.021911 -0.045595 0.088760 17 C -0.028553 -0.000249 -0.003699 -0.110631 -0.096847 0.637029 18 C 0.190969 0.000394 0.007078 0.111085 0.317188 -0.233865 19 C -0.000108 0.000032 -0.000010 -0.004446 -0.000440 0.005916 20 C -0.028502 -0.000093 0.000122 0.001065 0.020710 -0.068266 21 C -0.000243 -0.000159 -0.000053 0.011232 0.013189 0.033202 22 C -0.001779 0.000021 -0.000026 -0.002753 0.000221 0.003461 23 C 0.000062 -0.000053 -0.000019 0.027082 -0.001889 0.008261 24 C -0.002485 -0.000007 0.000058 -0.017274 -0.011072 0.012600 25 C 0.007390 0.000110 0.000699 0.070935 -0.023794 -0.063581 26 C -0.269604 0.001399 -0.055844 0.406229 -0.397657 0.002574 27 C -0.977072 0.000829 -0.025630 -0.127296 0.029518 -0.000688 28 C -6.143033 0.001205 -0.008564 -0.141065 0.011930 -0.000092 29 C 4.834007 -0.000740 0.010221 0.065979 0.018816 0.000019 30 C -12.389944 0.000175 0.019124 -0.066716 0.126671 0.000035 31 C 29.397013 -0.004896 -0.012332 0.300479 0.077565 0.000566 32 H -0.004896 0.474096 0.000363 -0.002412 -0.000379 0.000002 33 H -0.012332 0.000363 0.490429 0.003423 0.007473 -0.000067 34 H 0.300479 -0.002412 0.003423 0.861844 0.057001 -0.001488 35 H 0.077565 -0.000379 0.007473 0.057001 0.738597 -0.000800 36 H 0.000566 0.000002 -0.000067 -0.001488 -0.000800 0.447035 37 H 0.000145 -0.000007 0.000008 0.000983 -0.000086 -0.015671 38 H -0.000010 0.000002 0.000000 -0.000175 0.000023 0.002761 39 H -0.000038 -0.000029 0.000002 0.002557 0.000159 -0.000436 40 H -0.010476 0.000296 -0.000053 -0.084139 -0.007026 0.001892 41 H 0.035045 0.000447 -0.003031 -0.051258 -0.009356 0.000033 42 H 0.119247 -0.000014 -0.000447 0.000833 -0.000736 0.000000 43 H -0.489831 0.000007 0.000461 -0.001094 -0.001523 -0.000001 44 H 0.271596 -0.000116 -0.020207 0.004264 -0.036463 0.000616 45 H -0.115406 -0.000657 0.003931 -0.001709 0.031961 0.001560 46 H -0.023151 -0.000074 0.000294 0.025894 0.018054 0.000199 47 H -0.029349 0.000022 -0.000363 -0.014516 -0.045063 0.000019 48 H 0.059848 0.000014 -0.001343 -0.008141 -0.006254 0.000407 37 38 39 40 41 42 1 S 0.042768 -0.001657 -0.000040 0.001346 -0.000633 -0.000029 2 F -0.000002 0.000000 -0.000000 0.000054 0.000838 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027288 -0.023787 4 O -0.000132 0.000030 0.000086 0.004469 0.009444 -0.000117 5 N -0.000063 0.000016 0.000146 -0.000713 0.002850 0.000210 6 N 0.000051 0.000008 0.000174 -0.004077 -0.010877 0.000371 7 N -0.000010 -0.000000 0.000001 -0.000051 0.001341 -0.000185 8 N 0.001176 -0.000573 -0.001240 0.016580 -0.005255 -0.000002 9 N -0.000076 0.000340 0.001241 -0.000838 -0.000000 0.000000 10 C -0.000025 0.000002 -0.000028 0.001434 -0.004091 0.000008 11 C 0.000178 -0.000000 0.000046 -0.001355 -0.002540 0.000543 12 C 0.000582 -0.000146 0.000864 -0.013233 -0.000789 -0.001829 13 C 0.002624 -0.000029 -0.002466 0.084652 0.048911 0.009299 14 C 0.000336 0.000156 0.002879 -0.019432 -0.020372 -0.003202 15 C -0.001486 0.000096 -0.000701 0.030639 0.023197 0.001617 16 C -0.031022 0.001625 -0.001064 0.014119 0.009756 0.002274 17 C -0.092379 0.023695 -0.001552 0.089722 0.003977 0.000036 18 C 0.028162 -0.013713 -0.003231 -0.031560 -0.007298 0.000009 19 C 0.025551 -0.107122 -0.108933 0.053964 0.000080 -0.000000 20 C -0.028170 0.041945 0.070698 -0.124923 -0.003928 0.000014 21 C 0.392402 -0.017395 0.029961 -0.030603 -0.000518 0.000002 22 C 0.046693 0.290490 0.070742 -0.046318 -0.000311 0.000000 23 C -0.017341 0.000644 -0.007639 -0.112220 -0.000040 -0.000000 24 C -0.036778 0.059452 0.234157 0.152185 0.001692 -0.000008 25 C 0.022263 0.020787 0.005466 0.361810 0.001394 -0.000036 26 C 0.000338 -0.000048 -0.000797 -0.012488 -0.012532 0.096580 27 C 0.000117 0.000001 0.000165 0.004049 0.577666 -0.118818 28 C -0.000014 0.000001 0.000000 0.005849 -0.216757 -0.234955 29 C 0.000000 -0.000000 -0.000009 -0.000674 -0.233172 0.612958 30 C 0.000006 0.000000 0.000015 0.000711 0.148624 -0.164329 31 C 0.000145 -0.000010 -0.000038 -0.010476 0.035045 0.119247 32 H -0.000007 0.000002 -0.000029 0.000296 0.000447 -0.000014 33 H 0.000008 0.000000 0.000002 -0.000053 -0.003031 -0.000447 34 H 0.000983 -0.000175 0.002557 -0.084139 -0.051258 0.000833 35 H -0.000086 0.000023 0.000159 -0.007026 -0.009356 -0.000736 36 H -0.015671 0.002761 -0.000436 0.001892 0.000033 0.000000 37 H 0.563124 -0.030881 0.004010 -0.008342 0.000013 -0.000000 38 H -0.030881 0.500131 -0.004397 0.004801 -0.000003 0.000000 39 H 0.004010 -0.004397 0.501637 -0.034033 -0.000096 0.000000 40 H -0.008342 0.004801 -0.034033 0.600303 0.003386 -0.000007 41 H 0.000013 -0.000003 -0.000096 0.003386 0.512978 -0.006626 42 H -0.000000 0.000000 0.000000 -0.000007 -0.006626 0.488192 43 H -0.000000 0.000000 -0.000000 0.000014 0.003907 -0.020412 44 H 0.000032 -0.000016 -0.000010 -0.000383 0.002605 0.000187 45 H -0.001519 0.000099 0.000023 -0.003500 -0.002369 -0.000215 46 H 0.000132 -0.000038 0.000418 -0.008518 -0.006890 -0.000060 47 H -0.000221 0.000025 -0.000118 0.004184 0.001688 0.000178 48 H -0.000042 0.000002 -0.000011 0.000623 0.003200 -0.000631 43 44 45 46 47 48 1 S 0.000184 -0.023409 -0.095572 0.011810 -0.028419 -0.016122 2 F -0.015783 -0.017596 -0.001664 -0.002020 0.002400 -0.002898 3 F 0.001656 -0.000001 -0.000106 -0.000030 -0.000111 -0.000463 4 O -0.000259 0.009820 -0.003890 0.006131 0.001712 0.000437 5 N -0.001740 -0.080917 0.037361 -0.003728 0.000792 0.001734 6 N -0.000729 0.003939 -0.005883 0.001812 -0.000358 -0.000923 7 N -0.000051 0.002574 0.007010 0.000003 0.000038 0.000222 8 N -0.000103 -0.001209 0.005622 0.018319 -0.010361 0.016931 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022140 -0.009208 -0.000603 0.000259 -0.000030 11 C 0.003275 -0.026075 0.029842 0.001062 -0.001024 -0.005202 12 C -0.005841 0.405356 0.456090 0.003694 -0.016889 -0.023976 13 C 0.019004 -0.046757 -0.186241 -0.115692 0.030455 -0.076048 14 C -0.006302 -0.186834 0.163060 0.072994 -0.077580 -0.132140 15 C 0.003680 0.033307 -0.047831 0.387255 0.505149 0.465948 16 C -0.012497 0.096907 -0.021959 -0.043348 0.039980 -0.012475 17 C 0.000067 0.037009 0.093092 -0.025546 0.046432 0.007528 18 C -0.000876 -0.109255 -0.051635 0.055589 -0.115980 0.019709 19 C 0.000000 0.000070 0.001481 -0.000490 0.000150 -0.000023 20 C -0.000039 -0.008248 0.016625 0.010107 -0.002898 0.000396 21 C -0.000022 -0.005391 0.018503 0.005857 -0.003401 0.001108 22 C -0.000001 -0.001446 0.005472 0.001447 0.000321 -0.000108 23 C 0.000001 0.000387 0.002165 0.001270 -0.000499 -0.000193 24 C 0.000023 0.001077 0.000067 -0.009838 0.001916 -0.000231 25 C 0.000086 0.002692 -0.035349 0.006221 -0.004926 -0.002546 26 C 0.001899 0.060265 -0.143002 -0.061024 0.042628 0.035459 27 C 0.088092 -0.009080 -0.002597 0.031347 0.000739 0.007058 28 C 0.103568 -0.018105 0.024900 0.003924 0.009371 -0.032114 29 C -0.213364 0.034326 -0.016055 0.004209 -0.001378 0.002887 30 C 0.804282 -0.076662 0.021590 -0.011889 -0.003620 0.048394 31 C -0.489831 0.271596 -0.115406 -0.023151 -0.029349 0.059848 32 H 0.000007 -0.000116 -0.000657 -0.000074 0.000022 0.000014 33 H 0.000461 -0.020207 0.003931 0.000294 -0.000363 -0.001343 34 H -0.001094 0.004264 -0.001709 0.025894 -0.014516 -0.008141 35 H -0.001523 -0.036463 0.031961 0.018054 -0.045063 -0.006254 36 H -0.000001 0.000616 0.001560 0.000199 0.000019 0.000407 37 H -0.000000 0.000032 -0.001519 0.000132 -0.000221 -0.000042 38 H 0.000000 -0.000016 0.000099 -0.000038 0.000025 0.000002 39 H -0.000000 -0.000010 0.000023 0.000418 -0.000118 -0.000011 40 H 0.000014 -0.000383 -0.003500 -0.008518 0.004184 0.000623 41 H 0.003907 0.002605 -0.002369 -0.006890 0.001688 0.003200 42 H -0.020412 0.000187 -0.000215 -0.000060 0.000178 -0.000631 43 H 0.496459 -0.001587 0.000537 -0.000125 0.000274 -0.000375 44 H -0.001587 0.566553 -0.072716 -0.002321 0.003970 0.000811 45 H 0.000537 -0.072716 0.590610 0.002424 -0.004694 0.000228 46 H -0.000125 -0.002321 0.002424 0.499374 -0.034582 -0.027822 47 H 0.000274 0.003970 -0.004694 -0.034582 0.557551 -0.023900 48 H -0.000375 0.000811 0.000228 -0.027822 -0.023900 0.542336 Mulliken charges: 1 1 S -0.337475 2 F -0.120783 3 F -0.179998 4 O -0.035756 5 N 0.212473 6 N -0.048257 7 N -0.195714 8 N 0.433407 9 N -0.238201 10 C -0.036708 11 C -0.151438 12 C -1.234589 13 C 0.379977 14 C -0.068259 15 C -0.799942 16 C 0.311082 17 C 0.020278 18 C -0.565464 19 C -1.825828 20 C 0.922926 21 C -0.394260 22 C -0.676895 23 C 2.214461 24 C -0.758157 25 C -0.017394 26 C 0.955434 27 C -0.076702 28 C -0.542580 29 C 0.130076 30 C -0.257174 31 C -0.940078 32 H 0.202043 33 H 0.227871 34 H 0.380493 35 H 0.262938 36 H 0.331730 37 H 0.132572 38 H 0.229072 39 H 0.241421 40 H 0.117875 41 H 0.232958 42 H 0.242577 43 H 0.245211 44 H 0.228579 45 H 0.309524 46 H 0.207948 47 H 0.169998 48 H 0.158729 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337475 2 F -0.120783 3 F -0.179998 4 O 0.344736 5 N 0.212473 6 N -0.048257 7 N -0.195714 8 N 0.433407 9 N -0.238201 10 C 0.165334 11 C 0.076433 12 C -0.696485 13 C 0.379977 14 C 0.194679 15 C -0.263267 16 C 0.311082 17 C 0.352008 18 C -0.565464 19 C -1.825828 20 C 0.922926 21 C -0.261689 22 C -0.447824 23 C 2.214461 24 C -0.516736 25 C 0.100482 26 C 0.955434 27 C 0.156257 28 C -0.542580 29 C 0.372653 30 C -0.011963 31 C -0.940078 APT charges: 1 1 S -0.153051 2 F -0.688532 3 F -0.722606 4 O -0.916429 5 N -0.348922 6 N -0.322874 7 N -0.642376 8 N -0.740185 9 N -0.659397 10 C 0.298600 11 C 0.395737 12 C 0.308914 13 C 0.651465 14 C 0.016626 15 C -0.002990 16 C 0.466409 17 C -0.053421 18 C 0.125355 19 C 0.562940 20 C 0.379530 21 C -0.225325 22 C 0.074488 23 C -0.164469 24 C 0.094838 25 C -0.238298 26 C -0.038579 27 C -0.154184 28 C 0.734262 29 C -0.106461 30 C -0.064241 31 C 0.586367 32 H 0.082748 33 H 0.113604 34 H 0.535888 35 H 0.019461 36 H 0.127000 37 H 0.066147 38 H 0.070653 39 H 0.070892 40 H 0.095094 41 H 0.147512 42 H 0.095936 43 H 0.090556 44 H 0.024616 45 H 0.012279 46 H 0.016021 47 H -0.007755 48 H -0.013844 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.153051 2 F -0.688532 3 F -0.722606 4 O -0.380540 5 N -0.348922 6 N -0.322874 7 N -0.642376 8 N -0.740185 9 N -0.659397 10 C 0.381348 11 C 0.509340 12 C 0.345809 13 C 0.651465 14 C 0.036087 15 C -0.008567 16 C 0.466409 17 C 0.073579 18 C 0.125355 19 C 0.562940 20 C 0.379530 21 C -0.159178 22 C 0.145141 23 C -0.164469 24 C 0.165730 25 C -0.143204 26 C -0.038579 27 C -0.006672 28 C 0.734262 29 C -0.010525 30 C 0.026315 31 C 0.586367 Electronic spatial extent (au): = 100268.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7450 Y= 0.8618 Z= -3.0712 Tot= 12.1705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.4172 YY= -200.9802 ZZ= -236.8583 XY= -94.6564 XZ= -87.1094 YZ= -2.8766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3347 YY= 13.7717 ZZ= -22.1064 XY= -94.6564 XZ= -87.1094 YZ= -2.8766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.3549 YYY= -5274.1050 ZZZ= -3979.1314 XYY= -984.6967 XXY= -1717.6233 XXZ= -1232.7878 XZZ= -985.5610 YZZ= -1544.6839 YYZ= -1200.6925 XYZ= -527.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4162.2613 YYYY= -97461.0144 ZZZZ= -60238.9372 XXXY= -2224.2270 XXXZ= -2829.9018 YYYX= -11605.4996 YYYZ= -27623.1529 ZZZX= -12317.8672 ZZZY= -23882.0786 XXYY= -16560.9844 XXZZ= -11088.5839 YYZZ= -21820.5388 XXYZ= -8491.8174 YYXZ= -4697.6134 ZZXY= -5155.1507 N-N= 3.100885341336D+03 E-N=-1.040955462733D+04 KE= 1.789684291638D+03 Exact polarizability: 447.849 -66.412 327.146 46.651 -90.928 475.986 Approx polarizability: 564.066 -97.720 379.873 37.055 -92.651 540.208 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4842 -0.0003 0.0013 0.0017 0.7286 4.1845 Low frequencies --- 13.7404 19.1544 25.1590 Diagonal vibrational polarizability: 95.6989541 92.0585262 110.2200407 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 -- 13.5731 19.1116 25.0796 Red. masses -- 8.9823 3.7628 6.9471 Frc consts -- 0.0010 0.0008 0.0026 IR Inten -- 0.3111 0.0856 0.3467 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.07 0.00 -0.01 -0.01 -0.02 0.06 0.04 2 9 0.01 0.08 0.06 -0.01 -0.02 -0.01 -0.02 -0.02 -0.11 3 9 -0.07 0.05 -0.05 0.02 0.03 0.01 0.05 -0.13 0.06 4 8 -0.04 -0.07 -0.06 -0.00 -0.00 -0.00 -0.04 0.07 0.06 5 7 0.07 -0.12 0.06 -0.02 -0.01 0.02 -0.05 0.02 0.05 6 7 0.04 -0.20 0.08 -0.04 -0.01 0.04 -0.19 0.08 0.22 7 7 0.17 -0.20 0.12 -0.01 -0.01 0.04 0.10 -0.10 0.12 8 7 -0.03 -0.01 -0.04 -0.00 -0.02 -0.02 -0.03 0.04 -0.01 9 7 0.09 0.28 0.05 0.00 0.01 -0.01 0.10 -0.01 -0.16 10 6 0.10 -0.24 0.12 -0.03 -0.01 0.05 -0.10 -0.00 0.26 11 6 0.14 -0.13 0.09 -0.00 -0.01 0.02 0.12 -0.09 -0.01 12 6 0.02 -0.06 0.02 -0.02 -0.01 -0.00 -0.08 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.04 0.04 0.00 14 6 -0.04 -0.01 -0.04 -0.00 -0.02 -0.01 -0.04 0.04 0.01 15 6 -0.07 0.02 -0.07 0.01 -0.01 -0.02 -0.04 0.03 0.02 16 6 -0.04 -0.04 -0.05 -0.01 -0.02 -0.01 -0.04 0.05 0.01 17 6 -0.05 -0.10 -0.06 0.01 0.01 -0.00 -0.00 0.05 0.02 18 6 -0.04 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.04 -0.00 19 6 0.06 0.22 0.03 0.00 0.01 -0.01 0.08 0.00 -0.12 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.01 0.03 -0.03 21 6 -0.03 0.02 -0.03 0.11 0.22 0.03 0.02 -0.03 -0.03 22 6 -0.00 0.09 -0.01 0.11 0.22 0.03 0.05 -0.04 -0.06 23 6 0.03 0.15 0.01 0.01 0.01 -0.01 0.05 0.01 -0.09 24 6 0.04 0.14 0.01 -0.10 -0.20 -0.05 0.04 0.06 -0.09 25 6 0.01 0.07 -0.01 -0.09 -0.20 -0.05 0.01 0.07 -0.06 26 6 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 27 6 -0.05 0.01 -0.03 0.01 0.01 0.00 0.01 -0.04 0.03 28 6 -0.05 0.06 -0.02 0.01 0.02 0.01 0.04 -0.10 0.02 29 6 -0.03 0.11 0.02 0.01 0.02 0.00 0.05 -0.13 -0.04 30 6 -0.01 0.12 0.04 0.01 0.00 -0.00 0.03 -0.10 -0.08 31 6 -0.01 0.07 0.03 -0.00 -0.00 -0.01 0.00 -0.04 -0.06 32 1 0.10 -0.31 0.14 -0.04 -0.01 0.07 -0.17 0.02 0.39 33 1 0.18 -0.07 0.08 0.01 -0.02 0.01 0.26 -0.15 -0.15 34 1 -0.03 -0.06 -0.05 -0.00 -0.01 -0.00 -0.07 0.06 0.05 35 1 -0.03 0.02 -0.02 -0.01 -0.02 -0.02 -0.04 0.04 0.00 36 1 -0.06 -0.13 -0.07 0.01 0.00 -0.00 0.01 0.06 0.03 37 1 -0.05 -0.02 -0.05 0.20 0.40 0.05 0.02 -0.07 -0.01 38 1 -0.01 0.09 -0.01 0.19 0.39 0.06 0.06 -0.08 -0.06 39 1 0.06 0.18 0.02 -0.18 -0.37 -0.08 0.04 0.10 -0.11 40 1 0.02 0.07 -0.01 -0.18 -0.36 -0.08 0.00 0.11 -0.06 41 1 -0.06 -0.03 -0.06 0.01 0.01 0.01 -0.00 -0.02 0.07 42 1 -0.03 0.15 0.03 0.02 0.02 0.01 0.07 -0.17 -0.05 43 1 -0.00 0.16 0.08 0.00 0.00 -0.00 0.04 -0.12 -0.12 44 1 0.06 -0.01 0.03 -0.02 -0.01 -0.01 -0.04 0.09 -0.13 45 1 -0.00 -0.09 0.01 -0.03 -0.02 -0.00 -0.18 0.11 -0.04 46 1 -0.09 -0.01 -0.09 0.01 -0.01 -0.01 -0.04 0.04 0.01 47 1 -0.08 0.04 -0.08 0.01 -0.02 -0.02 -0.04 0.03 0.03 48 1 -0.06 0.05 -0.06 0.01 -0.01 -0.02 -0.06 0.03 0.01 4 5 6 A A A Frequencies -- 32.8068 34.0341 46.3083 Red. masses -- 7.3921 10.9661 7.5472 Frc consts -- 0.0047 0.0075 0.0095 IR Inten -- 2.2901 0.8466 0.8431 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.05 -0.02 -0.02 0.09 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.23 -0.10 0.03 -0.02 0.01 3 9 -0.09 0.15 -0.12 0.24 0.36 0.18 -0.00 -0.01 -0.04 4 8 0.06 0.05 -0.08 -0.07 -0.06 0.00 0.01 -0.10 -0.05 5 7 0.01 -0.02 0.01 -0.01 -0.06 -0.07 -0.04 -0.09 0.05 6 7 -0.10 0.04 0.14 0.01 -0.09 -0.09 0.02 -0.18 -0.03 7 7 0.10 -0.11 0.04 0.06 -0.16 -0.16 -0.16 0.10 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.01 0.02 -0.04 -0.11 -0.06 9 7 -0.15 -0.13 0.13 0.05 -0.00 -0.07 0.04 0.06 -0.04 10 6 -0.04 -0.02 0.15 0.05 -0.14 -0.15 -0.05 -0.06 0.07 11 6 0.13 -0.11 -0.05 0.02 -0.11 -0.11 -0.15 0.08 0.20 12 6 -0.01 -0.00 -0.05 -0.03 -0.02 -0.03 -0.01 -0.12 0.01 13 6 0.02 0.00 -0.06 -0.06 -0.05 -0.00 0.01 -0.09 -0.04 14 6 0.07 -0.06 -0.04 -0.07 -0.02 0.03 0.01 -0.10 -0.06 15 6 0.14 -0.09 -0.00 -0.10 -0.03 0.05 0.05 -0.13 -0.03 16 6 0.08 -0.02 -0.02 -0.05 0.01 0.04 -0.01 -0.04 -0.05 17 6 0.08 0.09 -0.00 -0.00 0.09 0.08 0.05 0.24 0.04 18 6 0.08 0.05 0.00 -0.03 0.03 0.04 -0.00 0.04 -0.01 19 6 -0.10 -0.08 0.10 0.04 0.00 -0.04 0.02 0.04 -0.04 20 6 0.05 0.04 0.03 -0.02 0.02 0.02 -0.02 0.01 -0.02 21 6 -0.00 0.02 0.02 -0.00 -0.02 0.02 -0.02 -0.03 -0.02 22 6 -0.05 -0.01 0.04 0.01 -0.03 -0.00 -0.01 -0.02 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.01 -0.02 0.00 0.02 -0.03 24 6 0.02 -0.00 0.09 0.00 0.04 -0.02 0.00 0.04 -0.03 25 6 0.06 0.03 0.07 -0.01 0.05 0.00 -0.01 0.04 -0.02 26 6 -0.03 0.01 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.02 27 6 -0.03 0.07 -0.09 0.06 0.10 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.09 -0.09 0.13 0.19 0.10 0.01 -0.01 -0.03 29 6 -0.14 0.04 -0.06 0.10 0.12 0.06 0.02 0.02 -0.00 30 6 -0.14 -0.02 -0.03 0.00 -0.04 -0.01 0.02 0.02 