Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_IR.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98929.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= 98931. 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 10-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt=(maxcycles=500) freq EmpiricalDispers ion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000) ---------------------------------------------------------------------- 1/6=500,18=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=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,18=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=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,18=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= 288 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3101.5299562115 Hartrees. 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. SCF Done: E(RB3LYP) = -1795.86050591 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91954 -24.71884 -24.70300 -19.13903 -14.40786 Alpha occ. eigenvalues -- -14.35317 -14.34102 -14.32208 -14.30797 -10.28736 Alpha occ. eigenvalues -- -10.28091 -10.28068 -10.27812 -10.25053 -10.24268 Alpha occ. eigenvalues -- -10.23979 -10.23793 -10.23655 -10.22840 -10.22668 Alpha occ. eigenvalues -- -10.22428 -10.21897 -10.21873 -10.21590 -10.21462 Alpha occ. eigenvalues -- -10.21431 -10.21179 -10.21157 -10.20735 -10.20539 Alpha occ. eigenvalues -- -10.18805 -8.00582 -5.96846 -5.96480 -5.96213 Alpha occ. eigenvalues -- -1.25520 -1.24228 -1.08750 -1.05662 -1.00772 Alpha occ. eigenvalues -- -0.92431 -0.91443 -0.90149 -0.89862 -0.85732 Alpha occ. eigenvalues -- -0.84470 -0.83840 -0.82059 -0.79976 -0.78706 Alpha occ. eigenvalues -- -0.77962 -0.75959 -0.75351 -0.69482 -0.68282 Alpha occ. eigenvalues -- -0.66883 -0.65683 -0.64952 -0.63400 -0.62764 Alpha occ. eigenvalues -- -0.61704 -0.60727 -0.58342 -0.58191 -0.56837 Alpha occ. eigenvalues -- -0.55826 -0.55507 -0.54416 -0.53658 -0.51899 Alpha occ. eigenvalues -- -0.51001 -0.50414 -0.50166 -0.49360 -0.48463 Alpha occ. eigenvalues -- -0.48163 -0.48057 -0.47201 -0.46404 -0.46249 Alpha occ. eigenvalues -- -0.45841 -0.45743 -0.45035 -0.44753 -0.44371 Alpha occ. eigenvalues -- -0.43160 -0.43039 -0.42117 -0.41991 -0.40886 Alpha occ. eigenvalues -- -0.40639 -0.40196 -0.39892 -0.39276 -0.38644 Alpha occ. eigenvalues -- -0.38143 -0.37393 -0.37256 -0.36757 -0.36296 Alpha occ. eigenvalues -- -0.34668 -0.33682 -0.32522 -0.31968 -0.30877 Alpha occ. eigenvalues -- -0.30580 -0.29948 -0.29270 -0.28759 -0.28370 Alpha occ. eigenvalues -- -0.27226 -0.26775 -0.25587 Alpha virt. eigenvalues -- -0.08842 -0.06318 -0.05109 -0.04421 -0.03272 Alpha virt. eigenvalues -- -0.03150 -0.02339 -0.01219 -0.01062 -0.00483 Alpha virt. eigenvalues -- -0.00360 0.00122 0.00489 0.00997 0.01057 Alpha virt. eigenvalues -- 0.01722 0.01773 0.01974 0.02203 0.02291 Alpha virt. eigenvalues -- 0.02732 0.03139 0.03650 0.03721 0.04088 Alpha virt. eigenvalues -- 0.04423 0.04775 0.04917 0.05158 0.05457 Alpha virt. eigenvalues -- 0.06118 0.06442 0.06584 0.06923 0.07134 Alpha virt. eigenvalues -- 0.07288 0.07586 0.07863 0.07901 0.08255 Alpha virt. eigenvalues -- 0.08281 0.08705 0.08984 0.09298 0.09366 Alpha virt. eigenvalues -- 0.09613 0.09764 0.09855 0.10114 0.10265 Alpha virt. eigenvalues -- 0.10537 0.10896 0.11159 0.11513 0.11676 Alpha virt. eigenvalues -- 0.11889 0.11915 0.11997 0.12162 0.12318 Alpha virt. eigenvalues -- 0.12600 0.12730 0.12875 0.13061 0.13236 Alpha virt. eigenvalues -- 0.13403 0.13421 0.13681 0.13980 0.14151 Alpha virt. eigenvalues -- 0.14406 0.14512 0.14757 0.15048 0.15206 Alpha virt. eigenvalues -- 0.15361 0.15452 0.15799 0.15956 0.16223 Alpha virt. eigenvalues -- 0.16453 0.16599 0.16914 0.17020 0.17308 Alpha virt. eigenvalues -- 0.17755 0.17931 0.18141 0.18268 0.18356 Alpha virt. eigenvalues -- 0.18688 0.18910 0.19156 0.19537 0.19926 Alpha virt. eigenvalues -- 0.20003 0.20224 0.20359 0.20409 0.20682 Alpha virt. eigenvalues -- 0.21238 0.21381 0.21533 0.21793 0.22065 Alpha virt. eigenvalues -- 0.22445 0.22687 0.22771 0.23011 0.23185 Alpha virt. eigenvalues -- 0.23826 0.24056 0.24283 0.24324 0.24358 Alpha virt. eigenvalues -- 0.24796 0.24946 0.25330 0.25359 0.25596 Alpha virt. eigenvalues -- 0.25735 0.25953 0.26211 0.26620 0.26771 Alpha virt. eigenvalues -- 0.26839 0.27039 0.27236 0.27341 0.27435 Alpha virt. eigenvalues -- 0.27713 0.27850 0.28212 0.28408 0.28452 Alpha virt. eigenvalues -- 0.28881 0.29132 0.29649 0.29673 0.29958 Alpha virt. eigenvalues -- 0.30023 0.30346 0.30410 0.30645 0.30981 Alpha virt. eigenvalues -- 0.31185 0.31290 0.31602 0.31688 0.32170 Alpha virt. eigenvalues -- 0.32246 0.32662 0.33112 0.33457 0.34001 Alpha virt. eigenvalues -- 0.34163 0.34280 0.34627 0.34756 0.35349 Alpha virt. eigenvalues -- 0.35692 0.36023 0.36069 0.36496 0.36653 Alpha virt. eigenvalues -- 0.36945 0.37405 0.37924 0.38080 0.38488 Alpha virt. eigenvalues -- 0.38750 0.39395 0.39943 0.40420 0.40758 Alpha virt. eigenvalues -- 0.41053 0.41151 0.42033 0.42301 0.42419 Alpha virt. eigenvalues -- 0.43030 0.43821 0.44030 0.44137 0.44621 Alpha virt. eigenvalues -- 0.44950 0.45354 0.45599 0.46752 0.47108 Alpha virt. eigenvalues -- 0.47968 0.48784 0.48908 0.49182 0.50414 Alpha virt. eigenvalues -- 0.50576 0.51602 0.51799 0.52129 0.52929 Alpha virt. eigenvalues -- 0.53431 0.53774 0.54051 0.54424 0.54959 Alpha virt. eigenvalues -- 0.56089 0.56242 0.56788 0.57257 0.57377 Alpha virt. eigenvalues -- 0.58000 0.58077 0.58526 0.58932 0.59274 Alpha virt. eigenvalues -- 0.59382 0.60276 0.60469 0.60946 0.61415 Alpha virt. eigenvalues -- 0.61681 0.62532 0.62604 0.62863 0.63514 Alpha virt. eigenvalues -- 0.63945 0.64098 0.64412 0.65222 0.65610 Alpha virt. eigenvalues -- 0.65860 0.66045 0.66129 0.66582 0.67419 Alpha virt. eigenvalues -- 0.67757 0.68299 0.68805 0.69264 0.69860 Alpha virt. eigenvalues -- 0.70064 0.70598 0.71144 0.71572 0.71758 Alpha virt. eigenvalues -- 0.72098 0.72593 0.73510 0.73919 0.74139 Alpha virt. eigenvalues -- 0.74586 0.75336 0.75502 0.75927 0.76248 Alpha virt. eigenvalues -- 0.76403 0.77222 0.77434 0.77947 0.78270 Alpha virt. eigenvalues -- 0.79016 0.79511 0.80111 0.80266 0.81134 Alpha virt. eigenvalues -- 0.81744 0.82544 0.82751 0.83205 0.83782 Alpha virt. eigenvalues -- 0.84217 0.84719 0.85265 0.85681 0.86790 Alpha virt. eigenvalues -- 0.87041 0.87478 0.88271 0.88760 0.88822 Alpha virt. eigenvalues -- 0.89034 0.89485 0.89623 0.90680 0.91045 Alpha virt. eigenvalues -- 0.91479 0.91564 0.92748 0.93436 0.93725 Alpha virt. eigenvalues -- 0.93906 0.94521 0.94978 0.95166 0.95474 Alpha virt. eigenvalues -- 0.95950 0.96197 0.96986 0.97243 0.98346 Alpha virt. eigenvalues -- 0.98809 0.99019 0.99322 0.99700 1.00010 Alpha virt. eigenvalues -- 1.01019 1.01555 1.02020 1.02736 1.03118 Alpha virt. eigenvalues -- 1.03543 1.04031 1.04614 1.04828 1.05184 Alpha virt. eigenvalues -- 1.05682 1.06587 1.06620 1.06995 1.07577 Alpha virt. eigenvalues -- 1.08135 1.08866 1.10503 1.10846 1.12273 Alpha virt. eigenvalues -- 1.12390 1.12973 1.13809 1.14535 1.15191 Alpha virt. eigenvalues -- 1.16676 1.17702 1.18502 1.19580 1.21638 Alpha virt. eigenvalues -- 1.22377 1.24063 1.24331 1.25836 1.26791 Alpha virt. eigenvalues -- 1.27558 1.27936 1.28664 1.28756 1.29332 Alpha virt. eigenvalues -- 1.30583 1.31258 1.32109 1.33208 1.33601 Alpha virt. eigenvalues -- 1.34077 1.35657 1.36009 1.38158 1.39469 Alpha virt. eigenvalues -- 1.40427 1.42088 1.42513 1.43501 1.43984 Alpha virt. eigenvalues -- 1.44885 1.45097 1.45865 1.46278 1.47481 Alpha virt. eigenvalues -- 1.48199 1.48689 1.49816 1.50103 1.50363 Alpha virt. eigenvalues -- 1.50623 1.51132 1.51462 1.52580 1.53039 Alpha virt. eigenvalues -- 1.53733 1.53925 1.54675 1.54816 1.56142 Alpha virt. eigenvalues -- 1.56434 1.56732 1.56906 1.58716 1.59432 Alpha virt. eigenvalues -- 1.59701 1.60314 1.60675 1.61508 1.61830 Alpha virt. eigenvalues -- 1.62113 1.62760 1.64163 1.64513 1.65696 Alpha virt. eigenvalues -- 1.66417 1.66799 1.67549 1.68238 1.68465 Alpha virt. eigenvalues -- 1.68719 1.69301 1.70270 1.70718 1.71344 Alpha virt. eigenvalues -- 1.72179 1.72674 1.73184 1.73655 1.74010 Alpha virt. eigenvalues -- 1.74614 1.75095 1.75509 1.76264 1.76683 Alpha virt. eigenvalues -- 1.77770 1.78280 1.79387 1.80548 1.81174 Alpha virt. eigenvalues -- 1.81528 1.82823 1.84254 1.86094 1.86739 Alpha virt. eigenvalues -- 1.87337 1.87938 1.89585 1.89860 1.90334 Alpha virt. eigenvalues -- 1.90547 1.91296 1.91792 1.92230 1.93489 Alpha virt. eigenvalues -- 1.93968 1.94975 1.95026 1.95700 1.95900 Alpha virt. eigenvalues -- 1.96515 1.97402 1.97677 1.99013 1.99568 Alpha virt. eigenvalues -- 2.00509 2.01762 2.03371 2.04218 2.04718 Alpha virt. eigenvalues -- 2.04983 2.06611 2.07124 2.07555 2.08762 Alpha virt. eigenvalues -- 2.08887 2.09139 2.09349 2.10454 2.11267 Alpha virt. eigenvalues -- 2.11809 2.12670 2.13321 2.13699 2.14400 Alpha virt. eigenvalues -- 2.16706 2.17026 2.19489 2.20232 2.21226 Alpha virt. eigenvalues -- 2.21779 2.24243 2.24414 2.25822 2.26532 Alpha virt. eigenvalues -- 2.27878 2.29827 2.30567 2.30882 2.33034 Alpha virt. eigenvalues -- 2.33541 2.34497 2.34979 2.36058 2.36994 Alpha virt. eigenvalues -- 2.39794 2.40564 2.40861 2.42109 2.43041 Alpha virt. eigenvalues -- 2.44464 2.44543 2.44802 2.46005 2.47754 Alpha virt. eigenvalues -- 2.49450 2.51980 2.53074 2.55081 2.56286 Alpha virt. eigenvalues -- 2.58654 2.60009 2.60397 2.61062 2.61482 Alpha virt. eigenvalues -- 2.61835 2.62554 2.63152 2.63309 2.64139 Alpha virt. eigenvalues -- 2.64330 2.65976 2.66583 2.67143 2.68315 Alpha virt. eigenvalues -- 2.69460 2.69795 2.70012 2.70337 2.71352 Alpha virt. eigenvalues -- 2.72903 2.73010 2.74149 2.74887 2.74952 Alpha virt. eigenvalues -- 2.75363 2.75969 2.76930 2.77281 2.77803 Alpha virt. eigenvalues -- 2.79050 2.79731 2.79889 2.81107 2.81485 Alpha virt. eigenvalues -- 2.82222 2.83189 2.83417 2.84460 2.85286 Alpha virt. eigenvalues -- 2.86275 2.87954 2.88113 2.89833 2.89958 Alpha virt. eigenvalues -- 2.90577 2.91793 2.92581 2.93413 2.93625 Alpha virt. eigenvalues -- 2.94386 2.96193 2.97178 2.97447 2.98739 Alpha virt. eigenvalues -- 2.99252 2.99883 3.00853 3.01257 3.04776 Alpha virt. eigenvalues -- 3.06206 3.06255 3.07356 3.07665 3.08896 Alpha virt. eigenvalues -- 3.09832 3.12460 3.13252 3.14228 3.16585 Alpha virt. eigenvalues -- 3.17701 3.18289 3.19041 3.19940 3.20227 Alpha virt. eigenvalues -- 3.22201 3.23948 3.24946 3.26183 3.29110 Alpha virt. eigenvalues -- 3.33891 3.35217 3.36624 3.39965 3.41331 Alpha virt. eigenvalues -- 3.42586 3.46290 3.48683 3.50843 3.53113 Alpha virt. eigenvalues -- 3.54117 3.54858 3.56547 3.58891 3.60342 Alpha virt. eigenvalues -- 3.65414 3.67942 3.68386 3.69638 3.73966 Alpha virt. eigenvalues -- 3.77850 3.78218 3.79466 3.80079 3.81657 Alpha virt. eigenvalues -- 3.82036 3.84351 3.85301 3.88060 3.90259 Alpha virt. eigenvalues -- 3.90766 3.94196 3.95746 3.97271 3.97450 Alpha virt. eigenvalues -- 3.98029 3.98302 4.00162 4.01374 4.02963 Alpha virt. eigenvalues -- 4.05278 4.05763 4.06767 4.08298 4.12632 Alpha virt. eigenvalues -- 4.12954 4.14083 4.16528 4.18640 4.19166 Alpha virt. eigenvalues -- 4.23219 4.24345 4.35393 4.45239 4.48899 Alpha virt. eigenvalues -- 4.58607 4.61931 4.65894 4.81556 4.81597 Alpha virt. eigenvalues -- 4.83707 4.85784 4.87991 5.05860 5.10320 Alpha virt. eigenvalues -- 5.21445 5.44258 5.52257 5.72835 6.34092 Alpha virt. eigenvalues -- 6.37632 6.44785 6.51007 6.70897 6.80127 Alpha virt. eigenvalues -- 8.02529 17.28956 17.47107 17.52110 23.55103 Alpha virt. eigenvalues -- 23.58087 23.74238 23.75784 23.84131 23.84472 Alpha virt. eigenvalues -- 23.87481 23.89817 23.91575 23.92937 23.94324 Alpha virt. eigenvalues -- 23.95307 23.98484 23.99920 24.00273 24.04027 Alpha virt. eigenvalues -- 24.07240 24.07349 24.08419 24.15114 24.16175 Alpha virt. eigenvalues -- 24.45742 35.49085 35.54737 35.63081 35.69539 Alpha virt. eigenvalues -- 35.88978 50.01585 66.80056 66.82505 189.20784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.216391 0.001236 0.000011 -0.025631 -0.027460 0.016847 2 F 0.001236 9.002081 0.000148 -0.000826 -0.003358 0.000564 3 F 0.000011 0.000148 9.120452 0.000625 0.000632 0.000114 4 O -0.025631 -0.000826 0.000625 7.856831 0.014363 0.018255 5 N -0.027460 -0.003358 0.000632 0.014363 7.431356 0.118532 6 N 0.016847 0.000564 0.000114 0.018255 0.118532 6.922911 7 N -0.001406 -0.000510 0.000318 -0.005081 0.077133 -0.047180 8 N -0.161717 -0.000504 -0.000026 0.073076 0.001774 -0.009473 9 N 0.000057 0.000000 0.000000 -0.000000 -0.000000 0.000001 10 C 0.004819 -0.001691 0.000495 0.001605 -0.107799 0.196798 11 C 0.015284 0.011588 -0.006074 0.009817 -0.211913 -0.044527 12 C -0.012475 -0.127971 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-0.825515 -0.008755 0.036816 -0.081860 0.080651 -0.006893 13 C -7.523951 0.011506 -0.034984 -0.236864 -0.292221 -0.008853 14 C -0.813009 0.000373 0.032949 -0.253548 0.402126 -0.015339 15 C -0.504133 0.000489 -0.013762 -0.154742 -0.260545 0.007978 16 C 1.545531 -0.001269 0.011343 0.000713 -0.065017 0.076266 17 C -0.038656 -0.000441 -0.004079 -0.100333 -0.091342 0.603813 18 C 0.255308 0.000596 0.007626 0.079209 0.316246 -0.216238 19 C -0.000102 0.000024 -0.000011 -0.001827 -0.000380 0.007756 20 C -0.025808 -0.000256 0.000220 -0.000399 0.019693 -0.069133 21 C 0.001729 -0.000166 -0.000053 0.001395 0.012085 0.026238 22 C -0.001778 0.000015 -0.000043 -0.007054 -0.000497 0.010199 23 C 0.000135 -0.000008 -0.000019 0.028383 -0.001660 0.010017 24 C -0.004594 0.000139 0.000022 -0.020561 -0.010803 0.017836 25 C 0.002728 0.000320 0.000760 0.061282 -0.024759 -0.046297 26 C -0.582195 0.001540 -0.040798 0.343396 -0.384094 0.001646 27 C -1.207394 0.000291 -0.030207 -0.120274 0.035265 -0.000713 28 C -5.601090 0.000899 -0.009258 -0.122327 0.016292 -0.000092 29 C 4.542299 -0.000569 0.012984 0.058249 0.023365 0.000000 30 C -11.742774 0.000184 0.006326 -0.055778 0.130870 0.000126 31 C 28.808516 -0.003961 -0.013845 0.286181 0.073751 0.000581 32 H -0.003961 0.511449 0.000647 -0.002909 -0.000403 -0.000002 33 H -0.013845 0.000647 0.560304 0.004171 0.006993 -0.000071 34 H 0.286181 -0.002909 0.004171 0.829688 0.048653 -0.001408 35 H 0.073751 -0.000403 0.006993 0.048653 0.767863 -0.000289 36 H 0.000581 -0.000002 -0.000071 -0.001408 -0.000289 0.479553 37 H 0.000219 -0.000003 0.000015 0.000958 -0.000025 -0.012249 38 H -0.000014 0.000003 0.000000 -0.000306 0.000020 0.001958 39 H -0.000074 -0.000037 0.000006 0.002009 0.000157 -0.000460 40 H -0.008232 0.000334 -0.000133 -0.070013 -0.006770 0.001770 41 H 0.012677 0.000544 -0.005010 -0.052366 -0.010516 0.000058 42 H 0.094611 -0.000009 -0.000182 0.000649 -0.000809 0.000000 43 H -0.470855 0.000005 0.000178 -0.001000 -0.001737 0.000000 44 H 0.275051 -0.000081 -0.022944 0.006136 -0.030405 0.000777 45 H -0.175254 -0.001181 0.003255 -0.009980 0.030874 0.002255 46 H -0.019734 -0.000089 0.000496 0.030226 0.020921 0.000094 47 H -0.022483 0.000022 -0.000481 -0.013160 -0.045402 -0.000020 48 H 0.050404 0.000029 -0.001577 -0.009422 -0.006226 0.000466 37 38 39 40 41 42 1 S 0.041317 -0.001572 -0.000218 0.001815 -0.001938 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000045 0.000642 0.001316 3 F 0.000000 -0.000000 -0.000000 0.000005 -0.028031 -0.024627 4 O -0.000152 0.000040 0.000214 0.000590 0.007607 -0.000044 5 N -0.000193 0.000028 0.000165 -0.001422 0.003454 0.000296 6 N 0.000196 0.000006 0.000114 -0.002769 -0.012851 0.000325 7 N -0.000015 0.000000 0.000001 -0.000031 0.002366 -0.000176 8 N -0.002447 -0.000523 -0.001678 0.014536 -0.005570 -0.000004 9 N 0.000329 -0.001111 0.000037 -0.000458 -0.000000 0.000000 10 C -0.000004 0.000002 -0.000050 0.001608 -0.004309 0.000025 11 C 0.000220 -0.000002 0.000073 -0.001708 -0.011939 0.000679 12 C 0.000051 -0.000185 0.001168 -0.019916 0.006233 -0.002181 13 C 0.003956 -0.000041 -0.002812 0.076351 0.065295 0.014449 14 C 0.000471 0.000177 0.003129 -0.026313 -0.013812 -0.003220 15 C -0.001628 0.000106 -0.000791 0.029668 0.024687 0.001866 16 C -0.034386 0.000701 -0.000740 0.003747 0.007650 0.002135 17 C -0.078891 0.022132 -0.001949 0.099441 0.004574 0.000036 18 C 0.024388 -0.017144 -0.002079 -0.039763 -0.007991 0.000020 19 C 0.008779 -0.079607 -0.093937 0.040059 0.000062 -0.000000 20 C -0.028861 0.034287 0.068343 -0.135645 -0.003052 0.000010 21 C 0.407478 -0.042551 0.033035 -0.027373 -0.000325 0.000002 22 C 0.031892 0.298208 0.077159 -0.044808 -0.000212 0.000000 23 C -0.013992 0.004471 -0.005696 -0.098230 -0.000199 -0.000000 24 C -0.040426 0.059425 0.226719 0.153863 0.001307 -0.000007 25 C 0.010239 0.023408 -0.013625 0.370996 0.000589 -0.000030 26 C 0.000495 -0.000064 -0.000903 -0.003520 -0.034045 0.104108 27 C 0.000117 0.000010 0.000031 0.005503 0.565506 -0.115156 28 C -0.000016 0.000002 -0.000009 0.004962 -0.181072 -0.211885 29 C 0.000003 -0.000000 -0.000013 -0.000360 -0.238689 0.593909 30 C 0.000001 0.000001 0.000017 0.000290 0.156388 -0.160745 31 C 0.000219 -0.000014 -0.000074 -0.008232 0.012677 0.094611 32 H -0.000003 0.000003 -0.000037 0.000334 0.000544 -0.000009 33 H 0.000015 0.000000 0.000006 -0.000133 -0.005010 -0.000182 34 H 0.000958 -0.000306 0.002009 -0.070013 -0.052366 0.000649 35 H -0.000025 0.000020 0.000157 -0.006770 -0.010516 -0.000809 36 H -0.012249 0.001958 -0.000460 0.001770 0.000058 0.000000 37 H 0.609900 -0.033503 0.004497 -0.008885 0.000005 0.000000 38 H -0.033503 0.529309 -0.005305 0.005291 -0.000001 0.000000 39 H 0.004497 -0.005305 0.528798 -0.036743 -0.000098 0.000000 40 H -0.008885 0.005291 -0.036743 0.616684 0.003525 -0.000005 41 H 0.000005 -0.000001 -0.000098 0.003525 0.518614 -0.006841 42 H 0.000000 0.000000 0.000000 -0.000005 -0.006841 0.515961 43 H -0.000000 0.000000 -0.000000 0.000012 0.004118 -0.022772 44 H -0.000046 -0.000016 -0.000027 0.000179 0.002888 -0.000034 45 H -0.002351 0.000180 0.000131 -0.004286 -0.002000 -0.000224 46 H 0.000206 -0.000048 0.000555 -0.010409 -0.009406 -0.000017 47 H -0.000272 0.000027 -0.000153 0.004692 0.002439 0.000180 48 H -0.000050 0.000004 -0.000012 0.000794 0.004145 -0.000645 43 44 45 46 47 48 1 S 0.000180 -0.020842 -0.128981 0.011950 -0.023701 -0.018140 2 F -0.016678 -0.017002 -0.002937 -0.001952 0.001985 -0.002859 3 F 0.001678 -0.000007 -0.000130 -0.000026 -0.000129 -0.000418 4 O -0.000375 0.006085 0.003547 0.007505 -0.001419 0.000789 5 N -0.002073 -0.076948 0.045715 -0.004022 0.000453 0.002940 6 N -0.000749 -0.003217 -0.022075 0.001731 -0.000378 -0.001247 7 N -0.000009 0.002734 0.011498 -0.000043 0.000079 0.000264 8 N -0.000099 -0.006298 0.025161 0.020644 -0.010312 0.014774 9 N -0.000000 -0.000000 -0.000007 0.000003 -0.000000 0.000000 10 C -0.000111 -0.024371 -0.014248 -0.000681 0.000254 0.000263 11 C 0.001897 -0.029854 0.029456 0.002155 -0.001659 -0.005358 12 C -0.002204 0.422754 0.561999 0.022910 -0.015537 -0.042197 13 C 0.019206 -0.050548 -0.277542 -0.105771 0.018146 -0.082435 14 C -0.004776 -0.195210 0.209276 0.054103 -0.071402 -0.124078 15 C 0.003389 0.026501 -0.034895 0.392006 0.487219 0.467657 16 C -0.012021 0.083502 0.019108 -0.032549 0.045594 -0.019786 17 C 0.000051 0.039633 0.145304 -0.025409 0.039591 0.010544 18 C -0.000909 -0.107601 -0.116444 0.045756 -0.111681 0.025300 19 C 0.000000 0.000077 0.002312 -0.000436 0.000116 -0.000032 20 C -0.000034 -0.007484 0.017899 0.011640 -0.004187 0.001062 21 C -0.000023 -0.003812 0.011558 0.005965 -0.004143 0.001487 22 C -0.000001 -0.000987 0.005169 0.001370 0.000383 -0.000038 23 C 0.000001 0.000387 0.001157 0.001687 -0.000429 -0.000355 24 C 0.000022 0.000487 0.003459 -0.010133 0.002631 -0.000895 25 C 0.000081 0.001000 -0.045368 0.006159 -0.001907 -0.004984 26 C 0.009971 0.013584 -0.148546 -0.065805 0.052003 0.033088 27 C 0.088246 0.011671 -0.035663 0.016250 0.000209 0.020748 28 C 0.097837 -0.009394 0.026970 -0.001712 0.005768 -0.030248 29 C -0.221862 0.034531 -0.022293 0.004931 -0.002210 0.004096 30 C 0.784370 -0.049928 0.025139 -0.011596 -0.003851 0.062226 31 C -0.470855 0.275051 -0.175254 -0.019734 -0.022483 0.050404 32 H 0.000005 -0.000081 -0.001181 -0.000089 0.000022 0.000029 33 H 0.000178 -0.022944 0.003255 0.000496 -0.000481 -0.001577 34 H -0.001000 0.006136 -0.009980 0.030226 -0.013160 -0.009422 35 H -0.001737 -0.030405 0.030874 0.020921 -0.045402 -0.006226 36 H 0.000000 0.000777 0.002255 0.000094 -0.000020 0.000466 37 H -0.000000 -0.000046 -0.002351 0.000206 -0.000272 -0.000050 38 H 0.000000 -0.000016 0.000180 -0.000048 0.000027 0.000004 39 H -0.000000 -0.000027 0.000131 0.000555 -0.000153 -0.000012 40 H 0.000012 0.000179 -0.004286 -0.010409 0.004692 0.000794 41 H 0.004118 0.002888 -0.002000 -0.009406 0.002439 0.004145 42 H -0.022772 -0.000034 -0.000224 -0.000017 0.000180 -0.000645 43 H 0.526234 -0.001693 0.000628 -0.000140 0.000307 -0.000524 44 H -0.001693 0.606729 -0.080144 -0.003045 0.004116 0.001074 45 H 0.000628 -0.080144 0.647468 0.003368 -0.004535 -0.000461 46 H -0.000140 -0.003045 0.003368 0.497975 -0.036743 -0.029182 47 H 0.000307 0.004116 -0.004535 -0.036743 0.577566 -0.026556 48 H -0.000524 0.001074 -0.000461 -0.029182 -0.026556 0.552551 Mulliken charges: 1 1 S -0.337866 2 F -0.115588 3 F -0.156283 4 O 0.013299 5 N 0.165552 6 N 0.057688 7 N -0.105585 8 N 0.444171 9 N -0.153942 10 C -0.049481 11 C -0.160582 12 C -1.257822 13 C 0.419616 14 C -0.055320 15 C -0.790534 16 C 0.317089 17 C -0.105297 18 C -0.567620 19 C -1.800409 20 C 0.875573 21 C -0.373036 22 C -0.639448 23 C 2.181779 24 C -0.729100 25 C 0.081685 26 C 0.944812 27 C -0.054909 28 C -0.542341 29 C 0.142253 30 C -0.240668 31 C -0.973143 32 H 0.175511 33 H 0.190856 34 H 0.323527 35 H 0.245717 36 H 0.287674 37 H 0.112669 38 H 0.202197 39 H 0.221053 40 H 0.111031 41 H 0.234898 42 H 0.219052 43 H 0.222235 44 H 0.202043 45 H 0.296658 46 H 0.208343 47 H 0.158970 48 H 0.153024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337866 2 F -0.115588 3 F -0.156283 4 O 0.336826 5 N 0.165552 6 N 0.057688 7 N -0.105585 8 N 0.444171 9 N -0.153942 10 C 0.126031 11 C 0.030274 12 C -0.759122 13 C 0.419616 14 C 0.190397 15 C -0.270197 16 C 0.317089 17 C 0.182377 18 C -0.567620 19 C -1.800409 20 C 0.875573 21 C -0.260368 22 C -0.437251 23 C 2.181779 24 C -0.508047 25 C 0.192717 26 C 0.944812 27 C 0.179989 28 C -0.542341 29 C 0.361305 30 C -0.018434 31 C -0.973143 Electronic spatial extent (au): = 100223.0601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4451 Y= 0.3201 Z= -2.5766 Tot= 8.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.3119 YY= -204.4862 ZZ= -227.2572 XY= -68.4089 XZ= -64.0842 YZ= -5.4438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3732 YY= 7.1989 ZZ= -15.5721 XY= -68.4089 XZ= -64.0842 YZ= -5.4438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.5966 YYY= -5258.8387 ZZZ= -3815.4513 XYY= -738.0207 XXY= -1702.4985 XXZ= -1200.1174 XZZ= -767.1908 YZZ= -1560.9846 YYZ= -1220.2147 XYZ= -379.3958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.7117 YYYY= -96421.3717 ZZZZ= -57862.5226 XXXY= -2012.3098 XXXZ= -2583.1554 YYYX= -9031.9735 YYYZ= -27536.2301 ZZZX= -10039.7399 ZZZY= -23793.6144 XXYY= -16396.4956 XXZZ= -10648.5406 YYZZ= -22116.3547 XXYZ= -8413.8062 YYXZ= -3514.9407 ZZXY= -3963.3833 N-N= 3.101529956212D+03 E-N=-1.041125708533D+04 KE= 1.789734025383D+03 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 -0.000134809 0.000516723 -0.000749874 2 9 0.000317521 -0.000282893 0.000554223 3 9 -0.000010400 0.000004523 0.000049986 4 8 -0.000340906 -0.000106291 0.000999063 5 7 -0.000298597 -0.000661234 -0.000236744 6 7 -0.000264841 -0.000979948 0.000112364 7 7 -0.000109955 -0.000016235 -0.000335641 8 7 0.000519281 0.000386606 -0.000800290 9 7 -0.000186834 0.000124250 -0.000171217 10 6 0.000583970 -0.000308008 0.000584668 11 6 -0.000998568 -0.000140697 -0.001370595 12 6 -0.000343696 0.000122124 -0.000040163 13 6 0.000094248 -0.000004936 -0.000142508 14 6 -0.000215970 0.000550226 -0.000339637 15 6 0.000267781 0.000278660 0.000318846 16 6 -0.000093343 0.000037689 -0.000432537 17 6 -0.000178100 0.000074423 -0.000008275 18 6 0.000929501 -0.000233974 0.000290936 19 6 -0.000034351 0.000024197 -0.000035929 20 6 -0.000343837 0.000244054 -0.000261685 21 6 -0.000214973 0.000134272 0.000007716 22 6 0.000019697 -0.000039816 0.000195917 23 6 -0.000079767 0.000057268 -0.000078707 24 6 0.000179722 -0.000071852 -0.000038675 25 6 0.000001753 0.000079078 -0.000289005 26 6 0.000326884 0.000167177 0.000473599 27 6 -0.000268772 -0.000005102 0.000831953 28 6 0.000130147 -0.000071172 0.000216308 29 6 -0.000164942 0.000171875 -0.000066585 30 6 -0.000030699 0.000065681 0.000078672 31 6 -0.000053728 -0.000122950 0.000739448 32 1 0.000008113 -0.000029068 0.000020597 33 1 -0.000418953 -0.000649337 -0.000226197 34 1 0.000184067 0.000086946 -0.000069816 35 1 0.000265984 0.000259196 -0.000256068 36 1 0.000253217 -0.000175486 0.000244204 37 1 0.000051517 0.000015529 -0.000003359 38 1 -0.000039875 0.000018458 0.000025117 39 1 0.000005609 0.000009328 -0.000057680 40 1 0.000020600 0.000080413 -0.000136844 41 1 -0.000010275 0.000163029 -0.000307061 42 1 0.000176496 -0.000135168 0.000129476 43 1 -0.000002098 -0.000092739 0.000307108 44 1 -0.000017851 -0.000292261 -0.000246105 45 1 -0.000114033 -0.000451016 -0.000077094 46 1 0.000358348 0.000540616 0.000368485 47 1 0.000001528 0.000150291 0.000231965 48 1 0.000274192 0.000507549 -0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370595 RMS 0.000335260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016513 RMS 0.000834894 Search for a local minimum. Step number 1 out of a maximum of 288 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=-1.28820034D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09362311 RMS(Int)= 0.00101213 Iteration 2 RMS(Cart)= 0.00292096 RMS(Int)= 0.00005300 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00005300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00038 0.00000 -0.00134 -0.00131 3.31187 R2 3.26319 0.00075 0.00000 0.00253 0.00251 3.26570 R3 2.58693 -0.00006 0.00000 -0.00011 -0.00011 2.58681 R4 2.55770 -0.00004 0.00000 -0.00007 -0.00007 2.55763 R5 2.66805 0.00007 0.00000 0.00015 0.00015 2.66820 R6 1.83800 -0.00012 0.00000 -0.00023 -0.00023 1.83777 R7 2.56879 -0.00009 0.00000 -0.00030 -0.00028 2.56851 R8 2.55691 -0.00068 0.00000 -0.00142 -0.00139 2.55552 R9 2.74305 -0.00278 0.00000 -0.00727 -0.00727 2.73578 R10 2.49699 0.00034 0.00000 0.00065 0.00062 2.49761 R11 2.57352 0.00113 0.00000 0.00234 0.00230 2.57582 R12 2.49332 0.00024 0.00000 0.00040 0.00040 2.49372 R13 2.45905 -0.00096 0.00000 -0.00156 -0.00154 2.45751 R14 2.61489 -0.00092 0.00000 -0.00197 -0.00198 2.61291 R15 2.18417 -0.00028 0.00000 -0.00022 -0.00022 2.18396 R16 2.03936 0.00002 0.00000 0.00004 0.00004 2.03940 R17 2.03896 0.00020 0.00000 0.00055 0.00055 2.03951 R18 2.95366 -0.00374 0.00000 -0.01399 -0.01399 2.93967 R19 2.06009 -0.00009 0.00000 -0.00027 -0.00027 2.05982 R20 2.05776 0.00008 0.00000 0.00022 0.00022 2.05798 R21 2.97926 -0.00360 0.00000 -0.01404 -0.01404 2.96522 R22 2.89648 -0.00289 0.00000 -0.00985 -0.00985 2.88663 R23 2.91430 -0.00175 0.00000 -0.00616 -0.00616 2.90814 R24 2.85422 -0.00261 0.00000 -0.00832 -0.00832 2.84590 R25 2.06305 -0.00001 0.00000 -0.00003 -0.00003 2.06302 R26 2.06083 0.00003 0.00000 0.00009 0.00009 2.06092 R27 2.06388 -0.00004 0.00000 -0.00012 -0.00012 2.06377 R28 2.06202 0.00014 0.00000 0.00040 0.00040 2.06242 R29 2.59034 0.00035 0.00000 0.00079 0.00076 2.59111 R30 2.03705 0.00011 0.00000 0.00030 0.00030 2.03735 R31 2.78457 -0.00122 0.00000 -0.00344 -0.00344 2.78114 R32 2.70245 -0.00034 0.00000 -0.00082 -0.00082 2.70163 R33 2.65241 -0.00007 0.00000 -0.00017 -0.00017 2.65225 R34 2.65080 -0.00001 0.00000 -0.00003 -0.00003 2.65077 R35 2.61941 -0.00009 0.00000 -0.00017 -0.00017 2.61923 R36 2.04715 -0.00004 0.00000 -0.00010 -0.00010 2.04705 R37 2.65128 0.00010 0.00000 0.00024 0.00024 2.65152 R38 2.04636 0.00003 0.00000 0.00009 0.00009 2.04644 R39 2.64891 0.00008 0.00000 0.00019 0.00018 2.64909 R40 2.62189 -0.00016 0.00000 -0.00033 -0.00033 2.62156 R41 2.04645 0.00002 0.00000 0.00006 0.00006 2.04651 R42 2.04434 0.00014 0.00000 0.00039 0.00039 2.04473 R43 2.64279 -0.00087 0.00000 -0.00199 -0.00198 2.64080 R44 2.63764 -0.00151 0.00000 -0.00339 -0.00339 2.63425 R45 2.61740 -0.00023 0.00000 -0.00041 -0.00041 2.61698 R46 2.04179 -0.00022 0.00000 -0.00062 -0.00062 2.04117 R47 2.61778 0.00032 0.00000 0.00081 0.00080 2.61859 R48 2.63077 0.00026 0.00000 0.00064 0.00064 2.63141 R49 2.04514 -0.00014 0.00000 -0.00040 -0.00040 2.04474 R50 2.61632 -0.00046 0.00000 -0.00102 -0.00102 2.61530 R51 2.04592 -0.00017 0.00000 -0.00048 -0.00048 2.04544 A1 1.55778 -0.00084 0.00000 -0.00296 -0.00292 1.55487 A2 1.88317 0.00025 0.00000 0.00154 0.00154 1.88470 A3 1.90605 0.00142 0.00000 0.00510 0.00500 1.91105 A4 2.10491 0.00083 0.00000 0.00348 0.00326 2.10817 A5 2.27221 -0.00225 0.00000 -0.00879 -0.00900 2.26321 A6 1.79120 -0.00073 0.00000 -0.00292 -0.00287 1.78833 A7 1.79157 0.00022 0.00000 0.00155 0.00154 1.79311 A8 1.96913 -0.00032 0.00000 -0.00203 -0.00196 1.96717 A9 2.00717 -0.00016 0.00000 -0.00010 -0.00013 2.00704 A10 2.12380 0.00005 0.00000 -0.00013 -0.00012 2.12367 A11 2.15220 0.00011 0.00000 0.00027 0.00027 2.15247 A12 1.92879 -0.00075 0.00000 -0.00361 -0.00358 1.92521 A13 2.14953 -0.00031 0.00000 -0.00242 -0.00248 2.14705 A14 2.20485 0.00106 0.00000 0.00611 0.00605 2.21091 A15 1.98656 -0.00602 0.00000 -0.02976 -0.02983 1.95672 A16 1.90137 0.00186 0.00000 0.00157 0.00130 1.90267 A17 1.84711 0.00239 0.00000 0.01608 0.01616 1.86327 A18 1.92397 0.00120 0.00000 -0.00133 -0.00152 1.92245 A19 1.90779 0.00138 0.00000 0.00904 0.00918 1.91697 A20 1.89370 -0.00061 0.00000 0.00650 0.00644 1.90014 A21 1.92020 -0.00009 0.00000 -0.00037 -0.00035 1.91985 A22 1.92520 -0.00024 0.00000 0.00402 0.00401 1.92920 A23 1.86113 0.00091 0.00000 0.00912 0.00910 1.87024 A24 1.90342 0.00067 0.00000 0.00061 0.00059 1.90401 A25 1.92298 -0.00144 0.00000 -0.01375 -0.01375 1.90923 A26 1.93079 0.00017 0.00000 0.00039 0.00034 1.93113 A27 1.95630 -0.00057 0.00000 -0.00948 -0.00958 1.94672 A28 1.93655 -0.00198 0.00000 -0.01965 -0.01970 1.91685 A29 1.87902 0.00079 0.00000 0.00769 0.00779 1.88681 A30 1.91433 0.00145 0.00000 0.00238 0.00211 1.91644 A31 1.89446 -0.00005 0.00000 0.00949 0.00947 1.90393 A32 1.88083 0.00042 0.00000 0.01118 0.01119 1.89202 A33 1.93127 -0.00094 0.00000 -0.00675 -0.00677 1.92450 A34 1.92321 -0.00002 0.00000 0.00102 0.00102 1.92423 A35 1.93229 -0.00050 0.00000 -0.00332 -0.00333 1.92896 A36 1.89418 0.00053 0.00000 0.00370 0.00370 1.89788 A37 1.89400 0.00051 0.00000 0.00100 0.00097 1.89498 A38 1.88778 0.00047 0.00000 0.00475 0.00476 1.89253 A39 1.97859 0.00109 0.00000 0.00409 0.00398 1.98257 A40 2.12904 0.00155 0.00000 0.00657 0.00635 2.13540 A41 2.17538 -0.00263 0.00000 -0.01005 -0.01026 2.16512 A42 1.93100 -0.00001 0.00000 0.00055 0.00052 1.93152 A43 2.10483 0.00039 0.00000 0.00218 0.00219 2.10702 A44 2.24704 -0.00038 0.00000 -0.00259 -0.00258 2.24445 A45 1.98819 0.00007 0.00000 0.00031 0.00030 1.98849 A46 2.08930 -0.00078 0.00000 -0.00310 -0.00310 2.08620 A47 2.20555 0.00071 0.00000 0.00284 0.00284 2.20839 A48 2.11680 0.00020 0.00000 0.00080 0.00080 2.11760 A49 2.09713 -0.00068 0.00000 -0.00273 -0.00273 2.09440 A50 2.06924 0.00048 0.00000 0.00194 0.00194 2.07118 A51 2.11145 -0.00026 0.00000 -0.00110 -0.00110 2.11034 A52 2.09681 0.00014 0.00000 0.00060 0.00060 2.09741 A53 2.07475 0.00012 0.00000 0.00049 0.00049 2.07523 A54 2.09447 -0.00017 0.00000 -0.00066 -0.00066 2.09381 A55 2.10013 0.00004 0.00000 0.00007 0.00007 2.10020 A56 2.08854 0.00013 0.00000 0.00058 0.00058 2.08912 A57 2.09729 -0.00017 0.00000 -0.00074 -0.00074 2.09655 A58 2.10046 -0.00018 0.00000 -0.00076 -0.00076 2.09970 A59 2.08543 0.00035 0.00000 0.00150 0.00150 2.08693 A60 2.09596 -0.00020 0.00000 -0.00082 -0.00082 2.09515 A61 2.08851 0.00016 0.00000 0.00075 0.00075 2.08926 A62 2.09872 0.00004 0.00000 0.00006 0.00006 2.09878 A63 2.10975 -0.00021 0.00000 -0.00089 -0.00089 2.10886 A64 2.08190 0.00006 0.00000 0.00020 0.00020 2.08210 A65 2.09151 0.00014 0.00000 0.00070 0.00070 2.09222 A66 2.09854 0.00156 0.00000 0.00634 0.00629 2.10483 A67 2.14909 -0.00269 0.00000 -0.01057 -0.01061 2.13847 A68 2.03548 0.00113 0.00000 0.00406 0.00404 2.03952 A69 2.09446 -0.00065 0.00000 -0.00291 -0.00290 2.09155 A70 2.08738 0.00059 0.00000 0.00312 0.00311 2.09049 A71 2.10134 0.00006 0.00000 -0.00021 -0.00022 2.10112 A72 2.06921 -0.00001 0.00000 -0.00026 -0.00026 2.06895 A73 2.07194 0.00008 0.00000 0.00009 0.00009 2.07203 A74 2.14203 -0.00007 0.00000 0.00017 0.00017 2.14220 A75 2.05912 0.00004 0.00000 0.00077 0.00077 2.05989 A76 2.10117 -0.00024 0.00000 -0.00175 -0.00174 2.09943 A77 2.12289 0.00020 0.00000 0.00097 0.00097 2.12386 A78 2.08004 -0.00035 0.00000 -0.00143 -0.00143 2.07862 A79 2.12038 0.00045 0.00000 0.00243 0.00243 2.12281 A80 2.08277 -0.00010 0.00000 -0.00101 -0.00101 2.08176 A81 2.08436 -0.00085 0.00000 -0.00323 -0.00324 2.08112 A82 2.04360 0.00094 0.00000 0.00390 0.00389 2.04749 A83 2.15523 -0.00009 0.00000 -0.00067 -0.00066 2.15457 A84 3.13982 -0.00000 0.00000 -0.00011 -0.00011 3.13971 A85 3.14455 -0.00000 0.00000 -0.00006 -0.00006 3.14449 D1 -0.00165 -0.00004 0.00000 -0.00703 -0.00706 -0.00871 D2 3.12088 0.00036 0.00000 0.02643 0.02665 -3.13566 D3 0.00790 0.00009 0.00000 0.00641 0.00644 0.01433 D4 -3.10882 -0.00001 0.00000 0.00081 0.00079 -3.10803 D5 1.22354 0.00055 0.00000 0.00078 0.00078 1.22432 D6 -0.87706 -0.00007 0.00000 -0.00232 -0.00230 -0.87936 D7 -2.97443 -0.00068 0.00000 -0.01054 -0.01055 -2.98498 D8 -0.00166 0.00014 0.00000 0.00921 0.00927 0.00761 D9 3.13403 -0.00042 0.00000 -0.02256 -0.02276 3.11127 D10 0.00036 -0.00011 0.00000 -0.00833 -0.00837 -0.00801 D11 -3.13525 -0.00045 0.00000 -0.02122 -0.02119 3.12674 D12 -3.13458 0.00050 0.00000 0.02741 0.02732 -3.10726 D13 0.01299 0.00017 0.00000 0.01452 0.01450 0.02749 D14 -1.65593 -0.00023 0.00000 -0.00784 -0.00779 -1.66372 D15 2.47261 0.00103 0.00000 0.01362 0.01359 2.48620 D16 0.43949 -0.00042 0.00000 -0.00315 -0.00324 0.43625 D17 1.47836 -0.00091 0.00000 -0.04706 -0.04696 1.43141 D18 -0.67628 0.00035 0.00000 -0.02559 -0.02558 -0.70186 D19 -2.70940 -0.00110 0.00000 -0.04236 -0.04241 -2.75181 D20 0.00249 -0.00013 0.00000 -0.00749 -0.00753 -0.00504 D21 3.13688 -0.00002 0.00000 -0.00175 -0.00175 3.13513 D22 -0.00230 0.00006 0.00000 0.00272 0.00276 0.00046 D23 -3.13656 -0.00004 0.00000 -0.00312 -0.00312 -3.13968 D24 0.00107 0.00003 0.00000 0.00348 0.00347 0.00454 D25 3.13645 0.00037 0.00000 0.01684 0.01684 -3.12990 D26 -0.00511 -0.00002 0.00000 0.00563 0.00565 0.00055 D27 -3.12704 -0.00049 0.00000 -0.02908 -0.02894 3.12721 D28 0.01154 0.00009 0.00000 -0.00054 -0.00052 0.01102 D29 3.13625 0.00013 0.00000 0.00234 0.00234 3.13858 D30 0.89708 0.00066 0.00000 0.07405 0.07400 0.97107 D31 3.01078 0.00073 0.00000 0.07917 0.07910 3.08988 D32 -1.15004 0.00046 0.00000 0.07137 0.07131 -1.07873 D33 3.03938 -0.00033 0.00000 0.05360 0.05365 3.09304 D34 -1.13009 -0.00026 0.00000 0.05872 0.05876 -1.07134 D35 0.99227 -0.00053 0.00000 0.05091 0.05096 1.04324 D36 -1.16377 0.00050 0.00000 0.06635 0.06637 -1.09740 D37 0.94993 0.00057 0.00000 0.07147 0.07147 1.02141 D38 3.07230 0.00031 0.00000 0.06367 0.06368 3.13598 D39 -1.06515 -0.00018 0.00000 0.03253 0.03246 -1.03268 D40 1.08164 -0.00016 0.00000 0.01440 0.01449 1.09612 D41 3.13583 -0.00029 0.00000 0.02152 0.02152 -3.12583 D42 3.10738 -0.00034 0.00000 0.03009 0.03000 3.13738 D43 -1.02902 -0.00032 0.00000 0.01196 0.01203 -1.01699 D44 1.02518 -0.00045 0.00000 0.01907 0.01906 1.04423 D45 0.98976 0.00090 0.00000 0.04652 0.04645 1.03621 D46 3.13654 0.00092 0.00000 0.02839 0.02847 -3.11817 D47 -1.09244 0.00079 0.00000 0.03550 0.03550 -1.05694 D48 -0.02107 0.00013 0.00000 -0.00186 -0.00182 -0.02290 D49 3.13449 0.00036 0.00000 0.01388 0.01388 -3.13481 D50 2.06234 -0.00023 0.00000 -0.00449 -0.00450 2.05784 D51 -1.06528 0.00000 0.00000 0.01125 0.01121 -1.05407 D52 -2.11483 -0.00022 0.00000 -0.01248 -0.01246 -2.12729 D53 1.04073 0.00001 0.00000 0.00326 0.00325 1.04398 D54 1.02280 -0.00095 0.00000 -0.01593 -0.01594 1.00686 D55 3.11773 -0.00090 0.00000 -0.01500 -0.01501 3.10271 D56 -1.07784 -0.00065 0.00000 -0.01055 -0.01057 -1.08841 D57 -1.13648 0.00094 0.00000 0.01427 0.01430 -1.12218 D58 0.95844 0.00099 0.00000 0.01520 0.01522 0.97367 D59 3.04606 0.00124 0.00000 0.01965 0.01967 3.06573 D60 3.09591 -0.00035 0.00000 -0.00601 -0.00602 3.08989 D61 -1.09235 -0.00030 0.00000 -0.00508 -0.00510 -1.09745 D62 0.99527 -0.00005 0.00000 -0.00063 -0.00065 0.99461 D63 2.32084 0.00030 0.00000 0.01255 0.01254 2.33338 D64 -0.84203 0.00080 0.00000 0.05006 0.05001 -0.79202 D65 -1.79154 -0.00077 0.00000 -0.01153 -0.01151 -1.80305 D66 1.32878 -0.00027 0.00000 0.02599 0.02596 1.35474 D67 0.26774 0.00021 0.00000 0.00758 0.00764 0.27539 D68 -2.89512 0.00071 0.00000 0.04510 0.04511 -2.85001 D69 -0.01251 -0.00012 0.00000 -0.00480 -0.00484 -0.01735 D70 -3.13589 -0.00015 0.00000 -0.00784 -0.00786 3.13943 D71 3.10163 0.00000 0.00000 0.00147 0.00146 3.10309 D72 -0.02175 -0.00003 0.00000 -0.00156 -0.00156 -0.02331 D73 2.84466 0.00001 0.00000 0.00157 0.00158 2.84624 D74 -0.30087 0.00009 0.00000 0.00561 0.00562 -0.29525 D75 -0.31610 0.00004 0.00000 0.00480 0.00479 -0.31131 D76 2.82156 0.00012 0.00000 0.00884 0.00883 2.83038 D77 3.12484 0.00004 0.00000 0.00211 0.00211 3.12695 D78 -0.03777 0.00002 0.00000 0.00156 0.00156 -0.03621 D79 -0.01288 -0.00004 0.00000 -0.00186 -0.00186 -0.01474 D80 3.10769 -0.00005 0.00000 -0.00241 -0.00241 3.10528 D81 -3.12658 -0.00005 0.00000 -0.00243 -0.00243 -3.12901 D82 0.00836 -0.00001 0.00000 -0.00090 -0.00090 0.00746 D83 0.01118 0.00003 0.00000 0.00149 0.00149 0.01268 D84 -3.13706 0.00006 0.00000 0.00302 0.00302 -3.13404 D85 0.00566 0.00002 0.00000 0.00092 0.00092 0.00658 D86 3.13677 0.00000 0.00000 0.00027 0.00027 3.13704 D87 -3.11518 0.00003 0.00000 0.00146 0.00147 -3.11371 D88 0.01594 0.00002 0.00000 0.00081 0.00081 0.01674 D89 -3.14106 -0.00001 0.00000 -0.00051 -0.00052 -3.14157 D90 0.00347 0.00001 0.00000 0.00039 0.00039 0.00386 D91 0.01094 0.00000 0.00000 0.00014 0.00014 0.01108 D92 -3.12771 0.00002 0.00000 0.00105 0.00105 -3.12667 D93 3.13940 0.00000 0.00000 0.00015 0.00015 3.13955 D94 -0.00110 -0.00001 0.00000 -0.00029 -0.00029 -0.00139 D95 -0.00514 -0.00001 0.00000 -0.00075 -0.00075 -0.00589 D96 3.13755 -0.00002 0.00000 -0.00119 -0.00119 3.13635 D97 -0.00230 -0.00000 0.00000 -0.00020 -0.00020 -0.00249 D98 -3.13720 -0.00004 0.00000 -0.00173 -0.00173 -3.13893 D99 3.13820 0.00001 0.00000 0.00025 0.00025 3.13844 D100 0.00329 -0.00003 0.00000 -0.00129 -0.00129 0.00201 D101 -3.13100 0.00023 0.00000 0.01182 0.01190 -3.11909 D102 0.00630 0.00015 0.00000 0.00914 0.00921 0.01551 D103 -0.00249 -0.00002 0.00000 -0.00304 -0.00306 -0.00555 D104 3.13481 -0.00009 0.00000 -0.00572 -0.00576 3.12905 D105 -0.01061 -0.00011 0.00000 -0.00823 -0.00819 -0.01879 D106 3.13023 -0.00020 0.00000 -0.01209 -0.01203 3.11820 D107 -3.13870 0.00011 0.00000 0.00696 0.00694 -3.13175 D108 0.00214 0.00002 0.00000 0.00310 0.00310 0.00524 D109 -3.14002 -0.00002 0.00000 -0.00038 -0.00038 -3.14040 D110 0.00173 0.00001 0.00000 0.00120 0.00121 0.00294 D111 0.00590 0.00005 0.00000 0.00231 0.00233 0.00823 D112 -3.13554 0.00008 0.00000 0.00389 0.00392 -3.13162 D113 3.14136 0.00004 0.00000 0.00240 0.00241 -3.13942 D114 -0.00147 0.00001 0.00000 0.00064 0.00065 -0.00082 D115 -0.00039 0.00000 0.00000 0.00082 0.00081 0.00043 D116 3.13997 -0.00002 0.00000 -0.00094 -0.00094 3.13902 D117 -0.00005 -0.00001 0.00000 -0.00085 -0.00086 -0.00091 D118 -3.14062 -0.00004 0.00000 -0.00264 -0.00264 3.13992 D119 -3.14039 0.00002 0.00000 0.00093 0.00093 -3.13947 D120 0.00222 -0.00001 0.00000 -0.00086 -0.00085 0.00137 D121 3.13997 -0.00010 0.00000 -0.00494 -0.00492 3.13505 D122 -0.00088 -0.00000 0.00000 -0.00116 -0.00114 -0.00202 D123 -0.00262 -0.00006 0.00000 -0.00318 -0.00318 -0.00580 D124 3.13971 0.00003 0.00000 0.00060 0.00060 3.14031 Item Value Threshold Converged? Maximum Force 0.006017 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.389421 0.001800 NO RMS Displacement 0.093904 0.001200 NO Predicted change in Energy=-6.867307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986887 7.978671 6.681622 2 9 0 -1.997121 10.817073 2.846731 3 9 0 2.407310 9.465336 -0.043148 4 8 0 1.087572 8.364452 4.450551 5 7 0 1.103161 11.162691 5.078538 6 7 0 2.111211 10.964580 5.968485 7 7 0 2.672490 12.569675 4.473213 8 7 0 -0.507807 7.346030 6.479115 9 7 0 3.757396 4.243379 12.001164 10 6 0 3.022800 11.832231 5.564725 11 6 0 1.463755 12.119851 4.193890 12 6 0 -0.105866 10.368709 5.139460 13 6 0 -0.054198 9.148427 4.176052 14 6 0 -1.361183 8.298505 4.353791 15 6 0 -1.371502 7.075862 3.419275 16 6 0 -1.486616 7.847676 5.785230 17 6 0 -2.194099 7.291893 8.055040 18 6 0 -0.878377 7.028618 7.772856 19 6 0 2.980034 4.718195 11.289896 20 6 0 0.114661 6.446111 8.689647 21 6 0 -0.093440 6.431986 10.077570 22 6 0 0.839677 5.865670 10.931786 23 6 0 2.015313 5.303234 10.411879 24 6 0 2.238680 5.323319 9.028095 25 6 0 1.297785 5.890246 8.180848 26 6 0 0.074644 9.643665 2.736777 27 6 0 1.196947 9.318268 1.970337 28 6 0 1.310091 9.797853 0.676118 29 6 0 0.348431 10.604559 0.089096 30 6 0 -0.773227 10.939872 0.843054 31 6 0 -0.883580 10.458493 2.135895 32 1 0 3.968907 11.938044 6.073027 33 1 0 0.828477 12.439850 3.382210 34 1 0 0.952177 7.926805 5.308400 35 1 0 -2.215242 8.935975 4.117087 36 1 0 -2.735853 7.107917 8.968824 37 1 0 -0.982620 6.884574 10.499422 38 1 0 0.671501 5.863689 12.001577 39 1 0 3.147590 4.894190 8.624917 40 1 0 1.471829 5.902067 7.112980 41 1 0 1.974376 8.699209 2.393507 42 1 0 0.478491 10.959164 -0.924873 43 1 0 -1.559149 11.567490 0.443040 44 1 0 -0.959304 11.002161 4.897587 45 1 0 -0.203493 10.023753 6.167793 46 1 0 -0.496380 6.451815 3.603998 47 1 0 -2.270191 6.478721 3.587978 48 1 0 -1.358529 7.392453 2.374901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872633 0.000000 3 F 8.748146 5.438529 0.000000 4 O 4.661300 4.254753 4.811132 0.000000 5 N 5.425528 3.835644 5.550989 2.867883 0.000000 6 N 5.951035 5.161928 6.202833 3.180036 1.359198 7 N 7.614652 5.246172 5.486780 4.494038 2.192901 8 N 2.566531 5.240268 7.451798 2.774435 4.373070 9 N 9.366711 12.654310 13.196856 9.006828 10.141232 10 C 7.225906 5.798073 6.117946 4.124558 2.090377 11 C 6.568591 3.935700 5.088147 3.782910 1.352325 12 C 4.048559 3.005742 5.830228 2.432270 1.447710 13 C 4.030741 2.885554 4.895008 1.411952 2.492232 14 C 2.857273 3.003137 5.907292 2.451553 3.847312 15 C 3.750659 3.836126 5.654855 2.961594 5.057597 16 C 1.752567 4.208647 7.193710 2.945312 4.265640 17 C 1.728136 6.292232 9.564385 4.991201 5.891907 18 C 2.557187 6.314324 8.821749 4.084986 5.317556 19 C 8.214076 11.543631 12.300458 7.978298 9.145226 20 C 4.000063 7.596354 9.520171 4.753579 6.021907 21 C 4.721942 8.668220 10.857435 6.065687 6.985825 22 C 6.096823 9.896056 11.656082 6.950666 7.898631 23 C 6.789314 10.184965 11.259856 6.765293 7.975575 24 C 6.313745 9.291534 9.973575 5.614930 7.140495 25 C 4.996760 7.973884 9.035841 4.481182 6.120530 26 C 5.263742 2.383524 3.633334 2.366312 2.974750 27 C 6.441676 3.635457 2.353876 2.659547 3.615467 28 C 7.605230 4.085097 1.353441 4.043575 4.613773 29 C 7.840985 3.626476 2.356756 4.958498 5.076974 30 C 6.910707 2.351109 3.615996 4.807224 4.637867 31 C 5.589012 1.368883 4.069956 3.691623 3.619694 32 H 8.026835 6.874522 6.779415 4.868786 3.130923 33 H 6.733887 3.302142 4.803490 4.221060 2.141054 34 H 4.171888 4.807475 5.755307 0.972507 3.247552 35 H 2.844065 2.280331 6.241455 3.368444 4.110287 36 H 2.460187 7.196081 10.640732 6.050805 6.805406 37 H 4.448564 8.663569 11.370916 6.562360 7.213789 38 H 6.794032 10.745639 12.690954 7.965232 8.728930 39 H 7.135981 9.743512 9.827449 5.806179 7.486695 40 H 4.937459 7.375078 8.048738 3.646850 5.652348 41 H 6.597063 4.523665 2.590689 2.264932 3.746619 42 H 8.874173 4.513739 2.594090 5.999892 6.039253 43 H 7.337435 2.555909 4.515332 5.772758 5.360932 44 H 4.054055 2.305934 6.173069 3.368538 2.076602 45 H 3.491943 3.856930 6.760467 2.714599 2.047193 46 H 4.243311 4.677730 5.551072 2.623688 5.188946 47 H 3.512000 4.409684 6.632040 3.946465 5.961615 48 H 4.641450 3.515458 4.932073 3.352091 5.252073 6 7 8 9 10 6 N 0.000000 7 N 2.264332 0.000000 8 N 4.495988 6.436179 0.000000 9 N 9.180288 11.277157 7.636191 0.000000 10 C 1.321678 1.363063 5.781634 9.977877 0.000000 11 C 2.214280 1.319622 5.647891 11.324889 2.095838 12 C 2.440855 3.606577 3.330589 9.976344 3.480129 13 C 3.346674 4.384982 2.959476 9.991002 4.312671 14 C 4.666124 5.876025 2.480416 10.056153 5.759591 15 C 5.809466 6.902654 3.190859 10.391215 6.821722 16 C 4.763721 6.427816 1.300458 8.895417 6.021639 17 C 6.031421 8.022977 2.308690 7.764381 7.350672 18 C 5.261672 7.362038 1.382692 6.864876 6.570367 19 C 8.251642 10.402283 6.497243 1.155700 9.131753 20 C 5.639814 7.862496 2.466530 5.393301 6.872605 21 C 6.503036 8.759590 3.735780 4.828990 7.696712 22 C 7.228419 9.487679 4.881952 3.505493 8.316923 23 C 7.197486 9.407487 5.099587 2.585337 8.193762 24 C 6.418823 8.569995 4.258151 3.508833 7.414560 25 C 5.595094 7.762161 2.876693 4.832874 6.717660 26 C 4.041827 4.280835 4.429839 11.338193 4.634517 27 C 4.419435 4.360419 5.208166 11.529435 4.751144 28 C 5.478338 4.894594 6.556750 12.849052 5.565119 29 C 6.148514 5.336985 7.223815 13.927779 6.216265 30 C 5.881381 5.263770 6.689644 13.779440 6.123750 31 C 4.890158 4.750345 5.356509 12.549495 5.376230 32 H 2.099903 2.153848 6.425921 9.715730 1.079206 33 H 3.242013 2.146515 6.109294 12.249370 3.153987 34 H 3.317703 5.021280 1.959446 8.138180 4.427813 35 H 5.124560 6.100863 3.320005 10.947672 6.158007 36 H 6.882581 8.904577 3.349557 7.717703 8.189574 37 H 6.837224 9.055131 4.074463 5.630177 8.054435 38 H 8.030570 10.278642 5.838295 3.485420 9.087638 39 H 6.706739 8.739304 4.896725 3.492057 7.583980 40 H 5.229505 7.270966 2.530963 5.645299 6.322139 41 H 4.234513 4.448937 4.968353 10.739677 4.579481 42 H 7.084080 6.045387 8.297383 14.931022 7.025001 43 H 6.660749 5.929033 7.440447 14.679866 6.877209 44 H 3.252122 3.978331 4.009036 10.880680 4.122044 45 H 2.506538 4.198166 2.712882 9.117542 3.747432 46 H 5.723232 6.944457 3.010989 9.668722 6.721455 47 H 6.707193 7.893887 3.495268 10.588212 7.783531 48 H 6.141094 6.888806 4.191714 11.346995 7.005901 11 12 13 14 15 11 C 0.000000 12 C 2.534622 0.000000 13 C 3.336744 1.555607 0.000000 14 C 4.754842 2.545357 1.569129 0.000000 15 C 5.837854 3.924757 2.569733 1.538922 0.000000 16 C 5.430334 2.946031 2.516590 1.505987 2.491323 17 C 7.183144 4.725264 4.803378 3.925081 4.713136 18 C 6.649453 4.322934 4.255568 3.679093 4.381674 19 C 10.365178 8.903873 8.912929 8.931648 9.297372 20 C 7.363641 5.295208 5.263417 4.940559 5.511994 21 C 8.330328 6.315289 6.496808 6.152456 6.810353 22 C 9.214309 7.397462 7.564089 7.350679 7.924121 23 C 9.243045 7.612939 7.612748 7.554655 7.969268 24 C 8.376329 6.787808 6.590225 6.607561 6.896642 25 C 7.398064 5.592576 5.336852 5.245588 5.585996 26 C 3.191286 2.516180 1.527539 2.546721 3.025021 27 C 3.586675 3.583865 2.541533 3.642087 3.704691 28 C 4.217820 4.717227 3.812162 4.786337 4.703731 29 C 4.515462 5.076238 4.357252 5.140845 5.147812 30 C 4.198160 4.385283 3.851643 4.432582 4.682459 31 C 3.536303 3.103918 2.562496 3.132525 3.650661 32 H 3.136877 4.465213 5.250319 6.679212 7.694360 33 H 1.079260 2.872376 3.498966 4.784277 5.797727 34 H 4.368693 2.666625 1.946115 2.530034 3.113259 35 H 4.866003 2.747261 2.172262 1.091702 2.158439 36 H 8.096677 5.675705 5.858806 4.960418 5.714890 37 H 8.552929 6.452680 6.780265 6.317538 7.093398 38 H 10.036294 8.245493 8.517921 8.279418 8.905006 39 H 8.641729 7.259734 6.938471 7.082437 7.230532 40 H 6.868914 5.131744 4.636072 4.624067 4.806847 41 H 3.899090 3.828172 2.737587 3.889631 3.857766 42 H 5.340382 6.120968 5.438930 6.190945 6.113439 43 H 4.848910 5.060184 4.695968 5.100924 5.391466 44 H 2.759644 1.090010 2.185442 2.786929 4.215583 45 H 3.327106 1.089033 2.180714 2.758139 4.196267 46 H 6.026337 4.225187 2.791862 2.172634 1.090594 47 H 6.792042 4.714171 3.519061 2.173564 1.092099 48 H 5.798474 4.250889 2.833526 2.176452 1.091383 16 17 18 19 20 16 C 0.000000 17 C 2.441611 0.000000 18 C 2.234159 1.371155 0.000000 19 C 7.748933 6.622678 5.709199 0.000000 20 C 3.600570 2.539378 1.471714 4.237612 0.000000 21 C 4.729620 3.040203 2.506752 3.721969 1.403509 22 C 5.985568 4.417417 3.779285 2.454805 2.426880 23 C 6.335896 5.218103 4.279584 1.429640 2.807977 24 C 5.546745 4.946882 3.768250 2.455917 2.426245 25 C 4.162140 3.764797 2.489584 3.724224 1.402728 26 C 3.867321 6.241951 5.754026 10.288702 6.757412 27 C 4.890558 7.254584 6.574092 10.544869 7.387134 28 C 6.142294 8.544452 7.926017 11.884609 8.768116 29 C 6.588911 8.994136 8.563445 12.924107 9.555983 30 C 5.873304 8.206057 7.958085 12.725280 9.085772 31 C 4.527434 6.839671 6.598439 11.474941 7.749023 32 H 6.824710 7.968547 7.105494 8.962132 7.201614 33 H 5.676461 7.581079 7.174437 11.259869 8.037619 34 H 2.486230 4.224476 3.198626 7.084185 3.785065 35 H 2.120847 4.267426 4.334728 9.809676 5.704049 36 H 3.499015 1.078121 2.210621 6.615853 2.939618 37 H 4.837890 2.758367 2.732357 4.584831 2.161380 38 H 6.872892 5.081986 4.652017 2.673569 3.408544 39 H 6.185690 5.882803 4.635752 2.676035 3.407537 40 H 3.781628 4.032136 2.688498 4.595962 2.150295 41 H 4.920098 7.170055 6.313990 9.798243 6.940920 42 H 7.653005 10.061335 9.640580 13.943027 10.627277 43 H 6.510090 8.753652 8.648179 13.607766 9.850720 44 H 3.319148 5.025964 4.905381 9.791232 6.024177 45 H 2.555009 3.871340 3.464467 8.032418 4.388678 46 H 2.772503 4.837330 4.225873 8.611848 5.122229 47 H 2.704800 4.541110 4.444405 9.485982 5.631661 48 H 3.442961 5.742149 5.431468 10.268979 6.553005 21 22 23 24 25 21 C 0.000000 22 C 1.386039 0.000000 23 C 2.415094 1.403124 0.000000 24 C 2.787350 2.423921 1.401840 0.000000 25 C 2.413824 2.788929 2.415974 1.387269 0.000000 26 C 8.014386 9.056307 9.028441 7.932788 6.724741 27 C 8.701893 9.610184 9.383489 8.176599 7.094501 28 C 10.083961 10.993729 10.746348 9.520465 8.461117 29 C 10.833986 11.843240 11.723584 10.553210 9.412889 30 C 10.298516 11.407519 11.450330 10.373627 9.145000 31 C 8.939088 10.071312 10.172129 9.144449 7.884712 32 H 7.928159 8.382920 8.164734 7.448537 6.939284 33 H 9.042799 10.010797 10.087424 9.192916 8.132926 34 H 5.106152 5.990276 5.835999 4.719042 3.538075 35 H 6.804364 8.074616 8.409448 7.550278 6.175109 36 H 2.944240 4.263896 5.283263 5.285288 4.286475 37 H 1.083253 2.132105 3.390561 3.870283 3.400695 38 H 2.147067 1.082932 2.155709 3.404357 3.871810 39 H 3.870309 3.404685 2.154670 1.082969 2.147348 40 H 3.394065 3.870946 3.396574 2.142586 1.082022 41 H 8.274116 9.067453 8.707964 7.448775 6.468490 42 H 11.911180 12.909473 12.762184 11.572493 10.453675 43 H 11.015710 12.176982 12.304285 11.274588 10.013333 44 H 6.961929 8.125972 8.469565 7.716051 6.481198 45 H 5.310298 6.408860 6.724483 6.019935 4.836539 46 H 6.486131 7.471619 7.346774 6.178583 4.947923 47 H 6.845088 7.998663 8.143276 7.159590 5.845614 48 H 7.864736 8.965682 8.963296 7.841315 6.559089 26 27 28 29 30 26 C 0.000000 27 C 1.397454 0.000000 28 C 2.407575 1.384849 0.000000 29 C 2.829928 2.431788 1.385698 0.000000 30 C 2.446472 2.789615 2.381657 1.392482 0.000000 31 C 1.393986 2.378259 2.716539 2.393444 1.383958 32 H 5.617832 5.601701 6.385636 7.119934 7.129993 33 H 2.967069 3.445784 3.812483 3.800439 3.355995 34 H 3.214174 3.624741 5.008688 5.897119 5.656404 35 H 2.765801 4.049409 5.001107 5.057797 4.100524 36 H 7.291592 8.326547 9.611159 10.029401 9.195864 37 H 8.305964 9.133382 10.499572 11.134850 10.475434 38 H 10.024020 10.622428 12.006309 12.825266 12.343724 39 H 8.165213 8.225625 9.518704 10.644428 10.605681 40 H 5.924764 6.180029 7.525722 8.527040 8.350552 41 H 2.149143 1.080140 2.144229 3.403581 3.869599 42 