0.01 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.00 32 1 -0.09 0.01 0.25 0.07 -0.18 -0.18 -0.03 -0.10 0.04 33 1 0.23 -0.17 -0.16 0.02 -0.11 -0.11 -0.21 0.17 0.30 34 1 0.10 0.05 -0.07 -0.08 -0.05 0.01 0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.01 0.03 0.01 -0.12 -0.10 36 1 0.08 0.13 0.01 0.02 0.14 0.10 0.08 0.40 0.09 37 1 -0.01 0.03 -0.01 -0.01 -0.05 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.03 0.03 0.02 -0.06 -0.00 -0.02 -0.05 -0.03 39 1 0.03 -0.01 0.12 0.01 0.07 -0.04 0.01 0.07 -0.03 40 1 0.11 0.05 0.08 -0.02 0.07 0.00 -0.00 0.06 -0.02 41 1 0.01 0.11 -0.11 0.08 0.17 0.11 0.00 -0.07 -0.06 42 1 -0.19 0.05 -0.06 0.16 0.18 0.08 0.02 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.02 -0.10 -0.05 0.03 0.04 0.03 44 1 0.00 0.01 -0.08 -0.01 -0.01 -0.05 -0.02 -0.13 0.03 45 1 -0.05 -0.00 -0.06 -0.04 0.01 -0.02 -0.01 -0.17 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.05 0.05 0.04 -0.12 0.03 47 1 0.16 -0.12 0.00 -0.12 -0.01 0.05 0.04 -0.12 -0.06 48 1 0.15 -0.12 -0.01 -0.10 -0.04 0.04 0.11 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.7082 66.5713 77.6472 Red. masses -- 8.3207 5.8405 5.9609 Frc consts -- 0.0169 0.0153 0.0212 IR Inten -- 2.5078 0.4330 0.5496 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.15 0.03 -0.02 -0.02 -0.00 0.07 0.01 0.09 2 9 0.03 0.03 0.07 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.06 0.19 0.09 -0.11 0.08 0.05 -0.06 -0.03 -0.02 7 7 0.03 -0.05 -0.16 -0.07 -0.08 -0.13 -0.03 0.01 0.04 8 7 -0.04 -0.15 -0.04 -0.01 -0.01 0.00 0.04 -0.05 -0.05 9 7 0.13 0.32 0.09 -0.04 -0.14 -0.07 -0.09 0.01 0.24 10 6 -0.04 0.14 -0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.12 -0.17 -0.04 -0.15 -0.14 -0.03 0.03 0.00 12 6 0.03 -0.01 0.02 -0.03 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.02 -0.01 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.02 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.05 -0.01 -0.00 0.02 -0.11 -0.01 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.01 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.03 0.01 0.05 0.02 0.09 -0.06 -0.04 19 6 0.05 0.13 0.04 -0.01 -0.05 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.19 -0.04 0.03 0.09 0.03 0.10 -0.06 -0.04 21 6 -0.09 -0.18 -0.04 0.04 0.08 0.03 0.06 -0.04 -0.04 22 6 -0.06 -0.11 -0.02 0.03 0.05 0.01 0.02 -0.03 0.00 23 6 -0.03 -0.06 -0.00 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.09 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.03 0.03 0.11 0.02 0.12 -0.07 0.01 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.02 -0.05 -0.04 -0.03 28 6 -0.01 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.05 0.03 0.10 0.16 0.08 0.09 0.07 -0.02 30 6 0.01 0.05 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.02 0.03 0.05 0.06 0.08 0.05 0.00 0.05 -0.07 32 1 -0.09 0.24 0.05 -0.14 0.15 0.03 -0.06 -0.05 0.05 33 1 0.12 -0.26 -0.28 0.01 -0.26 -0.22 -0.01 0.06 0.00 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.09 -0.03 -0.06 35 1 0.03 -0.02 -0.01 -0.02 -0.10 -0.06 -0.08 0.11 0.12 36 1 -0.01 0.09 0.01 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.10 -0.19 -0.05 0.04 0.07 0.04 0.05 -0.03 -0.07 38 1 -0.05 -0.07 -0.01 0.03 0.02 0.01 -0.02 -0.01 -0.00 39 1 -0.05 -0.12 -0.00 0.03 0.09 -0.00 0.10 -0.06 0.10 40 1 -0.10 -0.24 -0.04 0.03 0.13 0.02 0.16 -0.08 0.02 41 1 -0.00 -0.02 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.07 0.04 0.15 0.25 0.11 0.15 0.11 -0.01 43 1 0.01 0.07 0.08 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.04 0.06 -0.07 -0.12 0.04 -0.04 0.04 -0.10 45 1 0.08 -0.01 0.02 0.02 -0.10 0.01 -0.09 0.04 -0.07 46 1 0.05 -0.01 0.00 0.01 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.02 -0.01 0.01 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.06 -0.01 -0.00 0.06 -0.12 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 87.8089 107.2782 142.3745 Red. masses -- 5.2658 5.8586 5.9989 Frc consts -- 0.0239 0.0397 0.0716 IR Inten -- 0.0247 0.1842 4.8366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.10 0.03 -0.01 -0.01 -0.10 0.05 0.10 -0.01 3 9 0.01 0.07 -0.06 -0.01 -0.00 -0.09 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.07 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.10 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.16 0.08 0.03 0.06 0.09 -0.03 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.04 -0.09 0.01 9 7 -0.00 -0.02 -0.03 0.17 0.06 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.02 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.02 0.04 0.08 -0.00 -0.05 -0.03 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.07 -0.01 0.05 -0.11 0.17 -0.13 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.02 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.10 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 -0.00 -0.04 -0.08 0.05 -0.06 0.01 0.16 24 6 -0.01 0.03 -0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.03 -0.05 -0.04 -0.07 -0.10 0.03 0.05 -0.02 28 6 0.00 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.00 -0.01 0.08 0.15 -0.03 -0.03 -0.07 -0.06 30 6 -0.02 -0.04 0.01 0.08 0.14 -0.04 -0.02 -0.05 -0.05 31 6 0.00 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.05 0.10 -0.01 -0.05 -0.05 33 1 0.10 -0.13 -0.09 0.07 0.13 -0.00 -0.06 -0.03 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.04 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 0.00 0.02 0.06 0.11 36 1 -0.03 -0.04 -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 0.08 -0.10 0.03 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.00 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.04 0.03 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.05 0.03 0.12 0.22 -0.01 -0.04 -0.08 -0.07 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.04 45 1 0.22 -0.11 -0.01 -0.09 0.11 -0.13 -0.02 -0.06 0.01 46 1 -0.29 -0.04 -0.07 0.05 -0.08 0.25 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.05 -0.10 0.20 -0.09 0.10 -0.11 48 1 -0.24 0.10 0.00 0.07 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7881 156.9571 169.5804 Red. masses -- 8.3389 7.8743 7.2779 Frc consts -- 0.1088 0.1143 0.1233 IR Inten -- 8.8753 2.3358 1.9709 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 0.04 0.19 -0.04 -0.20 0.08 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -0.14 0.21 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.03 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.02 0.06 -0.01 -0.08 0.14 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.06 -0.04 -0.02 0.04 0.06 0.04 -0.01 0.06 0.01 8 7 0.03 0.16 0.05 -0.10 -0.20 -0.03 0.02 -0.01 -0.03 9 7 -0.00 0.13 0.10 -0.06 -0.22 -0.06 0.07 0.03 -0.04 10 6 -0.05 -0.01 0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.05 -0.07 -0.01 0.07 0.04 -0.03 0.05 -0.07 0.00 12 6 -0.00 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.00 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.01 -0.10 0.10 0.11 -0.10 0.11 0.15 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.04 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.04 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 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 0.03 0.04 0.01 21 6 0.03 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.10 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.06 0.10 0.20 0.07 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.06 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.02 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.01 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.00 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.20 -0.11 -0.03 -0.07 -0.07 0.03 0.01 0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.04 -0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 -0.02 0.03 -0.05 -0.12 0.09 -0.06 32 1 -0.05 0.02 -0.00 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.09 0.04 -0.04 0.02 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.01 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.04 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.09 -0.16 -0.01 0.06 0.10 0.02 37 1 0.05 0.01 0.01 -0.04 -0.07 -0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 0.09 0.22 0.06 -0.07 -0.03 0.01 39 1 -0.04 -0.11 -0.07 0.10 0.19 0.08 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.01 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.14 -0.31 -0.14 -0.03 -0.09 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.21 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.09 0.09 0.05 0.06 -0.06 0.08 -0.01 0.27 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.14 0.10 46 1 -0.07 -0.14 0.26 0.11 -0.07 0.27 0.20 0.03 0.01 47 1 -0.07 -0.02 0.06 0.10 -0.11 0.07 0.19 -0.14 -0.09 48 1 0.12 -0.20 0.07 0.22 -0.20 0.09 0.18 -0.05 -0.04 16 17 18 A A A Frequencies -- 185.1313 203.5835 217.4557 Red. masses -- 4.9013 2.8502 1.5113 Frc consts -- 0.0990 0.0696 0.0421 IR Inten -- 1.2972 6.1414 0.5161 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 -0.05 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.07 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.18 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.00 -0.02 7 7 -0.07 -0.10 -0.08 -0.00 0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.07 -0.01 0.13 0.01 -0.00 0.04 10 6 0.01 -0.02 -0.05 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.10 0.15 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.04 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.07 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.06 0.07 0.05 -0.00 0.06 0.03 18 6 -0.03 -0.04 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.08 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.02 -0.05 0.00 -0.05 -0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.10 0.02 -0.01 0.04 22 6 0.03 0.02 0.01 0.11 -0.04 0.02 0.03 -0.03 0.02 23 6 0.04 0.04 0.00 0.09 -0.02 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.00 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.13 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.03 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 0.00 -0.15 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.00 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.13 0.06 0.01 0.11 0.05 37 1 -0.00 -0.03 0.01 0.05 -0.09 0.17 0.03 -0.02 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 -0.00 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.13 0.27 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.10 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.28 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.28 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.54 0.02 -0.06 19 20 21 A A A Frequencies -- 225.4503 251.3566 272.9272 Red. masses -- 5.5110 6.1535 7.5423 Frc consts -- 0.1650 0.2291 0.3310 IR Inten -- 2.9556 0.2195 0.9459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.16 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.12 -0.01 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.11 -0.04 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.03 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.02 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.10 -0.08 15 6 0.15 0.01 -0.05 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.03 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.06 -0.00 0.10 -0.03 -0.03 -0.04 -0.09 0.00 -0.13 18 6 0.03 -0.00 -0.04 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 -0.00 0.03 0.14 -0.07 0.16 20 6 0.07 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.08 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.02 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.03 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 0.07 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.07 -0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.10 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.08 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 0.00 0.16 -0.06 -0.08 -0.07 -0.13 -0.07 -0.17 37 1 0.01 0.11 -0.12 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.15 0.02 -0.02 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.02 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.17 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.02 44 1 0.01 0.04 0.05 -0.02 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.28 -0.18 0.11 0.09 -0.06 0.18 0.16 0.06 47 1 0.35 -0.29 0.04 0.10 -0.14 0.15 0.17 0.00 -0.22 48 1 -0.08 0.04 -0.04 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9468 284.1056 290.3858 Red. masses -- 5.5468 6.8619 4.6600 Frc consts -- 0.2598 0.3263 0.2315 IR Inten -- 0.1998 1.2795 5.0333 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 -0.00 -0.11 -0.01 -0.03 -0.02 -0.11 2 9 -0.00 -0.00 -0.01 0.01 -0.01 0.04 0.00 0.03 -0.05 3 9 0.01 0.03 -0.01 0.01 -0.03 0.02 -0.03 0.02 -0.08 4 8 0.04 0.10 0.06 -0.08 -0.19 -0.15 -0.01 0.15 0.19 5 7 0.05 -0.16 -0.05 -0.08 0.23 0.07 0.07 -0.07 0.03 6 7 0.03 -0.09 -0.03 -0.07 0.13 0.04 0.11 -0.00 0.02 7 7 -0.10 -0.00 0.02 0.15 -0.00 -0.03 -0.03 0.02 -0.01 8 7 0.06 0.17 0.06 0.03 0.02 0.00 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.06 -0.08 -0.04 0.04 -0.06 0.03 10 6 -0.06 0.02 0.02 0.07 -0.03 -0.03 0.04 0.06 -0.00 11 6 -0.04 -0.13 -0.03 0.05 0.19 0.04 0.00 -0.07 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 -0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.01 0.03 0.01 -0.03 -0.04 -0.01 -0.04 -0.04 -0.03 15 6 0.10 0.14 -0.12 -0.03 -0.10 0.04 -0.17 -0.16 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.10 0.21 0.09 0.02 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.02 0.16 0.01 0.03 0.14 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -0.14 -0.04 0.01 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.18 0.02 0.05 0.16 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.06 -0.14 -0.04 0.02 -0.06 0.01 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.17 -0.07 0.04 0.13 -0.02 33 1 -0.05 -0.19 -0.04 0.07 0.28 0.05 -0.04 -0.11 0.03 34 1 0.05 0.13 0.08 -0.04 -0.13 -0.10 -0.11 0.07 0.14 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.10 0.04 0.08 0.14 0.30 0.12 0.03 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.13 -0.23 -0.07 -0.01 -0.09 -0.04 38 1 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.00 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.10 -0.23 -0.06 -0.10 -0.21 -0.05 0.04 -0.10 0.01 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.08 0.02 0.06 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.08 0.05 0.03 46 1 0.04 0.07 -0.05 0.01 -0.05 0.02 -0.14 -0.13 0.08 47 1 0.03 0.15 -0.38 0.01 -0.13 0.15 -0.12 -0.14 0.42 48 1 0.31 0.28 -0.08 -0.13 -0.16 0.02 -0.39 -0.34 0.08 25 26 27 A A A Frequencies -- 314.4423 338.6615 376.9450 Red. masses -- 7.3734 8.6483 4.1645 Frc consts -- 0.4295 0.5844 0.3486 IR Inten -- 5.4651 5.6782 4.8214 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.13 0.18 -0.20 0.28 -0.01 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.30 0.24 -0.23 -0.23 0.15 -0.16 -0.02 0.00 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.07 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.00 -0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.02 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 0.02 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.06 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 -0.06 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.02 -0.06 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.10 0.04 0.05 0.01 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.06 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.19 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.06 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.06 0.00 0.17 0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 0.05 0.29 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.00 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.36 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.33 -0.15 0.10 46 1 -0.08 -0.07 -0.15 0.01 0.02 0.18 0.10 0.23 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.05 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.17 28 29 30 A A A Frequencies -- 387.2797 394.1355 403.5024 Red. masses -- 4.2812 2.7697 6.5883 Frc consts -- 0.3783 0.2535 0.6320 IR Inten -- 3.9562 3.7032 10.4610 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.10 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.11 0.23 4 8 0.02 -0.07 -0.04 -0.03 0.08 0.01 -0.00 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.03 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.13 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.03 0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.02 22 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.01 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.03 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.11 -0.17 28 6 0.06 0.13 0.03 0.07 0.05 0.04 -0.12 0.14 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.09 0.15 -0.24 30 6 -0.09 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.01 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.03 -0.07 -0.04 0.00 0.09 0.02 -0.26 -0.15 0.21 35 1 0.06 0.14 0.09 -0.06 -0.04 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.00 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.02 0.05 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.02 0.00 -0.03 -0.03 -0.02 39 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.04 0.03 0.03 40 1 0.06 0.02 -0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.02 41 1 0.02 0.03 -0.02 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 0.12 0.29 0.09 0.17 0.19 0.09 -0.15 0.20 -0.23 43 1 -0.13 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.09 -0.41 -0.14 -0.13 0.56 -0.06 -0.15 0.21 45 1 -0.33 0.18 -0.11 0.47 -0.28 0.13 0.24 -0.15 0.05 46 1 0.08 0.16 0.14 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.08 -0.02 -0.02 -0.06 -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 -- 407.2044 438.5656 463.7012 Red. masses -- 2.9191 5.5465 12.8487 Frc consts -- 0.2852 0.6285 1.6277 IR Inten -- 0.1310 2.7812 1.4790 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.03 -0.08 0.00 -0.02 0.01 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.40 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.02 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.04 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.01 0.02 0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 -0.00 0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.11 0.08 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 0.10 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.11 -0.02 0.16 -0.00 -0.02 0.00 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.05 -0.01 20 6 0.00 0.00 0.00 0.06 -0.14 -0.12 -0.02 -0.06 -0.00 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.00 0.09 -0.06 0.02 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.02 -0.00 24 6 -0.09 -0.18 -0.03 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.03 0.16 -0.04 -0.09 -0.00 -0.01 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.25 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.19 0.08 -0.21 -0.08 0.08 35 1 0.00 -0.01 -0.01 -0.05 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.24 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.22 -0.05 0.04 0.08 0.02 39 1 -0.20 -0.41 -0.07 0.20 0.07 0.15 0.04 0.08 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.01 0.03 0.01 41 1 0.00 0.00 -0.01 0.02 0.06 0.06 -0.14 0.08 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.03 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.02 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.02 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.00 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.03 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.1407 482.0449 535.6717 Red. masses -- 5.3910 3.2718 6.7635 Frc consts -- 0.7021 0.4479 1.1435 IR Inten -- 0.4525 6.4516 9.1397 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.04 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.12 0.05 -0.01 -0.01 0.03 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.02 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.08 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.10 0.17 20 6 0.17 0.26 0.02 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.03 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.18 22 6 -0.09 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.03 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.03 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.04 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.04 0.01 -0.00 -0.02 -0.08 -0.06 0.24 0.27 0.12 35 1 -0.01 -0.01 0.13 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.16 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.05 -0.12 38 1 -0.23 -0.40 -0.10 -0.02 -0.03 -0.01 -0.20 0.14 -0.20 39 1 -0.16 -0.46 -0.04 0.00 -0.04 0.01 -0.19 0.13 -0.19 40 1 0.01 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.09 0.03 -0.27 -0.47 -0.17 0.06 0.03 -0.15 42 1 -0.02 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.03 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.04 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.02 -0.04 -0.08 -0.05 0.02 0.03 0.03 47 1 0.01 0.03 -0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.09 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.3531 568.5712 570.8673 Red. masses -- 4.8348 4.3316 3.4371 Frc consts -- 0.8317 0.8250 0.6600 IR Inten -- 20.1137 12.9327 17.5610 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.04 -0.04 -0.00 0.01 0.01 -0.01 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.06 -0.02 -0.01 -0.03 3 9 0.08 -0.05 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.13 -0.04 0.06 0.02 0.01 0.06 0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 6 7 0.01 -0.02 -0.02 0.00 0.03 0.03 -0.00 0.04 0.04 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.00 0.02 0.00 -0.02 -0.01 9 7 -0.07 0.06 -0.06 -0.05 -0.08 -0.03 0.03 0.05 0.00 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.04 12 6 -0.06 0.08 0.09 0.04 -0.08 -0.09 0.03 -0.10 -0.10 13 6 -0.06 0.02 0.08 -0.02 -0.00 -0.13 -0.04 -0.07 -0.07 14 6 -0.09 -0.02 0.02 -0.05 0.05 -0.08 -0.09 0.01 0.05 15 6 -0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.06 0.04 16 6 -0.04 -0.06 -0.01 0.02 0.11 0.00 -0.03 -0.05 0.01 17 6 0.03 -0.01 -0.05 -0.02 0.06 0.06 -0.00 -0.03 -0.02 18 6 0.05 0.00 0.00 -0.06 -0.09 0.01 0.02 0.04 0.00 19 6 -0.06 0.01 -0.08 0.09 0.24 0.05 -0.09 -0.14 -0.00 20 6 0.05 -0.04 0.05 -0.04 -0.10 -0.01 0.03 0.07 0.02 21 6 0.02 -0.04 0.07 0.04 0.06 0.02 -0.02 -0.04 -0.00 22 6 0.03 -0.01 0.08 -0.01 -0.05 0.00 0.02 0.02 -0.00 23 6 -0.02 0.02 -0.01 -0.08 -0.16 -0.03 0.06 0.10 0.01 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 0.02 0.02 -0.00 25 6 0.05 -0.05 0.03 0.05 0.07 0.01 -0.02 -0.04 -0.00 26 6 0.08 -0.07 0.11 0.05 -0.06 -0.05 -0.03 -0.11 -0.05 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.01 -0.04 -0.02 28 6 -0.04 0.02 -0.13 0.03 0.07 0.02 0.10 0.18 0.06 29 6 -0.08 0.07 -0.04 -0.07 -0.01 0.06 -0.05 -0.05 0.01 30 6 0.03 -0.08 0.20 -0.03 -0.00 0.09 -0.00 0.01 0.03 31 6 0.07 -0.14 0.14 0.05 0.02 0.06 0.07 0.11 0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.03 0.04 0.06 -0.03 0.06 0.07 34 1 0.27 0.28 0.06 -0.01 0.27 0.14 0.10 0.28 0.16 35 1 -0.11 -0.03 0.04 -0.06 0.04 -0.08 -0.09 0.03 0.08 36 1 0.03 -0.05 -0.05 -0.04 0.13 0.06 -0.01 -0.03 -0.03 37 1 0.01 -0.04 0.05 0.17 0.31 0.06 -0.11 -0.22 -0.02 38 1 0.09 -0.04 0.09 0.10 0.15 0.04 -0.05 -0.14 -0.03 39 1 0.08 -0.03 0.08 0.09 0.14 0.04 -0.05 -0.12 -0.03 40 1 0.03 -0.04 0.02 0.16 0.31 0.06 -0.11 -0.21 -0.04 41 1 0.14 0.08 -0.25 0.05 -0.11 -0.08 -0.08 -0.21 -0.08 42 1 -0.27 0.25 -0.01 -0.20 -0.11 0.02 -0.25 -0.37 -0.10 43 1 -0.05 -0.03 0.41 -0.12 -0.10 0.11 -0.13 -0.20 -0.03 44 1 -0.03 0.10 0.07 -0.02 -0.08 0.11 -0.01 -0.11 0.03 45 1 -0.06 0.14 0.12 0.16 -0.26 -0.14 0.10 -0.22 -0.13 46 1 0.03 0.06 0.06 0.03 0.06 0.05 0.07 0.16 0.11 47 1 0.02 -0.07 -0.05 0.02 -0.04 -0.03 0.06 -0.05 -0.07 48 1 0.04 -0.01 0.01 0.04 -0.06 -0.04 0.10 0.09 0.05 40 41 42 A A A Frequencies -- 575.4075 582.1132 601.4833 Red. masses -- 6.1376 4.7454 1.3192 Frc consts -- 1.1973 0.9474 0.2812 IR Inten -- 0.6799 3.9963 168.2221 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.04 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.03 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.06 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.05 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.02 0.11 0.02 -0.06 -0.05 -0.00 0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.02 13 6 -0.03 -0.06 0.07 -0.03 -0.07 0.10 0.03 0.00 -0.01 14 6 -0.03 -0.06 0.11 -0.03 -0.06 0.13 -0.01 0.02 -0.02 15 6 0.01 0.03 0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 -0.01 -0.08 0.03 -0.02 -0.11 0.02 -0.01 -0.07 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.01 -0.00 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.01 -0.00 19 6 0.34 0.01 -0.33 -0.06 0.15 0.20 -0.00 0.01 0.00 20 6 0.02 -0.07 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.03 0.05 -0.00 -0.00 0.01 22 6 -0.11 0.02 0.15 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.11 -0.06 0.09 -0.01 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.07 -0.02 -0.08 0.01 -0.00 0.00 25 6 0.03 0.02 -0.06 -0.04 0.03 0.07 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.01 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 -0.06 0.01 0.00 -0.08 0.02 0.01 0.00 0.00 0.01 28 6 0.06 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.00 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.08 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.07 -0.00 0.02 0.06 -0.01 -0.02 0.01 -0.02 32 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 34 1 0.14 0.06 0.05 0.11 -0.08 -0.03 0.31 0.75 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.15 -0.01 0.03 0.01 36 1 0.04 -0.09 -0.05 0.15 -0.16 -0.09 0.00 -0.05 -0.01 37 1 0.07 0.20 -0.18 0.09 0.23 0.18 0.01 0.01 0.01 38 1 -0.17 0.22 0.15 0.25 0.18 -0.05 0.02 0.02 0.01 39 1 -0.06 0.12 0.26 0.14 0.23 -0.14 0.01 0.01 0.00 40 1 0.24 0.08 -0.02 -0.02 0.30 0.10 0.00 0.01 0.00 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.01 0.03 0.03 42 1 -0.05 -0.22 -0.12 -0.04 -0.23 -0.14 0.10 0.08 0.03 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.11 0.01 0.02 -0.06 44 1 0.00 -0.01 -0.06 0.00 0.00 -0.08 0.02 -0.04 -0.05 45 1 -0.06 0.08 0.04 -0.10 0.13 0.07 -0.01 0.00 -0.02 46 1 0.02 0.04 -0.02 0.03 0.05 -0.01 0.01 0.04 0.08 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.00 0.01 0.05 48 1 0.05 0.16 0.07 0.05 0.17 0.08 -0.00 -0.06 -0.00 43 44 45 A A A Frequencies -- 624.2070 636.0748 648.6983 Red. masses -- 3.4954 5.3665 4.1921 Frc consts -- 0.8024 1.2793 1.0394 IR Inten -- 6.3635 4.3820 8.1416 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.00 0.12 -0.05 -0.02 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.16 0.08 -0.02 -0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.03 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.02 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.03 0.03 0.05 -0.05 0.04 0.09 -0.03 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.06 0.12 0.06 0.08 -0.03 14 6 0.10 -0.06 0.03 -0.11 0.05 -0.08 0.15 0.05 -0.07 15 6 0.00 -0.06 -0.07 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.22 0.10 -0.15 0.14 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.18 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.03 -0.00 -0.02 0.01 0.03 20 6 0.01 0.05 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.04 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.03 -0.03 0.00 -0.11 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.01 -0.13 0.03 0.01 0.03 -0.08 -0.02 28 6 0.03 0.06 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.01 -0.02 -0.02 0.06 -0.05 -0.12 -0.07 -0.06 0.03 30 6 0.02 0.01 0.01 0.12 0.00 -0.04 -0.02 0.09 0.02 31 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.10 -0.13 0.21 -0.35 -0.33 34 1 0.17 0.41 0.28 0.31 0.19 0.15 -0.09 0.08 0.05 35 1 0.06 -0.11 -0.01 -0.01 0.13 -0.21 0.14 0.04 -0.05 36 1 0.22 0.37 0.13 -0.11 0.26 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.09 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.19 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.18 -0.07 -0.00 -0.09 0.03 0.00 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.04 -0.04 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.06 -0.11 -0.05 -0.01 -0.23 -0.17 -0.19 -0.30 -0.05 43 1 0.01 -0.01 0.01 0.12 -0.02 -0.07 -0.02 0.10 0.02 44 1 -0.03 0.04 0.07 -0.00 0.01 -0.11 -0.07 0.06 0.15 45 1 -0.00 0.04 0.05 -0.17 0.23 0.14 0.01 -0.02 0.04 46 1 -0.06 -0.18 -0.23 0.05 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.11 0.04 -0.10 -0.03 -0.05 0.17 0.21 48 1 -0.04 0.12 -0.02 0.02 -0.11 -0.06 -0.10 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4678 666.1261 689.8875 Red. masses -- 6.7150 3.8379 3.6129 Frc consts -- 1.7258 1.0034 1.0131 IR Inten -- 6.0751 29.9982 35.5406 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.08 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.05 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.15 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.07 0.12 -0.15 -0.15 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.02 -0.03 -0.08 -0.04 0.00 -0.01 -0.01 14 6 -0.04 0.00 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -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 -0.01 -0.01 19 6 0.15 -0.04 -0.20 -0.03 0.01 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.09 0.30 -0.02 0.03 -0.07 -0.00 0.00 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.02 0.03 -0.01 0.00 28 6 -0.01 -0.03 -0.00 -0.06 -0.12 -0.04 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.02 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.05 -0.08 -0.34 0.54 0.51 33 1 0.17 -0.21 -0.21 0.30 -0.32 -0.34 -0.10 0.21 0.18 34 1 -0.04 -0.08 -0.05 -0.01 -0.10 -0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.13 -0.03 0.09 -0.02 0.00 0.01 36 1 -0.11 -0.01 -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 -0.01 0.00 39 1 0.24 -0.12 0.01 -0.08 0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.12 0.05 0.03 -0.01 0.01 42 1 0.02 0.04 0.04 0.13 0.22 0.09 -0.00 0.01 0.03 43 1 -0.04 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.12 -0.19 -0.09 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.13 -0.16 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.04 -0.01 0.05 -0.15 -0.19 0.01 -0.03 -0.03 48 1 0.03 0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.6908 709.2522 735.3205 Red. masses -- 5.7806 5.7479 1.9689 Frc consts -- 1.6674 1.7036 0.6272 IR Inten -- 14.7773 33.9935 13.0205 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.04 0.02 0.03 -0.01 0.01 0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.01 0.01 0.01 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.02 0.00 0.01 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 -0.00 0.01 0.00 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.00 0.01 0.00 6 7 0.04 -0.02 -0.02 0.03 -0.04 -0.02 0.00 -0.00 -0.00 7 7 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.03 0.04 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 -0.00 -0.00 0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 0.01 -0.01 -0.02 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.02 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.00 0.01 0.01 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.01 -0.05 -0.01 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.03 -0.09 -0.03 18 6 0.08 0.27 0.10 -0.05 -0.15 -0.02 -0.01 -0.04 -0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.03 0.01 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.06 0.11 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.03 0.07 0.01 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.01 -0.06 -0.13 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.03 0.07 0.01 25 6 -0.03 -0.09 -0.01 0.03 0.07 0.00 -0.03 -0.06 -0.02 26 6 -0.05 -0.02 0.06 -0.03 -0.02 0.05 0.03 0.04 0.01 27 6 -0.09 0.08 -0.01 -0.10 0.08 -0.03 -0.00 -0.01 -0.01 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.01 0.02 0.01 29 6 0.11 0.00 -0.11 0.14 -0.02 -0.13 0.00 -0.02 -0.02 30 6 0.18 -0.14 0.04 0.25 -0.17 0.07 0.03 -0.00 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.02 -0.04 -0.01 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.02 0.02 -0.07 -0.04 0.00 -0.01 -0.01 34 1 0.02 0.20 0.10 -0.24 -0.15 -0.15 -0.03 -0.04 -0.03 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.03 0.01 0.03 36 1 -0.12 -0.34 -0.12 0.01 0.01 0.02 0.22 0.77 0.28 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.11 -0.22 -0.04 38 1 0.13 0.30 0.03 -0.11 -0.20 -0.04 0.05 0.14 0.02 39 1 0.17 0.27 0.07 -0.11 -0.21 -0.05 0.08 0.17 0.03 40 1 0.03 0.00 0.01 0.01 0.03 -0.01 -0.08 -0.17 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.04 -0.08 -0.04 