H 3.911689 3.404550 2.145548 1.082032 2.166273 43 H 3.410514 3.871395 3.379124 2.165958 1.082399 44 H 2.753845 4.006707 4.941792 4.998985 4.059279 45 H 3.463192 4.480801 5.700917 6.131274 5.432929 46 H 3.356493 3.708471 4.799145 5.505772 5.276562 47 H 4.029846 4.764539 5.684539 6.010150 5.447695 48 H 2.693119 3.225351 3.974083 4.296073 3.908108 31 32 33 34 35 31 C 0.000000 32 H 6.421582 0.000000 33 H 2.900037 4.165887 0.000000 34 H 4.454687 5.076943 4.908470 0.000000 35 H 2.831343 7.147155 4.699086 3.531316 0.000000 36 H 7.832381 8.756116 8.505540 5.260308 5.210776 37 H 9.095674 8.345546 9.208467 5.637055 6.816289 38 H 10.993734 9.105953 10.842694 7.009554 8.940773 39 H 9.450884 7.536749 9.476352 5.001588 8.088048 40 H 7.147051 6.614372 7.554810 2.761542 5.636884 41 H 3.365911 5.292171 4.035221 3.184039 4.536484 42 H 3.387360 7.881105 4.567919 6.947897 6.063898 43 H 2.133547 7.898953 3.885934 6.575186 4.566612 44 H 2.815715 5.152165 2.749450 3.644220 2.540804 45 H 4.111900 4.591558 3.829093 2.543879 3.071774 46 H 4.284708 7.492236 6.136856 2.679347 3.064114 47 H 4.457558 8.654826 6.721543 3.929434 2.514174 48 H 3.111800 7.919603 5.592305 3.772308 2.480248 36 37 38 39 40 36 H 0.000000 37 H 2.338041 0.000000 38 H 4.728187 2.456582 0.000000 39 H 6.295534 4.953184 4.297997 0.000000 40 H 4.754242 4.296235 4.953825 2.471830 0.000000 41 H 8.243377 8.817176 10.102113 7.394936 5.509082 42 H 11.092761 12.216859 13.895835 11.623532 9.548195 43 H 9.693369 11.108235 13.080861 11.559820 9.261314 44 H 5.907303 6.952382 8.917965 8.250265 6.068717 45 H 4.770820 5.405968 7.218364 6.601487 4.548448 46 H 5.850390 6.926080 8.498775 6.396432 4.060668 47 H 5.437484 7.042060 8.934230 7.565305 5.173091 48 H 6.742240 8.149055 9.956457 8.099946 5.716780 41 42 43 44 45 41 H 0.000000 42 H 4.284473 0.000000 43 H 4.951480 2.528483 0.000000 44 H 4.492269 5.997512 4.530165 0.000000 45 H 4.554423 7.186516 6.082246 1.772556 0.000000 46 H 3.552564 6.463532 6.106657 4.753243 4.406538 47 H 4.936971 6.927875 6.024267 4.888252 4.847055 48 H 3.579974 5.194668 4.604700 4.421913 4.758559 46 47 48 46 H 0.000000 47 H 1.774087 0.000000 48 H 1.771661 1.771325 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): 0.2318178 0.0724022 0.0654372 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 3120.6308725800 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3120.5720972796 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= 0.060987 -0.009471 0.013425 Rot= 0.999999 0.000445 0.000839 -0.001439 Ang= 0.20 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. SCF Done: E(RB3LYP) = -1795.86073896 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0034 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 0.000709117 -0.000601503 -0.000453344 2 9 -0.000492784 0.000520800 -0.000835834 3 9 -0.000245064 0.000076205 0.000056966 4 8 0.000902828 0.000741433 -0.002584822 5 7 0.000156149 0.000173256 0.001978708 6 7 -0.000649856 0.001042183 -0.000142827 7 7 0.000630363 0.000241484 -0.000055904 8 7 -0.000959139 -0.001357471 0.000820862 9 7 -0.000015227 0.000004608 -0.000011730 10 6 0.000668463 -0.000187434 -0.000442073 11 6 0.000449079 0.000356213 0.000235029 12 6 0.000264996 0.000963921 -0.000349688 13 6 -0.000383139 -0.000240902 0.000405654 14 6 0.000278228 -0.001440924 -0.000309985 15 6 -0.000592192 -0.000471150 -0.000338248 16 6 -0.001657298 0.001476079 -0.000007597 17 6 0.000168812 0.000299041 0.000493981 18 6 -0.000172231 -0.000460980 0.000749458 19 6 0.000030011 -0.000026303 0.000035703 20 6 -0.000075656 0.000086622 0.000039881 21 6 -0.000010731 -0.000061241 -0.000020443 22 6 0.000055633 -0.000005094 0.000045429 23 6 -0.000056859 0.000050629 -0.000064286 24 6 0.000084941 -0.000026925 -0.000008847 25 6 0.000093914 -0.000028220 -0.000011194 26 6 0.000593769 -0.001124591 -0.000608178 27 6 -0.000533027 -0.000187482 0.000412615 28 6 0.000192847 0.000024814 -0.000144738 29 6 0.000039068 0.000135872 0.000110365 30 6 -0.000076711 0.000170482 -0.000005192 31 6 -0.000325589 -0.000559857 -0.000565439 32 1 -0.000014334 0.000093771 -0.000036040 33 1 0.000143089 0.000229172 0.000521704 34 1 -0.000705156 0.000637496 0.000727570 35 1 0.000417877 -0.000516423 0.000277177 36 1 0.000145997 -0.000092802 0.000052142 37 1 -0.000009989 -0.000024085 -0.000037171 38 1 0.000026868 -0.000017503 -0.000012095 39 1 -0.000003740 0.000014476 0.000032131 40 1 0.000048607 -0.000100689 0.000124085 41 1 0.000054512 0.000003539 0.000133141 42 1 0.000073287 -0.000025690 0.000007768 43 1 -0.000006368 0.000007727 -0.000028620 44 1 0.000122603 -0.000146895 0.000701365 45 1 0.000589191 0.000305320 -0.000558112 46 1 -0.000076631 0.000105948 -0.000093075 47 1 0.000035527 -0.000079356 -0.000195238 48 1 0.000085944 0.000022428 -0.000041012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584822 RMS 0.000517271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469228 RMS 0.000707955 Search for a local minimum. Step number 2 out of a maximum of 288 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= -2.33D-04 DEPred=-6.87D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 2.61D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00252 0.00336 0.00649 Eigenvalues --- 0.01013 0.01115 0.01216 0.01386 0.01510 Eigenvalues --- 0.01578 0.01635 0.01691 0.01691 0.01761 Eigenvalues --- 0.01948 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02136 0.02144 0.02158 0.02159 0.02180 Eigenvalues --- 0.02188 0.02194 0.02196 0.02212 0.02231 Eigenvalues --- 0.02236 0.02254 0.02269 0.02285 0.02318 Eigenvalues --- 0.02422 0.02479 0.02514 0.04102 0.04470 Eigenvalues --- 0.04621 0.05212 0.05391 0.05530 0.05564 Eigenvalues --- 0.05796 0.06215 0.07142 0.09468 0.12789 Eigenvalues --- 0.15686 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16263 Eigenvalues --- 0.17123 0.17362 0.17743 0.21999 0.22367 Eigenvalues --- 0.22483 0.22966 0.23138 0.23500 0.23691 Eigenvalues --- 0.23978 0.24054 0.24578 0.24793 0.24985 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25338 0.26183 0.28223 0.28930 Eigenvalues --- 0.29603 0.30354 0.32146 0.33293 0.34564 Eigenvalues --- 0.34676 0.34692 0.34754 0.34817 0.35087 Eigenvalues --- 0.35357 0.35598 0.35642 0.35648 0.35675 Eigenvalues --- 0.35724 0.35780 0.35939 0.36093 0.36158 Eigenvalues --- 0.36241 0.39164 0.40976 0.41476 0.42156 Eigenvalues --- 0.42574 0.43400 0.43960 0.45149 0.45183 Eigenvalues --- 0.46293 0.46430 0.46503 0.46776 0.47141 Eigenvalues --- 0.47889 0.47913 0.48237 0.48904 0.50702 Eigenvalues --- 0.51182 0.52873 0.53146 0.54295 0.57962 Eigenvalues --- 0.61481 0.64201 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.76861552D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69272 0.30728 Iteration 1 RMS(Cart)= 0.04783115 RMS(Int)= 0.00052913 Iteration 2 RMS(Cart)= 0.00103902 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31187 -0.00042 0.00040 -0.00135 -0.00095 3.31092 R2 3.26570 0.00045 -0.00077 0.00182 0.00105 3.26675 R3 2.58681 0.00010 0.00003 0.00007 0.00010 2.58691 R4 2.55763 -0.00025 0.00002 -0.00029 -0.00027 2.55736 R5 2.66820 -0.00097 -0.00005 -0.00120 -0.00125 2.66695 R6 1.83777 0.00045 0.00007 0.00039 0.00046 1.83823 R7 2.56851 -0.00018 0.00009 -0.00031 -0.00023 2.56828 R8 2.55552 0.00077 0.00043 0.00022 0.00064 2.55616 R9 2.73578 0.00214 0.00223 0.00001 0.00224 2.73802 R10 2.49761 0.00042 -0.00019 0.00064 0.00046 2.49807 R11 2.57582 -0.00041 -0.00071 0.00054 -0.00015 2.57567 R12 2.49372 0.00050 -0.00012 0.00065 0.00053 2.49425 R13 2.45751 0.00114 0.00047 0.00033 0.00081 2.45832 R14 2.61291 0.00067 0.00061 -0.00005 0.00056 2.61347 R15 2.18396 -0.00002 0.00007 -0.00010 -0.00004 2.18392 R16 2.03940 -0.00002 -0.00001 -0.00001 -0.00003 2.03938 R17 2.03951 -0.00041 -0.00017 -0.00041 -0.00058 2.03893 R18 2.93967 0.00347 0.00430 0.00128 0.00558 2.94525 R19 2.05982 -0.00034 0.00008 -0.00068 -0.00059 2.05923 R20 2.05798 -0.00068 -0.00007 -0.00101 -0.00108 2.05689 R21 2.96522 0.00309 0.00431 0.00071 0.00503 2.97025 R22 2.88663 0.00101 0.00303 -0.00238 0.00065 2.88728 R23 2.90814 0.00074 0.00189 -0.00123 0.00066 2.90880 R24 2.84590 0.00208 0.00256 0.00012 0.00267 2.84857 R25 2.06302 -0.00069 0.00001 -0.00115 -0.00114 2.06187 R26 2.06092 -0.00014 -0.00003 -0.00019 -0.00022 2.06071 R27 2.06377 -0.00002 0.00004 -0.00008 -0.00004 2.06373 R28 2.06242 0.00005 -0.00012 0.00025 0.00013 2.06255 R29 2.59111 -0.00043 -0.00023 -0.00017 -0.00041 2.59070 R30 2.03735 -0.00001 -0.00009 0.00011 0.00002 2.03737 R31 2.78114 0.00024 0.00106 -0.00114 -0.00008 2.78105 R32 2.70163 0.00003 0.00025 -0.00032 -0.00006 2.70156 R33 2.65225 0.00000 0.00005 -0.00006 -0.00001 2.65224 R34 2.65077 0.00022 0.00001 0.00028 0.00029 2.65106 R35 2.61923 0.00006 0.00005 -0.00001 0.00005 2.61928 R36 2.04705 -0.00002 0.00003 -0.00007 -0.00004 2.04701 R37 2.65152 -0.00006 -0.00007 0.00002 -0.00005 2.65147 R38 2.04644 -0.00002 -0.00003 0.00001 -0.00001 2.04643 R39 2.64909 -0.00007 -0.00006 -0.00001 -0.00007 2.64902 R40 2.62156 0.00003 0.00010 -0.00010 -0.00000 2.62156 R41 2.04651 -0.00002 -0.00002 -0.00001 -0.00003 2.04649 R42 2.04473 -0.00012 -0.00012 -0.00001 -0.00013 2.04459 R43 2.64080 -0.00047 0.00061 -0.00146 -0.00085 2.63996 R44 2.63425 0.00152 0.00104 0.00044 0.00148 2.63573 R45 2.61698 0.00003 0.00013 -0.00019 -0.00006 2.61692 R46 2.04117 0.00009 0.00019 -0.00013 0.00006 2.04123 R47 2.61859 -0.00026 -0.00025 -0.00001 -0.00026 2.61833 R48 2.63141 -0.00019 -0.00020 0.00004 -0.00015 2.63126 R49 2.04474 -0.00001 0.00012 -0.00019 -0.00007 2.04468 R50 2.61530 0.00010 0.00031 -0.00028 0.00003 2.61533 R51 2.04544 0.00002 0.00015 -0.00018 -0.00003 2.04541 A1 1.55487 0.00101 0.00090 0.00092 0.00179 1.55665 A2 1.88470 -0.00178 -0.00047 -0.00570 -0.00617 1.87853 A3 1.91105 -0.00109 -0.00154 -0.00023 -0.00175 1.90930 A4 2.10817 -0.00003 -0.00100 0.00127 0.00035 2.10852 A5 2.26321 0.00113 0.00277 -0.00152 0.00132 2.26453 A6 1.78833 0.00086 0.00088 0.00066 0.00152 1.78985 A7 1.79311 -0.00028 -0.00047 -0.00003 -0.00051 1.79261 A8 1.96717 0.00105 0.00060 0.00184 0.00242 1.96959 A9 2.00704 -0.00015 0.00004 -0.00056 -0.00053 2.00651 A10 2.12367 0.00016 0.00004 0.00051 0.00054 2.12421 A11 2.15247 -0.00002 -0.00008 0.00005 -0.00004 2.15243 A12 1.92521 0.00066 0.00110 0.00022 0.00130 1.92651 A13 2.14705 -0.00023 0.00076 -0.00167 -0.00089 2.14616 A14 2.21091 -0.00043 -0.00186 0.00140 -0.00044 2.21047 A15 1.95672 0.00341 0.00917 -0.00342 0.00575 1.96247 A16 1.90267 -0.00075 -0.00040 0.00401 0.00365 1.90632 A17 1.86327 -0.00169 -0.00496 -0.00240 -0.00737 1.85590 A18 1.92245 -0.00037 0.00047 0.00339 0.00388 1.92633 A19 1.91697 -0.00102 -0.00282 -0.00211 -0.00496 1.91200 A20 1.90014 0.00034 -0.00198 0.00047 -0.00148 1.89866 A21 1.91985 -0.00108 0.00011 -0.00431 -0.00421 1.91565 A22 1.92920 0.00083 -0.00123 0.00275 0.00152 1.93072 A23 1.87024 -0.00086 -0.00280 -0.00476 -0.00755 1.86269 A24 1.90401 0.00074 -0.00018 0.00726 0.00709 1.91109 A25 1.90923 0.00165 0.00422 0.00217 0.00639 1.91562 A26 1.93113 -0.00131 -0.00011 -0.00339 -0.00352 1.92761 A27 1.94672 -0.00065 0.00294 -0.00313 -0.00019 1.94653 A28 1.91685 0.00260 0.00605 0.00481 0.01088 1.92772 A29 1.88681 -0.00076 -0.00239 -0.00266 -0.00508 1.88173 A30 1.91644 -0.00093 -0.00065 0.00182 0.00122 1.91766 A31 1.90393 0.00042 -0.00291 -0.00030 -0.00321 1.90071 A32 1.89202 -0.00069 -0.00344 -0.00058 -0.00401 1.88801 A33 1.92450 -0.00002 0.00208 -0.00312 -0.00104 1.92346 A34 1.92423 0.00032 -0.00031 0.00187 0.00155 1.92578 A35 1.92896 -0.00010 0.00102 -0.00204 -0.00101 1.92795 A36 1.89788 -0.00007 -0.00114 0.00180 0.00066 1.89854 A37 1.89498 -0.00004 -0.00030 -0.00027 -0.00056 1.89442 A38 1.89253 -0.00010 -0.00146 0.00187 0.00041 1.89294 A39 1.98257 -0.00143 -0.00122 -0.00131 -0.00256 1.98001 A40 2.13540 -0.00029 -0.00195 0.00209 0.00014 2.13553 A41 2.16512 0.00173 0.00315 -0.00064 0.00251 2.16762 A42 1.93152 -0.00023 -0.00016 -0.00055 -0.00073 1.93079 A43 2.10702 0.00029 -0.00067 0.00194 0.00127 2.10829 A44 2.24445 -0.00007 0.00079 -0.00148 -0.00069 2.24376 A45 1.98849 -0.00040 -0.00009 -0.00077 -0.00087 1.98762 A46 2.08620 0.00036 0.00095 -0.00056 0.00040 2.08660 A47 2.20839 0.00005 -0.00087 0.00136 0.00049 2.20889 A48 2.11760 -0.00014 -0.00024 0.00001 -0.00023 2.11737 A49 2.09440 0.00029 0.00084 -0.00055 0.00029 2.09469 A50 2.07118 -0.00015 -0.00060 0.00054 -0.00006 2.07112 A51 2.11034 0.00007 0.00034 -0.00032 0.00002 2.11037 A52 2.09741 -0.00006 -0.00019 0.00007 -0.00012 2.09729 A53 2.07523 -0.00000 -0.00015 0.00024 0.00009 2.07533 A54 2.09381 0.00002 0.00020 -0.00028 -0.00008 2.09373 A55 2.10020 0.00002 -0.00002 0.00014 0.00012 2.10032 A56 2.08912 -0.00004 -0.00018 0.00014 -0.00004 2.08908 A57 2.09655 -0.00002 0.00023 -0.00035 -0.00012 2.09643 A58 2.09970 -0.00001 0.00023 -0.00033 -0.00010 2.09960 A59 2.08693 0.00002 -0.00046 0.00068 0.00022 2.08715 A60 2.09515 -0.00001 0.00025 -0.00040 -0.00015 2.09500 A61 2.08926 -0.00002 -0.00023 0.00026 0.00003 2.08929 A62 2.09878 0.00003 -0.00002 0.00014 0.00012 2.09890 A63 2.10886 0.00006 0.00027 -0.00022 0.00005 2.10891 A64 2.08210 0.00008 -0.00006 0.00039 0.00033 2.08243 A65 2.09222 -0.00014 -0.00022 -0.00016 -0.00038 2.09184 A66 2.10483 -0.00225 -0.00193 -0.00240 -0.00432 2.10052 A67 2.13847 0.00274 0.00326 0.00153 0.00481 2.14328 A68 2.03952 -0.00049 -0.00124 0.00081 -0.00043 2.03909 A69 2.09155 0.00040 0.00089 -0.00035 0.00054 2.09209 A70 2.09049 -0.00029 -0.00096 0.00059 -0.00037 2.09013 A71 2.10112 -0.00011 0.00007 -0.00027 -0.00020 2.10091 A72 2.06895 0.00005 0.00008 0.00012 0.00020 2.06915 A73 2.07203 -0.00016 -0.00003 -0.00021 -0.00024 2.07179 A74 2.14220 0.00011 -0.00005 0.00009 0.00004 2.14224 A75 2.05989 -0.00001 -0.00024 0.00014 -0.00010 2.05979 A76 2.09943 -0.00007 0.00054 -0.00095 -0.00041 2.09902 A77 2.12386 0.00008 -0.00030 0.00081 0.00051 2.12437 A78 2.07862 0.00014 0.00044 -0.00021 0.00023 2.07884 A79 2.12281 -0.00009 -0.00075 0.00079 0.00004 2.12285 A80 2.08176 -0.00005 0.00031 -0.00058 -0.00027 2.08149 A81 2.08112 0.00149 0.00100 0.00188 0.00288 2.08400 A82 2.04749 -0.00134 -0.00120 -0.00143 -0.00263 2.04486 A83 2.15457 -0.00015 0.00020 -0.00046 -0.00027 2.15431 A84 3.13971 0.00000 0.00003 -0.00005 -0.00001 3.13969 A85 3.14449 0.00001 0.00002 0.00024 0.00026 3.14475 D1 -0.00871 0.00037 0.00217 0.01152 0.01368 0.00497 D2 -3.13566 -0.00021 -0.00819 0.00107 -0.00716 3.14037 D3 0.01433 -0.00031 -0.00198 -0.00884 -0.01084 0.00350 D4 -3.10803 -0.00007 -0.00024 -0.00405 -0.00429 -3.11232 D5 1.22432 -0.00036 -0.00024 -0.00957 -0.00983 1.21449 D6 -0.87936 -0.00111 0.00071 -0.01760 -0.01690 -0.89626 D7 -2.98498 0.00053 0.00324 -0.01213 -0.00887 -2.99385 D8 0.00761 -0.00043 -0.00285 -0.00673 -0.00960 -0.00199 D9 3.11127 -0.00030 0.00699 -0.01871 -0.01165 3.09962 D10 -0.00801 0.00036 0.00257 0.00541 0.00799 -0.00002 D11 3.12674 0.00035 0.00651 -0.00108 0.00542 3.13216 D12 -3.10726 0.00026 -0.00840 0.01869 0.01031 -3.09694 D13 0.02749 0.00025 -0.00445 0.01220 0.00775 0.03524 D14 -1.66372 0.00061 0.00239 0.00843 0.01082 -1.65290 D15 2.48620 -0.00066 -0.00418 0.00361 -0.00057 2.48563 D16 0.43625 0.00025 0.00100 0.00228 0.00331 0.43955 D17 1.43141 0.00070 0.01443 -0.00619 0.00822 1.43963 D18 -0.70186 -0.00056 0.00786 -0.01101 -0.00316 -0.70502 D19 -2.75181 0.00035 0.01303 -0.01234 0.00071 -2.75110 D20 -0.00504 0.00037 0.00231 0.00614 0.00847 0.00343 D21 3.13513 0.00006 0.00054 0.00071 0.00125 3.13638 D22 0.00046 -0.00017 -0.00085 -0.00307 -0.00393 -0.00348 D23 -3.13968 0.00014 0.00096 0.00245 0.00341 -3.13627 D24 0.00454 -0.00012 -0.00107 -0.00152 -0.00258 0.00196 D25 -3.12990 -0.00010 -0.00517 0.00528 0.00010 -3.12979 D26 0.00055 -0.00032 -0.00174 -0.01090 -0.01263 -0.01208 D27 3.12721 0.00026 0.00889 -0.00021 0.00863 3.13584 D28 0.01102 0.00006 0.00016 0.00387 0.00403 0.01505 D29 3.13858 0.00011 -0.00072 0.00647 0.00575 -3.13885 D30 0.97107 -0.00124 -0.02274 -0.00417 -0.02689 0.94418 D31 3.08988 -0.00042 -0.02431 0.00116 -0.02315 3.06673 D32 -1.07873 -0.00055 -0.02191 0.00285 -0.01903 -1.09776 D33 3.09304 -0.00015 -0.01649 0.00100 -0.01549 3.07755 D34 -1.07134 0.00068 -0.01805 0.00633 -0.01175 -1.08308 D35 1.04324 0.00054 -0.01566 0.00802 -0.00763 1.03561 D36 -1.09740 -0.00060 -0.02039 0.00238 -0.01802 -1.11542 D37 1.02141 0.00022 -0.02196 0.00771 -0.01428 1.00713 D38 3.13598 0.00009 -0.01957 0.00940 -0.01016 3.12582 D39 -1.03268 0.00008 -0.00997 -0.00221 -0.01216 -1.04485 D40 1.09612 0.00026 -0.00445 0.00131 -0.00315 1.09297 D41 -3.12583 0.00044 -0.00661 0.00176 -0.00485 -3.13068 D42 3.13738 0.00041 -0.00922 -0.00329 -0.01250 3.12488 D43 -1.01699 0.00059 -0.00370 0.00023 -0.00349 -1.02048 D44 1.04423 0.00078 -0.00586 0.00068 -0.00518 1.03905 D45 1.03621 -0.00129 -0.01427 -0.00852 -0.02277 1.01344 D46 -3.11817 -0.00111 -0.00875 -0.00500 -0.01376 -3.13192 D47 -1.05694 -0.00092 -0.01091 -0.00454 -0.01546 -1.07239 D48 -0.02290 -0.00001 0.00056 -0.03772 -0.03716 -0.06005 D49 -3.13481 -0.00013 -0.00427 -0.03568 -0.03993 3.10844 D50 2.05784 -0.00088 0.00138 -0.04442 -0.04304 2.01480 D51 -1.05407 -0.00100 -0.00344 -0.04238 -0.04581 -1.09988 D52 -2.12729 0.00027 0.00383 -0.03615 -0.03235 -2.15964 D53 1.04398 0.00015 -0.00100 -0.03411 -0.03512 1.00886 D54 1.00686 0.00104 0.00490 0.00513 0.01003 1.01689 D55 3.10271 0.00114 0.00461 0.00657 0.01118 3.11389 D56 -1.08841 0.00116 0.00325 0.00879 0.01204 -1.07637 D57 -1.12218 -0.00118 -0.00439 -0.00012 -0.00452 -1.12670 D58 0.97367 -0.00107 -0.00468 0.00131 -0.00337 0.97030 D59 3.06573 -0.00105 -0.00604 0.00354 -0.00251 3.06322 D60 3.08989 -0.00004 0.00185 -0.00030 0.00155 3.09144 D61 -1.09745 0.00006 0.00157 0.00113 0.00271 -1.09474 D62 0.99461 0.00009 0.00020 0.00336 0.00356 0.99818 D63 2.33338 -0.00005 -0.00385 -0.00975 -0.01361 2.31977 D64 -0.79202 -0.00066 -0.01537 -0.02131 -0.03668 -0.82870 D65 -1.80305 0.00025 0.00354 -0.00927 -0.00572 -1.80877 D66 1.35474 -0.00037 -0.00798 -0.02083 -0.02879 1.32595 D67 0.27539 -0.00019 -0.00235 -0.00893 -0.01129 0.26410 D68 -2.85001 -0.00081 -0.01386 -0.02049 -0.03436 -2.88437 D69 -0.01735 0.00022 0.00149 0.00493 0.00642 -0.01093 D70 3.13943 0.00017 0.00242 0.00214 0.00456 -3.13919 D71 3.10309 -0.00003 -0.00045 -0.00029 -0.00074 3.10235 D72 -0.02331 -0.00008 0.00048 -0.00308 -0.00260 -0.02591 D73 2.84624 0.00000 -0.00049 0.00125 0.00077 2.84701 D74 -0.29525 -0.00001 -0.00173 0.00280 0.00107 -0.29418 D75 -0.31131 0.00005 -0.00147 0.00419 0.00272 -0.30859 D76 2.83038 0.00004 -0.00271 0.00573 0.00302 2.83340 D77 3.12695 0.00002 -0.00065 0.00141 0.00076 3.12771 D78 -0.03621 0.00002 -0.00048 0.00111 0.00063 -0.03558 D79 -0.01474 0.00003 0.00057 -0.00011 0.00046 -0.01428 D80 3.10528 0.00003 0.00074 -0.00041 0.00033 3.10561 D81 -3.12901 -0.00002 0.00075 -0.00162 -0.00087 -3.12988 D82 0.00746 -0.00003 0.00028 -0.00112 -0.00084 0.00661 D83 0.01268 -0.00003 -0.00046 -0.00011 -0.00057 0.01211 D84 -3.13404 -0.00004 -0.00093 0.00038 -0.00055 -3.13458 D85 0.00658 -0.00001 -0.00028 0.00017 -0.00012 0.00647 D86 3.13704 -0.00000 -0.00008 0.00005 -0.00003 3.13701 D87 -3.11371 -0.00001 -0.00045 0.00047 0.00002 -3.11369 D88 0.01674 -0.00000 -0.00025 0.00035 0.00010 0.01684 D89 -3.14157 0.00001 0.00016 0.00006 0.00022 -3.14135 D90 0.00386 -0.00001 -0.00012 -0.00001 -0.00013 0.00374 D91 0.01108 0.00000 -0.00004 0.00018 0.00014 0.01122 D92 -3.12667 -0.00001 -0.00032 0.00011 -0.00021 -3.12688 D93 3.13955 -0.00001 -0.00005 -0.00028 -0.00033 3.13922 D94 -0.00139 -0.00001 0.00009 -0.00033 -0.00025 -0.00164 D95 -0.00589 0.00000 0.00023 -0.00021 0.00002 -0.00587 D96 3.13635 0.00001 0.00037 -0.00027 0.00010 3.13645 D97 -0.00249 0.00001 0.00006 0.00028 0.00034 -0.00216 D98 -3.13893 0.00002 0.00053 -0.00023 0.00031 -3.13862 D99 3.13844 0.00001 -0.00008 0.00033 0.00025 3.13870 D100 0.00201 0.00002 0.00040 -0.00017 0.00022 0.00223 D101 -3.11909 0.00005 -0.00366 0.00682 0.00314 -3.11595 D102 0.01551 -0.00009 -0.00283 0.00190 -0.00095 0.01456 D103 -0.00555 0.00022 0.00094 0.00490 0.00585 0.00030 D104 3.12905 0.00009 0.00177 -0.00002 0.00176 3.13081 D105 -0.01879 -0.00006 0.00252 -0.00368 -0.00117 -0.01996 D106 3.11820 -0.00014 0.00370 -0.00726 -0.00357 3.11463 D107 -3.13175 -0.00015 -0.00213 -0.00166 -0.00378 -3.13554 D108 0.00524 -0.00023 -0.00095 -0.00523 -0.00619 -0.00095 D109 -3.14040 -0.00007 0.00012 -0.00227 -0.00215 3.14063 D110 0.00294 -0.00007 -0.00037 -0.00142 -0.00180 0.00114 D111 0.00823 0.00006 -0.00071 0.00268 0.00196 0.01019 D112 -3.13162 0.00007 -0.00120 0.00353 0.00232 -3.12930 D113 -3.13942 -0.00008 -0.00074 -0.00124 -0.00199 -3.14141 D114 -0.00082 -0.00001 -0.00020 0.00017 -0.00003 -0.00085 D115 0.00043 -0.00009 -0.00025 -0.00209 -0.00234 -0.00192 D116 3.13902 -0.00001 0.00029 -0.00068 -0.00038 3.13864 D117 -0.00091 0.00009 0.00026 0.00189 0.00215 0.00124 D118 3.13992 0.00008 0.00081 0.00132 0.00213 -3.14113 D119 -3.13947 0.00001 -0.00029 0.00045 0.00017 -3.13930 D120 0.00137 0.00001 0.00026 -0.00012 0.00015 0.00151 D121 3.13505 0.00000 0.00151 -0.00166 -0.00015 3.13490 D122 -0.00202 0.00007 0.00035 0.00184 0.00219 0.00017 D123 -0.00580 0.00001 0.00098 -0.00111 -0.00013 -0.00593 D124 3.14031 0.00008 -0.00018 0.00240 0.00221 -3.14066 Item Value Threshold Converged? Maximum Force 0.003469 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.246240 0.001800 NO RMS Displacement 0.047797 0.001200 NO Predicted change in Energy=-2.940641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971686 8.008152 6.705883 2 9 0 -2.061367 10.728357 2.776183 3 9 0 2.442055 9.505911 -0.016823 4 8 0 1.101624 8.420726 4.456250 5 7 0 1.106877 11.212718 5.070911 6 7 0 2.108314 11.015207 5.968239 7 7 0 2.691620 12.604292 4.464691 8 7 0 -0.503439 7.345208 6.495989 9 7 0 3.734299 4.157810 11.991613 10 6 0 3.031926 11.868465 5.560355 11 6 0 1.478884 12.164781 4.184976 12 6 0 -0.105549 10.421322 5.125844 13 6 0 -0.052196 9.184596 4.178864 14 6 0 -1.349395 8.318587 4.373341 15 6 0 -1.356200 7.094127 3.440597 16 6 0 -1.473805 7.871064 5.807393 17 6 0 -2.183976 7.311129 8.077758 18 6 0 -0.873954 7.027412 7.789967 19 6 0 2.961788 4.646890 11.284771 20 6 0 0.113323 6.426209 8.700820 21 6 0 -0.091052 6.408432 10.089249 22 6 0 0.836632 5.825437 10.938185 23 6 0 2.002893 5.249349 10.412225 24 6 0 2.222679 5.272487 9.027952 25 6 0 1.287195 5.856045 8.186025 26 6 0 0.066572 9.649560 2.728304 27 6 0 1.211139 9.354110 1.983792 28 6 0 1.321341 9.806548 0.679618 29 6 0 0.333727 10.555388 0.060235 30 6 0 -0.813187 10.856621 0.790046 31 6 0 -0.920767 10.402464 2.092948 32 1 0 3.976623 11.969345 6.072241 33 1 0 0.848926 12.487165 3.370502 34 1 0 0.978138 8.006219 5.327559 35 1 0 -2.209153 8.947541 4.137283 36 1 0 -2.725273 7.130995 8.992590 37 1 0 -0.972736 6.871273 10.515634 38 1 0 0.671554 5.820726 12.008443 39 1 0 3.124438 4.832669 8.620296 40 1 0 1.458496 5.869828 7.117808 41 1 0 2.009974 8.782305 2.432870 42 1 0 0.462954 10.890663 -0.960358 43 1 0 -1.621118 11.437186 0.363734 44 1 0 -0.957926 11.053014 4.877132 45 1 0 -0.206243 10.086664 6.156675 46 1 0 -0.476760 6.476003 3.624048 47 1 0 -2.251040 6.491852 3.611355 48 1 0 -1.346530 7.410162 2.395946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865258 0.000000 3 F 8.760517 5.438389 0.000000 4 O 4.671501 4.260552 4.794034 0.000000 5 N 5.438478 3.941846 5.530003 2.858855 0.000000 6 N 5.949194 5.259063 6.181450 3.167154 1.359075 7 N 7.630235 5.381550 5.454010 4.475532 2.194401 8 N 2.564331 5.264010 7.467349 2.809538 4.425110 9 N 9.366659 12.715580 13.208884 9.049040 10.226005 10 C 7.228943 5.915497 6.085600 4.102684 2.091740 11 C 6.590912 4.072026 5.064821 3.772779 1.352662 12 C 4.066282 3.072523 5.811651 2.430639 1.448897 13 C 4.036493 2.896115 4.891658 1.411291 2.500495 14 C 2.858137 2.977383 5.921012 2.454547 3.859517 15 C 3.755973 3.761162 5.674257 2.971922 5.068280 16 C 1.752063 4.206849 7.206120 2.959822 4.285903 17 C 1.728689 6.308658 9.578073 5.014150 5.923954 18 C 2.556867 6.343893 8.836563 4.117998 5.369706 19 C 8.214038 11.602259 12.312849 8.020645 9.228372 20 C 3.999949 7.638002 9.534404 4.792829 6.088847 21 C 4.722745 8.719221 10.869393 6.099384 7.049816 22 C 6.097533 9.952652 11.667711 6.987219 7.969989 23 C 6.789286 10.239476 11.272809 6.807610 8.055697 24 C 6.313264 9.338318 9.988892 5.662918 7.224232 25 C 4.996043 8.013655 9.052178 4.530258 6.199225 26 C 5.267482 2.386257 3.633081 2.359483 3.002250 27 C 6.450253 3.636720 2.353861 2.645042 3.604941 28 C 7.614472 4.085099 1.353297 4.028861 4.615925 29 C 7.847217 3.625297 2.356350 4.946857 5.112409 30 C 6.911586 2.349287 3.615530 4.800118 4.705237 31 C 5.587322 1.368936 4.069830 3.688163 3.692711 32 H 8.023188 6.990091 6.745377 4.844557 3.132186 33 H 6.766344 3.452019 4.785385 4.216472 2.140595 34 H 4.183406 4.812291 5.740606 0.972751 3.219329 35 H 2.839299 2.246272 6.261159 3.367569 4.122953 36 H 2.461535 7.212870 10.654156 6.073461 6.835597 37 H 4.450000 8.715579 11.381335 6.589379 7.267595 38 H 6.795232 10.806864 12.701271 7.998786 8.797296 39 H 7.135223 9.788022 9.844017 5.857065 7.574544 40 H 4.936459 7.405704 8.067927 3.703826 5.732355 41 H 6.608698 4.525572 2.590617 2.247199 3.698885 42 H 8.881265 4.512237 2.593191 5.987331 6.074090 43 H 7.335200 2.552679 4.514867 5.767239 5.445168 44 H 4.082982 2.395198 6.156638 3.368653 2.080015 45 H 3.502787 3.909090 6.742613 2.716120 2.042342 46 H 4.250864 4.616532 5.563791 2.639281 5.199787 47 H 3.520596 4.322206 6.653824 3.959136 5.974319 48 H 4.644813 3.415551 4.956511 3.355526 5.256813 6 7 8 9 10 6 N 0.000000 7 N 2.264088 0.000000 8 N 4.535270 6.480166 0.000000 9 N 9.270855 11.361549 7.636740 0.000000 10 C 1.321922 1.362985 5.816707 10.065218 0.000000 11 C 2.213081 1.319901 5.700761 11.407982 2.095569 12 C 2.442033 3.609244 3.390884 10.055586 3.482353 13 C 3.349747 4.393693 2.992665 10.032207 4.315493 14 C 4.665963 5.891131 2.483695 10.059526 5.762518 15 C 5.810912 6.913432 3.182086 10.375693 6.822268 16 C 4.768971 6.446476 1.300884 8.897032 6.028420 17 C 6.049300 8.052532 