42 1 0.10 0.05 -0.09 0.10 0.01 -0.13 0.01 -0.01 -0.01 43 1 0.15 -0.18 0.04 0.23 -0.19 0.07 0.06 0.06 0.02 44 1 -0.04 -0.08 0.01 -0.01 -0.06 0.04 0.01 -0.02 -0.01 45 1 0.02 -0.14 -0.09 0.10 -0.23 -0.16 0.01 -0.02 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 0.01 0.13 0.01 0.03 0.05 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.01 -0.02 0.01 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.01 -0.03 -0.00 52 53 54 A A A Frequencies -- 736.7929 755.6034 764.4856 Red. masses -- 3.6173 4.9009 6.1317 Frc consts -- 1.1570 1.6486 2.1114 IR Inten -- 14.0692 40.5735 51.7256 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.02 0.03 0.02 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 -0.03 0.01 0.01 -0.07 0.02 0.06 0.11 -0.03 -0.10 4 8 0.03 0.01 0.01 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 -0.02 -0.01 -0.00 0.05 0.10 0.05 0.01 0.12 0.08 6 7 0.01 0.02 -0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 0.02 0.02 -0.00 -0.10 -0.06 0.01 -0.07 -0.04 0.00 8 7 0.03 -0.05 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.01 9 7 0.01 -0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.04 -0.02 -0.04 12 6 -0.03 -0.09 -0.03 0.28 0.20 -0.00 0.28 0.01 -0.15 13 6 0.01 -0.00 -0.02 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 -0.12 -0.01 -0.00 -0.19 -0.03 0.06 -0.05 -0.00 0.02 15 6 -0.02 -0.01 -0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.04 16 6 0.04 0.03 0.05 -0.01 0.03 0.07 -0.01 0.01 0.02 17 6 0.02 0.03 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 0.02 0.02 0.03 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.00 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 0.02 0.05 0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 24 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 0.01 0.02 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 0.15 0.23 0.07 0.07 -0.07 -0.06 -0.15 0.13 0.09 27 6 -0.02 -0.07 -0.03 0.13 -0.06 -0.03 -0.27 0.12 0.05 28 6 0.06 0.11 0.04 -0.02 0.00 -0.01 0.03 -0.00 0.02 29 6 -0.03 -0.10 -0.05 0.05 0.01 -0.06 -0.07 -0.02 0.12 30 6 0.06 0.05 0.01 0.04 -0.00 -0.05 -0.04 -0.01 0.10 31 6 -0.12 -0.20 -0.07 0.01 0.03 0.00 -0.02 -0.03 0.01 32 1 0.02 -0.00 -0.00 -0.09 -0.01 0.01 -0.07 0.01 0.01 33 1 0.03 0.02 -0.00 -0.12 -0.15 -0.06 -0.03 -0.16 -0.11 34 1 0.01 -0.04 -0.02 -0.01 -0.05 -0.02 -0.09 0.04 0.02 35 1 -0.13 0.00 0.06 -0.22 -0.04 0.10 -0.08 -0.04 0.03 36 1 -0.06 -0.27 -0.09 0.03 -0.03 -0.00 0.01 -0.01 0.00 37 1 0.02 0.10 -0.01 -0.02 0.05 -0.02 -0.02 0.01 -0.01 38 1 -0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 39 1 -0.03 -0.05 -0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.01 40 1 0.02 0.07 -0.01 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 -0.22 -0.45 -0.18 0.23 0.01 -0.12 -0.45 0.04 0.25 42 1 0.02 -0.04 -0.03 0.10 -0.06 -0.07 -0.17 0.08 0.13 43 1 0.26 0.40 0.12 0.03 -0.06 -0.12 -0.04 0.06 0.19 44 1 -0.02 -0.11 -0.12 0.26 0.23 0.09 0.24 -0.03 -0.12 45 1 -0.10 -0.03 -0.02 0.32 0.16 -0.01 0.21 -0.02 -0.16 46 1 0.06 0.12 0.08 0.07 0.08 0.01 0.00 -0.03 -0.02 47 1 0.05 -0.16 -0.12 0.04 -0.30 -0.27 -0.00 -0.08 -0.06 48 1 0.08 0.01 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 772.1152 778.6366 785.6612 Red. masses -- 2.2439 5.0431 3.6242 Frc consts -- 0.7882 1.8014 1.3181 IR Inten -- 51.7773 5.9149 12.6340 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.04 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.01 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.02 -0.02 -0.11 0.07 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 14 6 -0.01 -0.00 -0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.00 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.15 0.03 -0.09 0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.02 -0.07 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.08 -0.11 -0.04 -0.09 0.11 -0.09 -0.02 0.05 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.05 -0.02 -0.05 22 6 -0.00 -0.07 -0.04 0.17 -0.04 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.03 0.04 -0.09 0.05 0.00 -0.04 0.02 24 6 -0.04 -0.07 0.03 -0.05 0.02 0.18 -0.01 0.02 0.05 25 6 0.01 0.02 0.05 -0.07 -0.01 0.22 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.02 28 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.01 34 1 0.01 0.00 0.01 -0.05 0.01 -0.01 0.10 -0.16 -0.04 35 1 -0.01 0.00 0.02 -0.01 -0.17 0.08 -0.14 0.23 0.08 36 1 0.20 0.74 0.26 -0.12 -0.29 -0.15 -0.12 -0.17 -0.05 37 1 0.19 0.24 0.06 0.20 -0.28 0.09 0.03 -0.11 -0.02 38 1 -0.01 -0.02 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.01 0.02 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.20 0.28 0.11 0.10 -0.24 0.23 0.03 -0.13 0.05 41 1 -0.01 0.00 0.00 -0.02 -0.11 -0.06 0.01 0.12 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.06 -0.01 43 1 -0.00 0.00 0.00 0.07 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 0.00 -0.00 0.10 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.29 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.24 -0.00 48 1 0.01 -0.01 -0.00 -0.03 0.27 0.12 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.2300 845.9575 850.5861 Red. masses -- 1.5231 1.6658 2.5708 Frc consts -- 0.6215 0.7024 1.0958 IR Inten -- 57.3396 20.3425 15.9150 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 -0.08 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.03 -0.00 0.03 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.06 -0.05 0.10 0.12 -0.10 0.19 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.03 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.00 -0.01 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.04 0.06 0.04 -0.04 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.07 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 -0.02 0.05 0.03 -0.10 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.05 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 -0.01 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.05 0.05 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 0.04 -0.04 36 1 -0.02 0.00 -0.01 0.15 -0.05 0.16 0.26 -0.18 0.26 37 1 -0.01 -0.00 -0.00 0.30 0.51 0.09 -0.11 -0.37 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.04 -0.21 -0.31 -0.16 39 1 0.01 -0.01 0.00 -0.18 -0.23 -0.06 0.08 0.43 0.04 40 1 -0.00 -0.00 -0.01 -0.14 -0.26 -0.01 0.15 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.01 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.01 0.02 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.01 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.03 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.07 -0.03 61 62 63 A A A Frequencies -- 863.7180 867.0997 874.3802 Red. masses -- 1.5992 1.7760 3.3608 Frc consts -- 0.7029 0.7867 1.5139 IR Inten -- 33.9081 50.0822 19.5860 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 2 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.06 -0.02 -0.04 4 8 0.03 -0.03 0.01 -0.00 0.00 0.00 -0.11 0.10 -0.04 5 7 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.02 0.05 0.05 6 7 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 7 7 -0.02 0.03 0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 8 7 -0.00 0.00 -0.00 0.01 0.02 0.00 0.02 -0.01 -0.00 9 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.01 11 6 0.08 -0.12 -0.10 0.00 -0.01 -0.01 0.05 -0.06 -0.09 12 6 -0.04 0.04 0.00 0.00 -0.00 -0.00 0.13 -0.14 -0.03 13 6 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.03 -0.05 0.14 14 6 -0.01 -0.02 0.02 -0.00 -0.00 0.01 0.03 0.04 -0.04 15 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.02 0.05 -0.02 0.00 -0.02 0.05 18 6 0.00 0.01 -0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.00 -0.01 -0.00 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.00 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.01 -0.00 -0.03 -0.09 -0.02 -0.00 0.00 0.00 25 6 0.01 0.01 -0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.02 -0.05 0.12 27 6 -0.02 0.02 -0.03 0.00 -0.00 0.00 0.05 -0.07 0.10 28 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.03 29 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.03 0.05 -0.12 30 6 0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.06 0.06 -0.08 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.06 -0.00 0.01 0.01 -0.09 0.09 0.12 33 1 -0.40 0.61 0.60 -0.03 0.04 0.04 -0.24 0.39 0.34 34 1 -0.04 0.02 0.03 -0.00 -0.01 -0.01 0.09 -0.04 -0.09 35 1 -0.02 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.08 -0.06 36 1 -0.02 0.02 -0.03 -0.08 -0.04 -0.07 0.03 -0.03 0.06 37 1 -0.01 -0.00 -0.00 0.12 0.25 0.04 -0.01 -0.02 -0.00 38 1 0.00 -0.01 0.00 0.15 0.27 0.07 -0.02 -0.02 -0.01 39 1 -0.02 -0.05 -0.01 0.30 0.56 0.11 -0.01 -0.00 -0.00 40 1 -0.02 -0.04 -0.01 0.25 0.50 0.07 -0.00 -0.00 0.00 41 1 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 0.12 -0.05 0.03 42 1 -0.02 -0.00 0.04 -0.00 -0.00 -0.00 0.07 0.01 -0.12 43 1 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.13 0.07 0.05 44 1 -0.08 0.05 0.12 0.00 -0.00 -0.00 0.19 -0.23 -0.39 45 1 0.06 -0.06 -0.02 0.00 0.00 -0.00 -0.15 0.13 0.02 46 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.06 0.03 47 1 0.00 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 0.10 0.14 48 1 0.02 0.06 0.03 0.00 0.01 0.00 -0.05 -0.18 -0.08 64 65 66 A A A Frequencies -- 894.1640 910.7571 921.6441 Red. masses -- 1.4106 1.5643 4.9831 Frc consts -- 0.6645 0.7645 2.4939 IR Inten -- 10.5137 33.9451 6.3680 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.16 0.03 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.07 0.33 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 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.03 -0.04 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.02 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.42 0.64 0.60 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.06 -0.09 -0.09 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.11 -0.19 0.49 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.10 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.25 0.11 0.21 0.05 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.02 0.05 0.04 43 1 0.01 -0.00 -0.01 -0.00 -0.05 -0.03 0.01 -0.04 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.11 0.02 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.03 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 934.3082 958.1224 972.3507 Red. masses -- 2.8654 1.3789 5.9475 Frc consts -- 1.4737 0.7458 3.3131 IR Inten -- 35.0034 3.3407 17.8178 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 -0.01 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.03 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.22 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.12 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.09 15 6 -0.01 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.08 -0.06 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.01 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.04 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.05 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.31 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.01 -0.15 -0.36 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.08 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.09 0.15 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.08 0.14 0.07 -0.10 -0.15 0.02 42 1 -0.10 -0.13 0.12 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.22 0.07 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.10 -0.44 -0.03 -0.02 0.01 -0.00 0.02 0.06 45 1 -0.39 0.30 0.21 0.00 -0.04 -0.02 -0.04 -0.19 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.02 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.15 -0.10 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.08 -0.06 70 71 72 A A A Frequencies -- 975.9397 982.1113 997.2279 Red. masses -- 3.5831 1.3320 1.3622 Frc consts -- 2.0107 0.7569 0.7981 IR Inten -- 4.3540 0.0281 0.2735 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.09 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 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 0.15 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.01 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 0.00 0.05 -0.05 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.05 -0.01 0.05 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.05 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.11 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.09 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.10 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.14 0.31 0.33 0.00 0.01 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 0.03 0.04 -0.25 -0.51 -0.07 -0.15 -0.30 -0.05 38 1 -0.00 -0.06 0.04 0.27 0.55 0.10 0.15 0.32 0.06 39 1 0.03 -0.05 -0.00 0.16 0.31 0.06 -0.25 -0.51 -0.10 40 1 0.03 0.02 -0.00 -0.15 -0.32 -0.06 0.26 0.55 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.07 0.11 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.11 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 45 1 0.00 -0.16 -0.07 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.9243 1017.0780 1030.9462 Red. masses -- 2.7711 2.1788 3.0590 Frc consts -- 1.6488 1.3280 1.9156 IR Inten -- 28.2156 7.1105 13.6505 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.14 0.05 -0.05 0.08 -0.04 0.05 -0.09 7 7 0.01 -0.03 0.04 -0.00 0.01 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.07 0.21 -0.06 -0.06 0.11 0.13 -0.07 -0.03 -0.00 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.00 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.03 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.03 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.02 0.18 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.14 -0.05 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.03 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.07 0.00 0.00 0.01 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.12 0.11 0.02 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.05 -0.10 0.08 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.27 -0.26 -0.16 -0.01 -0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.03 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.34 0.15 0.15 39 1 -0.01 0.03 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.39 40 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.19 0.14 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.11 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.01 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.05 -0.02 -0.03 46 1 -0.07 -0.20 -0.22 -0.16 -0.35 -0.13 -0.04 -0.05 0.05 47 1 -0.10 0.19 -0.02 -0.10 0.41 0.30 0.00 0.11 0.14 48 1 -0.12 0.26 0.13 -0.24 -0.16 -0.09 -0.05 -0.17 -0.08 76 77 78 A A A Frequencies -- 1033.7044 1056.5191 1073.1274 Red. masses -- 3.3050 2.6488 2.6134 Frc consts -- 2.0807 1.7420 1.7732 IR Inten -- 67.6595 37.4107 89.9373 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.02 0.01 -0.01 0.00 5 7 0.01 0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 6 7 0.09 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.00 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 11 6 -0.00 0.13 -0.14 0.00 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.13 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.01 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.07 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.02 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.01 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.12 0.27 -0.20 -0.06 -0.15 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.05 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.03 0.01 -0.17 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.10 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.23 0.00 0.03 -0.13 0.01 -0.06 0.18 38 1 -0.19 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.02 0.04 -0.20 -0.05 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.22 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.09 -0.09 0.09 0.07 0.02 -0.33 0.05 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.07 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.05 -0.20 -0.19 -0.17 -0.09 0.11 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.07 0.06 -0.13 0.03 0.14 0.13 47 1 -0.00 -0.16 -0.23 -0.02 -0.15 -0.25 0.03 -0.06 0.01 48 1 0.08 0.29 0.15 0.07 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.6442 1111.1519 1123.3473 Red. masses -- 3.2242 2.1399 1.9274 Frc consts -- 2.2846 1.5567 1.4330 IR Inten -- 55.2512 12.4716 3.0362 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.01 -0.00 -0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.18 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.05 -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 0.01 20 6 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.04 0.01 -0.01 0.04 27 6 -0.07 0.05 -0.02 -0.06 0.04 -0.04 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.02 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 -0.00 0.00 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.03 -0.10 -0.18 -0.01 0.13 -0.20 -0.06 -0.09 0.39 36 1 0.10 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.03 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.01 -0.02 0.00 -0.02 0.03 41 1 -0.05 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.27 42 1 0.41 -0.22 -0.00 0.43 -0.25 0.00 0.41 -0.23 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.17 44 1 -0.04 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.03 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.29 -0.01 -0.26 -0.34 0.00 0.09 0.17 47 1 0.07 0.15 0.30 -0.09 0.05 -0.18 0.05 -0.03 0.10 48 1 -0.05 -0.36 -0.17 -0.08 0.27 0.13 0.04 -0.19 -0.10 82 83 84 A A A Frequencies -- 1140.9294 1143.7844 1162.6480 Red. masses -- 1.4147 1.5407 2.0363 Frc consts -- 1.0850 1.1876 1.6218 IR Inten -- 23.3914 99.7333 44.9206 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 5 7 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.09 8 7 -0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 -0.01 0.01 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.03 0.03 14 6 -0.01 0.02 -0.01 -0.02 -0.00 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.01 0.02 0.02 -0.10 0.00 -0.00 -0.01 27 6 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.01 -0.00 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.00 0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.05 0.01 0.05 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.50 0.52 33 1 -0.01 -0.02 0.01 -0.04 -0.08 0.06 -0.48 -0.35 0.04 34 1 0.04 -0.02 -0.00 0.13 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.01 0.01 -0.05 -0.06 -0.04 0.10 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.19 0.13 -0.33 0.02 -0.01 0.02 0.00 -0.00 0.01 38 1 0.39 -0.21 0.14 -0.05 0.03 -0.02 -0.00 -0.00 0.00 39 1 -0.19 0.17 -0.43 0.01 -0.02 0.05 0.00 -0.00 0.00 40 1 0.47 -0.26 0.14 -0.08 0.04 -0.01 0.01 -0.00 -0.00 41 1 -0.05 0.00 0.08 -0.26 0.01 0.41 -0.05 -0.00 0.06 42 1 0.00 -0.00 -0.01 0.33 -0.16 -0.06 -0.01 0.01 0.00 43 1 -0.03 -0.00 0.05 -0.34 0.01 0.55 -0.04 0.00 0.05 44 1 -0.03 -0.03 -0.00 -0.10 -0.13 -0.03 -0.05 -0.03 0.01 45 1 0.03 0.03 0.01 0.14 0.15 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.03 -0.05 -0.03 -0.05 0.01 0.02 0.06 0.01 47 1 -0.01 0.01 -0.03 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.01 0.05 0.03 -0.03 -0.04 -0.02 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.8967 1183.4881 1199.2118 Red. masses -- 2.7365 2.3625 1.4409 Frc consts -- 2.2067 1.9496 1.2209 IR Inten -- 29.3894 185.0468 19.2239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.06 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.04 -0.02 -0.04 -0.00 0.00 0.00 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.09 0.01 -0.09 0.03 0.00 -0.03 -0.01 -0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.03 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.00 0.02 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 -0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.04 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.01 -0.01 -0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.06 0.02 0.04 0.19 -0.08 -0.09 -0.00 0.00 0.00 32 1 0.01 -0.09 0.12 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 33 1 -0.17 -0.16 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.13 0.06 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.04 0.01 0.13 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.19 -0.09 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.55 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.14 0.48 40 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.29 0.14 0.01 41 1 0.11 0.01 -0.13 -0.37 0.05 0.50 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.23 0.06 0.03 -0.17 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.05 0.06 0.12 0.04 0.01 0.01 0.01 45 1 0.06 0.15 0.10 -0.09 -0.20 -0.06 -0.01 -0.02 -0.01 46 1 -0.14 -0.33 -0.06 -0.04 -0.08 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.07 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 -- 1212.6949 1220.4211 1231.3877 Red. masses -- 2.2166 2.1164 2.1112 Frc consts -- 1.9206 1.8572 1.8861 IR Inten -- 43.3210 1.5301 1.7492 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.08 0.05 -0.11 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.04 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.00 0.00 -0.00 0.03 -0.02 0.03 0.05 -0.03 0.05 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 -0.07 0.07 -0.00 -0.02 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -0.06 0.01 0.03 0.05 -0.01 -0.02 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.06 -0.04 0.02 0.06 -0.04 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.04 0.02 0.01 23 6 0.01 -0.01 0.01 -0.10 0.06 -0.08 -0.15 0.10 -0.14 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.06 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.03 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 0.00 0.04 -0.01 -0.00 0.01 0.00 0.00 -0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 0.03 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.04 -0.06 0.04 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.02 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.27 0.14 -0.05 -0.07 0.03 0.00 0.01 -0.00 34 1 -0.28 0.11 0.02 -0.11 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.04 -0.02 0.03 36 1 -0.18 0.09 -0.08 0.52 -0.25 0.25 -0.46 0.21 -0.23 37 1 -0.02 0.02 -0.04 0.13 -0.10 0.20 0.23 -0.19 0.50 38 1 0.10 -0.05 0.03 -0.24 0.14 -0.10 0.04 -0.03 0.02 39 1 0.05 -0.04 0.11 -0.14 0.12 -0.28 0.08 -0.07 0.18 40 1 -0.09 0.04 -0.02 0.35 -0.19 0.11 0.37 -0.20 0.12 41 1 0.05 0.02 -0.15 0.03 0.01 -0.07 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.04 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.07 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.10 -0.34 -0.25 -0.01 -0.07 -0.06 -0.00 0.01 0.01 45 1 0.16 0.48 0.21 0.03 0.11 0.05 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.02 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1235.8745 1255.9926 1264.1621 Red. masses -- 1.6992 4.4692 1.6364 Frc consts -- 1.5292 4.1539 1.5408 IR Inten -- 26.7961 5.1652 50.8282 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.06 -0.02 -0.05 0.01 -0.01 0.01 3 9 0.00 -0.00 -0.00 -0.09 0.03 0.05 -0.04 0.02 0.02 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 0.00 0.00 -0.01 5 7 -0.12 -0.06 -0.02 -0.06 0.01 -0.06 0.01 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.06 0.03 -0.08 0.02 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.03 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.06 0.03 -0.12 0.04 -0.02 -0.01 14 6 -0.00 -0.00 -0.00 0.05 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.07 0.21 -0.10 0.03 0.07 27 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.02 -0.02 0.02 28 6 -0.01 0.00 0.00 0.22 -0.07 -0.15 0.13 -0.07 -0.01 29 6 -0.00 -0.00 0.00 0.04 0.01 -0.09 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.15 0.10 -0.05 -0.01 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.12 -0.01 0.23 -0.02 0.03 -0.06 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.02 -0.01 34 1 -0.03 0.01 0.00 -0.33 0.14 0.00 -0.15 0.06 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.14 0.04 0.05 0.09 0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.01 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.13 -0.03 0.30 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.12 -0.02 -0.12 -0.38 0.21 -0.00 43 1 -0.00 -0.00 0.02 0.11 0.12 -0.55 -0.32 0.01 0.50 44 1 0.02 -0.02 -0.01 0.03 -0.07 -0.10 -0.01 0.02 0.02 45 1 0.07 0.11 0.02 -0.02 0.18 0.08 0.00 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.06 0.00 -0.02 -0.04 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.03 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1388 1307.6948 1321.1398 Red. masses -- 4.7138 3.0389 1.6021 Frc consts -- 4.6875 3.0618 1.6475 IR Inten -- 23.1889 49.1247 4.6037 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.02 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.08 -0.02 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.22 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.02 -0.00 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.02 -0.00 -0.03 21 6 -0.00 0.03 -0.15 0.00 -0.00 0.00 0.00 -0.01 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.03 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.05 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.03 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 0.06 32 1 0.01 0.01 -0.00 0.46 0.60 -0.33 -0.02 -0.03 0.02 33 1 0.01 0.01 -0.00 0.22 0.16 -0.01 -0.03 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.70 0.25 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.07 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.02 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.04 40 1 0.53 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 0.01 41 1 -0.04 -0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 -0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.19 0.07 0.11 0.16 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.08 0.02 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.02 0.00 -0.04 0.13 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.7831 1330.2321 1340.3406 Red. masses -- 2.6504 4.6860 2.5803 Frc consts -- 2.7448 4.8855 2.7311 IR Inten -- 9.8417 2.3455 4.2621 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 -0.01 5 7 -0.02 0.00 -0.01 0.12 0.00 0.07 0.16 0.04 0.07 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.11 -0.02 -0.05 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.01 -0.01 -0.00 0.08 0.03 0.02 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.05 0.03 -0.01 -0.07 -0.02 -0.02 13 6 -0.00 0.02 0.00 0.03 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.02 -0.03 0.03 0.05 0.03 -0.01 -0.02 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.02 16 6 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.01 18 6 0.04 0.03 -0.12 0.01 0.00 -0.02 -0.00 -0.00 0.01 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.01 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.11 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.08 -0.04 -0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.20 -0.03 0.01 0.03 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.19 0.12 -0.03 0.06 -0.04 0.02 27 6 -0.00 0.00 0.00 0.10 0.01 -0.18 -0.03 -0.01 0.06 28 6 -0.00 0.00 -0.00 0.07 -0.10 0.17 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.17 0.10 -0.01 0.05 -0.03 0.00 30 6 -0.00 0.00 0.00 0.08 0.01 -0.16 -0.04 -0.00 0.06 31 6 -0.00 0.00 -0.00 0.09 -0.12 0.19 -0.02 0.03 -0.05 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.02 33 1 -0.03 -0.02 0.00 0.16 0.10 0.00 0.17 0.06 0.05 34 1 0.02 -0.01 -0.01 -0.05 0.02 0.01 -0.30 0.13 0.00 35 1 0.10 0.23 0.18 -0.20 -0.35 -0.23 0.13 0.27 0.23 36 1 -0.15 0.05 -0.02 -0.02 0.01 -0.00 0.02 -0.01 0.00 37 1 0.13 -0.12 0.36 0.04 -0.04 0.11 0.02 -0.02 0.05 38 1 0.32 -0.16 0.00 0.10 -0.05 0.01 0.06 -0.03 0.01 39 1 -0.12 0.14 -0.44 -0.03 0.04 -0.12 -0.01 0.02 -0.05 40 1 -0.39 0.20 -0.07 -0.11 0.06 -0.02 -0.04 0.02 -0.01 41 1 0.00 -0.00 -0.00 -0.07 0.01 0.10 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.17 -0.08 -0.03 0.01 -0.01 0.01 43 1 0.00 0.00 -0.00 -0.02 0.01 0.02 0.05 -0.00 -0.08 44 1 0.06 0.08 0.03 -0.31 -0.36 -0.10 -0.34 -0.43 -0.11 45 1 -0.03 -0.00 -0.00 0.20 0.11 0.04 0.28 0.36 0.14 46 1 -0.01 -0.06 -0.05 0.01 0.08 0.06 0.00 -0.06 -0.06 47 1 -0.02 0.05 -0.01 0.02 -0.07 0.02 -0.03 0.06 -0.02 48 1 -0.04 0.03 0.03 0.06 -0.03 -0.03 -0.04 0.03 0.03 100 101 102 A A A Frequencies -- 1348.2220 1376.4977 1382.1960 Red. masses -- 1.9594 1.5238 1.3984 Frc consts -- 2.0985 1.7011 1.5740 IR Inten -- 3.5667 23.6081 13.4340 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 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.07 0.03 -0.06 -0.10 -0.06 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.04 0.01 -0.13 0.03 0.03 -0.06 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.05 -0.00 0.08 -0.02 -0.01 0.05 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.02 -0.01 0.05 -0.00 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.07 -0.03 34 1 -0.10 0.05 0.01 0.24 -0.09 0.00 0.02 -0.01 0.00 35 1 0.04 -0.06 -0.27 -0.21 -0.01 0.71 -0.26 -0.21 0.34 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.13 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.26 0.09 0.09 -0.05 0.01 0.02 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.00 0.01 -0.02 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.04 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.05 0.07 0.04 -0.13 -0.26 -0.21 0.23 0.45 0.31 45 1 -0.02 -0.01 -0.01 -0.09 -0.34 -0.11 0.20 0.51 0.17 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.17 0.01 -0.02 -0.12 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.13 -0.00 -0.04 -0.10 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.03 -0.06 -0.00 103 104 105 A A A Frequencies -- 1391.3720 1406.8801 1427.4186 Red. masses -- 3.0350 1.2114 2.2944 Frc consts -- 3.4618 1.4127 2.7544 IR Inten -- 25.6150 8.0355 7.0920 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.05 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.13 0.12 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.14 -0.17 0.08 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.08 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.00 -0.00 -0.11 -0.07 0.01 -0.00 -0.01 16 6 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.08 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.09 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.14 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.23 -0.26 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.22 -0.39 0.27 -0.00 -0.01 0.01 0.09 0.07 -0.02 34 1 0.24 -0.11 -0.00 -0.02 0.00 -0.00 0.60 -0.27 -0.01 35 1 -0.03 -0.04 -0.01 -0.05 -0.02 0.12 0.22 0.20 -0.18 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.07 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.31 0.20 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.05 -0.09 44 1 0.25 0.35 0.16 0.03 0.05 0.03 -0.03 -0.11 -0.15 45 1 -0.31 -0.16 -0.05 -0.00 0.01 0.00 0.10 0.10 0.07 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.03 -0.05 -0.04 -0.20 0.39 0.37 0.01 0.00 0.01 48 1 -0.00 -0.06 -0.02 0.01 0.53 0.13 -0.08 0.04 0.00 106 107 108 A A A Frequencies -- 1437.6646 1451.7911 1473.4444 Red. masses -- 3.0272 2.3318 2.0184 Frc consts -- 3.6864 2.8957 2.5818 IR Inten -- 25.1395 82.6376 108.7969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.00 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.09 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 -0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.08 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.03 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.00 -0.11 0.01 -0.00 -0.01 0.01 -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 0.07 27 6 -0.03 0.01 -0.00 0.06 -0.04 0.01 0.03 -0.02 0.01 28 6 0.00 -0.02 0.04 0.00 0.03 -0.11 0.01 0.02 -0.06 29 6 0.02 -0.01 -0.02 -0.06 0.02 0.05 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.03 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.10 33 1 -0.00 0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.54 -0.24 -0.00 0.57 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.03 0.02 0.01 -0.03 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.05 0.07 0.03 -0.03 0.01 42 1 -0.09 0.06 -0.02 0.21 -0.13 0.04 0.11 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.03 44 1 -0.02 -0.03 -0.01 0.27 0.22 -0.38 -0.21 -0.19 0.22 45 1 -0.01 -0.01 -0.00 0.27 -0.20 0.03 0.04 0.50 0.12 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.13 47 1 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.02 -0.06 48 1 -0.01 0.00 0.00 -0.04 0.03 0.01 -0.15 0.04 0.01 109 110 111 A A A Frequencies -- 1486.7529 1488.2716 1491.5079 Red. masses -- 1.3494 1.1092 1.0854 Frc consts -- 1.7574 1.4476 