2.308107 7.764513 7.369686 18 C 5.302370 7.407589 1.382987 6.864724 6.607789 19 C 8.339628 10.483641 6.497781 1.155680 9.215477 20 C 5.701394 7.922191 2.467029 5.393183 6.928125 21 C 6.560664 8.818594 3.736191 4.828830 7.750860 22 C 7.297346 9.555102 4.882478 3.505305 8.382038 23 C 7.280470 9.483812 5.100120 2.585283 8.271170 24 C 6.507977 8.648620 4.258959 3.508672 7.495735 25 C 5.675364 7.833235 2.877532 4.832683 6.788772 26 C 4.065818 4.316985 4.453134 11.376309 4.662336 27 C 4.409079 4.348605 5.228326 11.555273 4.735932 28 C 5.481760 4.902225 6.574055 12.872134 5.567692 29 C 6.185879 5.399713 7.240514 13.958892 6.265443 30 C 5.947604 5.370385 6.706993 13.821316 6.210038 31 C 4.956679 4.850005 5.376592 12.595590 5.458558 32 H 2.100422 2.153743 6.452376 9.803967 1.079192 33 H 3.240517 2.146273 6.167438 12.329926 3.153368 34 H 3.277465 4.982253 1.999309 8.174123 4.380547 35 H 5.125248 6.123447 3.322714 10.952472 6.166510 36 H 6.899085 8.933173 3.348947 7.717515 8.207874 37 H 6.880688 9.105434 4.074604 5.630060 8.097163 38 H 8.095121 10.344352 5.838818 3.485108 9.150101 39 H 6.803653 8.823521 4.897655 3.491867 7.672955 40 H 5.312127 7.342522 2.532310 5.644843 6.394137 41 H 4.182625 4.381840 4.989131 10.757733 4.511090 42 H 7.122371 6.110208 8.312718 14.959497 7.076399 43 H 6.745162 6.064627 7.456410 14.726757 6.988683 44 H 3.254807 3.986948 4.071251 10.962511 4.129246 45 H 2.500975 4.195101 2.778317 9.204655 3.743815 46 H 5.725575 6.949909 3.000713 9.650035 6.718542 47 H 6.709665 7.906959 3.479000 10.559391 7.785647 48 H 6.139510 6.896764 4.186333 11.334436 7.004344 11 12 13 14 15 11 C 0.000000 12 C 2.536792 0.000000 13 C 3.350485 1.558559 0.000000 14 C 4.777851 2.556346 1.571789 0.000000 15 C 5.856906 3.933753 2.572067 1.539273 0.000000 16 C 5.457711 2.973288 2.529515 1.507401 2.493830 17 C 7.219989 4.765181 4.822421 3.928638 4.715460 18 C 6.702565 4.382536 4.285884 3.683274 4.376532 19 C 10.446281 8.982484 8.953703 8.935073 9.282514 20 C 7.428918 5.365565 5.299452 4.944463 5.502323 21 C 8.394087 6.382702 6.530027 6.156600 6.802599 22 C 9.284697 7.469483 7.600157 7.354704 7.914033 23 C 9.320752 7.690297 7.652735 7.558186 7.955521 24 C 8.456440 6.867139 6.632746 6.610888 6.880791 25 C 7.472970 5.669761 5.378713 5.249025 5.571307 26 C 3.231541 2.524567 1.527881 2.546095 3.010295 27 C 3.580052 3.570027 2.538323 3.652203 3.717665 28 C 4.227720 4.709871 3.810268 4.794836 4.706321 29 C 4.573295 5.086387 4.357879 5.141894 5.124747 30 C 4.300049 4.414677 3.854719 4.423702 4.634290 31 C 3.638773 3.140603 2.566838 3.118727 3.598729 32 H 3.136664 4.467234 5.250817 6.676883 7.689753 33 H 1.078956 2.874014 3.517447 4.818231 5.826865 34 H 4.341645 2.654767 1.941562 2.534860 3.137144 35 H 4.894336 2.752168 2.170343 1.091096 2.155933 36 H 8.131857 5.713224 5.876613 4.963957 5.718422 37 H 8.608653 6.511889 6.808342 6.321736 7.088926 38 H 10.104724 8.315019 8.552295 8.283618 8.896141 39 H 8.725812 7.340100 6.982593 7.085438 7.212461 40 H 6.944664 5.208671 4.680521 4.627394 4.789917 41 H 3.846177 3.796567 2.731826 3.907150 3.898279 42 H 5.397218 6.130687 5.439452 6.192619 6.090272 43 H 4.974063 5.099668 4.700095 5.086889 5.329111 44 H 2.766433 1.089696 2.190641 2.807872 4.230253 45 H 3.323525 1.088461 2.179265 2.759198 4.201757 46 H 6.041637 4.237774 2.797240 2.172107 1.090480 47 H 6.813480 4.726260 3.522478 2.174982 1.092077 48 H 5.812917 4.249642 2.828907 2.176083 1.091452 16 17 18 19 20 16 C 0.000000 17 C 2.443855 0.000000 18 C 2.236554 1.370940 0.000000 19 C 7.750578 6.622839 5.709068 0.000000 20 C 3.602569 2.539463 1.471670 4.237515 0.000000 21 C 4.731341 3.039949 2.506545 3.721846 1.403503 22 C 5.987298 4.417397 3.779169 2.454666 2.426912 23 C 6.337610 5.218290 4.279485 1.429606 2.807915 24 C 5.548748 4.947479 3.768489 2.455786 2.426412 25 C 4.164290 3.765371 2.489885 3.724051 1.402882 26 C 3.875125 6.256986 5.777602 10.325798 6.786982 27 C 4.901863 7.268906 6.593391 10.570284 7.409202 28 C 6.152480 8.558436 7.943550 11.907242 8.787814 29 C 6.595649 9.008037 8.582184 12.954045 9.579061 30 C 5.875690 8.219508 7.979062 12.765205 9.114127 31 C 4.528899 6.853466 6.621872 11.519135 7.780997 32 H 6.824457 7.979602 7.134520 9.045369 7.249888 33 H 5.713309 7.625490 7.232489 11.338861 8.104850 34 H 2.502105 4.248024 3.232918 7.120979 3.824033 35 H 2.118680 4.266828 4.337252 9.814318 5.707616 36 H 3.501337 1.078132 2.210071 6.615704 2.939299 37 H 4.839235 2.757502 2.731922 4.584750 2.161285 38 H 6.874553 5.081894 4.651905 2.673343 3.408607 39 H 6.187739 5.883569 4.636107 2.675892 3.407737 40 H 3.784247 4.033170 2.689261 4.595546 2.150577 41 H 4.935025 7.184590 6.332075 9.816505 6.959574 42 H 7.659730 10.075060 9.658169 13.970400 10.648566 43 H 6.509404 8.766260 8.669100 13.652113 9.880545 44 H 3.355044 5.074338 4.969621 9.872204 6.097170 45 H 2.576353 3.912235 3.531644 8.119417 4.469198 46 H 2.776200 4.842267 4.220983 8.593948 5.111193 47 H 2.707194 4.541416 4.432154 9.458265 5.612234 48 H 3.444793 5.744050 5.428195 10.257120 6.546051 21 22 23 24 25 21 C 0.000000 22 C 1.386064 0.000000 23 C 2.415036 1.403095 0.000000 24 C 2.787486 2.424019 1.401803 0.000000 25 C 2.413910 2.788966 2.415838 1.387269 0.000000 26 C 8.044455 9.089502 9.063875 7.968258 6.757764 27 C 8.721878 9.631871 9.408210 8.203844 7.121090 28 C 10.103623 11.014643 10.768296 9.542788 8.482557 29 C 10.860884 11.872453 11.751760 10.578145 9.435114 30 C 10.333588 11.446372 11.487303 10.404909 9.171579 31 C 8.976722 10.113151 10.213361 9.181078 7.916476 32 H 7.975342 8.443018 8.239503 7.527314 7.005250 33 H 9.109122 10.082093 10.163832 9.270681 8.206892 34 H 5.135151 6.021208 5.874035 4.766034 3.590207 35 H 6.808768 8.079394 8.413849 7.554192 6.178520 36 H 2.943446 4.263448 5.283135 5.285597 4.286717 37 H 1.083232 2.132167 3.390531 3.870400 3.400743 38 H 2.147154 1.082924 2.155654 3.404391 3.871839 39 H 3.870431 3.404740 2.154645 1.082956 2.147407 40 H 3.394209 3.870912 3.396255 2.142298 1.081952 41 H 8.286720 9.080758 8.726508 7.473900 6.494936 42 H 11.936965 12.937213 12.787943 11.594261 10.472968 43 H 11.055094 12.220935 12.344835 11.306943 10.039703 44 H 7.034896 8.202704 8.549048 7.794873 6.557272 45 H 5.385889 6.489105 6.810992 6.109026 4.924099 46 H 6.477049 7.459546 7.330260 6.159351 4.930265 47 H 6.829027 7.978738 8.117363 7.130255 5.818157 48 H 7.859173 8.958091 8.952569 7.828948 6.548038 26 27 28 29 30 26 C 0.000000 27 C 1.397004 0.000000 28 C 2.407531 1.384816 0.000000 29 C 2.830281 2.431665 1.385561 0.000000 30 C 2.447002 2.789348 2.381398 1.392400 0.000000 31 C 1.394769 2.378231 2.716554 2.393547 1.383975 32 H 5.643741 5.585944 6.388160 7.170368 7.216787 33 H 3.012723 3.445315 3.827498 3.867178 3.475636 34 H 3.207436 3.612738 4.996231 5.887125 5.650014 35 H 2.767124 4.062169 5.015748 5.066925 4.098451 36 H 7.306083 8.340313 9.624924 10.043452 9.209674 37 H 8.333159 9.150198 10.517882 11.162210 10.511685 38 H 10.057184 10.642818 12.027105 12.856548 12.386166 39 H 8.201741 8.255140 9.541750 10.668282 10.635117 40 H 5.957480 6.209632 7.547640 8.545696 8.370736 41 H 2.148539 1.080171 2.144103 3.403384 3.869353 42 H 3.911993 3.404232 2.145147 1.081997 2.166474 43 H 3.411026 3.871107 3.378880 2.165895 1.082382 44 H 2.763465 3.995313 4.936381 5.011836 4.094361 45 H 3.466874 4.467500 5.692989 6.138229 5.455448 46 H 3.342010 3.717922 4.795348 5.477138 5.228247 47 H 4.015249 4.777883 5.687196 5.983628 5.392441 48 H 2.668749 3.238900 3.975674 4.262776 3.839459 31 32 33 34 35 31 C 0.000000 32 H 6.501870 0.000000 33 H 3.018268 4.165335 0.000000 34 H 4.450903 5.025120 4.891385 0.000000 35 H 2.820645 7.151167 4.740120 3.530109 0.000000 36 H 7.846260 8.766611 8.548177 5.283343 5.209628 37 H 9.133107 8.380348 9.268744 5.657750 6.820776 38 H 11.038335 9.163377 10.912694 7.035949 8.945983 39 H 9.486441 7.625677 9.556653 5.051747 8.091773 40 H 7.173207 6.681188 7.629091 2.828410 5.639814 41 H 3.365962 5.222064 3.994142 3.169577 4.553389 42 H 3.387581 7.935167 4.631862 6.937099 6.074687 43 H 2.133383 8.012799 4.030414 6.570177 4.558923 44 H 2.859419 5.159236 2.755256 3.637882 2.558508 45 H 4.138133 4.587808 3.826035 2.533464 3.063853 46 H 4.237747 7.483520 6.160828 2.712976 3.061551 47 H 4.400917 8.651166 6.753635 3.958061 2.511725 48 H 3.037590 7.914370 5.616561 3.788631 2.477884 36 37 38 39 40 36 H 0.000000 37 H 2.336344 0.000000 38 H 4.727643 2.456790 0.000000 39 H 6.296033 4.953287 4.297957 0.000000 40 H 4.754921 4.296394 4.953786 2.471545 0.000000 41 H 8.257076 8.824946 10.112067 7.424682 5.543942 42 H 11.106803 12.243982 13.926147 11.643528 9.563297 43 H 9.706678 11.150293 13.130126 11.589252 9.278848 44 H 5.953381 7.019963 8.993755 8.328845 6.142079 45 H 4.808732 5.470537 7.294652 6.690840 4.634311 46 H 5.857138 6.920707 8.487997 6.374298 4.039681 47 H 5.439769 7.031862 8.916448 7.532473 5.142255 48 H 6.744967 8.146132 9.949828 8.085517 5.704103 41 42 43 44 45 41 H 0.000000 42 H 4.283975 0.000000 43 H 4.951216 2.528886 0.000000 44 H 4.465306 6.010120 4.578010 0.000000 45 H 4.525449 7.193497 6.114241 1.770901 0.000000 46 H 3.594687 6.433433 6.045869 4.769776 4.418625 47 H 4.979080 6.900425 5.949804 4.906988 4.856184 48 H 3.626329 5.162644 4.519093 4.424666 4.754682 46 47 48 46 H 0.000000 47 H 1.774396 0.000000 48 H 1.771268 1.771624 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): 0.2306307 0.0718386 0.0650031 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 3114.1630409049 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.1046628736 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.005435 0.008417 -0.015341 Rot= 1.000000 -0.000461 0.000039 0.000150 Ang= -0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86088689 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0034 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 0.000224578 0.000493263 0.000233340 2 9 0.000345607 0.000681119 0.000089647 3 9 -0.000109387 0.000023925 0.000019573 4 8 -0.000156017 -0.000505907 0.000787434 5 7 -0.000304347 0.000980088 0.001123526 6 7 0.000110646 -0.000399704 -0.000447981 7 7 0.000009053 -0.000021188 -0.000090083 8 7 0.000693687 0.000552080 0.000089769 9 7 0.000036835 -0.000014001 0.000027112 10 6 -0.000307256 0.000285641 0.000166075 11 6 0.000608648 -0.000408568 -0.000527760 12 6 0.000267390 -0.000118232 -0.000451391 13 6 -0.000427513 -0.000286233 -0.000465836 14 6 -0.000152187 -0.000335102 0.000457691 15 6 0.000048577 -0.000302185 -0.000110778 16 6 -0.000456874 -0.000321931 -0.000238693 17 6 -0.000229464 -0.000212401 -0.000078472 18 6 -0.000161124 0.000106211 -0.000112078 19 6 0.000003999 -0.000017887 0.000024463 20 6 0.000021933 0.000084602 0.000017892 21 6 0.000025155 -0.000056234 -0.000018416 22 6 0.000029291 -0.000001782 0.000009160 23 6 -0.000008348 0.000015459 0.000007395 24 6 -0.000016100 -0.000008959 0.000027190 25 6 0.000087828 -0.000005474 -0.000023202 26 6 -0.000243733 0.000121410 -0.000381980 27 6 0.000118404 0.000230712 0.000084877 28 6 0.000123173 0.000029084 -0.000166289 29 6 -0.000023658 -0.000037819 -0.000009085 30 6 0.000068258 0.000062303 -0.000063376 31 6 0.000111670 0.000234408 0.000039694 32 1 -0.000038034 0.000029107 -0.000002898 33 1 -0.000105950 0.000137417 0.000128317 34 1 0.000226786 -0.000217307 -0.000173333 35 1 0.000185331 -0.000471184 0.000399117 36 1 -0.000022078 -0.000074293 -0.000035634 37 1 -0.000015344 -0.000024678 -0.000011007 38 1 0.000019161 -0.000015000 -0.000008490 39 1 -0.000002080 -0.000001899 0.000024123 40 1 -0.000053064 -0.000008990 0.000019602 41 1 -0.000022442 -0.000045432 -0.000109379 42 1 0.000037493 0.000001869 -0.000025543 43 1 -0.000022812 -0.000002568 -0.000020173 44 1 -0.000361676 0.000178467 -0.000291050 45 1 -0.000158429 -0.000195942 0.000134820 46 1 -0.000010363 -0.000034845 -0.000051524 47 1 0.000062834 0.000033194 -0.000041762 48 1 -0.000058055 -0.000134617 0.000045396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123526 RMS 0.000257429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607929 RMS 0.000288577 Search for a local minimum. Step number 3 out of a maximum of 288 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= -1.48D-04 DEPred=-2.94D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2675D-01 Trust test= 5.03D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 0 0 Eigenvalues --- 0.00229 0.00231 0.00257 0.00540 0.00712 Eigenvalues --- 0.01001 0.01104 0.01228 0.01262 0.01493 Eigenvalues --- 0.01569 0.01690 0.01691 0.01694 0.01762 Eigenvalues --- 0.01965 0.02050 0.02057 0.02112 0.02118 Eigenvalues --- 0.02123 0.02143 0.02155 0.02158 0.02159 Eigenvalues --- 0.02188 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02315 0.02421 Eigenvalues --- 0.02448 0.02506 0.02611 0.04044 0.04490 Eigenvalues --- 0.04709 0.05006 0.05442 0.05538 0.05556 Eigenvalues --- 0.05804 0.06328 0.07237 0.09520 0.12829 Eigenvalues --- 0.15385 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16038 0.16724 Eigenvalues --- 0.17150 0.17679 0.21243 0.22001 0.22366 Eigenvalues --- 0.22755 0.22968 0.23184 0.23524 0.23689 Eigenvalues --- 0.23929 0.24061 0.24381 0.24677 0.24984 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25152 0.25425 0.26194 0.28341 0.29256 Eigenvalues --- 0.29592 0.30402 0.32121 0.33384 0.34561 Eigenvalues --- 0.34583 0.34682 0.34751 0.34865 0.35173 Eigenvalues --- 0.35378 0.35598 0.35642 0.35648 0.35676 Eigenvalues --- 0.35725 0.35779 0.35941 0.36094 0.36148 Eigenvalues --- 0.36242 0.39124 0.40979 0.41472 0.42156 Eigenvalues --- 0.42636 0.43435 0.44036 0.45145 0.45183 Eigenvalues --- 0.46256 0.46430 0.46495 0.46782 0.47097 Eigenvalues --- 0.47893 0.47910 0.48258 0.48893 0.50652 Eigenvalues --- 0.51186 0.52865 0.53140 0.54279 0.57958 Eigenvalues --- 0.61420 0.64131 1.30568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.64701803D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.18167 0.50423 0.31411 Iteration 1 RMS(Cart)= 0.03333492 RMS(Int)= 0.00041451 Iteration 2 RMS(Cart)= 0.00070326 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31092 -0.00004 0.00119 -0.00200 -0.00081 3.31011 R2 3.26675 -0.00008 -0.00164 0.00251 0.00087 3.26762 R3 2.58691 -0.00008 -0.00005 0.00003 -0.00002 2.58689 R4 2.55736 -0.00011 0.00024 -0.00050 -0.00025 2.55711 R5 2.66695 0.00057 0.00097 -0.00116 -0.00019 2.66676 R6 1.83823 -0.00009 -0.00030 0.00048 0.00017 1.83841 R7 2.56828 -0.00024 0.00028 -0.00063 -0.00036 2.56792 R8 2.55616 0.00023 -0.00009 0.00047 0.00037 2.55653 R9 2.73802 0.00030 0.00045 0.00018 0.00063 2.73865 R10 2.49807 0.00001 -0.00057 0.00093 0.00036 2.49844 R11 2.57567 -0.00004 -0.00060 0.00078 0.00019 2.57586 R12 2.49425 -0.00015 -0.00056 0.00084 0.00028 2.49453 R13 2.45832 0.00023 -0.00018 0.00060 0.00042 2.45873 R14 2.61347 0.00007 0.00016 -0.00004 0.00012 2.61359 R15 2.18392 0.00005 0.00010 -0.00014 -0.00004 2.18388 R16 2.03938 -0.00003 0.00001 -0.00005 -0.00005 2.03933 R17 2.03893 0.00001 0.00030 -0.00056 -0.00026 2.03867 R18 2.94525 0.00022 -0.00017 0.00186 0.00169 2.94694 R19 2.05923 0.00045 0.00057 -0.00043 0.00014 2.05937 R20 2.05689 0.00020 0.00082 -0.00120 -0.00038 2.05651 R21 2.97025 0.00029 0.00030 0.00118 0.00148 2.97173 R22 2.88728 0.00094 0.00256 -0.00226 0.00031 2.88758 R23 2.90880 0.00044 0.00139 -0.00123 0.00016 2.90896 R24 2.84857 -0.00020 0.00043 -0.00028 0.00015 2.84872 R25 2.06187 -0.00050 0.00095 -0.00225 -0.00130 2.06057 R26 2.06071 0.00000 0.00015 -0.00026 -0.00012 2.06059 R27 2.06373 -0.00008 0.00007 -0.00020 -0.00013 2.06359 R28 2.06255 -0.00008 -0.00023 0.00027 0.00004 2.06258 R29 2.59070 0.00013 0.00009 -0.00013 -0.00003 2.59067 R30 2.03737 -0.00001 -0.00011 0.00016 0.00005 2.03742 R31 2.78105 0.00017 0.00115 -0.00149 -0.00035 2.78071 R32 2.70156 0.00007 0.00031 -0.00039 -0.00008 2.70148 R33 2.65224 0.00002 0.00006 -0.00007 -0.00001 2.65223 R34 2.65106 0.00006 -0.00023 0.00046 0.00023 2.65129 R35 2.61928 0.00006 0.00002 0.00004 0.00005 2.61934 R36 2.04701 -0.00000 0.00006 -0.00011 -0.00004 2.04697 R37 2.65147 -0.00004 -0.00003 -0.00000 -0.00004 2.65143 R38 2.04643 -0.00001 -0.00002 0.00001 -0.00001 2.04642 R39 2.64902 -0.00000 -0.00000 -0.00002 -0.00002 2.64900 R40 2.62156 0.00007 0.00011 -0.00009 0.00001 2.62157 R41 2.04649 -0.00001 0.00000 -0.00002 -0.00002 2.04647 R42 2.04459 -0.00003 -0.00001 -0.00004 -0.00006 2.04454 R43 2.63996 0.00022 0.00132 -0.00190 -0.00058 2.63937 R44 2.63573 0.00025 -0.00015 0.00080 0.00066 2.63639 R45 2.61692 0.00013 0.00018 -0.00017 0.00001 2.61693 R46 2.04123 -0.00004 0.00015 -0.00025 -0.00010 2.04113 R47 2.61833 -0.00011 -0.00004 -0.00012 -0.00016 2.61817 R48 2.63126 -0.00006 -0.00007 0.00001 -0.00007 2.63119 R49 2.04468 0.00003 0.00018 -0.00024 -0.00006 2.04462 R50 2.61533 0.00015 0.00029 -0.00029 0.00001 2.61534 R51 2.04541 0.00002 0.00018 -0.00024 -0.00006 2.04534 A1 1.55665 -0.00001 -0.00055 0.00114 0.00060 1.55725 A2 1.87853 0.00057 0.00457 -0.00659 -0.00202 1.87651 A3 1.90930 -0.00004 -0.00014 -0.00033 -0.00044 1.90885 A4 2.10852 0.00004 -0.00131 0.00187 0.00062 2.10914 A5 2.26453 -0.00001 0.00175 -0.00244 -0.00064 2.26388 A6 1.78985 -0.00003 -0.00034 0.00080 0.00046 1.79030 A7 1.79261 -0.00012 -0.00007 -0.00024 -0.00031 1.79230 A8 1.96959 -0.00023 -0.00136 0.00223 0.00086 1.97045 A9 2.00651 0.00013 0.00047 -0.00062 -0.00013 2.00637 A10 2.12421 -0.00005 -0.00040 0.00064 0.00024 2.12446 A11 2.15243 -0.00008 -0.00005 -0.00006 -0.00011 2.15232 A12 1.92651 0.00006 0.00006 0.00037 0.00043 1.92694 A13 2.14616 -0.00005 0.00150 -0.00255 -0.00103 2.14513 A14 2.21047 -0.00000 -0.00154 0.00213 0.00060 2.21107 A15 1.96247 0.00096 0.00467 -0.00355 0.00114 1.96361 A16 1.90632 -0.00023 -0.00339 0.00534 0.00199 1.90831 A17 1.85590 -0.00017 0.00096 -0.00263 -0.00167 1.85423 A18 1.92633 -0.00046 -0.00270 0.00330 0.00063 1.92696 A19 1.91200 -0.00028 0.00118 -0.00326 -0.00210 1.90991 A20 1.89866 0.00018 -0.00082 0.00069 -0.00012 1.89855 A21 1.91565 0.00088 0.00355 -0.00512 -0.00155 1.91409 A22 1.93072 -0.00108 -0.00250 0.00064 -0.00185 1.92887 A23 1.86269 0.00009 0.00332 -0.00538 -0.00206 1.86063 A24 1.91109 -0.00035 -0.00598 0.00885 0.00287 1.91396 A25 1.91562 -0.00114 -0.00091 0.00033 -0.00059 1.91503 A26 1.92761 0.00161 0.00277 0.00024 0.00302 1.93064 A27 1.94653 0.00030 0.00316 -0.00399 -0.00081 1.94573 A28 1.92772 -0.00086 -0.00271 0.00350 0.00080 1.92852 A29 1.88173 0.00036 0.00171 -0.00155 0.00014 1.88187 A30 1.91766 0.00039 -0.00166 0.00288 0.00127 1.91893 A31 1.90071 -0.00016 -0.00034 0.00072 0.00039 1.90111 A32 1.88801 -0.00004 -0.00023 -0.00164 -0.00187 1.88614 A33 1.92346 0.00007 0.00297 -0.00436 -0.00138 1.92208 A34 1.92578 -0.00001 -0.00159 0.00257 0.00098 1.92676 A35 1.92795 0.00015 0.00187 -0.00257 -0.00069 1.92726 A36 1.89854 -0.00004 -0.00170 0.00251 0.00080 1.89934 A37 1.89442 -0.00008 0.00015 -0.00045 -0.00028 1.89414 A38 1.89294 -0.00009 -0.00183 0.00243 0.00060 1.89354 A39 1.98001 0.00014 0.00085 -0.00162 -0.00074 1.97928 A40 2.13553 0.00016 -0.00211 0.00330 0.00124 2.13677 A41 2.16762 -0.00030 0.00117 -0.00172 -0.00050 2.16712 A42 1.93079 0.00001 0.00043 -0.00084 -0.00039 1.93041 A43 2.10829 -0.00001 -0.00173 0.00285 0.00113 2.10941 A44 2.24376 0.00000 0.00138 -0.00210 -0.00072 2.24304 A45 1.98762 0.00009 0.00062 -0.00096 -0.00034 1.98728 A46 2.08660 -0.00007 0.00065 -0.00097 -0.00033 2.08627 A47 2.20889 -0.00002 -0.00129 0.00197 0.00067 2.20956 A48 2.11737 0.00004 -0.00006 0.00010 0.00004 2.11741 A49 2.09469 0.00005 0.00062 -0.00077 -0.00015 2.09454 A50 2.07112 -0.00009 -0.00056 0.00066 0.00010 2.07123 A51 2.11037 0.00005 0.00033 -0.00038 -0.00005 2.11032 A52 2.09729 -0.00003 -0.00009 0.00004 -0.00005 2.09724 A53 2.07533 -0.00002 -0.00023 0.00033 0.00010 2.07543 A54 2.09373 0.00002 0.00027 -0.00038 -0.00011 2.09362 A55 2.10032 0.00001 -0.00012 0.00025 0.00013 2.10045 A56 2.08908 -0.00004 -0.00015 0.00014 -0.00001 2.08907 A57 2.09643 0.00001 0.00033 -0.00048 -0.00015 2.09628 A58 2.09960 0.00003 0.00032 -0.00043 -0.00011 2.09948 A59 2.08715 -0.00004 -0.00065 0.00092 0.00027 2.08742 A60 2.09500 0.00004 0.00038 -0.00052 -0.00014 2.09485 A61 2.08929 -0.00004 -0.00026 0.00030 0.00004 2.08933 A62 2.09890 0.00000 -0.00012 0.00022 0.00011 2.09900 A63 2.10891 0.00002 0.00024 -0.00030 -0.00006 2.10885 A64 2.08243 -0.00005 -0.00033 0.00043 0.00010 2.08253 A65 2.09184 0.00003 0.00009 -0.00013 -0.00004 2.09180 A66 2.10052 -0.00008 0.00156 -0.00350 -0.00196 2.09856 A67 2.14328 0.00038 -0.00060 0.00250 0.00189 2.14517 A68 2.03909 -0.00031 -0.00092 0.00072 -0.00020 2.03889 A69 2.09209 0.00016 0.00047 -0.00024 0.00024 2.09233 A70 2.09013 0.00000 -0.00068 0.00095 0.00028 2.09040 A71 2.10091 -0.00016 0.00023 -0.00075 -0.00052 2.10040 A72 2.06915 0.00003 -0.00008 0.00023 0.00015 2.06930 A73 2.07179 -0.00006 0.00016 -0.00038 -0.00021 2.07158 A74 2.14224 0.00003 -0.00008 0.00014 0.00006 2.14230 A75 2.05979 -0.00004 -0.00016 0.00007 -0.00009 2.05970 A76 2.09902 -0.00001 0.00088 -0.00140 -0.00052 2.09850 A77 2.12437 0.00005 -0.00073 0.00133 0.00061 2.12498 A78 2.07884 0.00008 0.00026 -0.00019 0.00008 2.07892 A79 2.12285 -0.00005 -0.00080 0.00109 0.00029 2.12314 A80 2.08149 -0.00004 0.00054 -0.00090 -0.00037 2.08112 A81 2.08400 0.00014 -0.00134 0.00281 0.00145 2.08545 A82 2.04486 -0.00023 0.00093 -0.00237 -0.00146 2.04340 A83 2.15431 0.00008 0.00042 -0.00051 -0.00009 2.15422 A84 3.13969 0.00001 0.00005 0.00013 0.00017 3.13987 A85 3.14475 -0.00001 -0.00019 0.00003 -0.00016 3.14459 D1 0.00497 -0.00035 -0.00898 0.00703 -0.00193 0.00304 D2 3.14037 -0.00011 -0.00251 0.00135 -0.00119 3.13918 D3 0.00350 0.00029 0.00685 -0.00494 0.00191 0.00540 D4 -3.11232 0.00014 0.00326 -0.00187 0.00139 -3.11093 D5 1.21449 0.00018 0.00780 -0.01178 -0.00397 1.21052 D6 -0.89626 0.00074 0.01455 -0.01989 -0.00535 -0.90161 D7 -2.99385 -0.00065 0.01057 -0.01726 -0.00670 -3.00055 D8 -0.00199 0.00026 0.00494 -0.00410 0.00083 -0.00116 D9 3.09962 0.00011 0.01668 -0.02573 -0.00900 3.09062 D10 -0.00002 -0.00021 -0.00391 0.00316 -0.00074 -0.00076 D11 3.13216 0.00001 0.00222 -0.00254 -0.00033 3.13183 D12 -3.09694 -0.00003 -0.01702 0.02718 0.01018 -3.08676 D13 0.03524 0.00018 -0.01089 0.02149 0.01060 0.04584 D14 -1.65290 -0.00002 -0.00641 0.01191 0.00550 -1.64741 D15 2.48563 0.00009 -0.00380 0.00628 0.00248 2.48811 D16 0.43955 0.00009 -0.00169 0.00417 0.00250 0.44206 D17 1.43963 -0.00021 0.00802 -0.01454 -0.00654 1.43309 D18 -0.70502 -0.00011 0.01062 -0.02017 -0.00956 -0.71458 D19 -2.75110 -0.00011 0.01274 -0.02227 -0.00953 -2.76063 D20 0.00343 -0.00024 -0.00457 0.00388 -0.00067 0.00276 D21 3.13638 -0.00009 -0.00048 -0.00061 -0.00109 3.13530 D22 -0.00348 0.00012 0.00235 -0.00208 0.00025 -0.00322 D23 -3.13627 -0.00003 -0.00181 0.00248 0.00067 -3.13560 D24 0.00196 0.00006 0.00102 -0.00072 0.00030 0.00226 D25 -3.12979 -0.00017 -0.00537 0.00526 -0.00012 -3.12991 D26 -0.01208 0.00032 0.00856 -0.00715 0.00140 -0.01068 D27 3.13584 0.00007 0.00202 -0.00137 0.00064 3.13648 D28 0.01505 -0.00009 -0.00313 0.00325 0.00012 0.01517 D29 -3.13885 -0.00012 -0.00544 0.00592 0.00048 -3.13837 D30 0.94418 0.00034 -0.00124 -0.00893 -0.01016 0.93402 D31 3.06673 -0.00066 -0.00590 -0.00573 -0.01161 3.05512 D32 -1.09776 0.00038 -0.00682 0.00041 -0.00641 -1.10417 D33 3.07755 0.00037 -0.00418 -0.00214 -0.00633 3.07122 D34 -1.08308 -0.00062 -0.00884 0.00106 -0.00778 -1.09087 D35 1.03561 0.00042 -0.00977 0.00720 -0.00258 1.03303 D36 -1.11542 0.00013 -0.00610 -0.00130 -0.00741 -1.12283 D37 1.00713 -0.00087 -0.01077 0.00190 -0.00886 0.99827 D38 3.12582 0.00018 -0.01169 0.00804 -0.00366 3.12217 D39 -1.04485 0.00003 -0.00024 0.01142 0.01118 -1.03366 D40 1.09297 0.00014 -0.00197 0.01481 0.01282 1.10579 D41 -3.13068 -0.00018 -0.00279 0.01389 0.01109 -3.11959 D42 3.12488 -0.00015 0.00081 0.01161 0.01244 3.13732 D43 -1.02048 -0.00004 -0.00093 0.01499 0.01407 -1.00641 D44 1.03905 -0.00035 -0.00174 0.01407 0.01234 1.05139 D45 1.01344 0.00048 0.00404 0.00532 0.00937 1.02281 D46 -3.13192 0.00058 0.00231 0.00870 0.01100 -3.12092 D47 -1.07239 0.00027 0.00150 0.00778 0.00927 -1.06312 D48 -0.06005 0.00019 0.03098 0.01485 0.04582 -0.01424 D49 3.10844 0.00053 0.02832 0.02790 0.05621 -3.11854 D50 2.01480 0.00068 0.03663 0.00583 0.04247 2.05727 D51 -1.09988 0.00101 0.03397 0.01888 0.05285 -1.04703 D52 -2.15964 0.00053 0.03038 0.01722 0.04760 -2.11204 D53 1.00886 0.00087 0.02772 0.03026 0.05799 1.06685 D54 1.01689 -0.00037 -0.00320 0.00301 -0.00019 1.01669 D55 3.11389 -0.00038 -0.00443 0.00497 0.00055 3.11444 D56 -1.07637 -0.00041 -0.00653 0.00800 0.00148 -1.07490 D57 -1.12670 0.00024 -0.00079 -0.00075 -0.00156 -1.12826 D58 0.97030 0.00023 -0.00203 0.00122 -0.00082 0.96949 D59 3.06322 0.00020 -0.00413 0.00425 0.00012 3.06334 D60 3.09144 0.00015 0.00062 -0.00088 -0.00026 3.09118 D61 -1.09474 0.00014 -0.00061 0.00109 0.00048 -1.09426 D62 0.99818 0.00011 -0.00271 0.00412 0.00141 0.99959 D63 2.31977 -0.00011 0.00720 -0.01364 -0.00645 2.31332 D64 -0.82870 0.00016 0.01431 -0.01994 -0.00563 -0.83432 D65 -1.80877 -0.00005 0.00829 -0.01434 -0.00605 -1.81482 D66 1.32595 0.00022 0.01541 -0.02064 -0.00523 1.32072 D67 0.26410 -0.00004 0.00683 -0.01278 -0.00596 0.25814 D68 -2.88437 0.00023 0.01395 -0.01908 -0.00514 -2.88950 D69 -0.01093 -0.00018 -0.00374 0.00217 -0.00157 -0.01249 D70 -3.13919 -0.00015 -0.00126 -0.00070 -0.00195 -3.14115 D71 3.10235 -0.00002 0.00015 -0.00111 -0.00097 3.10138 D72 -0.02591 0.00001 0.00262 -0.00397 -0.00135 -0.02727 D73 2.84701 0.00005 -0.00112 0.00357 0.00244 2.84945 D74 -0.29418 0.00003 -0.00264 0.00537 0.00273 -0.29145 D75 -0.30859 0.00002 -0.00373 0.00658 0.00285 -0.30574 D76 2.83340 0.00000 -0.00524 0.00838 0.00314 2.83654 D77 3.12771 -0.00000 -0.00129 0.00199 0.00069 3.12841 D78 -0.03558 0.00000 -0.00101 0.00165 0.00064 -0.03494 D79 -0.01428 0.00002 0.00021 0.00020 0.00041 -0.01387 D80 3.10561 0.00002 0.00049 -0.00013 0.00035 3.10596 D81 -3.12988 0.00001 0.00148 -0.00218 -0.00071 -3.13059 D82 0.00661 -0.00001 0.00097 -0.00169 -0.00072 0.00590 D83 0.01211 -0.00001 -0.00000 -0.00042 -0.00042 0.01168 D84 -3.13458 -0.00003 -0.00050 0.00007 -0.00043 -3.13502 D85 0.00647 -0.00001 -0.00019 0.00006 -0.00013 0.00633 D86 3.13701 -0.00000 -0.00006 0.00003 -0.00002 3.13698 D87 -3.11369 -0.00002 -0.00048 0.00040 -0.00008 -3.11377 D88 0.01684 -0.00001 -0.00034 0.00037 0.00003 0.01688 D89 -3.14135 0.00000 -0.00002 0.00016 0.00014 -3.14121 D90 0.00374 -0.00000 -0.00002 -0.00011 -0.00013 0.00360 D91 0.01122 -0.00000 -0.00016 0.00018 0.00003 0.01125 D92 -3.12688 -0.00001 -0.00016 -0.00009 -0.00024 -3.12712 D93 3.13922 0.00000 0.00022 -0.00038 -0.00015 3.13907 D94 -0.00164 0.00000 0.00029 -0.00044 -0.00015 -0.00179 D95 -0.00587 0.00001 0.00022 -0.00010 0.00012 -0.00576 D96 3.13645 0.00001 0.00029 -0.00017 0.00012 3.13657 D97 -0.00216 -0.00000 -0.00021 0.00038 0.00016 -0.00199 D98 -3.13862 0.00001 0.00029 -0.00012 0.00017 -3.13845 D99 3.13870 -0.00000 -0.00028 0.00045 0.00016 3.13886 D100 0.00223 0.00001 0.00022 -0.00005 0.00017 0.00240 D101 -3.11595 0.00005 -0.00631 0.01273 0.00639 -3.10956 D102 0.01456 0.00020 -0.00212 0.00872 0.00659 0.02114 D103 0.00030 -0.00026 -0.00383 0.00047 -0.00335 -0.00305 D104 3.13081 -0.00011 0.00037 -0.00353 -0.00315 3.12766 D105 -0.01996 0.00030 0.00353 -0.00181 0.00171 -0.01825 D106 3.11463 -0.00012 0.00670 -0.01451 -0.00783 3.10680 D107 -3.13554 0.00063 0.00092 0.01087 0.01180 -3.12374 D108 -0.00095 0.00021 0.00409 -0.00183 0.00225 0.00131 D109 3.14063 0.00012 0.00188 -0.00054 0.00134 -3.14121 D110 0.00114 0.00012 0.00109 0.00101 0.00209 0.00324 D111 0.01019 -0.00003 -0.00234 0.00348 0.00114 0.01133 D112 -3.12930 -0.00003 -0.00313 0.00503 0.00189 -3.12740 D113 -3.14141 0.00008 0.00087 0.00038 0.00124 -3.14016 D114 -0.00085 -0.00004 -0.00018 -0.00043 -0.00061 -0.00146 D115 -0.00192 0.00008 0.00166 -0.00117 0.00049 -0.00143 D116 3.13864 -0.00005 0.00061 -0.00198 -0.00137 3.13727 D117 0.00124 -0.00013 -0.00149 -0.00015 -0.00164 -0.00040 D118 -3.14113 -0.00020 -0.00092 -0.00248 -0.00340 3.13865 D119 -3.13930 -0.00000 -0.00043 0.00067 0.00025 -3.13905 D120 0.00151 -0.00007 0.00015 -0.00166 -0.00151 0.00000 D121 3.13490 -0.00042 0.00167 -0.01073 -0.00906 3.12584 D122 0.00017 -0.00001 -0.00143 0.00169 0.00025 0.00042 D123 -0.00593 -0.00036 0.00110 -0.00845 -0.00735 -0.01328 D124 -3.14066 0.00005 -0.00200 0.00397 0.00197 -3.13869 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.205988 0.001800 NO RMS Displacement 0.033340 0.001200 NO Predicted change in Energy=-1.338454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974893 7.989792 6.694217 2 9 0 -2.016594 10.830784 2.811524 3 9 0 2.393672 9.445485 -0.052472 4 8 0 1.100777 8.418981 4.439772 5 7 0 1.097525 11.200744 5.078781 6 7 0 2.097890 10.994480 5.975049 7 7 0 2.690861 12.585363 4.476968 8 7 0 -0.504013 7.337355 6.492407 9 7 0 3.743564 4.197522 12.006411 10 6 0 3.026622 11.844035 5.570450 11 6 0 1.475610 12.153388 4.195746 12 6 0 -0.115236 10.408607 5.123527 13 6 0 -0.058886 9.176329 4.169475 14 6 0 -1.348587 8.297654 4.363337 15 6 0 -1.339062 7.069906 3.434807 16 6 0 -1.475289 7.855695 5.798993 17 6 0 -2.187724 7.299538 8.070397 18 6 0 -0.875493 7.021985 7.786771 19 6 0 2.968960 4.678902 11.296613 20 6 0 0.113534 6.429994 8.701454 21 6 0 -0.094642 6.413209 10.089326 22 6 0 0.835441 5.839473 10.941984 23 6 0 2.007735 5.271909 10.420237 24 6 0 2.231240 5.293835 9.036552 25 6 0 1.293347 5.868058 8.190882 26 6 0 0.056684 9.650176 2.721363 27 6 0 1.179787 9.318396 1.960230 28 6 0 1.294658 9.783531 0.660929 29 6 0 0.333419 10.582482 0.063237 30 6 0 -0.790798 10.923122 0.810752 31 6 0 -0.903852 10.455049 2.108258 32 1 0 3.971486 11.938377 6.083222 33 1 0 0.847114 12.481387 3.382569 34 1 0 0.982657 8.003662 5.311541 35 1 0 -2.213410 8.916553 4.122435 36 1 0 -2.729824 7.118658 8.984636 37 1 0 -0.981286 6.869649 10.512253 38 1 0 0.667537 5.835391 12.011800 39 1 0 3.137646 4.860443 8.632357 40 1 0 1.467377 5.880826 7.123124 41 1 0 1.959310 8.708211 2.392288 42 1 0 0.466586 10.926596 -0.953866 43 1 0 -1.576374 11.546190 0.403152 44 1 0 -0.968355 11.040634 4.877902 45 1 0 -0.217343 10.066214 6.151461 46 1 0 -0.453297 6.462893 3.624463 47 1 0 -2.227966 6.458410 3.603333 48 1 0 -1.327475 7.383137 2.389312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905596 0.000000 3 F 8.744046 5.438012 0.000000 4 O 4.677373 4.264503 4.785974 0.000000 5 N 5.431798 3.869762 5.575903 2.854216 0.000000 6 N 5.939569 5.192655 6.230400 3.159827 1.358887 7 N 7.624712 5.292673 5.519329 4.459652 2.195011 8 N 2.563523 5.295361 7.461651 2.821095 4.414639 9 N 9.366877 12.717135 13.220438 9.058646 10.199936 10 C 7.220542 5.837155 6.145806 4.088803 2.092123 11 C 6.586718 3.982567 5.120834 3.761096 1.352860 12 C 4.061450 3.023037 5.832083 2.429984 1.449231 13 C 4.035503 2.900667 4.890023 1.411190 2.502474 14 C 2.858785 3.044849 5.900965 2.453558 3.863062 15 C 3.761102 3.871916 5.633631 2.963574 5.069854 16 C 1.751634 4.250781 7.192770 2.966630 4.281055 17 C 1.729150 6.336776 9.569497 5.024822 5.912870 18 C 2.556914 6.368841 8.832583 4.130332 5.356121 19 C 8.214223 11.605953 12.322865 8.030852 9.203159 20 C 4.000045 7.654781 9.535378 4.805482 6.070589 21 C 4.723159 8.727844 10.873935 6.113069 7.031878 22 C 6.098037 9.957493 11.675165 7.000217 7.949155 23 C 6.789456 10.246406 11.280307 6.818548 8.031857 24 C 6.313363 9.351624 9.993645 5.672290 7.200058 25 C 4.995962 8.032549 9.053264 4.540388 6.177464 26 C 5.266014 2.387561 3.632846 2.357732 3.007496 27 C 6.437172 3.637151 2.353857 2.638810 3.643537 28 C 7.605730 4.084873 1.353162 4.022342 4.643788 29 C 7.850915 3.624541 2.356012 4.942027 5.110948 30 C 6.927471 2.348232 3.615165 4.797767 4.675351 31 C 5.603367 1.368925 4.069599 3.687827 3.658630 32 H 8.013540 6.912877 6.808138 4.829912 3.132516 33 H 6.763813 3.354312 4.838187 4.205373 2.140067 34 H 4.192158 4.820603 5.730834 0.972843 3.207601 35 H 2.837746 2.328412 6.239777 3.366321 4.134539 36 H 2.462713 7.238500 10.645828 6.084418 6.824055 37 H 4.450460 8.721449 11.385899 6.603821 7.252755 38 H 6.795987 10.807571 12.710586 8.012381 8.777167 39 H 7.135289 9.802717 9.848978 5.864282 7.549133 40 H 4.936139 7.431691 8.065606 3.711739 5.711187 41 H 6.585520 4.526465 2.590192 2.238956 3.764656 42 H 8.886044 4.511489 2.592269 5.981778 6.071744 43 H 7.360796 2.550658 4.514623 5.765490 5.397275 44 H 4.078336 2.326534 6.177081 3.368432 2.081790 45 H 3.494308 3.870020 6.759549 2.716745 2.041245 46 H 4.255967 4.709908 5.524576 2.627956 5.193006 47 H 3.529390 4.448516 6.606592 3.952720 5.977087 48 H 4.649110 3.541104 4.905356 3.342718 5.261937 6 7 8 9 10 6 N 0.000000 7 N 2.264238 0.000000 8 N 4.517977 6.466128 0.000000 9 N 9.234944 11.320626 7.635751 0.000000 10 C 1.322115 1.363087 5.798755 10.020218 0.000000 11 C 2.212740 1.320047 5.691022 11.377429 2.095507 12 C 2.442593 3.609776 3.384904 10.042012 3.483025 13 C 3.349247 4.390578 2.995994 10.033181 4.312743 14 C 4.663549 5.891902 2.483631 10.057717 5.759895 15 C 5.802391 6.909895 3.180841 10.370924 6.812670 16 C 4.759262 6.440056 1.301105 8.896667 6.018828 17 C 6.034033 8.040726 2.307892 7.764978 7.354698 18 C 5.282429 7.390863 1.383052 6.864302 6.587165 19 C 8.304476 10.444953 6.496870 1.155660 9.172317 20 C 5.674987 7.897941 2.466689 5.392939 6.899355 21 C 6.536246 8.795060 3.736235 4.828696 7.723755 22 C 7.268997 9.526072 4.882266 3.505165 8.349217 23 C 7.246768 9.448583 5.099294 2.585218 8.231124 24 C 6.472088 8.612052 4.257964 3.508431 7.453296 25 C 5.642464 7.801820 2.876483 4.832444 6.751534 26 C 4.069417 4.316986 4.459181 11.381416 4.663781 27 C 4.446453 4.392083 5.224972 11.563825 4.777378 28 C 5.509215 4.935767 6.574582 12.881017 5.598997 29 C 6.183254 5.389814 7.250268 13.965537 6.258934 30 C 5.917734 5.322230 6.724670 13.825228 6.170535 31 C 4.924786 4.803227 5.394502 12.598752 5.418919 32 H 2.100716 2.153751 6.431713 9.749716 1.079168 33 H 3.239797 2.146607 6.160982 12.303759 3.153299 34 H 3.260212 4.960490 2.012113 8.181112 4.358130 35 H 5.131985 6.134960 3.321547 10.950428 6.174531 36 H 6.883780 8.921198 3.348622 7.718090 8.192833 37 H 6.861616 9.087284 4.075009 5.630007 8.076463 38 H 8.068734 10.316476 5.838846 3.484907 9.119215 39 H 6.765263 8.783010 4.896545 3.491539 7.626150 40 H 5.278738 7.310942 2.530940 5.644557 6.356249 41 H 4.252341 4.462440 4.975760 10.768530 4.590562 42 H 7.118682 6.098596 8.322963 14.966222 7.068393 43 H 6.697062 5.990422 7.479524 14.728893 6.926562 44 H 3.256950 3.992093 4.066512 10.947420 4.133391 45 H 2.500621 4.196153 2.764976 9.187533 3.744534 46 H 5.706933 6.935210 2.998726 9.643785 6.697267 47 H 6.701791 7.905546 3.477256 10.553791 7.777223 48 H 6.134528 6.896991 4.185162 11.329262 6.998386 11 12 13 14 15 11 C 0.000000 12 C 2.536893 0.000000 13 C 3.349365 1.559455 0.000000 14 C 4.782348 2.560306 1.572571 0.000000 15 C 5.860306 3.936553 2.572081 1.539358 0.000000 16 C 5.454207 2.970415 2.530929 1.507479 2.495074 17 C 7.210602 4.758735 4.824053 3.929718 4.718225 18 C 6.689876 4.374937 4.288692 3.683891 4.376845 19 C 10.417310 8.969325 8.954932 8.933471 9.278144 20 C 7.410390 5.355676 5.301973 4.944210 5.500645 21 C 8.375537 6.373601 6.533050 6.157147 6.801650 22 C 9.262131 7.458902 7.602718 7.354674 7.912024 23 C 9.294202 7.677748 7.654244 7.556856 7.951734 24 C 8.429581 6.854094 6.633768 6.608860 6.876120 25 C 7.449812 5.657682 5.380047 5.247176 5.567249 26 C 3.233145 2.524909 1.528043 2.549545 3.019089 27 C 3.622461 3.587769 2.536781 3.634488 3.684383 28 C 4.259565 4.721578 3.809287 4.785645 4.689845 29 C 4.566178 5.083115 4.358023 5.151742 5.148094 30 C 4.255390 4.395582 3.855905 4.452536 4.693990 31 C 3.592186 3.117037 2.568600 3.152384 3.661739 32 H 3.136589 4.467942 5.247403 6.672034 7.675808 33 H 1.078817 2.872885 3.516172 4.825622 5.836627 34 H 4.325301 2.650374 1.940174 2.533815 3.128003 35 H 4.908293 2.762381 2.170638 1.090408 2.155788 36 H 8.122046 5.706838 5.878239 4.965305 5.721643 37 H 8.593747 6.504817 6.811933 6.323233 7.089312 38 H 10.082697 8.305140 8.555211 8.284111 8.894677 39 H 8.696719 7.326340 6.982980 7.082742 7.206744 40 H 6.922040 5.196523 4.681225 4.624623 4.784735 41 H 3.918631 3.828153 2.729587 3.872437 3.827551 42 H 5.389031 6.127115 5.439502 6.203131 6.115135 43 H 4.905820 5.070598 4.701510 5.127176 5.411504 44 H 2.770654 1.089772 2.191948 2.816610 4.241065 45 H 3.323734 1.088259 2.178365 2.757699 4.197180 46 H 6.035625 4.234399 2.795591 2.171134 1.090419 47 H 6.819105 4.730611 3.523139 2.175714 1.092007 48 H 5.820290 4.254283 2.827337 2.175675 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.444616 0.000000 18 C 2.237428 1.370923 0.000000 19 C 7.750303 6.623262 5.708665 0.000000 20 C 3.602951 2.539710 1.471487 4.237291 0.000000 21 C 4.732220 3.040172 2.506411 3.721696 1.403498 22 C 5.987903 4.417842 3.779021 2.454505 2.426899 23 C 6.337452 5.218708 4.279126 1.429562 2.807735 24 C 5.548267 4.948085 3.768321 2.455657 2.426485 25 C 4.163793 3.765834 2.489723 3.723888 1.403002 26 C 3.878004 6.258996 5.782275 10.331014 6.792223 27 C 4.891321 7.262923 6.591377 10.578001 7.411063 28 C 6.147265 8.555549 7.944389 11.915465 8.791547 29 C 6.603461 9.013795 8.590203 12.960983 9.586987 30 C 5.895778 8.233117 7.993178 12.770253 9.125196 31 C 4.550243 6.866781 6.635680 11.523386 7.791430 32 H 6.812961 7.962635 7.110992 8.993581 7.216732 33 H 5.712241 7.618237 7.222841 11.314287 8.089996 34 H 2.510180 4.261267 3.247026 7.128852 3.837098 35 H 2.116859 4.266357 4.336677 9.812415 5.706581 36 H 3.502199 1.078157 2.209699 6.616177 2.939241 37 H 4.840572 2.757346 2.731785 4.584653 2.161231 38 H 6.875486 5.082411 4.651862 2.673108 3.408645 39 H 6.186974 5.884263 4.636007 2.675757 3.407861 40 H 3.783214 4.033588 2.689184 4.595366 2.150721 41 H 4.912117 7.170995 6.322967 9.825566 6.957208 42 H 7.668274 10.081579 9.666742 13.977475 10.656889 43 H 6.537972 8.786037 8.687779 13.656032 9.894093 44 H 3.353987 5.067019 4.961822 9.857685 6.086710 45 H 2.567695 3.901180 3.517773 8.102361 4.453542 46 H 2.777219 4.845053 4.220857 8.588152 5.108641 47 H 2.709216 4.545743 4.432601 9.453108 5.610194 48 H 3.445445 5.746455 5.428377 10.252427 6.544321 21 22 23 24 25 21 C 0.000000 22 C 1.386093 0.000000 23 C 2.414965 1.403076 0.000000 24 C 2.787662 2.424180 1.401792 0.000000 25 C 2.414082 2.789096 2.415734 1.387276 0.000000 26 C 8.049083 9.094313 9.069095 7.974209 6.763830 27 C 8.726195 9.638121 9.414418 8.208348 7.123114 28 C 10.108605 11.021187 10.775310 9.549115 8.487115 29 C 10.866855 11.878355 11.758953 10.587346 9.444886 30 C 10.340014 11.451202 11.493921 10.415631 9.184969 31 C 8.982691 10.117480 10.219163 9.190658 7.928839 32 H 7.944164 8.404700 8.191936 7.476667 6.961569 33 H 9.093419 10.062798 10.141617 9.249012 8.188719 34 H 5.149499 6.033845 5.883200 4.772612 3.598324 35 H 6.808796 8.078996 8.412123 7.551659 6.175996 36 H 2.943159 4.263642 5.283550 5.286287 4.287184 37 H 1.083210 2.132236 3.390500 3.870557 3.400868 38 H 2.147254 1.082920 2.155624 3.404490 3.871966 39 H 3.870597 3.404853 2.154650 1.082946 2.147470 40 H 3.394361 3.871013 3.396133 2.142253 1.081922 41 H 8.290365 9.087907 8.732611 7.475169 6.491045 42 H 11.943104 12.943189 12.795345 11.603898 10.483261 43 H 11.061871 12.224993 12.351293 11.319252 10.056104 44 H 7.023914 8.190168 8.535384 7.781868 6.545737 45 H 5.372735 6.474782 6.794026 6.090559 4.905704 46 H 6.474994 7.456246 7.325139 6.153384 4.925116 47 H 6.827974 7.976425 8.112899 7.124649 5.813240 48 H 7.858171 8.955965 8.948557 7.824029 6.543882 26 27 28 29 30 26 C 0.000000 27 C 1.396696 0.000000 28 C 2.407436 1.384821 0.000000 29 C 2.830444 2.431633 1.385475 0.000000 30 C 2.447254 2.789202 2.381227 1.392364 0.000000 31 C 1.395116 2.378117 2.716458 2.393573 1.383978 32 H 5.644788 5.626451 6.419503 7.163393 7.176979 33 H 3.012927 3.483996 3.858244 3.858457 3.424206 34 H 3.205847 3.605367 4.989335 5.883581 5.650265 35 H 2.766683 4.043562 5.004020 5.073337 4.125214 36 H 7.307654 8.334637 9.621959 10.048528 9.222047 37 H 8.337067 9.154436 10.522320 11.166715 10.515991 38 H 10.061708 10.650248 12.034258 12.861364 12.388513 39 H 8.208150 8.259772 9.548668 10.678729 10.647359 40 H 5.964357 6.209273 7.551219 8.557654 8.388692 41 H 2.148388 1.080119 2.143753 3.403071 3.869132 42 H 3.912107 3.403957 2.144730 1.081964 2.166773 43 H 3.411136 3.870915 3.378793 2.166006 1.082350 44 H 2.763104 4.011662 4.948172 5.008545 4.072720 45 H 3.466087 4.480806 5.701930 6.134847 5.439331 46 H 3.351781 3.686533 4.781686 5.502024 5.284366 47 H 4.023042 4.742582 5.667720 6.008406 5.458720 48 H 2.676867 3.196200 3.952819 4.290105 3.912974 31 32 33 34 35 31 C 0.000000 32 H 6.462934 0.000000 33 H 2.965771 4.165343 0.000000 34 H 4.453003 5.001057 4.877430 0.000000 35 H 2.852862 7.157447 4.756285 3.530183 0.000000 36 H 7.858133 8.749597 8.540287 5.296921 5.209617 37 H 9.137189 8.356930 9.255649 5.673664 6.821856 38 H 11.040410 9.127462 10.893353 7.049410 8.946257 39 H 9.497220 7.569051 9.533394 5.054861 8.088586 40 H 7.189932 6.636707 7.612088 2.832529 5.636308 41 H 3.365978 5.301492 4.056414 3.157891 4.521992 42 H 3.387781 7.926451 4.622429 6.932907 6.082063 43 H 2.133134 7.949576 3.952824 6.571942 4.599334 44 H 2.831608 5.163407 2.758210 3.635614 2.575386 45 H 4.119464 4.588676 3.825297 2.529741 3.069683 46 H 4.294087 7.456884 6.162130 2.698548 3.060461 47 H 4.467847 8.637887 6.766174 3.951440 2.512399 48 H 3.113694 7.904060 5.630945 3.776398 2.477895 36 37 38 39 40 36 H 0.000000 37 H 2.335167 0.000000 38 H 4.727850 2.457021 0.000000 39 H 6.296891 4.953435 4.297976 0.000000 40 H 4.755413 4.296500 4.953883 2.471591 0.000000 41 H 8.244617 8.829567 10.122094 7.425110 5.533256 42 H 11.112662 12.248553 13.930875 11.654546 9.575968 43 H 9.724986 11.154286 13.130464 11.603491 9.301548 44 H 5.945581 7.010220 8.981270 8.315644 6.131675 45 H 4.798700 5.460599 7.281926 6.671645 4.615180 46 H 5.860380 6.919961 8.485131 6.367238 4.033413 47 H 5.444834 7.032532 8.914843 7.525581 5.135961 48 H 6.747951 8.146514 9.948260 8.079412 5.698870 41 42 43 44 45 41 H 0.000000 42 H 4.283247 0.000000 43 H 4.950944 2.529640 0.000000 44 H 4.493295 6.006795 4.544081 0.000000 45 H 4.551195 7.189833 6.089364 1.770725 0.000000 46 H 3.518576 6.460026 6.121932 4.774108 4.407416 47 H 4.905254 6.927724 6.045762 4.920155 4.853021 48 H 3.543837 5.191492 4.619285 4.438393 4.752374 46 47 48 46 H 0.000000 47 H 1.774800 0.000000 48 H 1.771055 1.771963 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): 0.2311883 0.0717773 0.0650895 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 3114.1905813562 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.1321954367 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.031710 -0.003425 0.009958 Rot= 1.000000 0.000300 -0.000531 0.000571 Ang= 0.10 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86092232 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0034 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 -0.000066457 0.000329087 0.000405481 2 9 -0.000150646 -0.000871629 0.000247542 3 9 0.000034613 -0.000020490 -0.000019719 4 8 -0.000367518 -0.001137494 0.001696338 5 7 -0.000278690 0.000925170 0.000403733 6 7 0.000307170 -0.000470267 -0.000289797 7 7 -0.000226415 -0.000108290 0.000032903 8 7 0.000885481 0.000560485 -0.000410287 9 7 0.000062136 -0.000038585 0.000061126 10 6 -0.000578926 0.000235513 0.000141341 11 6 0.000599815 -0.000491356 -0.000472711 12 6 -0.000011523 -0.000355015 0.000223196 13 6 0.000042586 0.000500325 -0.000372998 14 6 0.000179628 0.000234411 0.000050579 15 6 0.000205464 -0.000051748 -0.000091593 16 6 -0.000047653 -0.000596507 0.000281330 17 6 -0.000206288 -0.000053425 -0.000219285 18 6 -0.000215250 0.000230269 -0.000547265 19 6 0.000021085 -0.000002891 0.000013989 20 6 0.000127495 -0.000017983 0.000035191 21 6 0.000063273 -0.000055807 -0.000031131 22 6 0.000006111 0.000007398 -0.000038660 23 6 -0.000000485 -0.000012518 0.000042270 24 6 -0.000082171 0.000019366 0.000019594 25 6 0.000056391 -0.000007576 0.000050627 26 6 -0.000376521 0.000625838 -0.000066228 27 6 0.000137796 -0.000092192 -0.000508992 28 6 -0.000039867 0.000008252 -0.000144088 29 6 -0.000037810 -0.000052756 -0.000030872 30 6 0.000124138 -0.000096514 -0.000116132 31 6 0.000127063 0.000252978 0.000103554 32 1 -0.000033885 0.000001612 0.000016376 33 1 -0.000049833 0.000242479 0.000048385 34 1 0.000469624 -0.000159538 -0.000308653 35 1 -0.000447713 0.000646464 -0.000340571 36 1 -0.000107987 0.000027835 -0.000091264 37 1 -0.000018746 -0.000018885 0.000008143 38 1 0.000013712 -0.000010777 -0.000009499 39 1 -0.000000760 -0.000003829 0.000021626 40 1 -0.000062614 0.000017902 0.000019951 41 1 0.000005763 0.000082531 -0.000069558 42 1 -0.000013180 0.000038163 -0.000048007 43 1 -0.000018296 0.000028010 -0.000036143 44 1 0.000229182 0.000088833 0.000106612 45 1 -0.000162265 -0.000160897 0.000264356 46 1 -0.000094432 -0.000160471 -0.000074138 47 1 0.000051922 0.000057024 0.000008905 48 1 -0.000054517 -0.000112505 0.000034443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696338 RMS 0.000307402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579053 RMS 0.000297148 Search for a local minimum. Step number 4 out of a maximum of 288 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= -3.54D-05 DEPred=-1.34D-04 R= 2.65D-01 Trust test= 2.65D-01 RLast= 1.37D-01 DXMaxT set to 4.27D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00221 0.00230 0.00259 0.00621 0.00875 Eigenvalues --- 0.00984 0.01083 0.01203 0.01274 0.01544 Eigenvalues --- 0.01585 0.01690 0.01691 0.01693 0.01762 Eigenvalues --- 0.01960 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02139 0.02152 0.02158 0.02159 0.02188 Eigenvalues --- 0.02195 0.02198 0.02228 0.02235 0.02251 Eigenvalues --- 0.02268 0.02282 0.02290 0.02342 0.02421 Eigenvalues --- 0.02502 0.02557 0.02912 0.04013 0.04443 Eigenvalues --- 0.04718 0.05070 0.05436 0.05547 0.05558 Eigenvalues --- 0.05807 0.06896 0.07834 0.09540 0.12860 Eigenvalues --- 0.15502 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16107 0.17049 Eigenvalues --- 0.17143 0.18318 0.21493 0.22001 0.22395 Eigenvalues --- 0.22955 0.23026 0.23311 0.23567 0.23685 Eigenvalues --- 0.23942 0.24103 0.24370 0.24668 0.24989 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25081 Eigenvalues --- 0.25228 0.25570 0.27431 0.28470 0.29560 Eigenvalues --- 0.30290 0.30358 0.32214 0.33717 0.34559 Eigenvalues --- 0.34681 0.34750 0.34821 0.35108 0.35376 Eigenvalues --- 0.35597 0.35642 0.35648 0.35676 0.35721 Eigenvalues --- 0.35778 0.35855 0.36034 0.36094 0.36241 Eigenvalues --- 0.36299 0.39061 0.40988 0.41467 0.42155 Eigenvalues --- 0.42674 0.43438 0.45000 0.45162 0.45190 Eigenvalues --- 0.46386 0.46431 0.46601 0.46781 0.47326 Eigenvalues --- 0.47896 0.47909 0.48314 0.49204 0.50599 Eigenvalues --- 0.51185 0.52952 0.53138 0.54271 0.57938 Eigenvalues --- 0.61572 0.64094 1.30574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.27511908D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68571 0.32069 -0.04315 0.03676 Iteration 1 RMS(Cart)= 0.01699641 RMS(Int)= 0.00005731 Iteration 2 RMS(Cart)= 0.00011848 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31011 0.00009 0.00030 -0.00006 0.00024 3.31035 R2 3.26762 -0.00040 -0.00036 -0.00031 -0.00067 3.26695 R3 2.58689 0.00001 0.00001 -0.00002 -0.00001 2.58688 R4 2.55711 0.00004 0.00008 -0.00004 0.00004 2.55715 R5 2.66676 0.00105 0.00005 0.00096 0.00101 2.66777 R6 1.83841 -0.00027 -0.00004 -0.00017 -0.00021 1.83819 R7 2.56792 -0.00014 0.00012 -0.00019 -0.00007 2.56785 R8 2.55653 0.00011 -0.00006 0.00020 0.00013 2.55666 R9 2.73865 -0.00003 0.00008 0.00012 0.00020 2.73885 R10 2.49844 -0.00027 -0.00013 -0.00010 -0.00024 2.49820 R11 2.57586 -0.00009 -0.00015 -0.00005 -0.00019 2.57567 R12 2.49453 -0.00036 -0.00010 -0.00018 -0.00028 2.49425 R13 2.45873 -0.00014 -0.00007 0.00003 -0.00004 2.45869 R14 2.61359 -0.00011 0.00004 -0.00005 -0.00001 2.61358 R15 2.18388 0.00010 0.00002 0.00002 0.00004 2.18392 R16 2.03933 -0.00002 0.00001 -0.00004 -0.00003 2.03931 R17 2.03867 0.00007 0.00006 0.00003 0.00009 2.03876 R18 2.94694 0.00022 0.00002 0.00051 0.00052 2.94747 R19 2.05937 -0.00015 -0.00004 0.00006 0.00002 2.05939 R20 2.05651 0.00032 0.00010 0.00033 0.00044 2.05695 R21 2.97173 -0.00087 0.00008 -0.00089 -0.00080 2.97092 R22 2.88758 0.00061 0.00027 0.00112 0.00139 2.88897 R23 2.90896 0.00028 0.00018 0.00053 0.00071 2.90968 R24 2.84872 -0.00051 0.00028 -0.00069 -0.00041 2.84831 R25 2.06057 0.00080 0.00040 0.00037 0.00078 2.06135 R26 2.06059 -0.00000 0.00003 -0.00002 0.00002 2.06061 R27 2.06359 -0.00007 0.00005 -0.00012 -0.00008 2.06352 R28 2.06258 -0.00007 -0.00003 -0.00009 -0.00012 2.06247 R29 2.59067 0.00029 -0.00002 0.00023 0.00021 2.59088 R30 2.03742 -0.00003 -0.00003 -0.00002 -0.00004 2.03738 R31 2.78071 0.00029 0.00023 0.00027 0.00050 2.78121 R32 2.70148 0.00012 0.00006 0.00010 0.00016 2.70164 R33 2.65223 0.00002 0.00001 0.00002 0.00003 2.65225 R34 2.65129 -0.00003 -0.00007 0.00003 -0.00004 2.65125 R35 2.61934 0.00004 -0.00001 0.00005 0.00004 2.61938 R36 2.04697 0.00001 0.00002 0.00000 0.00002 2.04699 R37 2.65143 -0.00004 0.00000 -0.00005 -0.00005 2.65138 R38 2.04642 -0.00001 -0.00000 -0.00002 -0.00002 2.04641 R39 2.64900 0.00001 -0.00000 0.00000 0.00000 2.64900 R40 2.62157 0.00006 0.00001 0.00006 0.00007 2.62164 R41 2.04647 -0.00001 0.00000 -0.00001 -0.00001 2.04646 R42 2.04454 -0.00003 0.00000 -0.00004 -0.00004 2.04450 R43 2.63937 0.00052 0.00025 0.00035 0.00060 2.63998 R44 2.63639 -0.00054 -0.00007 -0.00025 -0.00033 2.63606 R45 2.61693 0.00020 0.00001 0.00019 0.00020 2.61714 R46 2.04113 -0.00007 0.00005 -0.00010 -0.00005 2.04108 R47 2.61817 0.00006 0.00002 -0.00000 0.00002 2.61819 R48 2.63119 0.00001 -0.00000 -0.00002 -0.00003 2.63116 R49 2.04462 0.00006 0.00003 0.00005 0.00009 2.04470 R50 2.61534 0.00014 0.00004 0.00012 0.00015 2.61549 R51 2.04534 0.00004 0.00004 0.00004 0.00007 2.04542 A1 1.55725 -0.00035 -0.00007 -0.00045 -0.00053 1.55673 A2 1.87651 0.00095 0.00054 0.00222 0.00276 1.87927 A3 1.90885 0.00011 -0.00006 0.00012 0.00006 1.90892 A4 2.10914 -0.00032 -0.00031 -0.00039 -0.00067 2.10847 A5 2.26388 0.00020 0.00054 -0.00000 0.00056 2.26445 A6 1.79030 -0.00019 -0.00003 -0.00022 -0.00026 1.79004 A7 1.79230 -0.00000 0.00004 -0.00015 -0.00011 1.79219 A8 1.97045 -0.00065 -0.00018 -0.00088 -0.00106 1.96939 A9 2.00637 0.00019 0.00004 0.00030 0.00034 2.00671 A10 2.12446 -0.00011 -0.00007 -0.00014 -0.00021 2.12425 A11 2.15232 -0.00007 0.00002 -0.00013 -0.00010 2.15222 A12 1.92694 -0.00011 0.00000 -0.00003 -0.00004 1.92690 A13 2.14513 0.00016 0.00041 0.00009 0.00050 2.14563 A14 2.21107 -0.00005 -0.00041 -0.00001 -0.00042 2.21065 A15 1.96361 0.00038 0.00078 0.00123 0.00200 1.96561 A16 1.90831 -0.00031 -0.00065 -0.00068 -0.00133 1.90699 A17 1.85423 0.00002 -0.00012 0.00046 0.00035 1.85457 A18 1.92696 0.00005 -0.00012 -0.00032 -0.00043 1.92653 A19 1.90991 -0.00016 0.00029 -0.00047 -0.00019 1.90972 A20 1.89855 0.00002 -0.00021 -0.00024 -0.00044 1.89811 A21 1.91409 -0.00012 0.00047 0.00045 0.00092 1.91501 A22 1.92887 -0.00009 0.00044 -0.00211 -0.00166 1.92720 A23 1.86063 0.00073 0.00026 0.00387 0.00414 1.86476 A24 1.91396 -0.00026 -0.00088 -0.00224 -0.00312 1.91084 A25 1.91503 0.00037 0.00073 -0.00011 0.00062 1.91565 A26 1.93064 -0.00060 -0.00099 0.00030 -0.00069 1.92995 A27 1.94573 0.00056 0.00060 0.00063 0.00123 1.94695 A28 1.92852 -0.00098 0.00054 -0.00367 -0.00313 1.92540 A29 1.88187 0.00002 -0.00036 0.00080 0.00044 1.88231 A30 1.91893 0.00025 -0.00047 0.00044 -0.00003 1.91890 A31 1.90111 -0.00021 -0.00049 0.00112 0.00062 1.90173 A32 1.88614 0.00036 0.00015 0.00078 0.00093 1.88707 A33 1.92208 0.00027 0.00068 0.00047 0.00114 1.92322 A34 1.92676 -0.00014 -0.00034 -0.00030 -0.00064 1.92612 A35 1.92726 0.00012 0.00033 0.00031 0.00065 1.92791 A36 1.89934 -0.00010 -0.00038 -0.00021 -0.00059 1.89875 A37 1.89414 -0.00011 0.00005 -0.00003 0.00002 1.89415 A38 1.89354 -0.00005 -0.00036 -0.00025 -0.00061 1.89293 A39 1.97928 0.00065 0.00007 0.00089 0.00094 1.98022 A40 2.13677 0.00021 -0.00062 0.00063 -0.00000 2.13677 A41 2.16712 -0.00086 0.00055 -0.00147 -0.00093 2.16619 A42 1.93041 0.00013 0.00010 0.00016 0.00025 1.93066 A43 2.10941 -0.00021 -0.00043 -0.00019 -0.00061 2.10880 A44 2.24304 0.00008 0.00032 0.00011 0.00043 2.24347 A45 1.98728 0.00021 0.00009 0.00029 0.00038 1.98766 A46 2.08627 -0.00002 0.00022 -0.00015 0.00007 2.08634 A47 2.20956 -0.00019 -0.00031 -0.00015 -0.00046 2.20910 A48 2.11741 0.00001 -0.00004 0.00005 0.00001 2.11742 A49 2.09454 0.00011 0.00015 0.00013 0.00027 2.09482 A50 2.07123 -0.00012 -0.00010 -0.00018 -0.00028 2.07094 A51 2.11032 0.00008 0.00006 0.00013 0.00018 2.11050 A52 2.09724 -0.00003 -0.00001 -0.00007 -0.00007 2.09717 A53 2.07543 -0.00005 -0.00005 -0.00006 -0.00011 2.07532 A54 2.09362 0.00004 0.00006 0.00004 0.00010 2.09372 A55 2.10045 -0.00000 -0.00004 0.00005 0.00000 2.10045 A56 2.08907 -0.00004 -0.00002 -0.00008 -0.00010 2.08897 A57 2.09628 0.00005 0.00007 0.00005 0.00013 2.09640 A58 2.09948 0.00006 0.00006 0.00008 0.00014 2.09962 A59 2.08742 -0.00011 -0.00014 -0.00013 -0.00027 2.08715 A60 2.09485 0.00007 0.00007 0.00009 0.00017 2.09502 A61 2.08933 -0.00006 -0.00004 -0.00011 -0.00015 2.08918 A62 2.09900 -0.00001 -0.00004 0.00002 -0.00002 2.09899 A63 2.10885 0.00004 0.00005 0.00005 0.00010 2.10895 A64 2.08253 -0.00008 -0.00004 -0.00018 -0.00022 2.08231 A65 2.09180 0.00004 -0.00001 0.00013 0.00012 2.09191 A66 2.09856 0.00158 0.00036 0.00186 0.00223 2.10078 A67 2.14517 -0.00148 -0.00017 -0.00155 -0.00172 2.14345 A68 2.03889 -0.00009 -0.00009 -0.00028 -0.00036 2.03853 A69 2.09233 -0.00008 0.00003 0.00003 0.00007 2.09240 A70 2.09040 0.00011 -0.00020 0.00027 0.00007 2.09047 A71 2.10040 -0.00003 0.00017 -0.00030 -0.00013 2.10027 A72 2.06930 -0.00001 -0.00004 0.00001 -0.00003 2.06928 A73 2.07158 0.00001 0.00006 -0.00007 -0.00001 2.07157 A74 2.14230 -0.00000 -0.00002 0.00006 0.00003 2.14233 A75 2.05970 -0.00004 0.00000 -0.00009 -0.00009 2.05961 A76 2.09850 0.00005 0.00022 -0.00002 0.00021 2.09871 A77 2.12498 -0.00001 -0.00022 0.00011 -0.00012 2.12487 A78 2.07892 -0.00002 0.00003 -0.00003 0.00000 2.07892 A79 2.12314 -0.00001 -0.00018 0.00002 -0.00016 2.12298 A80 2.08112 0.00003 0.00015 0.00001 0.00016 2.08128 A81 2.08545 -0.00088 -0.00032 -0.00088 -0.00120 2.08425 A82 2.04340 0.00066 0.00030 0.00061 0.00091 2.04431 A83 2.15422 0.00023 0.00005 0.00030 0.00035 2.15457 A84 3.13987 -0.00001 -0.00005 -0.00002 -0.00007 3.13979 A85 3.14459 0.00000 0.00005 -0.00012 -0.00006 3.14453 D1 0.00304 -0.00025 0.00096 -0.00886 -0.00791 -0.00487 D2 3.13918 -0.00002 -0.00065 0.00076 0.00011 3.13928 D3 0.00540 0.00018 -0.00090 0.00697 0.00607 0.01147 D4 -3.11093 0.00008 -0.00049 0.00364 0.00315 -3.10778 D5 1.21052 -0.00038 0.00116 -0.00134 -0.00019 1.21033 D6 -0.90161 0.00008 0.00166 0.00251 0.00416 -0.89744 D7 -3.00055 0.00041 0.00244 0.00098 0.00342 -2.99712 D8 -0.00116 0.00030 -0.00066 0.00666 0.00599 0.00483 D9 3.09062 0.00021 0.00359 0.00149 0.00509 3.09571 D10 -0.00076 -0.00026 0.00059 -0.00576 -0.00517 -0.00593 D11 3.13183 0.00002 0.00092 -0.00051 0.00041 3.13224 D12 -3.08676 -0.00014 -0.00414 0.00002 -0.00411 -3.09087 D13 0.04584 0.00014 -0.00381 0.00528 0.00147 0.04730 D14 -1.64741 0.00005 -0.00137 0.00086 -0.00051 -1.64791 D15 2.48811 -0.00005 -0.00128 0.00091 -0.00037 2.48774 D16 0.44206 0.00008 -0.00065 0.00128 0.00064 0.44269 D17 1.43309 -0.00007 0.00383 -0.00547 -0.00164 1.43145 D18 -0.71458 -0.00016 0.00392 -0.00543 -0.00150 -0.71609 D19 -2.76063 -0.00004 0.00456 -0.00506 -0.00050 -2.76113 D20 0.00276 -0.00025 0.00054 -0.00565 -0.00511 -0.00235 D21 3.13530 -0.00009 0.00041 -0.00204 -0.00163 3.13367 D22 -0.00322 0.00010 -0.00021 0.00237 0.00216 -0.00106 D23 -3.13560 -0.00006 -0.00007 -0.00131 -0.00138 -3.13698 D24 0.00226 0.00010 -0.00024 0.00212 0.00189 0.00415 D25 -3.12991 -0.00020 -0.00058 -0.00338 -0.00395 -3.13387 D26 -0.01068 0.00024 -0.00073 0.00824 0.00752 -0.00316 D27 3.13648 0.00001 0.00092 -0.00158 -0.00066 3.13582 D28 0.01517 -0.00010 0.00001 -0.00272 -0.00271 0.01245 D29 -3.13837 -0.00011 -0.00020 -0.00344 -0.00364 3.14118 D30 0.93402 0.00053 0.00030 -0.00163 -0.00133 0.93269 D31 3.05512 0.00018 0.00059 -0.00538 -0.00479 3.05033 D32 -1.10417 -0.00049 -0.00073 -0.00652 -0.00725 -1.11141 D33 3.07122 0.00043 -0.00008 -0.00187 -0.00195 3.06927 D34 -1.09087 0.00008 0.00021 -0.00562 -0.00541 -1.09628 D35 1.03303 -0.00059 -0.00111 -0.00676 -0.00787 1.02516 D36 -1.12283 0.00038 -0.00023 -0.00265 -0.00288 -1.12571 D37 0.99827 0.00003 0.00007 -0.00641 -0.00634 0.99193 D38 3.12217 -0.00064 -0.00126 -0.00754 -0.00880 3.11337 D39 -1.03366 -0.00025 -0.00479 0.00741 0.00263 -1.03104 D40 1.10579 -0.00023 -0.00458 0.00581 0.00123 1.10702 D41 -3.11959 -0.00034 -0.00431 0.00516 0.00086 -3.11873 D42 3.13732 0.00013 -0.00509 0.00966 0.00457 -3.14130 D43 -1.00641 0.00014 -0.00489 0.00806 0.00317 -1.00324 D44 1.05139 0.00004 -0.00461 0.00742 0.00280 1.05419 D45 1.02281 0.00022 -0.00480 0.01107 0.00628 1.02908 D46 -3.12092 0.00024 -0.00459 0.00947 0.00488 -3.11605 D47 -1.06312 0.00013 -0.00432 0.00882 0.00451 -1.05862 D48 -0.01424 -0.00040 -0.01457 -0.00387 -0.01844 -0.03268 D49 -3.11854 -0.00067 -0.01843 -0.00508 -0.02351 3.14114 D50 2.05727 0.00007 -0.01346 -0.00118 -0.01463 2.04264 D51 -1.04703 -0.00020 -0.01732 -0.00239 -0.01971 -1.06673 D52 -2.11204 -0.00040 -0.01471 -0.00385 -0.01856 -2.13060 D53 1.06685 -0.00067 -0.01857 -0.00506 -0.02363 1.04322 D54 1.01669 -0.00025 0.00071 -0.00147 -0.00076 1.01593 D55 3.11444 -0.00029 0.00045 -0.00162 -0.00117 3.11327 D56 -1.07490 -0.00036 0.00000 -0.00193 -0.00192 -1.07682 D57 -1.12826 0.00044 -0.00007 0.00248 0.00241 -1.12585 D58 0.96949 0.00040 -0.00032 0.00232 0.00200 0.97148 D59 3.06334 0.00033 -0.00078 0.00202 0.00124 3.06458 D60 3.09118 -0.00002 0.00031 0.00061 0.00093 3.09211 D61 -1.09426 -0.00006 0.00005 0.00046 0.00051 -1.09374 D62 0.99959 -0.00013 -0.00040 0.00016 -0.00024 0.99935 D63 2.31332 -0.00025 0.00148 -0.00194 -0.00046 2.31286 D64 -0.83432 0.00000 -0.00031 0.00874 0.00843 -0.82589 D65 -1.81482 -0.00004 0.00229 -0.00335 -0.00106 -1.81588 D66 1.32072 0.00022 0.00050 0.00733 0.00783 1.32855 D67 0.25814 0.00007 0.00152 -0.00129 0.00023 0.25837 D68 -2.88950 0.00032 -0.00026 0.00939 0.00912 -2.88038 D69 -0.01249 -0.00010 0.00071 -0.00405 -0.00334 -0.01583 D70 -3.14115 -0.00008 0.00093 -0.00327 -0.00234 3.13970 D71 3.10138 0.00001 0.00025 -0.00040 -0.00016 3.10122 D72 -0.02727 0.00002 0.00047 0.00038 0.00084 -0.02643 D73 2.84945 0.00004 -0.00082 0.00212 0.00130 2.85075 D74 -0.29145 0.00002 -0.00106 0.00159 0.00054 -0.29091 D75 -0.30574 0.00003 -0.00105 0.00131 0.00025 -0.30549 D76 2.83654 0.00000 -0.00129 0.00078 -0.00052 2.83603 D77 3.12841 -0.00001 -0.00029 -0.00014 -0.00043 3.12797 D78 -0.03494 -0.00000 -0.00025 0.00002 -0.00023 -0.03518 D79 -0.01387 0.00001 -0.00006 0.00038 0.00032 -0.01355 D80 3.10596 0.00002 -0.00002 0.00054 0.00052 3.10649 D81 -3.13059 0.00002 0.00031 0.00025 0.00056 -3.13003 D82 0.00590 0.00001 0.00025 0.00002 0.00028 0.00617 D83 0.01168 -0.00000 0.00007 -0.00026 -0.00019 0.01149 D84 -3.13502 -0.00002 0.00002 -0.00049 -0.00047 -3.13549 D85 0.00633 -0.00001 0.00001 -0.00020 -0.00019 0.00614 D86 3.13698 -0.00000 -0.00000 -0.00003 -0.00003 3.13695 D87 -3.11377 -0.00002 -0.00003 -0.00036 -0.00039 -3.11416 D88 0.01688 -0.00001 -0.00004 -0.00019 -0.00023 0.01665 D89 -3.14121 0.00000 -0.00002 0.00004 0.00002 -3.14119 D90 0.00360 -0.00000 0.00003 -0.00010 -0.00008 0.00353 D91 0.01125 -0.00001 -0.00001 -0.00013 -0.00014 0.01111 D92 -3.12712 -0.00001 0.00004 -0.00028 -0.00024 -3.12736 D93 3.13907 0.00001 0.00004 0.00007 0.00011 3.13918 D94 -0.00179 0.00000 0.00006 0.00005 0.00011 -0.00168 D95 -0.00576 0.00001 -0.00001 0.00022 0.00021 -0.00555 D96 3.13657 0.00001 0.00001 0.00020 0.00021 3.13678 D97 -0.00199 -0.00000 -0.00004 -0.00004 -0.00008 -0.00207 D98 -3.13845 0.00001 0.00001 0.00020 0.00021 -3.13824 D99 3.13886 -0.00000 -0.00006 -0.00002 -0.00008 3.13878 D100 0.00240 0.00001 -0.00001 0.00022 0.00021 0.00261 D101 -3.10956 -0.00011 -0.00243 -0.00111 -0.00354 -3.11310 D102 0.02114 -0.00015 -0.00241 -0.00080 -0.00322 0.01793 D103 -0.00305 0.00011 0.00120 -0.00000 0.00120 -0.00185 D104 3.12766 0.00007 0.00121 0.00031 0.00153 3.12918 D105 -0.01825 -0.00026 -0.00025 -0.00139 -0.00164 -0.01989 D106 3.10680 0.00021 0.00288 0.00116 0.00403 3.11083 D107 -3.12374 -0.00055 -0.00399 -0.00261 -0.00660 -3.13034 D108 0.00131 -0.00009 -0.00086 -0.00006 -0.00092 0.00038 D109 -3.14121 -0.00003 -0.00042 0.00035 -0.00008 -3.14129 D110 0.00324 -0.00005 -0.00071 0.00011 -0.00060 0.00263 D111 0.01133 0.00001 -0.00043 0.00003 -0.00040 0.01093 D112 -3.12740 -0.00001 -0.00072 -0.00021 -0.00093 -3.12834 D113 -3.14016 -0.00006 -0.00049 -0.00039 -0.00088 -3.14104 D114 -0.00146 0.00002 0.00017 -0.00013 0.00004 -0.00143 D115 -0.00143 -0.00004 -0.00020 -0.00015 -0.00035 -0.00178 D116 3.13727 0.00004 0.00046 0.00010 0.00056 3.13783 D117 -0.00040 0.00007 0.00056 0.00009 0.00065 0.00025 D118 3.13865 0.00016 0.00118 0.00081 0.00199 3.14064 D119 -3.13905 -0.00001 -0.00011 -0.00017 -0.00028 -3.13933 D120 0.00000 0.00008 0.00051 0.00055 0.00106 0.00106 D121 3.12584 0.00044 0.00303 0.00250 0.00553 3.13137 D122 0.00042 -0.00000 -0.00002 0.00002 -0.00001 0.00041 D123 -0.01328 0.00035 0.00243 0.00180 0.00422 -0.00905 D124 -3.13869 -0.00009 -0.00063 -0.00069 -0.00131 -3.14001 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.075999 0.001800 NO RMS Displacement 0.016994 0.001200 NO Predicted change in Energy=-6.397299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973804 8.000274 6.691265 2 9 0 -2.036753 10.790567 2.804816 3 9 0 2.399136 9.481847 -0.055690 4 8 0 1.097993 8.404263 4.434163 5 7 0 1.106575 11.185233 5.090385 6 7 0 2.100295 10.969270 5.991688 7 7 0 2.708469 12.568287 4.508354 8 7 0 -0.502996 7.344891 6.487106 9 7 0 3.745353 4.210984 12.005286 10 6 0 3.032850 11.820988 5.601082 11 6 0 1.495213 12.139896 4.214032 12 6 0 -0.110068 10.398331 5.124167 13 6 0 -0.056929 9.169999 4.164406 14 6 0 -1.350693 8.297785 4.356910 15 6 0 -1.347267 7.068540 3.429696 16 6 0 -1.476543 7.858124 5.793116 17 6 0 -2.186438 7.308153 8.065953 18 6 0 -0.873980 7.031400 7.782062 19 6 0 2.970833 4.691636 11.294868 20 6 0 0.115505 6.440613 8.697457 21 6 0 -0.092927 6.424479 10.085313 22 6 0 0.837067 5.851567 10.938657 23 6 0 2.009645 5.283853 10.417779 24 6 0 2.233269 5.304838 9.034098 25 6 0 1.295526 5.878390 8.187744 26 6 0 0.057489 9.649419 2.717261 27 6 0 1.186049 9.334970 1.956257 28 6 0 1.294746 9.802887 0.657308 29 6 0 0.321783 10.587404 0.059443 30 6 0 -0.808287 10.909679 0.806251 31 6 0 -0.914881 10.439139 2.103499 32 1 0 3.973661 11.910260 6.122119 33 1 0 0.873649 12.475722 3.398662 34 1 0 0.977504 7.984213 5.303210 35 1 0 -2.212950 8.921001 4.116074 36 1 0 -2.728289 7.128270 8.980509 37 1 0 -0.979934 6.880689 10.507753 38 1 0 0.668809 5.848101 12.008411 39 1 0 3.139778 4.871181 8.630435 40 1 0 1.469604 5.890235 7.120006 41 1 0 1.974223 8.735836 2.388026 42 1 0 0.450013 10.934003 -0.957499 43 1 0 -1.603885 11.519387 0.397784 44 1 0 -0.958063 11.036666 4.877062 45 1 0 -0.220331 10.051534 6.150027 46 1 0 -0.465026 6.456425 3.619426 47 1 0 -2.239305 6.462073 3.599571 48 1 0 -1.335048 7.379708 2.383655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875273 0.000000 3 F 8.751282 5.438046 0.000000 4 O 4.673034 4.263315 4.797180 0.000000 5 N 5.418142 3.906417 5.572641 2.857358 0.000000 6 N 5.920373 5.225251 6.234783 3.163820 1.358847 7 N 7.610523 5.345976 5.518360 4.465225 2.194917 8 N 2.564390 5.271087 7.469748 2.810696 4.392012 9 N 9.367209 12.703240 13.231078 9.050635 10.169520 10 C 7.201822 5.880625 6.154043 4.096265 2.091778 11 C 6.576113 4.035016 5.110071 3.763137 1.352929 12 C 4.050611 3.040617 5.828119 2.431425 1.449336 13 C 4.032547 2.897315 4.892720 1.411724 2.504465 14 C 2.858709 3.015565 5.910521 2.452217 3.861801 15 C 3.761860 3.836581 5.657517 2.961825 5.072119 16 C 1.751761 4.224097 7.201798 2.961969 4.270361 17 C 1.728798 6.311036 9.576717 5.017852 5.893190 18 C 2.556915 6.344790 8.840154 4.120905 5.331233 19 C 8.214557 11.591111 12.333212 8.022494 9.172670 20 C 4.000147 7.633973 9.543671 4.795507 6.041904 21 C 4.722514 8.709009 10.881076 6.105189 7.003777 22 C 6.097541 9.940419 11.683093 6.992338 7.919780 23 C 6.789743 10.230076 11.290191 6.809679 8.001434 24 C 6.314099 9.334359 10.004957 5.661686 7.169473 25 C 4.996901 8.013082 9.064054 4.528623 6.147513 26 C 5.263186 2.386574 3.633269 2.362374 3.015132 27 C 6.442523 3.636656 2.353950 2.648393 3.640404 28 C 7.607797 4.084873 1.353185 4.032306 4.647414 29 C 7.844438 3.625057 2.356036 4.950432 5.126760 30 C 6.912850 2.348953 3.615135 4.803411 4.700684 31 C 5.588813 1.368921 4.069547 3.691122 3.682992 32 H 7.992446 6.955810 6.822144 4.838459 3.132144 33 H 6.758237 3.415090 4.819019 4.207063 2.140454 34 H 4.188053 4.816985 5.742975 0.972730 3.210682 35 H 2.838706 2.290353 6.244156 3.366087 4.134642 36 H 2.461971 7.213170 10.652826 6.077652 6.804277 37 H 4.449108 8.702830 11.391684 6.597542 7.227067 38 H 6.795036 10.791395 12.717731 8.005461 8.748468 39 H 7.136349 9.786390 9.861823 5.853226 7.518850 40 H 4.937606 7.411387 8.078015 3.697592 5.682267 41 H 6.598627 4.525876 2.590142 2.250421 3.749013 42 H 8.878788 4.512159 2.592508 5.990783 6.088603 43 H 7.339533 2.551931 4.514574 5.770312 5.429434 44 H 4.071144 2.349115 6.166059 3.369432 2.080940 45 H 3.475949 3.877628 6.759961 2.719498 2.041762 46 H 4.256011 4.681741 5.555455 2.626955 5.195697 47 H 3.530457 4.405511 6.632880 3.950469 5.977096 48 H 4.650390 3.507667 4.930874 3.342751 5.269718 6 7 8 9 10 6 N 0.000000 7 N 2.264290 0.000000 8 N 4.489842 6.443045 0.000000 9 N 9.194781 11.274911 7.636763 0.000000 10 C 1.321990 1.362987 5.772581 9.971642 0.000000 11 C 2.212815 1.319900 5.670254 11.341711 2.095218 12 C 2.442185 3.609998 3.366822 10.024836 3.482720 13 C 3.351111 4.394779 2.987462 10.026393 4.317235 14 C 4.660327 5.893803 2.482808 10.058294 5.759894 15 C 5.802170 6.918072 3.183853 10.375025 6.818072 16 C 4.744726 6.430441 1.301085 8.897240 6.006313 17 C 6.006865 8.017832 2.308264 7.765110 7.326817 18 C 5.249625 7.362623 1.383046 6.865027 6.554399 19 C 8.263791 10.400348 6.497832 1.155682 9.124183 20 C 5.636427 7.862597 2.466965 5.393400 6.859073 21 C 6.497932 8.757663 3.736631 4.828897 7.681219 22 C 7.229047 9.485002 4.882836 3.505330 8.303322 23 C 7.205724 9.405989 5.100141 2.585325 8.184232 24 C 6.431153 8.571223 4.258654 3.508685 7.408450 25 C 5.602443 7.764602 2.877061 4.832754 6.709962 26 C 4.078839 4.330762 4.453843 11.377359 4.678131 27 C 4.448762 4.391503 5.228947 11.566687 4.782856 28 C 5.519508 4.947384 6.577246 12.886095 5.615571 29 C 6.204873 5.423373 7.246310 13.967201 6.291373 30 C 5.945768 5.368810 6.713645 13.821235 6.210896 31 C 4.948771 4.842031 5.381453 12.591786 5.452263 32 H 2.100471 2.153589 6.404395 9.692401 1.079154 33 H 3.240038 2.146287 6.144841 12.273001 3.153012 34 H 3.262702 4.964048 2.000555 8.174109 4.362800 35 H 5.130050 6.138154 3.321123 10.951041 6.175240 36 H 6.855767 8.896757 3.349016 7.718023 8.162895 37 H 6.826357 9.052396 4.075359 5.630122 8.036443 38 H 8.029724 10.274822 5.839376 3.485009 9.072923 39 H 6.725339 8.742026 4.897234 3.491733 7.582099 40 H 5.240941 7.276805 2.531351 5.644898 6.318600 41 H 4.241520 4.441012 4.987364 10.775104 4.578491 42 H 7.142539 6.135720 8.319380 14.969704 7.104419 43 H 6.731667 6.049246 7.464463 14.722812 6.976001 44 H 3.255839 3.990648 4.053212 10.932686 4.131194 45 H 2.500522 4.196069 2.742160 9.171844 3.743727 46 H 5.707387 6.943783 3.002399 9.648416 6.703778 47 H 6.698446 7.911524 3.483101 10.561229 7.779437 48 H 6.140394 6.912722 4.187103 11.332566 7.011087 11 12 13 14 15 11 C 0.000000 12 C 2.537385 0.000000 13 C 3.351402 1.559732 0.000000 14 C 4.783452 2.557367 1.572145 0.000000 15 C 5.866304 3.935658 2.573111 1.539734 0.000000 16 C 5.445953 2.960979 2.527650 1.507259 2.495178 17 C 7.192884 4.744957 4.819061 3.928720 4.717680 18 C 6.666381 4.357085 4.281192 3.682751 4.378181 19 C 10.382306 8.951864 8.947992 8.933933 9.282057 20 C 7.381498 5.336930 5.294132 4.943600 5.503027 21 C 8.346264 6.356475 6.526585 6.156774 6.803339 22 C 9.230212 7.441668 7.596163 7.354568 7.914344 23 C 9.260478 7.659856 7.647060 7.557103 7.955330 24 C 8.396176 6.835383 6.625584 6.608979 6.880422 25 C 7.418674 5.638357 5.371319 5.247023 5.571341 26 C 3.241889 2.526290 1.528778 2.549184 3.023547 27 C 3.613964 3.584175 2.539318 3.643343 3.704784 28 C 4.260526 4.720263 3.811471 4.790692 4.705637 29 C 4.587786 5.086617 4.359264 5.148568 5.150411 30 C 4.293311 4.403792 3.855935 4.441100 4.682661 31 C 3.627048 3.126312 2.567906 3.138979 3.647835 32 H 3.136277 4.467515 5.252364 6.671933 7.681385 33 H 1.078865 2.874130 3.518543 4.829192 5.845601 34 H 4.327128 2.653834 1.942425 2.532650 3.122991 35 H 4.911348 2.760591 2.170890 1.090819 2.156881 36 H 8.103928 5.693834 5.873641 4.964192 5.720342 37 H 8.567178 6.489489 6.806682 6.322855 7.090072 38 H 10.050969 8.288791 8.549275 8.284010 8.896538 39 H 8.662761 7.307859 6.974537 7.083005 7.211771 40 H 6.892286 5.177033 4.671479 4.624400 4.789734 41 H 3.892476 3.820291 2.733056 3.888889 3.859695 42 H 5.412148 6.130847 5.440828 6.199607 6.117148 43 H 4.955117 5.082022 4.701079 5.110528 5.391510 44 H 2.770431 1.089783 2.191887 2.815347 4.241741 45 H 3.324518 1.088492 2.178645 2.751113 4.191472 46 H 6.041352 4.234248 2.797682 2.172301 1.090427 47 H 6.823625 4.727808 3.523446 2.175553 1.091967 48 H 5.832671 4.257119 2.830160 2.176429 1.091410 16 17 18 19 20 16 C 0.000000 17 C 2.443810 0.000000 18 C 2.236618 1.371033 0.000000 19 C 7.750811 6.623405 5.709368 0.000000 20 C 3.602659 2.539757 1.471754 4.237730 0.000000 21 C 4.732091 3.039981 2.506664 3.721880 1.403513 22 C 5.987959 4.417652 3.779389 2.454646 2.427056 23 C 6.337814 5.218811 4.279745 1.429646 2.808089 24 C 5.548507 4.948169 3.768767 2.455829 2.426568 25 C 4.163887 3.766049 2.490134 3.724145 1.402980 26 C 3.875935 6.255017 5.777011 10.326786 6.786939 27 C 4.898159 7.267052 6.594707 10.580910 7.413984 28 C 6.151315 8.557474 7.946485 11.920228 8.794287 29 C 6.599845 9.008266 8.585677 12.961957 9.584034 30 C 5.884503 8.220314 7.981685 12.765457 9.115760 31 C 4.537663 6.853524 6.622721 11.515808 7.780116 32 H 6.799469 7.931249 7.075190 8.937088 7.171804 33 H 5.707804 7.606018 7.204793 11.284514 8.066880 34 H 2.505644 4.254448 3.237367 7.121403 3.827095 35 H 2.117658 4.266560 4.336231 9.812962 5.706409 36 H 3.501289 1.078134 2.210005 6.616149 2.939414 37 H 4.840434 2.756948 2.731910 4.584765 2.161209 38 H 6.875508 5.082043 4.652142 2.673176 3.408758 39 H 6.187295 5.884390 4.636436 2.675814 3.407908 40 H 3.783253 4.033850 2.689416 4.595628 2.150547 41 H 4.926743 7.182494 6.333481 9.832630 6.966477 42 H 7.664428 10.075730 9.662462 13.980063 10.654606 43 H 6.521554 8.767820 8.671928 13.648907 9.881034 44 H 3.348298 5.057641 4.948560 9.842960 6.072205 45 H 2.552744 3.881043 3.494568 8.085878 4.431810 46 H 2.777202 4.843583 4.222010 8.592556 5.111132 47 H 2.709687 4.546120 4.436381 9.460316 5.615518 48 H 3.445770 5.746172 5.429245 10.255538 6.545999 21 22 23 24 25 21 C 0.000000 22 C 1.386114 0.000000 23 C 2.415030 1.403052 0.000000 24 C 2.787442 2.423971 1.401792 0.000000 25 C 2.413873 2.788983 2.415884 1.387313 0.000000 26 C 8.044318 9.089707 9.064604 7.969430 6.758667 27 C 8.728591 9.640508 9.417389 8.211849 7.126806 28 C 10.110715 11.023998 10.779589 9.554259 8.491710 29 C 10.863701 11.876488 11.758897 10.587904 9.444166 30 C 10.331010 11.443659 11.487912 10.409744 9.177491 31 C 8.972317 10.108173 10.210636 9.181781 7.918610 32 H 7.895432 8.351349 8.137526 7.425644 6.915394 33 H 9.069902 10.036548 10.113431 9.221078 8.163215 34 H 5.142674 6.027119 5.875038 4.761881 3.585549 35 H 6.808740 8.079089 8.412529 7.551984 6.176195 36 H 2.942966 4.263341 5.283525 5.286287 4.287396 37 H 1.083220 2.132197 3.390511 3.870354 3.400701 38 H 2.147268 1.082911 2.155534 3.404292 3.871845 39 H 3.870373 3.404633 2.154553 1.082941 2.147489 40 H 3.394108 3.870878 3.396270 2.142340 1.081901 41 H 8.298416 9.095351 8.740387 7.483924 6.500950 42 H 11.940448 12.942159 12.796624 11.606011 10.483777 43 H 11.049403 12.214435 12.342600 11.310627 10.045442 44 H 7.010464 8.176226 8.520663 7.766556 6.530474 45 H 5.353340 6.456686 6.776230 6.071996 4.885207 46 H 6.476664 7.458716 7.329156 6.158378 4.929828 47 H 6.831779 7.981163 8.119713 7.132825 5.821259 48 H 7.859444 8.957754 8.951353 7.827283 6.546857 26 27 28 29 30 26 C 0.000000 27 C 1.397016 0.000000 28 C 2.407855 1.384929 0.000000 29 C 2.830842 2.431758 1.385484 0.000000 30 C 2.447404 2.789193 2.381159 1.392351 0.000000 31 C 1.394943 2.377978 2.716383 2.393634 1.384060 32 H 5.660465 5.635362 6.440634 7.200153 7.219878 33 H 3.019671 3.470223 3.851804 3.875653 3.464390 34 H 3.210369 3.615264 4.999262 5.890982 5.654206 35 H 2.764446 4.048379 5.004469 5.065374 4.108874 36 H 7.303767 8.338566 9.623619 10.042607 9.208906 37 H 8.332699 9.156586 10.523530 11.162499 10.506254 38 H 10.057295 10.652305 12.036597 12.859209 12.381025 39 H 8.203516 8.263602 9.554926 10.680739 10.642769 40 H 5.959001 6.213768 7.556843 8.557595 8.381355 41 H 2.148696 1.080094 2.143751 3.403110 3.869104 42 H 3.912556 3.404207 2.144901 1.082009 2.166730 43 H 3.411293 3.870949 3.378726 2.165933 1.082389 44 H 2.760532 4.003010 4.940008 5.004927 4.075544 45 H 3.467385 4.480968 5.703266 6.138098 5.444084 46 H 3.358888 3.711901 4.803098 5.509767 5.278565 47 H 4.026526 4.763095 5.683966 6.009163 5.443496 48 H 2.683662 3.218952 3.970880 4.293759 3.902099 31 32 33 34 35 31 C 0.000000 32 H 6.497026 0.000000 33 H 3.003990 4.164978 0.000000 34 H 4.454878 5.006138 4.879728 0.000000 35 H 2.835522 7.157796 4.762122 3.530702 0.000000 36 H 7.844971 8.715157 8.527967 5.290374 5.209817 37 H 9.126790 8.310745 9.234682 5.668915 6.821786 38 H 11.031455 9.073051 10.867157 7.044003 8.946298 39 H 9.489115 7.519019 9.504516 5.043492 8.089017 40 H 7.179390 6.595968 7.587635 2.815609 5.636520 41 H 3.365875 5.293219 4.027331 3.171228 4.533524 42 H 3.387850 7.968071 4.640312 6.940892 6.073276 43 H 2.133336 8.001863 4.007246 6.574514 4.576925 44 H 2.837526 5.160934 2.758935 3.639436 2.574855 45 H 4.123958 4.587506 3.826681 2.534901 3.063593 46 H 4.285139 7.463895 6.170310 2.692611 3.062030 47 H 4.450774 8.639846 6.774572 3.945524 2.512728 48 H 3.100830 7.917349 5.646056 3.773212 2.479429 36 37 38 39 40 36 H 0.000000 37 H 2.334634 0.000000 38 H 4.727293 2.456943 0.000000 39 H 6.296921 4.953229 4.297765 0.000000 40 H 4.755681 4.296285 4.953741 2.471709 0.000000 41 H 8.255829 8.837340 10.128915 7.433824 5.544702 42 H 11.106268 12.244431 13.929432 11.658521 9.577330 43 H 9.706150 11.140840 13.120034 11.596444 9.290961 44 H 5.936963 6.998379 8.967946 8.300199 6.116381 45 H 4.779849 5.442521 7.264991 6.654233 4.594905 46 H 5.857895 6.920562 8.487091 6.373211 4.039483 47 H 5.444025 7.034503 8.918670 7.534923 5.145529 48 H 6.747060 8.147152 9.949733 8.083256 5.702423 41 42 43 44 45 41 H 0.000000 42 H 4.283420 0.000000 43 H 4.950967 2.529419 0.000000 44 H 4.481898 6.002942 4.551267 0.000000 45 H 4.549700 7.193402 6.095663 1.770642 0.000000 46 H 3.558370 6.467939 6.108155 4.775283 4.403251 47 H 4.938791 6.928021 6.019271 4.919396 4.844101 48 H 3.576364 5.194494 4.599228 4.442132 4.750453 46 47 48 46 H 0.000000 47 H 1.774399 0.000000 48 H 1.771022 1.771493 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): 0.2311994 0.0719849 0.0651452 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 3114.9585862841 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9002069628 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= 0.010521 0.001221 -0.001214 Rot= 1.000000 -0.000037 0.000136 -0.000213 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. SCF Done: E(RB3LYP) = -1795.86097998 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0034 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 -0.000002421 -0.000256416 0.000013698 2 9 0.000056176 -0.000126974 0.000111688 3 9 0.000014428 -0.000008646 0.000001784 4 8 0.000015629 -0.000297981 0.000183543 5 7 -0.000145778 0.000214705 -0.000036361 6 7 -0.000052683 0.000137672 0.000136204 7 7 -0.000152027 -0.000070050 0.000043632 8 7 0.000189696 -0.000268366 -0.000176236 9 7 0.000024839 -0.000017685 0.000025403 10 6 -0.000072446 -0.000151525 -0.000100074 11 6 0.000173536 -0.000137237 -0.000181940 12 6 0.000144765 -0.000169419 -0.000015420 13 6 0.000010060 0.000100140 -0.000109740 14 6 -0.000057888 0.000083889 0.000098720 15 6 0.000120674 0.000041048 0.000006664 16 6 -0.000097469 0.000103602 0.000185907 17 6 0.000010588 0.000230037 0.000031368 18 6 -0.000088138 0.000023870 -0.000194164 19 6 0.000009671 0.000006163 0.000004183 20 6 0.000040748 -0.000041642 0.000013367 21 6 0.000036723 -0.000027686 -0.000013213 22 6 -0.000010718 0.000007507 -0.000018922 23 6 -0.000003300 -0.000010457 0.000012010 24 6 -0.000039601 0.000020487 -0.000006382 25 6 0.000030762 0.000002905 0.000044428 26 6 0.000003473 0.000103775 0.000170933 27 6 0.000064275 0.000011527 -0.000074051 28 6 0.000020946 -0.000016482 -0.000067791 29 6 -0.000028213 -0.000027587 -0.000001653 30 6 0.000049878 -0.000031388 -0.000035066 31 6 0.000002525 0.000179574 0.000090345 32 1 -0.000007080 -0.000000963 0.000008057 33 1 -0.000081867 0.000099000 0.000008072 34 1 0.000081401 0.000111010 -0.000027078 35 1 -0.000151991 0.000050191 -0.000055697 36 1 -0.000031410 0.000041881 -0.000031376 37 1 -0.000004906 -0.000010228 0.000009534 38 1 0.000001708 -0.000003216 -0.000003316 39 1 0.000000913 0.000000235 0.000005808 40 1 -0.000015927 0.000002798 0.000016177 41 1 0.000028239 -0.000033231 0.000019046 42 1 -0.000003450 0.000014763 -0.000017917 43 1 -0.000009931 0.000008653 -0.000010984 44 1 0.000016249 0.000089816 -0.000045051 