1.4226 IR Inten -- 10.7846 3.9164 26.9810 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 5 7 -0.05 -0.06 0.05 0.01 0.00 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.04 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 -0.03 0.02 -0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.02 0.11 -0.11 -0.00 -0.01 0.01 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.07 0.04 0.01 0.05 -0.02 0.00 0.07 -0.03 0.00 35 1 -0.01 -0.00 0.02 -0.03 0.03 0.13 0.05 0.08 -0.05 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.01 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.02 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.02 -0.01 41 1 0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.00 42 1 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 43 1 0.03 0.00 -0.05 -0.01 -0.00 0.03 -0.00 -0.00 0.00 44 1 0.25 0.16 -0.55 -0.05 -0.04 0.09 -0.02 -0.02 0.01 45 1 0.70 -0.14 0.05 -0.10 0.05 0.00 -0.00 0.04 0.01 46 1 -0.05 -0.07 -0.00 -0.34 -0.39 0.11 0.15 0.09 -0.55 47 1 0.06 -0.06 0.08 0.35 -0.39 0.43 -0.05 0.17 0.40 48 1 0.06 0.05 0.01 0.25 0.37 0.08 0.65 -0.13 -0.04 112 113 114 A A A Frequencies -- 1498.5094 1506.3586 1531.8424 Red. masses -- 3.0235 2.9701 6.3368 Frc consts -- 4.0002 3.9709 8.7609 IR Inten -- 4.8210 270.1731 44.9949 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 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 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.08 0.07 -0.13 -0.00 0.00 0.00 0.29 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 0.00 -0.00 -0.15 0.04 0.01 18 6 0.23 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.03 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.01 -0.08 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.00 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.03 -0.03 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.03 -0.01 34 1 0.13 -0.06 0.00 0.06 -0.03 0.01 -0.07 0.05 -0.00 35 1 0.01 -0.00 0.08 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 -0.01 -0.04 0.10 37 1 0.09 -0.09 0.19 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.28 -0.15 0.07 -0.00 0.00 -0.00 0.17 -0.09 -0.01 39 1 0.15 -0.11 0.23 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.52 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.06 -0.03 0.01 0.13 0.02 0.02 -0.04 45 1 -0.03 0.09 0.02 -0.14 0.00 -0.02 0.02 -0.08 -0.02 46 1 0.18 0.18 -0.24 -0.02 -0.03 0.01 -0.07 -0.05 0.15 47 1 -0.16 0.21 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.08 -0.26 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.2915 1552.2558 1591.4876 Red. masses -- 3.6706 3.4348 6.7467 Frc consts -- 5.1242 4.8762 10.0681 IR Inten -- 103.3723 20.7044 0.4154 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.12 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.24 0.18 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.01 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.01 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 -0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.01 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.42 0.39 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.43 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.44 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.26 -0.17 0.18 39 1 0.01 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.01 0.00 -0.28 0.16 -0.09 -0.24 0.15 -0.20 41 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.16 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1622.4651 1643.0724 1659.6841 Red. masses -- 6.9590 5.6726 8.1469 Frc consts -- 10.7931 9.0229 13.2219 IR Inten -- 16.0100 137.3950 2.1155 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.14 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.24 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.09 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.05 0.08 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.08 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.01 -0.00 0.00 0.00 -0.13 0.00 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2317.9476 3045.3415 3090.4036 Red. masses -- 12.6807 1.0342 1.0839 Frc consts -- 40.1422 5.6513 6.0994 IR Inten -- 277.2171 27.5961 0.6064 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.35 0.48 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.74 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -0.04 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.12 46 1 0.00 -0.00 0.00 -0.43 0.32 -0.09 -0.15 0.11 -0.03 47 1 -0.00 -0.00 -0.00 0.52 0.32 -0.12 -0.10 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.00 0.02 -0.07 124 125 126 A A A Frequencies -- 3098.0934 3112.6815 3125.0757 Red. masses -- 1.0600 1.1023 1.1025 Frc consts -- 5.9946 6.2923 6.3440 IR Inten -- 13.6639 33.8765 22.0043 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 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.11 -0.04 0.08 -0.06 0.02 0.18 -0.14 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 0.41 -0.19 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.07 -0.21 0.63 0.00 0.00 -0.02 0.00 0.01 -0.02 46 1 0.05 -0.03 0.01 0.17 -0.14 0.05 0.62 -0.46 0.11 47 1 0.04 0.02 -0.01 0.62 0.39 -0.13 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.17 -0.59 -0.01 -0.15 0.52 127 128 129 A A A Frequencies -- 3150.8293 3190.0628 3195.1612 Red. masses -- 1.1071 1.0884 1.0902 Frc consts -- 6.4758 6.5260 6.5575 IR Inten -- 3.1695 5.9933 2.3394 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.68 -0.29 -0.31 -0.06 0.02 0.03 38 1 -0.00 -0.00 0.00 -0.11 -0.04 0.57 0.01 0.01 -0.07 39 1 0.00 -0.00 -0.00 0.07 -0.03 -0.03 0.79 -0.33 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.36 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 -- 3201.2397 3204.7490 3213.2838 Red. masses -- 1.0896 1.0954 1.0964 Frc consts -- 6.5791 6.6285 6.6696 IR Inten -- 1.9136 6.2875 0.1007 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.05 -0.02 -0.02 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.01 -0.07 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.50 0.21 0.23 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.15 -0.06 0.78 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.01 -0.01 0.07 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 -0.56 -0.00 -0.00 0.00 -0.09 -0.21 0.77 43 1 0.58 -0.44 0.34 -0.00 0.00 -0.00 0.43 -0.32 0.24 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3214.2108 3230.4953 3246.9477 Red. masses -- 1.0937 1.0911 1.0970 Frc consts -- 6.6573 6.7090 6.8143 IR Inten -- 1.2768 11.3177 3.4871 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.11 0.47 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.06 0.13 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.31 0.13 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.07 0.90 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.55 0.42 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3258.7184 3258.8529 3569.9228 Red. masses -- 1.0952 1.1004 1.0677 Frc consts -- 6.8526 6.8854 8.0169 IR Inten -- 6.5344 1.4180 765.8658 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.15 -0.02 -0.08 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.58 -0.31 0.72 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.49 0.86 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.84 -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 -- 7991.66543******************** X 0.07718 0.96837 -0.23729 Y -0.51898 0.24224 0.81974 Z 0.85129 0.05988 0.52126 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01084 0.00339 0.00311 Rotational constants (GHZ): 0.22583 0.07060 0.06484 Zero-point vibrational energy 933786.7 (Joules/Mol) 223.18038 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.53 27.50 36.08 47.20 48.97 (Kelvin) 66.63 84.47 95.78 111.72 126.34 154.35 204.85 214.07 225.83 243.99 266.36 292.91 312.87 324.37 361.65 392.68 405.66 408.76 417.80 452.41 487.26 542.34 557.21 567.07 580.55 585.88 631.00 667.16 676.43 693.56 770.71 777.45 818.05 821.35 827.88 837.53 865.40 898.09 915.17 933.33 950.27 958.41 992.59 1006.70 1020.46 1057.96 1060.08 1087.14 1099.92 1110.90 1120.28 1130.39 1197.39 1217.14 1223.80 1242.70 1247.56 1258.04 1286.50 1310.38 1326.04 1344.26 1378.52 1399.00 1404.16 1413.04 1434.79 1445.86 1463.35 1483.30 1487.27 1520.10 1543.99 1577.83 1598.70 1616.25 1641.54 1645.65 1672.79 1683.22 1702.78 1725.40 1744.80 1755.91 1771.69 1778.15 1807.09 1818.85 1869.17 1881.48 1900.83 1907.51 1913.91 1928.45 1939.79 1980.47 1988.67 2001.87 2024.19 2053.74 2068.48 2088.80 2119.96 2139.11 2141.29 2145.95 2156.02 2167.31 2203.98 2214.70 2233.35 2289.80 2334.37 2364.01 2387.92 3335.01 4381.57 4446.40 4457.47 4478.45 4496.29 4533.34 4589.79 4597.12 4605.87 4610.92 4623.20 4624.53 4647.96 4671.63 4688.57 4688.76 5136.32 Zero-point correction= 0.355661 (Hartree/Particle) Thermal correction to Energy= 0.382350 Thermal correction to Enthalpy= 0.383295 Thermal correction to Gibbs Free Energy= 0.294867 Sum of electronic and zero-point Energies= -1795.468197 Sum of electronic and thermal Energies= -1795.441508 Sum of electronic and thermal Enthalpies= -1795.440563 Sum of electronic and thermal Free Energies= -1795.528991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.928 102.194 186.112 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.984 Vibrational 238.151 96.232 105.014 Vibration 1 0.593 1.986 7.404 Vibration 2 0.593 1.986 6.724 Vibration 3 0.593 1.985 6.185 Vibration 4 0.594 1.983 5.652 Vibration 5 0.594 1.983 5.579 Vibration 6 0.595 1.979 4.969 Vibration 7 0.596 1.974 4.500 Vibration 8 0.598 1.970 4.252 Vibration 9 0.599 1.964 3.949 Vibration 10 0.601 1.958 3.708 Vibration 11 0.606 1.943 3.318 Vibration 12 0.616 1.911 2.772 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.586 Vibration 15 0.625 1.880 2.440 Vibration 16 0.631 1.860 2.276 Vibration 17 0.639 1.835 2.100 Vibration 18 0.646 1.814 1.980 Vibration 19 0.650 1.802 1.915 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.578 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.509 Vibration 24 0.686 1.692 1.472 Vibration 25 0.702 1.646 1.339 Vibration 26 0.719 1.598 1.218 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.011 Vibration 29 0.761 1.483 0.984 Vibration 30 0.769 1.463 0.950 Vibration 31 0.772 1.455 0.937 Vibration 32 0.799 1.386 0.831 Vibration 33 0.821 1.331 0.755 Vibration 34 0.827 1.316 0.737 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.575 Vibration 37 0.895 1.161 0.565 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.503 Vibration 40 0.932 1.084 0.494 Vibration 41 0.939 1.070 0.481 Vibration 42 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.234923-135 -135.629075 -312.297485 Total V=0 0.918936D+28 27.963285 64.387844 Vib (Bot) 0.242293-151 -151.615659 -349.107955 Vib (Bot) 1 0.152645D+02 1.183683 2.725531 Vib (Bot) 2 0.108390D+02 1.034990 2.383152 Vib (Bot) 3 0.825764D+01 0.916856 2.111138 Vib (Bot) 4 0.630992D+01 0.800024 1.842124 Vib (Bot) 5 0.608189D+01 0.784038 1.805315 Vib (Bot) 6 0.446560D+01 0.649879 1.496403 Vib (Bot) 7 0.351796D+01 0.546291 1.257883 Vib (Bot) 8 0.309948D+01 0.491289 1.131234 Vib (Bot) 9 0.265325D+01 0.423778 0.975785 Vib (Bot) 10 0.234239D+01 0.369658 0.851170 Vib (Bot) 11 0.191025D+01 0.281091 0.647236 Vib (Bot) 12 0.142725D+01 0.154501 0.355751 Vib (Bot) 13 0.136328D+01 0.134584 0.309891 Vib (Bot) 14 0.128922D+01 0.110328 0.254040 Vib (Bot) 15 0.118854D+01 0.075014 0.172727 Vib (Bot) 16 0.108296D+01 0.034614 0.079701 Vib (Bot) 17 0.978074D+00 -0.009628 -0.022170 Vib (Bot) 18 0.910592D+00 -0.040676 -0.093661 Vib (Bot) 19 0.875345D+00 -0.057821 -0.133137 Vib (Bot) 20 0.775972D+00 -0.110154 -0.253638 Vib (Bot) 21 0.707044D+00 -0.150553 -0.346662 Vib (Bot) 22 0.681205D+00 -0.166722 -0.383892 Vib (Bot) 23 0.675252D+00 -0.170534 -0.392670 Vib (Bot) 24 0.658410D+00 -0.181504 -0.417928 Vib (Bot) 25 0.599800D+00 -0.221993 -0.511158 Vib (Bot) 26 0.548753D+00 -0.260623 -0.600106 Vib (Bot) 27 0.480682D+00 -0.318142 -0.732550 Vib (Bot) 28 0.464469D+00 -0.333043 -0.766860 Vib (Bot) 29 0.454153D+00 -0.342798 -0.789321 Vib (Bot) 30 0.440587D+00 -0.355968 -0.819647 Vib (Bot) 31 0.435386D+00 -0.361125 -0.831522 Vib (Bot) 32 0.394623D+00 -0.403818 -0.929825 Vib (Bot) 33 0.365680D+00 -0.436899 -1.005997 Vib (Bot) 34 0.358731D+00 -0.445231 -1.025183 Vib (Bot) 35 0.346343D+00 -0.460494 -1.060326 Vib (Bot) 36 0.296977D+00 -0.527277 -1.214099 Vib (Bot) 37 0.293108D+00 -0.532972 -1.227215 Vib (Bot) 38 0.271069D+00 -0.566920 -1.305380 Vib (Bot) 39 0.269368D+00 -0.569654 -1.311678 Vib (Bot) 40 0.266041D+00 -0.575051 -1.324104 Vib (Bot) 41 0.261219D+00 -0.582995 -1.342395 Vib (Bot) 42 0.247873D+00 -0.605770 -1.394838 Vib (V=0) 0.947767D+12 11.976701 27.577374 Vib (V=0) 1 0.157727D+02 1.197906 2.758281 Vib (V=0) 2 0.113505D+02 1.055016 2.429265 Vib (V=0) 3 0.877276D+01 0.943136 2.171652 Vib (V=0) 4 0.682970D+01 0.834402 1.921281 Vib (V=0) 5 0.660241D+01 0.819702 1.887434 Vib (V=0) 6 0.499350D+01 0.698405 1.608137 Vib (V=0) 7 0.405332D+01 0.607811 1.399536 Vib (V=0) 8 0.363955D+01 0.561048 1.291860 Vib (V=0) 9 0.319995D+01 0.505143 1.163135 Vib (V=0) 10 0.289516D+01 0.461672 1.063039 Vib (V=0) 11 0.247461D+01 0.393506 0.906081 Vib (V=0) 12 0.201230D+01 0.303692 0.699278 Vib (V=0) 13 0.195208D+01 0.290497 0.668893 Vib (V=0) 14 0.188279D+01 0.274801 0.632753 Vib (V=0) 15 0.178943D+01 0.252715 0.581897 Vib (V=0) 16 0.169282D+01 0.228610 0.526393 Vib (V=0) 17 0.159847D+01 0.203704 0.469045 Vib (V=0) 18 0.153883D+01 0.187192 0.431025 Vib (V=0) 19 0.150808D+01 0.178425 0.410839 Vib (V=0) 20 0.142311D+01 0.153239 0.352845 Vib (V=0) 21 0.136597D+01 0.135443 0.311868 Vib (V=0) 22 0.134501D+01 0.128725 0.296401 Vib (V=0) 23 0.134022D+01 0.127175 0.292832 Vib (V=0) 24 0.132674D+01 0.122787 0.282727 Vib (V=0) 25 0.128087D+01 0.107506 0.247541 Vib (V=0) 26 0.124238D+01 0.094255 0.217030 Vib (V=0) 27 0.119358D+01 0.076852 0.176958 Vib (V=0) 28 0.118245D+01 0.072781 0.167585 Vib (V=0) 29 0.117547D+01 0.070210 0.161665 Vib (V=0) 30 0.116642D+01 0.066855 0.153940 Vib (V=0) 31 0.116299D+01 0.065578 0.150998 Vib (V=0) 32 0.113697D+01 0.055748 0.128364 Vib (V=0) 33 0.111945D+01 0.049006 0.112840 Vib (V=0) 34 0.111538D+01 0.047421 0.109192 Vib (V=0) 35 0.110824D+01 0.044633 0.102771 Vib (V=0) 36 0.108155D+01 0.034045 0.078391 Vib (V=0) 37 0.107958D+01 0.033255 0.076571 Vib (V=0) 38 0.106875D+01 0.028877 0.066491 Vib (V=0) 39 0.106794D+01 0.028548 0.065734 Vib (V=0) 40 0.106637D+01 0.027909 0.064263 Vib (V=0) 41 0.106412D+01 0.026992 0.062152 Vib (V=0) 42 0.105807D+01 0.024514 0.056446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269924D+08 7.431241 17.111064 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 0.000000473 0.000000345 2 9 -0.000002331 0.000002362 -0.000000060 3 9 -0.000016027 0.000005522 0.000010944 4 8 -0.000004948 0.000001564 0.000008925 5 7 0.000014438 0.000005473 0.000003118 6 7 -0.000000261 -0.000019564 0.000002825 7 7 0.000001755 -0.000003162 -0.000021993 8 7 0.000011732 -0.000005482 0.000006487 9 7 0.000013368 -0.000013182 0.000011820 10 6 -0.000025456 0.000004211 0.000010865 11 6 0.000021796 0.000020543 -0.000004607 12 6 -0.000004134 0.000006176 0.000007090 13 6 0.000021663 0.000004049 -0.000001053 14 6 -0.000028529 -0.000008467 -0.000001414 15 6 0.000011744 0.000001841 -0.000003001 16 6 -0.000009412 0.000010477 -0.000002672 17 6 0.000001695 0.000001061 0.000003084 18 6 -0.000003640 0.000002759 -0.000011858 19 6 -0.000018276 0.000014117 -0.000022610 20 6 -0.000004435 -0.000000094 0.000003665 21 6 -0.000003702 0.000002157 0.000006265 22 6 -0.000001711 -0.000002998 0.000012782 23 6 0.000001851 -0.000004471 -0.000000025 24 6 0.000011846 -0.000006711 -0.000005434 25 6 0.000007989 -0.000004286 -0.000004977 26 6 -0.000002992 0.000004450 -0.000001217 27 6 -0.000013807 0.000008028 0.000004140 28 6 0.000034619 -0.000011590 -0.000018826 29 6 -0.000020896 0.000006400 0.000012711 30 6 0.000002073 0.000002121 -0.000007372 31 6 0.000006615 -0.000005446 0.000005711 32 1 -0.000001410 -0.000003409 -0.000001603 33 1 -0.000001588 -0.000003915 0.000005821 34 1 0.000001566 -0.000002074 -0.000006370 35 1 0.000000314 -0.000009208 0.000002642 36 1 0.000001501 0.000000942 0.000000359 37 1 0.000001720 -0.000002219 -0.000001435 38 1 -0.000001227 -0.000000345 -0.000002829 39 1 -0.000002131 -0.000000962 -0.000003005 40 1 -0.000001611 -0.000000219 0.000000427 41 1 0.000001550 -0.000002894 -0.000001533 42 1 -0.000000011 0.000001952 -0.000002401 43 1 0.000002150 0.000001544 0.000000374 44 1 0.000002639 -0.000004372 0.000009126 45 1 0.000002579 -0.000000199 -0.000004877 46 1 -0.000005070 -0.000001129 -0.000001734 47 1 -0.000001452 0.000004825 0.000001142 48 1 -0.000002710 0.000003350 0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034619 RMS 0.000008751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021672 RMS 0.000004723 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 --- 0.00113 0.00200 0.00212 0.00327 0.00430 Eigenvalues --- 0.00644 0.00823 0.00915 0.01434 0.01526 Eigenvalues --- 0.01552 0.01632 0.01735 0.01747 0.01806 Eigenvalues --- 0.01854 0.01991 0.02144 0.02274 0.02319 Eigenvalues --- 0.02337 0.02350 0.02373 0.02476 0.02591 Eigenvalues --- 0.02641 0.02761 0.02876 0.02937 0.03233 Eigenvalues --- 0.03581 0.03628 0.03784 0.04246 0.04307 Eigenvalues --- 0.04514 0.04547 0.04720 0.04887 0.05097 Eigenvalues --- 0.05264 0.05762 0.06097 0.06570 0.07229 Eigenvalues --- 0.07630 0.07790 0.08372 0.08411 0.09450 Eigenvalues --- 0.10311 0.10688 0.11025 0.11279 0.11507 Eigenvalues --- 0.11590 0.11801 0.11917 0.11936 0.12042 Eigenvalues --- 0.12706 0.13658 0.14656 0.15339 0.15874 Eigenvalues --- 0.16183 0.17321 0.17501 0.17668 0.17831 Eigenvalues --- 0.18025 0.18280 0.18616 0.19216 0.19287 Eigenvalues --- 0.19431 0.19496 0.19575 0.20750 0.21175 Eigenvalues --- 0.21754 0.22337 0.22518 0.23129 0.23400 Eigenvalues --- 0.25091 0.25798 0.26084 0.26305 0.27037 Eigenvalues --- 0.28713 0.28979 0.29561 0.30521 0.32652 Eigenvalues --- 0.32802 0.33244 0.33623 0.33677 0.33863 Eigenvalues --- 0.34338 0.34467 0.34619 0.35074 0.35617 Eigenvalues --- 0.35954 0.36052 0.36229 0.36247 0.36371 Eigenvalues --- 0.36634 0.36808 0.36871 0.37111 0.37411 Eigenvalues --- 0.37532 0.37600 0.38181 0.38608 0.41090 Eigenvalues --- 0.41557 0.42318 0.42627 0.44287 0.45174 Eigenvalues --- 0.45686 0.45802 0.45943 0.46840 0.47267 Eigenvalues --- 0.47456 0.48206 0.50606 0.50760 0.51793 Eigenvalues --- 0.55886 0.59340 1.21237 Angle between quadratic step and forces= 78.