45 1 -0.000020928 0.000047919 0.000034483 46 1 -0.000056934 -0.000057440 -0.000048246 47 1 -0.000004356 0.000043254 0.000002929 48 1 -0.000008441 -0.000011800 -0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297981 RMS 0.000087217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322791 RMS 0.000078249 Search for a local minimum. Step number 5 out of a maximum of 288 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= -5.77D-05 DEPred=-6.40D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 7.1771D-01 1.8253D-01 Trust test= 9.01D-01 RLast= 6.08D-02 DXMaxT set to 4.27D-01 ITU= 1 0 1 0 0 Eigenvalues --- 0.00229 0.00249 0.00332 0.00591 0.00895 Eigenvalues --- 0.00930 0.01086 0.01216 0.01281 0.01551 Eigenvalues --- 0.01587 0.01691 0.01691 0.01747 0.01764 Eigenvalues --- 0.02014 0.02049 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02150 0.02158 0.02159 0.02188 Eigenvalues --- 0.02195 0.02198 0.02228 0.02235 0.02252 Eigenvalues --- 0.02268 0.02284 0.02310 0.02392 0.02411 Eigenvalues --- 0.02502 0.02697 0.02874 0.04098 0.04584 Eigenvalues --- 0.04716 0.05214 0.05524 0.05552 0.05577 Eigenvalues --- 0.05813 0.06987 0.07967 0.09558 0.12875 Eigenvalues --- 0.15516 0.15978 0.15996 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16109 0.16877 Eigenvalues --- 0.17425 0.18545 0.21189 0.21999 0.22397 Eigenvalues --- 0.22959 0.23011 0.23334 0.23537 0.23683 Eigenvalues --- 0.23966 0.24160 0.24228 0.24707 0.24943 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25093 Eigenvalues --- 0.25215 0.25392 0.27194 0.28349 0.29510 Eigenvalues --- 0.29842 0.30925 0.32128 0.33776 0.34558 Eigenvalues --- 0.34683 0.34748 0.34822 0.35109 0.35243 Eigenvalues --- 0.35597 0.35624 0.35643 0.35649 0.35678 Eigenvalues --- 0.35724 0.35784 0.35994 0.36093 0.36179 Eigenvalues --- 0.36242 0.39741 0.40976 0.41472 0.42155 Eigenvalues --- 0.42664 0.43547 0.44220 0.45148 0.45183 Eigenvalues --- 0.46307 0.46429 0.46536 0.46792 0.47281 Eigenvalues --- 0.47895 0.47911 0.48236 0.49018 0.50607 Eigenvalues --- 0.51186 0.52886 0.53138 0.54279 0.57922 Eigenvalues --- 0.61471 0.64130 1.30568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.07039682D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.07064 0.35431 0.26336 0.17528 0.13641 Iteration 1 RMS(Cart)= 0.02240938 RMS(Int)= 0.00005833 Iteration 2 RMS(Cart)= 0.00014062 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31035 -0.00006 0.00072 -0.00096 -0.00024 3.31011 R2 3.26695 -0.00013 -0.00055 0.00034 -0.00021 3.26674 R3 2.58688 -0.00002 0.00000 -0.00002 -0.00002 2.58686 R4 2.55715 0.00001 0.00020 -0.00025 -0.00005 2.55710 R5 2.66777 0.00021 -0.00046 0.00104 0.00058 2.66836 R6 1.83819 -0.00008 -0.00001 -0.00009 -0.00010 1.83809 R7 2.56785 -0.00006 0.00038 -0.00057 -0.00019 2.56766 R8 2.55666 -0.00001 -0.00034 0.00053 0.00017 2.55684 R9 2.73885 -0.00023 -0.00026 0.00031 0.00006 2.73891 R10 2.49820 -0.00012 -0.00022 0.00013 -0.00008 2.49812 R11 2.57567 0.00000 -0.00020 0.00016 -0.00004 2.57564 R12 2.49425 -0.00016 -0.00012 -0.00003 -0.00014 2.49410 R13 2.45869 0.00009 -0.00025 0.00042 0.00018 2.45887 R14 2.61358 -0.00001 0.00004 -0.00001 0.00003 2.61361 R15 2.18392 0.00004 0.00002 -0.00000 0.00002 2.18394 R16 2.03931 -0.00000 0.00005 -0.00008 -0.00003 2.03928 R17 2.03876 0.00007 0.00017 -0.00014 0.00004 2.03880 R18 2.94747 -0.00005 -0.00129 0.00213 0.00084 2.94831 R19 2.05939 0.00005 0.00012 -0.00007 0.00005 2.05944 R20 2.05695 0.00002 0.00012 -0.00004 0.00007 2.05703 R21 2.97092 0.00010 0.00025 0.00008 0.00032 2.97125 R22 2.88897 -0.00014 -0.00033 0.00080 0.00047 2.88944 R23 2.90968 0.00001 -0.00012 0.00050 0.00038 2.91006 R24 2.84831 -0.00002 0.00060 -0.00070 -0.00010 2.84821 R25 2.06135 0.00016 0.00039 -0.00016 0.00023 2.06158 R26 2.06061 -0.00002 0.00011 -0.00017 -0.00007 2.06054 R27 2.06352 -0.00002 0.00017 -0.00027 -0.00010 2.06342 R28 2.06247 0.00000 -0.00001 -0.00002 -0.00003 2.06244 R29 2.59088 0.00007 -0.00015 0.00029 0.00014 2.59102 R30 2.03738 -0.00002 -0.00003 0.00001 -0.00003 2.03735 R31 2.78121 0.00013 0.00023 0.00007 0.00029 2.78151 R32 2.70164 0.00005 0.00003 0.00007 0.00010 2.70174 R33 2.65225 0.00001 0.00001 0.00001 0.00002 2.65227 R34 2.65125 -0.00002 -0.00018 0.00021 0.00004 2.65128 R35 2.61938 -0.00000 -0.00006 0.00009 0.00003 2.61941 R36 2.04699 0.00000 0.00003 -0.00003 -0.00000 2.04699 R37 2.65138 -0.00002 0.00005 -0.00010 -0.00005 2.65133 R38 2.04641 -0.00000 0.00001 -0.00003 -0.00001 2.04639 R39 2.64900 -0.00000 0.00001 -0.00002 -0.00001 2.64899 R40 2.62164 -0.00000 -0.00003 0.00006 0.00003 2.62167 R41 2.04646 -0.00000 0.00002 -0.00003 -0.00001 2.04645 R42 2.04450 -0.00002 0.00006 -0.00012 -0.00006 2.04443 R43 2.63998 0.00013 0.00031 -0.00010 0.00021 2.64019 R44 2.63606 -0.00014 -0.00007 -0.00002 -0.00009 2.63597 R45 2.61714 0.00006 -0.00012 0.00027 0.00015 2.61729 R46 2.04108 0.00005 0.00017 -0.00016 0.00001 2.04109 R47 2.61819 0.00005 0.00005 -0.00003 0.00001 2.61820 R48 2.63116 0.00004 0.00002 -0.00002 0.00000 2.63116 R49 2.04470 0.00002 0.00003 0.00001 0.00005 2.04475 R50 2.61549 0.00005 -0.00002 0.00013 0.00011 2.61560 R51 2.04542 0.00002 0.00004 -0.00001 0.00004 2.04545 A1 1.55673 -0.00004 -0.00002 -0.00010 -0.00011 1.55662 A2 1.87927 0.00005 0.00031 0.00029 0.00060 1.87987 A3 1.90892 0.00011 0.00006 -0.00003 0.00006 1.90898 A4 2.10847 -0.00004 -0.00028 -0.00003 -0.00024 2.10823 A5 2.26445 -0.00008 0.00066 -0.00078 -0.00005 2.26439 A6 1.79004 -0.00010 -0.00010 0.00000 -0.00011 1.78993 A7 1.79219 0.00004 0.00023 -0.00031 -0.00008 1.79211 A8 1.96939 -0.00017 0.00001 -0.00047 -0.00046 1.96893 A9 2.00671 0.00004 -0.00005 0.00021 0.00016 2.00687 A10 2.12425 -0.00003 -0.00010 0.00003 -0.00007 2.12418 A11 2.15222 -0.00001 0.00014 -0.00023 -0.00009 2.15212 A12 1.92690 -0.00010 -0.00013 0.00010 -0.00004 1.92686 A13 2.14563 0.00005 0.00074 -0.00074 0.00001 2.14564 A14 2.21065 0.00005 -0.00064 0.00067 0.00004 2.21069 A15 1.96561 -0.00017 -0.00024 0.00115 0.00093 1.96654 A16 1.90699 -0.00006 -0.00123 0.00032 -0.00089 1.90610 A17 1.85457 0.00010 0.00073 -0.00053 0.00021 1.85478 A18 1.92653 0.00000 -0.00096 0.00065 -0.00029 1.92623 A19 1.90972 0.00016 0.00167 -0.00148 0.00019 1.90991 A20 1.89811 -0.00002 0.00006 -0.00022 -0.00015 1.89795 A21 1.91501 0.00014 0.00140 -0.00089 0.00051 1.91552 A22 1.92720 -0.00011 0.00159 -0.00250 -0.00091 1.92629 A23 1.86476 0.00009 -0.00155 0.00306 0.00151 1.86627 A24 1.91084 0.00010 -0.00104 0.00080 -0.00023 1.91061 A25 1.91565 -0.00030 -0.00036 -0.00032 -0.00067 1.91498 A26 1.92995 0.00007 -0.00005 -0.00013 -0.00017 1.92978 A27 1.94695 0.00003 0.00069 -0.00056 0.00014 1.94709 A28 1.92540 0.00001 0.00175 -0.00253 -0.00078 1.92461 A29 1.88231 -0.00000 0.00003 0.00007 0.00010 1.88240 A30 1.91890 -0.00010 -0.00137 0.00132 -0.00003 1.91887 A31 1.90173 -0.00004 -0.00109 0.00101 -0.00008 1.90164 A32 1.88707 0.00010 -0.00007 0.00075 0.00069 1.88776 A33 1.92322 0.00014 0.00098 -0.00040 0.00058 1.92380 A34 1.92612 -0.00008 -0.00059 0.00033 -0.00027 1.92585 A35 1.92791 0.00001 0.00056 -0.00051 0.00006 1.92796 A36 1.89875 -0.00003 -0.00062 0.00053 -0.00009 1.89866 A37 1.89415 -0.00004 0.00019 -0.00026 -0.00007 1.89408 A38 1.89293 0.00000 -0.00055 0.00034 -0.00021 1.89272 A39 1.98022 0.00013 -0.00020 0.00057 0.00039 1.98061 A40 2.13677 0.00010 -0.00162 0.00214 0.00055 2.13732 A41 2.16619 -0.00023 0.00177 -0.00273 -0.00094 2.16525 A42 1.93066 0.00004 0.00014 -0.00010 0.00005 1.93071 A43 2.10880 -0.00007 -0.00077 0.00063 -0.00014 2.10866 A44 2.24347 0.00004 0.00058 -0.00052 0.00006 2.24353 A45 1.98766 0.00004 0.00007 0.00006 0.00014 1.98780 A46 2.08634 0.00003 0.00042 -0.00042 0.00001 2.08635 A47 2.20910 -0.00007 -0.00050 0.00036 -0.00014 2.20896 A48 2.11742 -0.00000 -0.00007 0.00007 0.00000 2.11743 A49 2.09482 0.00006 0.00011 0.00009 0.00020 2.09502 A50 2.07094 -0.00006 -0.00004 -0.00016 -0.00020 2.07074 A51 2.11050 0.00004 0.00000 0.00014 0.00014 2.11064 A52 2.09717 -0.00001 0.00005 -0.00010 -0.00005 2.09712 A53 2.07532 -0.00003 -0.00005 -0.00003 -0.00008 2.07524 A54 2.09372 0.00001 0.00009 -0.00006 0.00003 2.09375 A55 2.10045 -0.00000 -0.00012 0.00016 0.00004 2.10049 A56 2.08897 -0.00001 0.00003 -0.00010 -0.00007 2.08890 A57 2.09640 0.00002 0.00011 -0.00006 0.00005 2.09646 A58 2.09962 0.00002 0.00007 -0.00000 0.00007 2.09969 A59 2.08715 -0.00004 -0.00018 0.00006 -0.00012 2.08703 A60 2.09502 0.00003 0.00008 -0.00000 0.00008 2.09510 A61 2.08918 -0.00002 0.00001 -0.00010 -0.00010 2.08908 A62 2.09899 -0.00001 -0.00009 0.00011 0.00002 2.09900 A63 2.10895 0.00002 0.00004 0.00003 0.00008 2.10903 A64 2.08231 -0.00003 0.00002 -0.00014 -0.00012 2.08219 A65 2.09191 0.00000 -0.00006 0.00011 0.00004 2.09196 A66 2.10078 0.00025 -0.00046 0.00133 0.00088 2.10167 A67 2.14345 -0.00030 0.00046 -0.00122 -0.00075 2.14270 A68 2.03853 0.00005 0.00003 -0.00016 -0.00012 2.03841 A69 2.09240 -0.00004 0.00003 0.00000 0.00003 2.09243 A70 2.09047 0.00001 -0.00053 0.00066 0.00013 2.09060 A71 2.10027 0.00002 0.00051 -0.00067 -0.00015 2.10011 A72 2.06928 0.00000 -0.00009 0.00012 0.00003 2.06930 A73 2.07157 0.00003 0.00019 -0.00021 -0.00002 2.07155 A74 2.14233 -0.00003 -0.00010 0.00009 -0.00001 2.14233 A75 2.05961 0.00002 0.00006 -0.00009 -0.00002 2.05959 A76 2.09871 0.00000 0.00047 -0.00053 -0.00006 2.09865 A77 2.12487 -0.00002 -0.00054 0.00062 0.00008 2.12495 A78 2.07892 0.00000 0.00008 -0.00007 0.00001 2.07893 A79 2.12298 -0.00001 -0.00036 0.00037 0.00001 2.12299 A80 2.08128 0.00000 0.00029 -0.00031 -0.00002 2.08126 A81 2.08425 -0.00022 -0.00018 -0.00031 -0.00049 2.08377 A82 2.04431 0.00022 0.00028 0.00011 0.00039 2.04471 A83 2.15457 -0.00000 -0.00010 0.00021 0.00011 2.15468 A84 3.13979 -0.00000 -0.00001 -0.00004 -0.00005 3.13974 A85 3.14453 0.00000 0.00008 -0.00000 0.00007 3.14460 D1 -0.00487 0.00014 0.00516 -0.00457 0.00060 -0.00427 D2 3.13928 0.00008 -0.00082 0.00182 0.00099 3.14027 D3 0.01147 -0.00013 -0.00423 0.00319 -0.00105 0.01042 D4 -3.10778 -0.00005 -0.00250 0.00261 0.00011 -3.10766 D5 1.21033 0.00006 0.00542 -0.00856 -0.00314 1.20719 D6 -0.89744 -0.00009 0.00479 -0.00738 -0.00259 -0.90004 D7 -2.99712 -0.00016 0.00487 -0.00766 -0.00279 -2.99991 D8 0.00483 -0.00005 -0.00432 0.00596 0.00164 0.00647 D9 3.09571 -0.00009 0.00718 -0.00975 -0.00254 3.09317 D10 -0.00593 0.00002 0.00388 -0.00578 -0.00189 -0.00782 D11 3.13224 0.00006 0.00101 0.00032 0.00132 3.13357 D12 -3.09087 0.00006 -0.00898 0.01174 0.00278 -3.08809 D13 0.04730 0.00010 -0.01185 0.01784 0.00600 0.05330 D14 -1.64791 -0.00014 -0.00500 0.00386 -0.00115 -1.64906 D15 2.48774 0.00001 -0.00276 0.00199 -0.00076 2.48697 D16 0.44269 0.00002 -0.00262 0.00237 -0.00025 0.44245 D17 1.43145 -0.00018 0.00913 -0.01539 -0.00627 1.42518 D18 -0.71609 -0.00003 0.01137 -0.01726 -0.00589 -0.72198 D19 -2.76113 -0.00002 0.01151 -0.01688 -0.00537 -2.76650 D20 -0.00235 0.00006 0.00352 -0.00445 -0.00092 -0.00328 D21 3.13367 0.00000 0.00198 -0.00294 -0.00096 3.13271 D22 -0.00106 -0.00005 -0.00131 0.00115 -0.00016 -0.00122 D23 -3.13698 0.00001 0.00026 -0.00039 -0.00013 -3.13711 D24 0.00415 0.00002 -0.00160 0.00282 0.00122 0.00537 D25 -3.13387 -0.00002 0.00141 -0.00355 -0.00214 -3.13600 D26 -0.00316 -0.00011 -0.00463 0.00465 0.00002 -0.00315 D27 3.13582 -0.00004 0.00150 -0.00186 -0.00037 3.13545 D28 0.01245 0.00000 0.00127 -0.00213 -0.00086 0.01159 D29 3.14118 0.00002 0.00099 -0.00137 -0.00037 3.14081 D30 0.93269 0.00014 0.00537 -0.00188 0.00349 0.93618 D31 3.05033 0.00016 0.00756 -0.00502 0.00254 3.05287 D32 -1.11141 0.00012 0.00662 -0.00487 0.00175 -1.10966 D33 3.06927 -0.00005 0.00296 -0.00017 0.00279 3.07205 D34 -1.09628 -0.00003 0.00515 -0.00331 0.00184 -1.09444 D35 1.02516 -0.00007 0.00422 -0.00317 0.00105 1.02621 D36 -1.12571 0.00002 0.00350 -0.00096 0.00254 -1.12317 D37 0.99193 0.00004 0.00569 -0.00411 0.00159 0.99351 D38 3.11337 -0.00000 0.00476 -0.00396 0.00080 3.11417 D39 -1.03104 -0.00006 -0.00951 -0.00762 -0.01713 -1.04817 D40 1.10702 -0.00015 -0.00951 -0.00810 -0.01762 1.08940 D41 -3.11873 -0.00002 -0.00860 -0.00857 -0.01717 -3.13591 D42 -3.14130 -0.00023 -0.01160 -0.00545 -0.01704 3.12485 D43 -1.00324 -0.00032 -0.01159 -0.00593 -0.01752 -1.02076 D44 1.05419 -0.00020 -0.01068 -0.00639 -0.01708 1.03712 D45 1.02908 0.00003 -0.01046 -0.00549 -0.01594 1.01314 D46 -3.11605 -0.00006 -0.01046 -0.00597 -0.01643 -3.13247 D47 -1.05862 0.00007 -0.00954 -0.00644 -0.01598 -1.07459 D48 -0.03268 0.00001 0.00262 -0.00045 0.00216 -0.03052 D49 3.14114 0.00000 0.00008 0.00136 0.00144 -3.14061 D50 2.04264 0.00008 0.00321 0.00007 0.00328 2.04591 D51 -1.06673 0.00007 0.00067 0.00188 0.00255 -1.06418 D52 -2.13060 0.00005 0.00166 0.00078 0.00244 -2.12816 D53 1.04322 0.00004 -0.00088 0.00259 0.00171 1.04493 D54 1.01593 0.00001 -0.00013 0.00198 0.00185 1.01778 D55 3.11327 0.00002 -0.00066 0.00259 0.00193 3.11519 D56 -1.07682 -0.00003 -0.00137 0.00289 0.00152 -1.07530 D57 -1.12585 0.00004 -0.00189 0.00466 0.00277 -1.12308 D58 0.97148 0.00005 -0.00242 0.00527 0.00285 0.97433 D59 3.06458 0.00000 -0.00313 0.00557 0.00245 3.06703 D60 3.09211 0.00000 -0.00037 0.00237 0.00200 3.09410 D61 -1.09374 0.00001 -0.00090 0.00298 0.00208 -1.09167 D62 0.99935 -0.00004 -0.00161 0.00328 0.00167 1.00103 D63 2.31286 0.00002 0.00667 -0.01018 -0.00351 2.30935 D64 -0.82589 -0.00005 0.00001 -0.00311 -0.00309 -0.82898 D65 -1.81588 0.00001 0.00781 -0.01170 -0.00389 -1.81977 D66 1.32855 -0.00006 0.00116 -0.00463 -0.00347 1.32508 D67 0.25837 -0.00004 0.00569 -0.00928 -0.00360 0.25477 D68 -2.88038 -0.00011 -0.00097 -0.00221 -0.00318 -2.88356 D69 -0.01583 0.00010 0.00266 -0.00137 0.00129 -0.01454 D70 3.13970 0.00009 0.00295 -0.00219 0.00076 3.14046 D71 3.10122 0.00000 0.00073 -0.00072 0.00002 3.10124 D72 -0.02643 -0.00001 0.00102 -0.00154 -0.00052 -0.02694 D73 2.85075 0.00001 -0.00307 0.00484 0.00177 2.85252 D74 -0.29091 0.00001 -0.00317 0.00463 0.00146 -0.28945 D75 -0.30549 0.00003 -0.00337 0.00570 0.00233 -0.30316 D76 2.83603 0.00003 -0.00347 0.00549 0.00202 2.83805 D77 3.12797 -0.00000 -0.00052 0.00052 -0.00001 3.12797 D78 -0.03518 0.00000 -0.00056 0.00072 0.00016 -0.03502 D79 -0.01355 0.00000 -0.00043 0.00072 0.00030 -0.01325 D80 3.10649 0.00001 -0.00046 0.00092 0.00046 3.10695 D81 -3.13003 0.00000 0.00049 -0.00044 0.00005 -3.12998 D82 0.00617 -0.00000 0.00054 -0.00064 -0.00010 0.00607 D83 0.01149 -0.00000 0.00039 -0.00065 -0.00025 0.01124 D84 -3.13549 -0.00000 0.00044 -0.00085 -0.00040 -3.13589 D85 0.00614 0.00000 0.00017 -0.00029 -0.00012 0.00602 D86 3.13695 0.00000 0.00002 -0.00002 -0.00000 3.13695 D87 -3.11416 -0.00000 0.00020 -0.00048 -0.00028 -3.11444 D88 0.01665 -0.00000 0.00005 -0.00021 -0.00016 0.01649 D89 -3.14119 -0.00000 -0.00010 0.00008 -0.00002 -3.14121 D90 0.00353 -0.00000 0.00013 -0.00023 -0.00010 0.00343 D91 0.01111 -0.00000 0.00005 -0.00019 -0.00013 0.01097 D92 -3.12736 -0.00000 0.00028 -0.00050 -0.00022 -3.12758 D93 3.13918 0.00000 0.00007 -0.00001 0.00006 3.13924 D94 -0.00168 0.00000 0.00010 -0.00005 0.00005 -0.00163 D95 -0.00555 0.00000 -0.00017 0.00031 0.00014 -0.00540 D96 3.13678 0.00000 -0.00013 0.00027 0.00014 3.13692 D97 -0.00207 0.00000 -0.00010 0.00014 0.00004 -0.00204 D98 -3.13824 0.00000 -0.00015 0.00034 0.00018 -3.13806 D99 3.13878 0.00000 -0.00014 0.00018 0.00004 3.13882 D100 0.00261 0.00000 -0.00019 0.00038 0.00019 0.00280 D101 -3.11310 -0.00003 -0.00299 0.00212 -0.00087 -3.11397 D102 0.01793 -0.00000 -0.00176 0.00129 -0.00048 0.01745 D103 -0.00185 -0.00003 -0.00060 0.00040 -0.00020 -0.00205 D104 3.12918 -0.00000 0.00063 -0.00044 0.00019 3.12938 D105 -0.01989 -0.00001 0.00202 -0.00285 -0.00084 -0.02073 D106 3.11083 0.00004 0.00351 -0.00274 0.00076 3.11159 D107 -3.13034 -0.00002 -0.00042 -0.00113 -0.00155 -3.13189 D108 0.00038 0.00003 0.00107 -0.00102 0.00004 0.00043 D109 -3.14129 0.00002 0.00002 0.00036 0.00039 -3.14090 D110 0.00263 0.00002 -0.00025 0.00051 0.00026 0.00289 D111 0.01093 -0.00001 -0.00121 0.00120 -0.00001 0.01092 D112 -3.12834 -0.00001 -0.00148 0.00134 -0.00014 -3.12847 D113 -3.14104 0.00000 0.00040 -0.00067 -0.00027 -3.14132 D114 -0.00143 -0.00000 0.00024 -0.00040 -0.00016 -0.00158 D115 -0.00178 0.00001 0.00067 -0.00081 -0.00015 -0.00193 D116 3.13783 0.00000 0.00051 -0.00054 -0.00003 3.13781 D117 0.00025 -0.00001 -0.00022 0.00020 -0.00002 0.00024 D118 3.14064 0.00000 -0.00020 0.00070 0.00050 3.14115 D119 -3.13933 -0.00000 -0.00006 -0.00008 -0.00014 -3.13947 D120 0.00106 0.00001 -0.00004 0.00043 0.00038 0.00144 D121 3.13137 0.00004 0.00079 0.00083 0.00162 3.13299 D122 0.00041 -0.00001 -0.00066 0.00073 0.00007 0.00048 D123 -0.00905 0.00003 0.00078 0.00034 0.00112 -0.00794 D124 -3.14001 -0.00002 -0.00068 0.00024 -0.00044 -3.14045 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083048 0.001800 NO RMS Displacement 0.022412 0.001200 NO Predicted change in Energy=-1.726342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971800 8.012855 6.707003 2 9 0 -2.031135 10.788321 2.787476 3 9 0 2.418820 9.446406 -0.035564 4 8 0 1.091243 8.418372 4.462455 5 7 0 1.091282 11.210866 5.086011 6 7 0 2.079058 11.008443 5.996789 7 7 0 2.695747 12.587210 4.495294 8 7 0 -0.504448 7.347450 6.490325 9 7 0 3.752130 4.177016 11.981975 10 6 0 3.013098 11.856007 5.600875 11 6 0 1.485478 12.152625 4.198110 12 6 0 -0.123194 10.420603 5.120606 13 6 0 -0.061527 9.181376 4.174736 14 6 0 -1.356354 8.310382 4.367013 15 6 0 -1.356446 7.083516 3.436309 16 6 0 -1.479033 7.866888 5.802259 17 6 0 -2.181309 7.314323 8.076505 18 6 0 -0.871475 7.031793 7.785899 19 6 0 2.977010 4.663417 11.276122 20 6 0 0.119159 6.433583 8.695463 21 6 0 -0.084517 6.412370 10.083966 22 6 0 0.846272 5.832598 10.931821 23 6 0 2.014970 5.262708 10.404706 24 6 0 2.233802 5.288429 9.020344 25 6 0 1.295309 5.868889 8.179521 26 6 0 0.062790 9.645856 2.723278 27 6 0 1.195129 9.322280 1.971568 28 6 0 1.311232 9.776394 0.668282 29 6 0 0.342413 10.555780 0.057106 30 6 0 -0.791202 10.887122 0.794516 31 6 0 -0.905258 10.430205 2.096052 32 1 0 3.949900 11.954207 6.127470 33 1 0 0.868679 12.477080 3.374534 34 1 0 0.965189 8.009841 5.336131 35 1 0 -2.218285 8.935503 4.129423 36 1 0 -2.720060 7.134330 8.992851 37 1 0 -0.968503 6.869854 10.511332 38 1 0 0.681623 5.825298 12.002109 39 1 0 3.137272 4.852980 8.611840 40 1 0 1.465620 5.884211 7.111253 41 1 0 1.980291 8.726649 2.413563 42 1 0 0.476477 10.891503 -0.962754 43 1 0 -1.584115 11.493097 0.375364 44 1 0 -0.970896 11.054272 4.860706 45 1 0 -0.239650 10.085266 6.149629 46 1 0 -0.475985 6.468173 3.623644 47 1 0 -2.250121 6.479204 3.604928 48 1 0 -1.344041 7.397457 2.391116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893950 0.000000 3 F 8.750774 5.438050 0.000000 4 O 4.659480 4.262799 4.801196 0.000000 5 N 5.418812 3.900166 5.577293 2.861267 0.000000 6 N 5.915160 5.219371 6.240567 3.168348 1.358747 7 N 7.611666 5.338170 5.519964 4.467071 2.194898 8 N 2.564671 5.280289 7.452404 2.793807 4.409585 9 N 9.367509 12.715908 13.189595 9.033969 10.203406 10 C 7.198078 5.873624 6.158635 4.099617 2.091570 11 C 6.580240 4.027131 5.110650 3.764299 1.353021 12 C 4.053203 3.036272 5.830693 2.432478 1.449367 13 C 4.030819 2.895879 4.893770 1.412033 2.505638 14 C 2.858975 3.015037 5.909752 2.451836 3.862731 15 C 3.764369 3.821226 5.647104 2.970858 5.074240 16 C 1.751634 4.234206 7.195019 2.950513 4.278051 17 C 1.728687 6.329695 9.566222 4.998987 5.902199 18 C 2.556925 6.359288 8.822226 4.101237 5.348501 19 C 8.214860 11.604011 12.294014 8.005114 9.205571 20 C 4.000262 7.647994 9.518213 4.775217 6.065939 21 C 4.722482 8.727945 10.857115 6.083407 7.027633 22 C 6.097563 9.958364 11.654014 6.971294 7.947283 23 C 6.790007 10.243318 11.254584 6.791306 8.032578 24 C 6.314454 9.342759 9.966567 5.645913 7.201361 25 C 4.997311 8.021233 9.030422 4.511994 6.176419 26 C 5.267398 2.386183 3.633437 2.364143 3.014890 27 C 6.442222 3.636449 2.354019 2.651859 3.643802 28 C 7.610557 4.084899 1.353160 4.035885 4.649991 29 C 7.853127 3.625290 2.356005 4.953419 5.126385 30 C 6.926321 2.349274 3.615098 4.805424 4.697391 31 C 5.601343 1.368910 4.069537 3.692337 3.679056 32 H 7.986240 6.948930 6.827610 4.842140 3.131914 33 H 6.766383 3.406680 4.818369 4.207876 2.140561 34 H 4.168834 4.815968 5.747335 0.972675 3.213257 35 H 2.839539 2.295383 6.253869 3.366202 4.128629 36 H 2.461764 7.234151 10.642652 6.057993 6.812333 37 H 4.448884 8.725911 11.373196 6.574905 7.247153 38 H 6.794929 10.812036 12.689990 7.983621 8.775226 39 H 7.136803 9.791011 9.818010 5.840860 7.552500 40 H 4.938141 7.414353 8.042065 3.684869 5.710954 41 H 6.592900 4.525687 2.590092 2.254640 3.755483 42 H 8.888329 4.512537 2.592427 5.993931 6.088311 43 H 7.357133 2.552415 4.514565 5.771984 5.424721 44 H 4.081990 2.343741 6.168376 3.370310 2.080351 45 H 3.474219 3.873987 6.762559 2.719626 2.041970 46 H 4.257022 4.667049 5.535302 2.638766 5.204612 47 H 3.534937 4.391431 6.622422 3.957327 5.978897 48 H 4.653514 3.482407 4.924031 3.356088 5.266436 6 7 8 9 10 6 N 0.000000 7 N 2.264354 0.000000 8 N 4.507877 6.455733 0.000000 9 N 9.235259 11.309187 7.637299 0.000000 10 C 1.321946 1.362968 5.787170 10.011568 0.000000 11 C 2.212857 1.319823 5.683639 11.372625 2.095078 12 C 2.441960 3.609935 3.386111 10.053800 3.482437 13 C 3.352634 4.393748 2.986873 10.026992 4.317504 14 C 4.662377 5.892982 2.482223 10.058278 5.760728 15 C 5.810663 6.916095 3.181599 10.371774 6.823118 16 C 4.750497 6.435712 1.301178 8.897703 6.011062 17 C 6.010197 8.025839 2.308446 7.765377 7.330586 18 C 5.265008 7.376708 1.383062 6.865459 6.567897 19 C 8.302833 10.432892 6.498341 1.155693 9.162045 20 C 5.661572 7.883360 2.467119 5.393675 6.881428 21 C 6.519966 8.780192 3.736974 4.828986 7.702370 22 C 7.256974 9.511794 4.883248 3.505394 8.330401 23 C 7.242052 9.435727 5.100589 2.585387 8.218555 24 C 6.471815 8.600098 4.258941 3.508820 7.445344 25 C 5.638581 7.789133 2.877265 4.832914 6.741350 26 C 4.078953 4.327132 4.449165 11.368505 4.676500 27 C 4.452739 4.390992 5.216097 11.542107 4.785045 28 C 5.522725 4.946068 6.564498 12.857319 5.617082 29 C 6.204891 5.418708 7.238568 13.946946 6.289398 30 C 5.942790 5.361424 6.712208 13.814001 6.205846 31 C 4.945326 4.834901 5.382718 12.590675 5.447036 32 H 2.100380 2.153507 6.418340 9.736480 1.079140 33 H 3.240083 2.146254 6.156845 12.300138 3.152913 34 H 3.266311 4.965294 1.982614 8.162404 4.365434 35 H 5.123602 6.133233 3.321597 10.952243 6.169432 36 H 6.856870 8.904655 3.349178 7.718148 8.165098 37 H 6.840808 9.072354 4.075776 5.630146 8.051550 38 H 8.054917 10.302060 5.839819 3.485004 9.098408 39 H 6.771118 8.772640 4.897482 3.491817 7.623891 40 H 5.279781 7.299771 2.531361 5.645048 6.351242 41 H 4.249218 4.444031 4.969518 10.742118 4.584598 42 H 7.142631 6.131139 8.310890 14.945910 7.102530 43 H 6.727121 6.040540 7.466245 14.721208 6.969364 44 H 3.254997 3.990951 4.075998 10.968869 4.130718 45 H 2.500404 4.196797 2.771611 9.211840 3.743931 46 H 5.724869 6.947106 2.998632 9.643031 6.716539 47 H 6.706475 7.909621 3.482347 10.559451 7.784297 48 H 6.144731 6.905143 4.184607 11.328141 7.011839 11 12 13 14 15 11 C 0.000000 12 C 2.537464 0.000000 13 C 3.349939 1.560178 0.000000 14 C 4.781984 2.557659 1.572316 0.000000 15 C 5.861121 3.936231 2.573540 1.539938 0.000000 16 C 5.452445 2.970590 2.527060 1.507205 2.495280 17 C 7.203918 4.756275 4.816966 3.928487 4.718589 18 C 6.682093 4.375813 4.279862 3.682211 4.376849 19 C 10.412067 8.980358 8.948427 8.933878 9.278922 20 C 7.402733 5.360473 5.293391 4.943177 5.500775 21 C 8.370108 6.379841 6.525865 6.156588 6.801440 22 C 9.257115 7.467253 7.595829 7.354433 7.911983 23 C 9.288334 7.687480 7.647243 7.556976 7.952380 24 C 8.422061 6.863133 6.625971 6.608699 6.877039 25 C 7.441312 5.664557 5.371394 5.246658 5.568230 26 C 3.237756 2.526263 1.529028 2.549377 3.014669 27 C 3.612845 3.586185 2.540273 3.643097 3.697034 28 C 4.258700 4.721840 3.812314 4.790179 4.693620 29 C 4.583059 5.086659 4.359706 5.148099 5.134370 30 C 4.285933 4.402150 3.855889 4.440915 4.665404 31 C 3.619530 3.124043 2.567563 3.139172 3.633206 32 H 3.136108 4.467193 5.252933 6.673305 7.689167 33 H 1.078884 2.874314 3.516714 4.826714 5.834855 34 H 4.327638 2.653827 1.943059 2.533590 3.139649 35 H 4.906369 2.752703 2.171201 1.090941 2.157088 36 H 8.115379 5.704172 5.871322 4.963987 5.721642 37 H 8.589905 6.510169 6.805747 6.322833 7.088872 38 H 10.078872 8.313823 8.548877 8.283942 8.894368 39 H 8.688742 7.336060 6.975329 7.082715 7.207976 40 H 6.912294 5.202485 4.671895 4.623926 4.786189 41 H 3.894453 3.823900 2.734507 3.888759 3.857423 42 H 5.407682 6.130956 5.441303 6.199021 6.100174 43 H 4.946794 5.079553 4.700804 5.110266 5.372674 44 H 2.771134 1.089809 2.192087 2.814471 4.236091 45 H 3.325427 1.088531 2.179207 2.752265 4.197599 46 H 6.040724 4.241115 2.799455 2.172874 1.090392 47 H 6.818671 4.728184 3.523685 2.175501 1.091916 48 H 5.820913 4.252058 2.829932 2.176638 1.091394 16 17 18 19 20 16 C 0.000000 17 C 2.443504 0.000000 18 C 2.236367 1.371109 0.000000 19 C 7.751240 6.623677 5.709789 0.000000 20 C 3.602667 2.539874 1.471909 4.237995 0.000000 21 C 4.732157 3.039730 2.506811 3.721964 1.403522 22 C 5.988137 4.417531 3.779623 2.454704 2.427174 23 C 6.338165 5.219042 4.280114 1.429697 2.808302 24 C 5.548844 4.948564 3.769074 2.455918 2.426653 25 C 4.164174 3.766532 2.490429 3.724274 1.402999 26 C 3.875831 6.255322 5.773760 10.318358 6.781510 27 C 4.893209 7.259646 6.582068 10.557216 7.396827 28 C 6.147317 8.552274 7.934577 11.893007 8.776734 29 C 6.599590 9.010382 8.580574 12.943236 9.574110 30 C 5.888329 8.229499 7.984325 12.759231 9.115248 31 C 4.542662 6.863151 6.627571 11.515273 7.782971 32 H 6.803326 7.932149 7.087045 8.978349 7.193501 33 H 5.714847 7.620041 7.220764 11.310769 8.086899 34 H 2.492375 4.230112 3.214231 7.108409 3.805979 35 H 2.118209 4.267206 4.336799 9.814128 5.707186 36 H 3.500952 1.078119 2.210093 6.616293 2.939498 37 H 4.840464 2.756236 2.731964 4.584794 2.161185 38 H 6.875658 5.081727 4.652330 2.673168 3.408854 39 H 6.187702 5.884903 