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064421 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30634 -0.00000 0.00000 -0.00003 -0.00003 3.30632 R2 3.25929 -0.00000 0.00000 -0.00000 -0.00000 3.25929 R3 2.58462 0.00000 0.00000 0.00000 0.00000 2.58462 R4 2.57110 -0.00002 0.00000 -0.00007 -0.00007 2.57103 R5 2.67740 -0.00000 0.00000 -0.00001 -0.00001 2.67739 R6 1.84392 -0.00000 0.00000 -0.00001 -0.00001 1.84391 R7 2.57085 -0.00001 0.00000 -0.00002 -0.00002 2.57083 R8 2.54937 0.00001 0.00000 0.00003 0.00003 2.54939 R9 2.75154 0.00000 0.00000 0.00003 0.00003 2.75157 R10 2.49754 -0.00000 0.00000 -0.00001 -0.00001 2.49753 R11 2.57376 0.00001 0.00000 0.00002 0.00002 2.57378 R12 2.50160 -0.00002 0.00000 -0.00002 -0.00002 2.50158 R13 2.46194 0.00001 0.00000 0.00003 0.00003 2.46197 R14 2.61624 -0.00000 0.00000 -0.00002 -0.00002 2.61622 R15 2.18577 0.00002 0.00000 0.00002 0.00002 2.18579 R16 2.03999 -0.00000 0.00000 -0.00001 -0.00001 2.03999 R17 2.03830 -0.00000 0.00000 -0.00001 -0.00001 2.03829 R18 2.95223 0.00000 0.00000 0.00000 0.00000 2.95224 R19 2.05828 -0.00001 0.00000 -0.00002 -0.00002 2.05826 R20 2.05687 -0.00001 0.00000 -0.00002 -0.00002 2.05684 R21 2.97721 0.00002 0.00000 0.00012 0.00012 2.97734 R22 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R23 2.91471 -0.00000 0.00000 -0.00002 -0.00002 2.91469 R24 2.85492 -0.00000 0.00000 -0.00002 -0.00002 2.85490 R25 2.06138 -0.00001 0.00000 -0.00002 -0.00002 2.06135 R26 2.06148 -0.00000 0.00000 -0.00001 -0.00001 2.06146 R27 2.06312 -0.00000 0.00000 0.00000 0.00000 2.06312 R28 2.06181 -0.00000 0.00000 -0.00001 -0.00001 2.06181 R29 2.59111 -0.00000 0.00000 0.00000 0.00000 2.59111 R30 2.03714 -0.00000 0.00000 -0.00000 -0.00000 2.03714 R31 2.78441 0.00001 0.00000 0.00002 0.00002 2.78443 R32 2.69972 -0.00001 0.00000 -0.00003 -0.00003 2.69969 R33 2.65507 0.00001 0.00000 0.00001 0.00001 2.65508 R34 2.65316 0.00001 0.00000 0.00002 0.00002 2.65318 R35 2.61865 0.00000 0.00000 0.00001 0.00001 2.61865 R36 2.04592 -0.00000 0.00000 -0.00001 -0.00001 2.04592 R37 2.65314 0.00001 0.00000 0.00002 0.00002 2.65316 R38 2.04594 -0.00000 0.00000 -0.00001 -0.00001 2.04593 R39 2.65016 0.00001 0.00000 0.00001 0.00001 2.65017 R40 2.62182 0.00000 0.00000 0.00000 0.00000 2.62182 R41 2.04620 -0.00000 0.00000 -0.00001 -0.00001 2.04619 R42 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R43 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R44 2.63825 -0.00000 0.00000 -0.00002 -0.00002 2.63823 R45 2.61584 0.00000 0.00000 0.00001 0.00001 2.61585 R46 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 R47 2.61571 0.00001 0.00000 0.00003 0.00003 2.61574 R48 2.63106 -0.00001 0.00000 -0.00003 -0.00003 2.63103 R49 2.04495 0.00000 0.00000 0.00001 0.00001 2.04496 R50 2.61626 0.00000 0.00000 0.00001 0.00001 2.61627 R51 2.04560 -0.00000 0.00000 -0.00001 -0.00001 2.04559 A1 1.55937 -0.00000 0.00000 0.00000 0.00000 1.55938 A2 1.87392 0.00000 0.00000 0.00005 0.00005 1.87397 A3 1.90608 0.00001 0.00000 0.00001 0.00001 1.90610 A4 2.11572 -0.00002 0.00000 -0.00015 -0.00015 2.11558 A5 2.26135 0.00001 0.00000 0.00013 0.00013 2.26149 A6 1.79497 -0.00001 0.00000 -0.00002 -0.00002 1.79495 A7 1.79310 -0.00001 0.00000 -0.00002 -0.00002 1.79308 A8 1.96736 -0.00000 0.00000 -0.00002 -0.00002 1.96734 A9 2.00253 0.00002 0.00000 0.00003 0.00003 2.00256 A10 2.12583 -0.00001 0.00000 -0.00002 -0.00002 2.12581 A11 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92809 A13 2.15047 -0.00001 0.00000 -0.00006 -0.00006 2.15041 A14 2.20459 0.00001 0.00000 0.00006 0.00006 2.20464 A15 1.98754 -0.00001 0.00000 -0.00005 -0.00005 1.98749 A16 1.89206 0.00000 0.00000 0.00013 0.00013 1.89219 A17 1.85444 0.00000 0.00000 -0.00011 -0.00011 1.85433 A18 1.92766 0.00000 0.00000 0.00008 0.00008 1.92774 A19 1.90772 0.00000 0.00000 -0.00004 -0.00004 1.90768 A20 1.89096 -0.00000 0.00000 -0.00002 -0.00002 1.89094 A21 1.91468 -0.00000 0.00000 -0.00005 -0.00005 1.91463 A22 1.92457 -0.00000 0.00000 -0.00001 -0.00001 1.92457 A23 1.86656 0.00000 0.00000 0.00003 0.00003 1.86659 A24 1.90012 0.00000 0.00000 0.00004 0.00004 1.90016 A25 1.92511 -0.00000 0.00000 0.00002 0.00002 1.92513 A26 1.93276 -0.00000 0.00000 -0.00003 -0.00003 1.93273 A27 1.96011 -0.00000 0.00000 -0.00003 -0.00003 1.96007 A28 1.93515 -0.00001 0.00000 -0.00008 -0.00008 1.93508 A29 1.87851 0.00001 0.00000 0.00006 0.00006 1.87857 A30 1.91331 0.00001 0.00000 0.00008 0.00008 1.91339 A31 1.89256 -0.00000 0.00000 -0.00003 -0.00003 1.89253 A32 1.88175 -0.00000 0.00000 0.00000 0.00000 1.88175 A33 1.93543 0.00001 0.00000 0.00008 0.00008 1.93551 A34 1.91862 -0.00001 0.00000 -0.00006 -0.00006 1.91857 A35 1.93320 -0.00000 0.00000 -0.00003 -0.00003 1.93316 A36 1.89251 -0.00000 0.00000 -0.00000 -0.00000 1.89251 A37 1.89613 0.00000 0.00000 0.00003 0.00003 1.89615 A38 1.88675 0.00000 0.00000 -0.00001 -0.00001 1.88674 A39 1.97950 0.00000 0.00000 0.00001 0.00001 1.97951 A40 2.13592 0.00000 0.00000 0.00004 0.00004 2.13596 A41 2.16750 -0.00000 0.00000 -0.00005 -0.00005 2.16746 A42 1.93137 0.00000 0.00000 -0.00001 -0.00001 1.93136 A43 2.09998 -0.00000 0.00000 0.00001 0.00001 2.09999 A44 2.25171 -0.00000 0.00000 -0.00000 -0.00000 2.25171 A45 1.98712 0.00000 0.00000 0.00002 0.00002 1.98714 A46 2.08988 0.00000 0.00000 0.00002 0.00002 2.08990 A47 2.20608 -0.00001 0.00000 -0.00003 -0.00003 2.20605 A48 2.11568 -0.00000 0.00000 0.00001 0.00001 2.11569 A49 2.09822 -0.00000 0.00000 -0.00002 -0.00002 2.09820 A50 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 A51 2.11158 -0.00000 0.00000 -0.00001 -0.00001 2.11158 A52 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10017 A53 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 A54 2.09246 -0.00000 0.00000 -0.00002 -0.00002 2.09244 A55 2.09737 -0.00000 0.00000 -0.00001 -0.00001 2.09736 A56 2.09334 0.00000 0.00000 0.00003 0.00003 2.09337 A57 2.09602 -0.00000 0.00000 -0.00002 -0.00002 2.09600 A58 2.09787 -0.00000 0.00000 -0.00002 -0.00002 2.09785 A59 2.08929 0.00001 0.00000 0.00004 0.00004 2.08933 A60 2.09279 -0.00001 0.00000 -0.00003 -0.00003 2.09277 A61 2.09321 0.00000 0.00000 0.00002 0.00002 2.09323 A62 2.09718 0.00000 0.00000 0.00000 0.00000 2.09719 A63 2.11094 0.00000 0.00000 0.00000 0.00000 2.11095 A64 2.08527 -0.00000 0.00000 -0.00002 -0.00002 2.08525 A65 2.08695 0.00000 0.00000 0.00002 0.00002 2.08697 A66 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A67 2.14927 0.00000 0.00000 0.00000 0.00000 2.14927 A68 2.03348 -0.00000 0.00000 -0.00000 -0.00000 2.03347 A69 2.09299 0.00001 0.00000 0.00004 0.00004 2.09302 A70 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A71 2.09972 -0.00001 0.00000 -0.00004 -0.00004 2.09968 A72 2.06489 0.00000 0.00000 0.00002 0.00002 2.06491 A73 2.07130 0.00001 0.00000 0.00004 0.00004 2.07134 A74 2.14700 -0.00001 0.00000 -0.00006 -0.00006 2.14694 A75 2.05546 0.00000 0.00000 0.00003 0.00003 2.05549 A76 2.10728 -0.00000 0.00000 -0.00002 -0.00002 2.10726 A77 2.12044 -0.00000 0.00000 -0.00001 -0.00001 2.12043 A78 2.08053 0.00000 0.00000 -0.00000 -0.00000 2.08053 A79 2.11717 -0.00000 0.00000 -0.00002 -0.00002 2.11716 A80 2.08548 0.00000 0.00000 0.00002 0.00002 2.08550 A81 2.08249 0.00000 0.00000 0.00001 0.00001 2.08250 A82 2.04378 -0.00000 0.00000 -0.00001 -0.00001 2.04377 A83 2.15692 0.00000 0.00000 -0.00001 -0.00001 2.15691 A84 3.14096 -0.00000 0.00000 -0.00003 -0.00003 3.14094 A85 3.14242 0.00000 0.00000 0.00004 0.00004 3.14245 D1 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00108 D2 3.11698 0.00000 0.00000 0.00012 0.00012 3.11711 D3 0.00622 -0.00000 0.00000 -0.00003 -0.00003 0.00619 D4 -3.11959 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D5 1.31208 0.00000 0.00000 0.00043 0.00043 1.31251 D6 -0.78053 0.00000 0.00000 0.00042 0.00042 -0.78010 D7 -2.88320 0.00000 0.00000 0.00045 0.00045 -2.88275 D8 -0.00387 0.00000 0.00000 0.00007 0.00007 -0.00380 D9 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13887 D10 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D11 -3.12800 -0.00000 0.00000 -0.00001 -0.00001 -3.12800 D12 3.13778 0.00000 0.00000 0.00007 0.00007 3.13785 D13 0.00629 -0.00000 0.00000 0.00006 0.00006 0.00635 D14 -1.62336 -0.00000 0.00000 -0.00109 -0.00109 -1.62445 D15 2.50671 -0.00000 0.00000 -0.00125 -0.00125 2.50546 D16 0.47752 -0.00000 0.00000 -0.00124 -0.00124 0.47628 D17 1.52630 -0.00000 0.00000 -0.00116 -0.00116 1.52513 D18 -0.62681 -0.00000 0.00000 -0.00133 -0.00133 -0.62814 D19 -2.65600 -0.00000 0.00000 -0.00132 -0.00132 -2.65732 D20 0.00313 -0.00001 0.00000 -0.00012 -0.00012 0.00300 D21 3.13748 0.00000 0.00000 0.00002 0.00002 3.13750 D22 -0.00112 0.00001 0.00000 0.00012 0.00012 -0.00100 D23 -3.13534 -0.00000 0.00000 -0.00003 -0.00003 -3.13536 D24 -0.00147 -0.00001 0.00000 -0.00007 -0.00007 -0.00155 D25 3.12963 -0.00000 0.00000 -0.00006 -0.00006 3.12957 D26 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D27 -3.12196 -0.00000 0.00000 -0.00011 -0.00011 -3.12207 D28 0.00943 -0.00000 0.00000 -0.00002 -0.00002 0.00940 D29 3.13724 -0.00000 0.00000 -0.00003 -0.00003 3.13721 D30 0.95020 -0.00000 0.00000 -0.00021 -0.00021 0.94999 D31 3.05767 -0.00000 0.00000 -0.00023 -0.00023 3.05744 D32 -1.10149 -0.00000 0.00000 -0.00023 -0.00023 -1.10172 D33 3.08383 0.00000 0.00000 -0.00001 -0.00001 3.08382 D34 -1.09189 0.00000 0.00000 -0.00003 -0.00003 -1.09192 D35 1.03214 0.00000 0.00000 -0.00003 -0.00003 1.03211 D36 -1.12049 0.00000 0.00000 -0.00001 -0.00001 -1.12050 D37 0.98697 0.00000 0.00000 -0.00003 -0.00003 0.98695 D38 3.11100 0.00000 0.00000 -0.00003 -0.00003 3.11097 D39 -1.08927 -0.00000 0.00000 -0.00000 -0.00000 -1.08927 D40 1.05790 0.00000 0.00000 0.00002 0.00002 1.05793 D41 3.11212 -0.00000 0.00000 0.00002 0.00002 3.11214 D42 3.09255 -0.00000 0.00000 0.00004 0.00004 3.09259 D43 -1.04347 0.00000 0.00000 0.00007 0.00007 -1.04341 D44 1.01075 0.00000 0.00000 0.00006 0.00006 1.01081 D45 0.97318 -0.00000 0.00000 0.00001 0.00001 0.97319 D46 3.12034 0.00000 0.00000 0.00004 0.00004 3.12038 D47 -1.10862 0.00000 0.00000 0.00003 0.00003 -1.10859 D48 -0.01608 -0.00000 0.00000 0.00003 0.00003 -0.01605 D49 3.13566 -0.00000 0.00000 0.00001 0.00001 3.13567 D50 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 D51 -1.06635 -0.00000 0.00000 -0.00002 -0.00002 -1.06637 D52 -2.11352 0.00000 0.00000 0.00004 0.00004 -2.11348 D53 1.03822 0.00000 0.00000 0.00002 0.00002 1.03824 D54 1.03284 -0.00000 0.00000 0.00015 0.00015 1.03299 D55 3.12538 -0.00000 0.00000 0.00016 0.00016 3.12554 D56 -1.07384 -0.00000 0.00000 0.00009 0.00009 -1.07375 D57 -1.12656 0.00000 0.00000 0.00021 0.00021 -1.12635 D58 0.96598 0.00000 0.00000 0.00022 0.00022 0.96620 D59 3.04994 0.00000 0.00000 0.00015 0.00015 3.05009 D60 3.10640 0.00000 0.00000 0.00018 0.00018 3.10658 D61 -1.08424 0.00000 0.00000 0.00019 0.00019 -1.08405 D62 0.99972 -0.00000 0.00000 0.00012 0.00012 0.99984 D63 2.32389 0.00000 0.00000 -0.00061 -0.00061 2.32328 D64 -0.84378 0.00000 0.00000 -0.00050 -0.00050 -0.84428 D65 -1.78533 -0.00000 0.00000 -0.00065 -0.00065 -1.78598 D66 1.33018 -0.00000 0.00000 -0.00054 -0.00054 1.32965 D67 0.27165 -0.00000 0.00000 -0.00064 -0.00064 0.27101 D68 -2.89603 -0.00000 0.00000 -0.00053 -0.00053 -2.89655 D69 -0.01004 0.00000 0.00000 0.00004 0.00004 -0.01000 D70 -3.13677 0.00000 0.00000 0.00005 0.00005 -3.13672 D71 3.11402 0.00000 0.00000 0.00001 0.00001 3.11403 D72 -0.01271 0.00000 0.00000 0.00002 0.00002 -0.01269 D73 2.93040 -0.00000 0.00000 -0.00001 -0.00001 2.93040 D74 -0.21442 -0.00000 0.00000 -0.00002 -0.00002 -0.21444 D75 -0.22685 0.00000 0.00000 -0.00002 -0.00002 -0.22686 D76 2.91152 0.00000 0.00000 -0.00003 -0.00003 2.91149 D77 3.13093 -0.00000 0.00000 -0.00002 -0.00002 3.13091 D78 -0.02335 0.00000 0.00000 0.00001 0.00001 -0.02334 D79 -0.00748 -0.00000 0.00000 -0.00001 -0.00001 -0.00749 D80 3.12142 0.00000 0.00000 0.00002 0.00002 3.12144 D81 -3.13254 0.00000 0.00000 0.00002 0.00002 -3.13251 D82 0.00205 0.00000 0.00000 0.00002 0.00002 0.00208 D83 0.00591 0.00000 0.00000 0.00001 0.00001 0.00592 D84 3.14050 -0.00000 0.00000 0.00001 0.00001 3.14051 D85 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D86 3.13883 0.00000 0.00000 0.00001 0.00001 3.13883 D87 -3.12491 -0.00000 0.00000 -0.00003 -0.00003 -3.12494 D88 0.00972 -0.00000 0.00000 -0.00002 -0.00002 0.00970 D89 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D90 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D91 0.00591 -0.00000 0.00000 -0.00001 -0.00001 0.00590 D92 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D93 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D94 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D95 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00232 D96 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D97 -0.00109 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D98 -3.13567 0.00000 0.00000 -0.00000 -0.00000 -3.13567 D99 3.13845 -0.00000 0.00000 -0.00001 -0.00001 3.13843 D100 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D101 -3.13308 0.00000 0.00000 0.00001 0.00001 -3.13308 D102 0.00993 0.00000 0.00000 0.00003 0.00003 0.00996 D103 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00096 D104 -3.14115 0.00000 0.00000 0.00005 0.00005 -3.14110 D105 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D106 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D107 -3.13876 -0.00000 0.00000 -0.00002 -0.00002 -3.13878 D108 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D109 3.14101 -0.00000 0.00000 -0.00002 -0.00002 3.14099 D110 -0.00072 -0.00000 0.00000 -0.00002 -0.00002 -0.00074 D111 -0.00202 -0.00000 0.00000 -0.00004 -0.00004 -0.00206 D112 3.13944 -0.00000 0.00000 -0.00005 -0.00005 3.13939 D113 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14058 D114 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D115 0.00115 0.00000 0.00000 0.00001 0.00001 0.00116 D116 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14088 -0.00000 0.00000 -0.00002 -0.00002 -3.14090 D119 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D120 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D121 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D122 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D123 -0.00298 0.00000 0.00000 0.00002 0.00002 -0.00296 D124 3.13910 0.00000 0.00000 0.00002 0.00002 3.13911 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-2.729388D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7496 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7247 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3677 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3605 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4168 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9758 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3491 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4561 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3028 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3844 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1567 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5755 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -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) 1.4735 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4286 -DE/DX = 0.0 ! ! R33 R(20,21) 1.405 -DE/DX = 0.0 ! ! R34 R(20,25) 1.404 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.404 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4024 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3842 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3456 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3705 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.2137 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5737 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.843 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7358 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7203 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7383 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4604 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4711 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2094 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3167 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8747 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4146 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2451 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4515 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3021 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.343 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6999 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2695 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9476 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8712 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.302 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7372 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3039 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8717 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6342 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.629 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4342 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8166 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8965 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9258 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.762 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4326 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6416 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.102 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4176 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3815 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1862 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6589 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3204 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0132 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8547 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7425 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3975 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.22 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.218 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5618 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9845 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3311 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6806 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8879 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1697 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9412 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0922 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1981 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7096 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9067 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9332 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.16 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9483 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4762 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5744 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3439 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1442 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5095 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9215 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7754 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3031 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.3106 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.679 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0104 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7711 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.737 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.492 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2055 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3043 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4902 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3185 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0996 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5819 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9625 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0494 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0617 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5971 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3547 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7397 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.2015 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.6966 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.1697 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2178 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8438 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2005 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.2213 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7856 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3638 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.0744 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.552 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.2889 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.3838 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.9898 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.253 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1721 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7655 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0573 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6431 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0885 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3111 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2505 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8811 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5388 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7488 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.4306 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.1787 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1237 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.6897 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.5623 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1354 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.2002 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.5479 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.2455 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4103 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.6147 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.3126 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.1923 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.7828 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.9151 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.7598 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.7847 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.5173 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9194 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6609 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3211 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0986 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0934 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4869 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.186 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0804 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5214 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.535 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3594 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7575 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9941 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1115 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2866 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1142 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3738 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.329 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1831 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5275 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9604 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5731 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7211 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4208 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.7271 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.8993 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.2866 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.9982 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.8159 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3881 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.3374 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4289 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8456 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4797 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1189 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3392 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9379 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2404 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8418 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.0458 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5556 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9404 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0448 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.338 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5575 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9716 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0896 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.133 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.985 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0627 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6609 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8191 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2208 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5122 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.571 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0552 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.972 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3983 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5738 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8386 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9657 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0423 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.1179 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8741 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9417 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0392 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0664 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9527 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0089 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9604 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9719 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0588 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8608 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1118 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1694 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.858 -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 0.478823D+01 0.121705D+02 0.405963D+02 x -0.462085D+01 -0.117450D+02 -0.391772D+02 y 0.339042D+00 0.861759D+00 0.287452D+01 z -0.120829D+01 -0.307117D+01 -0.102443D+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 0.416993D+03 0.617920D+02 0.687529D+02 aniso 0.251638D+03 0.372890D+02 0.414896D+02 xx 0.447849D+03 0.663643D+02 0.738403D+02 yx -0.664120D+02 -0.984125D+01 -0.109499D+02 yy 0.327146D+03 0.484780D+02 0.539390D+02 zx 0.466515D+02 0.691303D+01 0.769179D+01 zy -0.909285D+02 -0.134742D+02 -0.149921D+02 zz 0.475986D+03 0.705339D+02 0.784795D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.91721280 -15.79313055 3.21230340 9 -4.82855980 -20.49398139 3.78460430 9 2.23955500 -17.70950052 -3.14317497 8 -6.77231441 -16.62475789 -3.03622975 7 -7.52172858 -22.04895088 -2.92507383 7 -8.68605069 -21.92275614 -5.21367276 7 -5.66287215 -24.93947272 -5.25051270 7 -11.36268951 -14.70348195 -1.24406379 7 -19.59038062 -9.58667646 -11.95768157 6 -7.50509260 -23.68248007 -6.53519688 6 -5.73192650 -23.86312191 -2.99336923 6 -8.26420871 -20.39651636 -0.85404010 6 -6.68655802 -17.90676105 -0.68727834 6 -7.81971868 -16.19125245 1.46603856 6 -6.28869280 -13.74077843 1.84904209 6 -10.54624201 -15.54311797 0.92147397 6 -15.07983808 -14.68243387 1.04150025 6 -13.93216319 -14.21114756 -1.23327122 6 -18.63875779 -10.37122708 -10.15310337 6 -15.16180942 -13.23796063 -3.53410061 6 -17.80665717 -13.16501361 -3.75516341 6 -18.95365160 -12.22589087 -5.91381116 6 -17.46491959 -11.33892069 -7.92282000 6 -14.82268155 -11.41135441 -7.73126621 6 -13.69472577 -12.35242626 -5.55962263 6 -3.90403210 -18.51368017 -0.15773564 6 -2.03384062 -17.82944452 -1.89584551 6 0.47169902 -18.40266177 -1.40974347 6 1.25543510 -19.64525451 0.75443114 6 -0.58358635 -20.34013701 2.50303163 6 -3.08970877 -19.76913202 2.01506735 1 -7.99383184 -24.07893654 -8.47569343 1 -4.56301208 -24.33909077 -1.39281517 1 -8.43659660 -15.84336811 -3.17637649 1 -7.76684877 -17.27374758 3.21951648 1 -17.02914347 -14.42180721 1.57274304 1 -18.98977461 -13.86665697 -2.24065770 1 -20.99399715 -12.18585324 -6.05959706 1 -13.66789515 -10.72951652 -9.27674167 1 -11.65623923 -12.39387863 -5.41860615 1 -2.55297402 -16.85286489 -3.61168660 1 3.23429586 -20.05730705 1.06450514 1 -0.09127198 -21.31506000 4.23265953 1 -8.12379772 -21.45591690 0.90506553 1 -10.24174927 -19.92842946 -1.17172204 1 -6.23559597 -12.62840540 0.11425494 1 -7.15313520 -12.59598934 3.33183024 1 -4.35340958 -14.16920904 2.41666073 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.478823D+01 0.121705D+02 0.405963D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.478823D+01 0.121705D+02 0.405963D+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 0.416993D+03 0.617920D+02 0.687529D+02 aniso 0.251638D+03 0.372890D+02 0.414896D+02 xx 0.458330D+03 0.679175D+02 0.755684D+02 yx -0.598010D+02 -0.886160D+01 -0.985986D+01 yy 0.308568D+03 0.457251D+02 0.508760D+02 zx 0.565717D+02 0.838306D+01 0.932742D+01 zy -0.731296D+02 -0.108367D+02 -0.120574D+02 zz 0.484082D+03 0.717336D+02 0.798144D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9367230313,8. 0713029963,6.7593522728\F,-1.9959945088,10.8039203817,2.7283658842\F,2 .4202961438,9.2808365053,-0.0603981603\O,1.1118632702,8.4529148166,4.4 86846017\N,1.1100535807,11.2943094562,5.0579553188\N,2.1172035347,11.1 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