4.636750 2.675821 3.407976 40 H 3.783577 4.034479 2.689629 4.595734 2.150463 41 H 4.918269 7.168158 6.314040 9.800421 6.941487 42 H 7.664053 10.078106 9.656773 13.958216 10.643396 43 H 6.527758 8.782162 8.679120 13.648257 9.885539 44 H 3.362163 5.078748 4.974633 9.878590 6.102815 45 H 2.564749 3.893715 3.521403 8.125533 4.465961 46 H 2.776486 4.842733 4.218820 8.587242 5.106735 47 H 2.710813 4.549413 4.436952 9.458710 5.615080 48 H 3.445938 5.747310 5.427773 10.251331 6.543302 21 22 23 24 25 21 C 0.000000 22 C 1.386132 0.000000 23 C 2.415045 1.403026 0.000000 24 C 2.787317 2.423862 1.401787 0.000000 25 C 2.413752 2.788926 2.415950 1.387331 0.000000 26 C 8.040949 9.084875 9.056894 7.959491 6.749457 27 C 8.712982 9.622147 9.395216 8.187553 7.104549 28 C 10.095537 11.004997 10.754839 9.526274 8.466851 29 C 10.857626 11.866834 11.742525 10.567023 9.425953 30 C 10.335216 11.445282 11.483222 10.400012 9.169214 31 C 8.979052 10.113192 10.210998 9.178092 7.915598 32 H 7.914691 8.377852 8.174036 7.466345 6.949019 33 H 9.094272 10.062914 10.138268 9.242047 8.181571 34 H 5.118177 6.005521 5.859969 4.752777 3.574566 35 H 6.809974 8.080356 8.413623 7.552704 6.176792 36 H 2.942422 4.262961 5.283636 5.286668 4.287894 37 H 1.083220 2.132163 3.390487 3.870234 3.400605 38 H 2.147300 1.082903 2.155463 3.404176 3.871781 39 H 3.870242 3.404504 2.154485 1.082935 2.147509 40 H 3.393950 3.870787 3.396304 2.142356 1.081867 41 H 8.273718 9.067649 8.709677 7.452193 6.471651 42 H 11.933455 12.930977 12.777693 11.582092 10.463189 43 H 11.059817 12.222390 12.343374 11.305312 10.041298 44 H 7.043818 8.211359 8.555323 7.798565 6.560367 45 H 5.384537 6.491054 6.815135 6.112988 4.924875 46 H 6.472412 7.453977 7.323988 6.152975 4.924697 47 H 6.831709 7.980546 8.118365 7.130936 5.819748 48 H 7.857273 8.954882 8.947499 7.822764 6.542808 26 27 28 29 30 26 C 0.000000 27 C 1.397126 0.000000 28 C 2.408040 1.385011 0.000000 29 C 2.831012 2.431833 1.385492 0.000000 30 C 2.447482 2.789210 2.381151 1.392352 0.000000 31 C 1.394895 2.377944 2.716399 2.393691 1.384117 32 H 5.659208 5.638025 6.442684 7.198533 7.215061 33 H 3.014867 3.468090 3.848812 3.869583 3.455381 34 H 3.212144 3.618791 5.002926 5.893875 5.655963 35 H 2.772210 4.056764 5.014388 5.076046 4.119101 36 H 7.304763 8.331520 9.619265 10.046522 9.220447 37 H 8.332079 9.144576 10.513363 11.162231 10.516007 38 H 10.053673 10.635052 12.019285 12.852068 12.385533 39 H 8.191414 8.236490 9.522318 10.654419 10.627997 40 H 5.947456 6.189494 7.528931 8.534995 8.368007 41 H 2.148878 1.080099 2.143737 3.403124 3.869125 42 H 3.912749 3.404286 2.144892 1.082033 2.166801 43 H 3.411348 3.870984 3.378743 2.165956 1.082408 44 H 2.760569 4.004819 4.941407 5.004783 4.073590 45 H 3.467626 4.482959 5.704892 6.138323 5.442831 46 H 3.346432 3.697013 4.782534 5.486211 5.256467 47 H 4.019272 4.756121 5.672617 5.993893 5.427394 48 H 2.672977 3.213775 3.959542 4.273960 3.877180 31 32 33 34 35 31 C 0.000000 32 H 6.492108 0.000000 33 H 2.995174 4.164850 0.000000 34 H 4.455877 5.009265 4.879898 0.000000 35 H 2.844780 7.152012 4.758359 3.528102 0.000000 36 H 7.856343 8.713782 8.543390 5.264901 5.210463 37 H 9.137671 8.322234 9.260136 5.641050 6.823315 38 H 11.038720 9.097063 10.895699 7.020535 8.947739 39 H 9.481717 7.567026 9.523801 5.041228 8.089564 40 H 7.172124 6.632068 7.601666 2.814213 5.636741 41 H 3.365903 5.299962 4.028012 3.175791 4.540467 42 H 3.387961 7.966510 4.634645 6.943973 6.084238 43 H 2.133391 7.995291 3.997430 6.575807 4.586548 44 H 2.834975 5.160310 2.759915 3.639095 2.565140 45 H 4.122317 4.587566 3.827574 2.533930 3.052570 46 H 4.267963 7.480252 6.162560 2.717781 3.062539 47 H 4.437992 8.647493 6.764208 3.959562 2.511874 48 H 3.078499 7.921498 5.627239 3.792186 2.480242 36 37 38 39 40 36 H 0.000000 37 H 2.333171 0.000000 38 H 4.726589 2.456914 0.000000 39 H 6.297464 4.953103 4.297620 0.000000 40 H 4.756377 4.296159 4.953645 2.471764 0.000000 41 H 8.241105 8.815722 10.101713 7.400173 5.514765 42 H 11.110727 12.244030 13.921070 11.628260 9.552013 43 H 9.723698 11.157563 13.131593 11.585430 9.280770 44 H 5.958200 7.031283 9.004034 8.330910 6.142565 45 H 4.790028 5.467592 7.297096 6.696484 4.634817 46 H 5.857305 6.916948 8.482454 6.367618 4.034136 47 H 5.447912 7.035167 8.918261 7.532448 5.143449 48 H 6.748746 8.146000 9.947171 8.077991 5.697702 41 42 43 44 45 41 H 0.000000 42 H 4.283405 0.000000 43 H 4.951008 2.529529 0.000000 44 H 4.485069 6.002838 4.548286 0.000000 45 H 4.553259 7.193666 6.093579 1.770597 0.000000 46 H 3.549409 6.442676 6.085158 4.775727 4.418124 47 H 4.936268 6.911326 6.001064 4.913720 4.849864 48 H 3.580285 5.174078 4.571122 4.428365 4.750833 46 47 48 46 H 0.000000 47 H 1.774269 0.000000 48 H 1.770937 1.771301 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): 0.2303258 0.0719144 0.0652336 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 3114.6459665317 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.5875834646 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.006480 0.000184 -0.000806 Rot= 1.000000 -0.000068 -0.000101 0.000185 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. SCF Done: E(RB3LYP) = -1795.86097232 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0034 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 0.000051844 -0.000224914 -0.000024101 2 9 0.000015079 -0.000089454 0.000033570 3 9 0.000025964 -0.000008431 0.000007862 4 8 0.000169945 0.000612632 -0.000770960 5 7 -0.000094711 -0.000157773 -0.000214997 6 7 -0.000048134 0.000245666 0.000197653 7 7 -0.000113361 -0.000119220 0.000036471 8 7 -0.000157475 -0.000190262 0.000422679 9 7 0.000007177 -0.000002444 0.000006292 10 6 0.000078625 -0.000159465 -0.000052447 11 6 -0.000037004 0.000049195 -0.000019487 12 6 0.000016134 -0.000231877 -0.000118606 13 6 0.000307075 0.000024114 0.000071481 14 6 -0.000030627 0.000077349 -0.000030971 15 6 0.000069388 0.000081467 0.000057732 16 6 -0.000079691 0.000257691 -0.000041461 17 6 0.000077396 0.000080817 0.000029410 18 6 -0.000089260 0.000069435 0.000004705 19 6 -0.000001187 0.000004396 -0.000001845 20 6 0.000011123 -0.000044705 0.000018403 21 6 0.000019108 -0.000009724 0.000006285 22 6 -0.000032337 0.000014559 -0.000020020 23 6 0.000014306 -0.000017525 0.000000251 24 6 -0.000024071 0.000018716 -0.000000437 25 6 0.000000622 0.000025399 0.000021235 26 6 0.000172806 0.000067742 0.000239242 27 6 0.000005084 0.000006069 0.000033031 28 6 -0.000003151 -0.000022431 0.000003435 29 6 -0.000009169 -0.000019983 0.000005792 30 6 -0.000005609 -0.000024822 0.000021134 31 6 -0.000032410 0.000067668 0.000036850 32 1 0.000011268 -0.000009205 0.000004111 33 1 -0.000030411 0.000049208 -0.000013586 34 1 -0.000038927 -0.000365771 -0.000076413 35 1 -0.000128444 0.000018379 -0.000085745 36 1 -0.000030898 0.000030291 -0.000024032 37 1 0.000003968 -0.000006034 0.000019608 38 1 -0.000008564 0.000003671 0.000000709 39 1 0.000001004 -0.000000423 -0.000007638 40 1 0.000002315 -0.000001996 -0.000031293 41 1 0.000029656 -0.000040176 0.000075081 42 1 -0.000013353 0.000012236 -0.000001457 43 1 0.000002101 0.000006973 -0.000007203 44 1 0.000011521 0.000022152 0.000001232 45 1 -0.000042686 -0.000055384 0.000109379 46 1 0.000030680 -0.000002500 0.000032959 47 1 -0.000023129 -0.000011394 0.000025768 48 1 -0.000059577 -0.000029911 0.000020337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770960 RMS 0.000122447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748211 RMS 0.000132035 Search for a local minimum. Step number 6 out of a maximum of 288 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= 7.65D-06 DEPred=-1.73D-05 R=-4.43D-01 Trust test=-4.43D-01 RLast= 5.48D-02 DXMaxT set to 2.13D-01 ITU= -1 1 0 1 0 0 Eigenvalues --- 0.00226 0.00268 0.00418 0.00782 0.00875 Eigenvalues --- 0.01004 0.01088 0.01222 0.01317 0.01569 Eigenvalues --- 0.01691 0.01691 0.01706 0.01761 0.01956 Eigenvalues --- 0.02048 0.02057 0.02116 0.02122 0.02134 Eigenvalues --- 0.02148 0.02158 0.02159 0.02164 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02234 0.02252 Eigenvalues --- 0.02268 0.02284 0.02315 0.02366 0.02400 Eigenvalues --- 0.02504 0.02643 0.02889 0.04204 0.04640 Eigenvalues --- 0.04946 0.05279 0.05533 0.05557 0.05683 Eigenvalues --- 0.05867 0.07011 0.07745 0.09575 0.12850 Eigenvalues --- 0.15743 0.15920 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16024 0.16116 0.17317 Eigenvalues --- 0.18125 0.19408 0.20340 0.21998 0.22400 Eigenvalues --- 0.22761 0.22963 0.23213 0.23508 0.23672 Eigenvalues --- 0.23974 0.24202 0.24633 0.24724 0.24962 Eigenvalues --- 0.24995 0.25000 0.25000 0.25017 0.25190 Eigenvalues --- 0.25236 0.26268 0.27551 0.28328 0.29523 Eigenvalues --- 0.29925 0.31147 0.32319 0.34526 0.34618 Eigenvalues --- 0.34680 0.34749 0.34958 0.35124 0.35244 Eigenvalues --- 0.35597 0.35642 0.35648 0.35673 0.35723 Eigenvalues --- 0.35739 0.35782 0.36077 0.36095 0.36238 Eigenvalues --- 0.36289 0.39723 0.40969 0.41464 0.42153 Eigenvalues --- 0.42674 0.43525 0.44231 0.45151 0.45184 Eigenvalues --- 0.46291 0.46429 0.46566 0.46786 0.47336 Eigenvalues --- 0.47893 0.47913 0.48198 0.49193 0.50539 Eigenvalues --- 0.51187 0.52946 0.53146 0.54278 0.57876 Eigenvalues --- 0.61528 0.64144 1.30567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.55502563D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28311 0.08242 0.33235 0.30212 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02046452 RMS(Int)= 0.00004784 Iteration 2 RMS(Cart)= 0.00012872 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31011 -0.00001 0.00027 -0.00091 -0.00065 3.30946 R2 3.26674 -0.00010 0.00031 -0.00068 -0.00037 3.26637 R3 2.58686 -0.00002 0.00003 -0.00008 -0.00005 2.58681 R4 2.55710 0.00002 0.00008 -0.00022 -0.00014 2.55696 R5 2.66836 -0.00020 -0.00100 0.00195 0.00095 2.66930 R6 1.83809 0.00009 0.00016 -0.00025 -0.00009 1.83800 R7 2.56766 0.00007 0.00029 -0.00069 -0.00040 2.56726 R8 2.55684 -0.00004 -0.00032 0.00076 0.00044 2.55728 R9 2.73891 -0.00024 -0.00036 0.00045 0.00009 2.73900 R10 2.49812 -0.00009 0.00010 -0.00025 -0.00015 2.49797 R11 2.57564 0.00001 0.00009 -0.00013 -0.00005 2.57559 R12 2.49410 -0.00006 0.00020 -0.00045 -0.00026 2.49385 R13 2.45887 0.00021 -0.00023 0.00082 0.00059 2.45946 R14 2.61361 0.00002 -0.00005 0.00017 0.00012 2.61373 R15 2.18394 0.00001 -0.00003 0.00006 0.00003 2.18398 R16 2.03928 0.00001 0.00005 -0.00010 -0.00005 2.03923 R17 2.03880 0.00004 -0.00000 0.00004 0.00004 2.03883 R18 2.94831 -0.00033 -0.00145 0.00316 0.00171 2.95002 R19 2.05944 0.00000 -0.00009 0.00015 0.00006 2.05950 R20 2.05703 0.00012 -0.00022 0.00045 0.00024 2.05726 R21 2.97125 0.00028 -0.00017 0.00153 0.00136 2.97261 R22 2.88944 -0.00042 -0.00131 0.00182 0.00051 2.88996 R23 2.91006 -0.00012 -0.00078 0.00145 0.00067 2.91073 R24 2.84821 0.00038 0.00029 0.00009 0.00038 2.84859 R25 2.06158 0.00013 -0.00026 0.00067 0.00041 2.06199 R26 2.06054 0.00003 0.00007 -0.00019 -0.00011 2.06043 R27 2.06342 0.00003 0.00016 -0.00035 -0.00019 2.06323 R28 2.06244 -0.00003 0.00008 -0.00018 -0.00010 2.06234 R29 2.59102 -0.00012 -0.00022 0.00039 0.00016 2.59118 R30 2.03735 -0.00001 0.00003 -0.00009 -0.00006 2.03729 R31 2.78151 0.00001 -0.00043 0.00095 0.00052 2.78203 R32 2.70174 0.00001 -0.00015 0.00033 0.00018 2.70192 R33 2.65227 0.00001 -0.00003 0.00006 0.00004 2.65231 R34 2.65128 -0.00002 -0.00007 0.00017 0.00010 2.65139 R35 2.61941 -0.00003 -0.00007 0.00012 0.00005 2.61946 R36 2.04699 0.00000 0.00000 -0.00001 -0.00001 2.04698 R37 2.65133 0.00002 0.00008 -0.00016 -0.00009 2.65125 R38 2.04639 0.00000 0.00002 -0.00005 -0.00003 2.04636 R39 2.64899 0.00000 0.00001 -0.00003 -0.00002 2.64897 R40 2.62167 -0.00002 -0.00007 0.00013 0.00006 2.62173 R41 2.04645 0.00000 0.00002 -0.00004 -0.00002 2.04643 R42 2.04443 0.00003 0.00009 -0.00019 -0.00010 2.04433 R43 2.64019 -0.00007 -0.00036 0.00058 0.00022 2.64040 R44 2.63597 -0.00009 0.00007 -0.00021 -0.00013 2.63584 R45 2.61729 -0.00002 -0.00024 0.00054 0.00030 2.61759 R46 2.04109 0.00007 0.00005 0.00001 0.00007 2.04116 R47 2.61820 0.00006 0.00003 0.00002 0.00005 2.61825 R48 2.63116 0.00004 0.00003 -0.00001 0.00003 2.63119 R49 2.04475 0.00000 -0.00007 0.00015 0.00008 2.04483 R50 2.61560 -0.00003 -0.00018 0.00037 0.00019 2.61579 R51 2.04545 0.00001 -0.00005 0.00012 0.00006 2.04552 A1 1.55662 0.00019 0.00023 -0.00000 0.00023 1.55685 A2 1.87987 0.00024 -0.00157 0.00308 0.00151 1.88138 A3 1.90898 0.00005 0.00005 -0.00000 0.00005 1.90903 A4 2.10823 -0.00003 0.00041 -0.00091 -0.00050 2.10772 A5 2.26439 -0.00002 -0.00012 -0.00007 -0.00020 2.26419 A6 1.78993 -0.00001 0.00011 -0.00019 -0.00007 1.78986 A7 1.79211 0.00011 0.00022 -0.00028 -0.00006 1.79205 A8 1.96893 0.00011 0.00074 -0.00122 -0.00047 1.96846 A9 2.00687 -0.00005 -0.00029 0.00047 0.00018 2.00705 A10 2.12418 0.00002 0.00011 -0.00015 -0.00004 2.12414 A11 2.15212 0.00003 0.00017 -0.00031 -0.00015 2.15198 A12 1.92686 -0.00010 -0.00007 -0.00005 -0.00012 1.92674 A13 2.14564 0.00006 -0.00001 -0.00007 -0.00008 2.14556 A14 2.21069 0.00003 0.00006 0.00012 0.00018 2.21087 A15 1.96654 -0.00026 -0.00228 0.00414 0.00186 1.96839 A16 1.90610 0.00006 0.00087 -0.00209 -0.00122 1.90488 A17 1.85478 0.00010 0.00014 -0.00009 0.00004 1.85482 A18 1.92623 0.00006 0.00029 -0.00047 -0.00017 1.92606 A19 1.90991 0.00008 0.00061 -0.00082 -0.00020 1.90971 A20 1.89795 -0.00004 0.00043 -0.00079 -0.00036 1.89759 A21 1.91552 0.00029 -0.00048 0.00201 0.00154 1.91706 A22 1.92629 0.00037 0.00227 -0.00280 -0.00053 1.92577 A23 1.86627 -0.00053 -0.00308 0.00387 0.00079 1.86706 A24 1.91061 -0.00050 0.00128 -0.00215 -0.00087 1.90974 A25 1.91498 0.00014 0.00026 -0.00122 -0.00095 1.91403 A26 1.92978 0.00024 -0.00035 0.00042 0.00007 1.92985 A27 1.94709 -0.00015 -0.00063 0.00117 0.00054 1.94763 A28 1.92461 0.00034 0.00230 -0.00223 0.00008 1.92469 A29 1.88240 -0.00004 -0.00039 -0.00006 -0.00045 1.88195 A30 1.91887 0.00000 -0.00035 0.00127 0.00092 1.91979 A31 1.90164 0.00009 -0.00045 0.00027 -0.00018 1.90146 A32 1.88776 -0.00025 -0.00052 -0.00047 -0.00098 1.88678 A33 1.92380 -0.00004 -0.00072 0.00142 0.00070 1.92450 A34 1.92585 -0.00004 0.00030 -0.00073 -0.00043 1.92543 A35 1.92796 0.00005 -0.00024 0.00039 0.00015 1.92811 A36 1.89866 0.00002 0.00020 -0.00024 -0.00004 1.89862 A37 1.89408 0.00002 0.00012 -0.00016 -0.00004 1.89405 A38 1.89272 -0.00002 0.00036 -0.00073 -0.00037 1.89235 A39 1.98061 -0.00027 -0.00066 0.00083 0.00018 1.98079 A40 2.13732 -0.00048 -0.00076 0.00123 0.00047 2.13779 A41 2.16525 0.00075 0.00142 -0.00207 -0.00065 2.16460 A42 1.93071 -0.00005 -0.00008 -0.00005 -0.00013 1.93059 A43 2.10866 -0.00002 0.00015 -0.00024 -0.00009 2.10857 A44 2.24353 0.00007 -0.00010 0.00025 0.00015 2.24368 A45 1.98780 0.00002 -0.00024 0.00046 0.00022 1.98803 A46 2.08635 -0.00004 0.00005 -0.00018 -0.00013 2.08621 A47 2.20896 0.00002 0.00019 -0.00027 -0.00008 2.20888 A48 2.11743 0.00005 -0.00002 0.00012 0.00009 2.11752 A49 2.09502 -0.00006 -0.00027 0.00054 0.00027 2.09529 A50 2.07074 0.00001 0.00029 -0.00066 -0.00037 2.07038 A51 2.11064 -0.00000 -0.00020 0.00045 0.00025 2.11089 A52 2.09712 0.00002 0.00010 -0.00016 -0.00006 2.09706 A53 2.07524 -0.00002 0.00010 -0.00029 -0.00019 2.07505 A54 2.09375 0.00000 -0.00005 0.00010 0.00005 2.09380 A55 2.10049 -0.00001 -0.00007 0.00015 0.00008 2.10057 A56 2.08890 0.00001 0.00012 -0.00024 -0.00012 2.08878 A57 2.09646 0.00001 -0.00007 0.00015 0.00008 2.09653 A58 2.09969 0.00001 -0.00010 0.00022 0.00012 2.09981 A59 2.08703 -0.00001 0.00017 -0.00037 -0.00019 2.08684 A60 2.09510 0.00001 -0.00012 0.00026 0.00014 2.09524 A61 2.08908 0.00000 0.00015 -0.00033 -0.00017 2.08891 A62 2.09900 -0.00001 -0.00003 0.00006 0.00003 2.09903 A63 2.10903 -0.00000 -0.00010 0.00023 0.00013 2.10916 A64 2.08219 0.00000 0.00020 -0.00041 -0.00022 2.08197 A65 2.09196 0.00000 -0.00009 0.00018 0.00009 2.09205 A66 2.10167 -0.00012 -0.00145 0.00272 0.00126 2.10293 A67 2.14270 -0.00002 0.00106 -0.00222 -0.00116 2.14154 A68 2.03841 0.00014 0.00037 -0.00045 -0.00007 2.03834 A69 2.09243 -0.00006 -0.00014 0.00013 -0.00000 2.09243 A70 2.09060 -0.00002 -0.00022 0.00046 0.00024 2.09084 A71 2.10011 0.00008 0.00035 -0.00059 -0.00024 2.09987 A72 2.06930 -0.00001 -0.00005 0.00012 0.00007 2.06937 A73 2.07155 0.00004 0.00008 -0.00012 -0.00004 2.07151 A74 2.14233 -0.00004 -0.00004 0.00000 -0.00003 2.14230 A75 2.05959 0.00003 0.00010 -0.00010 0.00000 2.05959 A76 2.09865 0.00000 0.00007 -0.00029 -0.00022 2.09842 A77 2.12495 -0.00003 -0.00017 0.00039 0.00022 2.12517 A78 2.07893 -0.00002 -0.00003 0.00002 -0.00001 2.07892 A79 2.12299 0.00000 0.00001 0.00008 0.00008 2.12308 A80 2.08126 0.00002 0.00002 -0.00010 -0.00008 2.08119 A81 2.08377 -0.00007 0.00067 -0.00146 -0.00079 2.08298 A82 2.04471 0.00013 -0.00042 0.00111 0.00069 2.04540 A83 2.15468 -0.00006 -0.00027 0.00038 0.00011 2.15479 A84 3.13974 0.00000 0.00003 -0.00009 -0.00006 3.13969 A85 3.14460 -0.00000 0.00003 0.00002 0.00006 3.14466 D1 -0.00427 0.00009 0.00517 -0.00338 0.00180 -0.00247 D2 3.14027 0.00007 -0.00041 0.00335 0.00293 -3.13999 D3 0.01042 -0.00007 -0.00367 0.00115 -0.00252 0.00790 D4 -3.10766 -0.00003 -0.00250 0.00274 0.00024 -3.10742 D5 1.20719 0.00013 0.00357 -0.00452 -0.00095 1.20624 D6 -0.90004 0.00033 0.00083 -0.00136 -0.00052 -0.90056 D7 -2.99991 0.00015 0.00185 -0.00264 -0.00079 -3.00070 D8 0.00647 -0.00011 -0.00523 0.00692 0.00170 0.00817 D9 3.09317 -0.00011 0.00131 -0.01000 -0.00869 3.08448 D10 -0.00782 0.00009 0.00486 -0.00727 -0.00241 -0.01023 D11 3.13357 0.00005 -0.00111 0.00456 0.00345 3.13701 D12 -3.08809 0.00009 -0.00246 0.01167 0.00921 -3.07888 D13 0.05330 0.00004 -0.00843 0.02350 0.01507 0.06837 D14 -1.64906 -0.00006 -0.00052 -0.00127 -0.00179 -1.65085 D15 2.48697 -0.00000 0.00003 -0.00199 -0.00196 2.48502 D16 0.44245 -0.00005 -0.00098 0.00005 -0.00094 0.44151 D17 1.42518 -0.00005 0.00751 -0.02204 -0.01453 1.41065 D18 -0.72198 0.00001 0.00806 -0.02276 -0.01470 -0.73667 D19 -2.76650 -0.00004 0.00705 -0.02072 -0.01368 -2.78018 D20 -0.00328 0.00010 0.00411 -0.00461 -0.00050 -0.00378 D21 3.13271 0.00004 0.00205 -0.00365 -0.00160 3.13111 D22 -0.00122 -0.00005 -0.00133 0.00045 -0.00089 -0.00211 D23 -3.13711 0.00002 0.00077 -0.00053 0.00023 -3.13687 D24 0.00537 -0.00003 -0.00217 0.00410 0.00194 0.00731 D25 -3.13600 0.00002 0.00408 -0.00827 -0.00419 -3.14019 D26 -0.00315 -0.00008 -0.00520 0.00466 -0.00055 -0.00369 D27 3.13545 -0.00006 0.00049 -0.00219 -0.00170 3.13375 D28 0.01159 0.00002 0.00230 -0.00378 -0.00148 0.01011 D29 3.14081 0.00002 0.00243 -0.00295 -0.00052 3.14028 D30 0.93618 -0.00021 0.00141 -0.00119 0.00022 0.93641 D31 3.05287 0.00011 0.00473 -0.00474 -0.00001 3.05286 D32 -1.10966 0.00018 0.00528 -0.00635 -0.00108 -1.11074 D33 3.07205 -0.00027 0.00115 -0.00132 -0.00017 3.07188 D34 -1.09444 0.00005 0.00447 -0.00487 -0.00040 -1.09485 D35 1.02621 0.00012 0.00502 -0.00649 -0.00147 1.02474 D36 -1.12317 -0.00023 0.00225 -0.00310 -0.00085 -1.12403 D37 0.99351 0.00009 0.00556 -0.00665 -0.00109 0.99243 D38 3.11417 0.00016 0.00611 -0.00827 -0.00215 3.11201 D39 -1.04817 0.00036 0.00724 0.00957 0.01680 -1.03137 D40 1.08940 0.00050 0.00798 0.01042 0.01840 1.10780 D41 -3.13591 0.00036 0.00842 0.00858 0.01699 -3.11892 D42 3.12485 0.00009 0.00555 0.01023 0.01578 3.14064 D43 -1.02076 0.00022 0.00630 0.01108 0.01738 -1.00338 D44 1.03712 0.00009 0.00674 0.00924 0.01598 1.05309 D45 1.01314 0.00009 0.00461 0.01287 0.01749 1.03063 D46 -3.13247 0.00022 0.00536 0.01373 0.01909 -3.11339 D47 -1.07459 0.00008 0.00580 0.01188 0.01768 -1.05692 D48 -0.03052 0.00003 -0.00369 0.00429 0.00060 -0.02992 D49 -3.14061 0.00001 -0.00309 0.00248 -0.00061 -3.14122 D50 2.04591 0.00015 -0.00589 0.00827 0.00237 2.04829 D51 -1.06418 0.00013 -0.00529 0.00646 0.00117 -1.06302 D52 -2.12816 -0.00023 -0.00435 0.00507 0.00072 -2.12744 D53 1.04493 -0.00025 -0.00375 0.00326 -0.00049 1.04444 D54 1.01778 0.00014 -0.00078 0.00285 0.00207 1.01985 D55 3.11519 0.00012 -0.00080 0.00300 0.00220 3.11739 D56 -1.07530 0.00011 -0.00032 0.00188 0.00157 -1.07373 D57 -1.12308 -0.00019 -0.00304 0.00400 0.00096 -1.12212 D58 0.97433 -0.00021 -0.00307 0.00415 0.00109 0.97542 D59 3.06703 -0.00022 -0.00258 0.00303 0.00045 3.06748 D60 3.09410 0.00006 -0.00194 0.00366 0.00172 3.09583 D61 -1.09167 0.00004 -0.00196 0.00381 0.00185 -1.08981 D62 1.00103 0.00003 -0.00148 0.00269 0.00122 1.00225 D63 2.30935 0.00004 0.00476 -0.01080 -0.00604 2.30331 D64 -0.82898 0.00002 -0.00143 -0.00336 -0.00479 -0.83377 D65 -1.81977 0.00008 0.00529 -0.00997 -0.00468 -1.82445 D66 1.32508 0.00006 -0.00090 -0.00253 -0.00343 1.32165 D67 0.25477 0.00004 0.00423 -0.00919 -0.00496 0.24981 D68 -2.88356 0.00003 -0.00196 -0.00175 -0.00371 -2.88726 D69 -0.01454 0.00005 0.00167 0.00113 0.00280 -0.01174 D70 3.14046 0.00005 0.00153 0.00023 0.00176 -3.14096 D71 3.10124 -0.00001 0.00038 -0.00062 -0.00024 3.10100 D72 -0.02694 0.00000 0.00025 -0.00152 -0.00128 -0.02822 D73 2.85252 0.00001 -0.00283 0.00731 0.00448 2.85700 D74 -0.28945 0.00002 -0.00221 0.00621 0.00400 -0.28546 D75 -0.30316 0.00001 -0.00269 0.00826 0.00557 -0.29759 D76 2.83805 0.00001 -0.00207 0.00716 0.00509 2.84314 D77 3.12797 -0.00000 0.00007 0.00007 0.00014 3.12811 D78 -0.03502 0.00000 -0.00016 0.00065 0.00049 -0.03453 D79 -0.01325 -0.00000 -0.00054 0.00116 0.00062 -0.01264 D80 3.10695 -0.00000 -0.00077 0.00174 0.00097 3.10791 D81 -3.12998 -0.00000 -0.00017 0.00010 -0.00007 -3.13005 D82 0.00607 -0.00000 0.00011 -0.00056 -0.00044 0.00563 D83 0.01124 0.00000 0.00043 -0.00097 -0.00054 0.01070 D84 -3.13589 0.00000 0.00072 -0.00163 -0.00092 -3.13681 D85 0.00602 0.00000 0.00025 -0.00049 -0.00024 0.00578 D86 3.13695 0.00000 0.00003 -0.00002 0.00001 3.13696 D87 -3.11444 -0.00000 0.00047 -0.00106 -0.00059 -3.11503 D88 0.01649 -0.00000 0.00025 -0.00059 -0.00034 0.01615 D89 -3.14121 -0.00000 -0.00004 0.00000 -0.00004 -3.14125 D90 0.00343 0.00000 0.00016 -0.00037 -0.00021 0.00321 D91 0.01097 -0.00000 0.00018 -0.00047 -0.00029 0.01068 D92 -3.12758 0.00000 0.00038 -0.00084 -0.00046 -3.12804 D93 3.13924 0.00000 -0.00007 0.00018 0.00012 3.13935 D94 -0.00163 0.00000 -0.00006 0.00020 0.00013 -0.00149 D95 -0.00540 -0.00000 -0.00027 0.00056 0.00029 -0.00512 D96 3.13692 -0.00000 -0.00027 0.00057 0.00030 3.13722 D97 -0.00204 -0.00000 -0.00003 0.00012 0.00010 -0.00194 D98 -3.13806 0.00000 -0.00032 0.00079 0.00047 -3.13759 D99 3.13882 -0.00000 -0.00003 0.00011 0.00008 3.13890 D100 0.00280 0.00000 -0.00032 0.00077 0.00045 0.00325 D101 -3.11397 -0.00002 0.00094 -0.00217 -0.00123 -3.11520 D102 0.01745 -0.00002 0.00039 -0.00120 -0.00081 0.01664 D103 -0.00205 -0.00000 0.00039 -0.00050 -0.00011 -0.00216 D104 3.12938 0.00000 -0.00016 0.00046 0.00031 3.12968 D105 -0.02073 -0.00002 0.00112 -0.00324 -0.00212 -0.02284 D106 3.11159 0.00002 -0.00074 0.00163 0.00089 3.11248 D107 -3.13189 -0.00004 0.00174 -0.00504 -0.00331 -3.13520 D108 0.00043 0.00001 -0.00013 -0.00017 -0.00030 0.00013 D109 -3.14090 -0.00000 -0.00063 0.00129 0.00065 -3.14025 D110 0.00289 0.00000 -0.00044 0.00095 0.00051 0.00340 D111 0.01092 -0.00001 -0.00008 0.00031 0.00023 0.01115 D112 -3.12847 -0.00000 0.00012 -0.00003 0.00009 -3.12839 D113 -3.14132 0.00000 0.00038 -0.00101 -0.00063 3.14124 D114 -0.00158 0.00000 0.00027 -0.00061 -0.00034 -0.00192 D115 -0.00193 0.00000 0.00018 -0.00067 -0.00049 -0.00242 D116 3.13781 0.00000 0.00008 -0.00027 -0.00020 3.13761 D117 0.00024 0.00000 0.00009 -0.00002 0.00008 0.00031 D118 3.14115 0.00001 -0.00060 0.00170 0.00111 -3.14093 D119 -3.13947 0.00000 0.00020 -0.00042 -0.00022 -3.13969 D120 0.00144 0.00001 -0.00049 0.00130 0.00081 0.00225 D121 3.13299 0.00004 -0.00193 0.00519 0.00326 3.13625 D122 0.00048 -0.00001 -0.00012 0.00044 0.00032 0.00080 D123 -0.00794 0.00003 -0.00126 0.00351 0.00225 -0.00568 D124 -3.14045 -0.00001 0.00055 -0.00124 -0.00069 -3.14113 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.079948 0.001800 NO RMS Displacement 0.020474 0.001200 NO Predicted change in Energy=-1.431516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967658 8.012890 6.694743 2 9 0 -2.034690 10.785249 2.809158 3 9 0 2.395418 9.481140 -0.062407 4 8 0 1.102172 8.405041 4.438484 5 7 0 1.099514 11.195831 5.091807 6 7 0 2.090185 10.988382 5.997986 7 7 0 2.705652 12.568671 4.497520 8 7 0 -0.500951 7.342029 6.486747 9 7 0 3.738420 4.194079 12.005549 10 6 0 3.024943 11.834232 5.600364 11 6 0 1.493699 12.137259 4.203196 12 6 0 -0.112317 10.401301 5.123281 13 6 0 -0.053125 9.170381 4.164992 14 6 0 -1.346417 8.295676 4.356650 15 6 0 -1.340333 7.064564 3.430998 16 6 0 -1.473699 7.859327 5.793897 17 6 0 -2.180568 7.323710 8.070677 18 6 0 -0.871206 7.035074 7.783561 19 6 0 2.965744 4.678042 11.295324 20 6 0 0.116518 6.439692 8.698574 21 6 0 -0.091977 6.422458 10.086436 22 6 0 0.835902 5.845613 10.939506 23 6 0 2.006597 5.274313 10.418507 24 6 0 2.230100 5.295518 9.034825 25 6 0 1.294523 5.873152 8.188773 26 6 0 0.061485 9.650135 2.717423 27 6 0 1.188337 9.335690 1.953477 28 6 0 1.293470 9.803056 0.653780 29 6 0 0.319005 10.587649 0.058389 30 6 0 -0.809140 10.909971 0.808109 31 6 0 -0.912405 10.439425 2.105792 32 1 0 3.963523 11.929533 6.124264 33 1 0 0.873371 12.467328 3.384489 34 1 0 0.983048 7.987648 5.308884 35 1 0 -2.209390 8.917552 4.113398 36 1 0 -2.721407 7.150642 8.987093 37 1 0 -0.977800 6.880564 10.509301 38 1 0 0.667372 5.841461 12.009191 39 1 0 3.134994 4.858721 8.630975 40 1 0 1.468274 5.884572 7.121063 41 1 0 1.977772 8.736449 2.382889 42 1 0 0.444763 10.933810 -0.959081 43 1 0 -1.606523 11.518526 0.401267 44 1 0 -0.962310 11.035897 4.873184 45 1 0 -0.224088 10.055914 6.149627 46 1 0 -0.460089 6.450922 3.624484 47 1 0 -2.233987 6.460030 3.598281 48 1 0 -1.324079 7.373888 2.384534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863556 0.000000 3 F 8.750852 5.438054 0.000000 4 O 4.669905 4.261455 4.805048 0.000000 5 N 5.407625 3.899013 5.584394 2.866243 0.000000 6 N 5.909383 5.217709 6.252464 3.175196 1.358538 7 N 7.600617 5.338727 5.515617 4.462113 2.194891 8 N 2.564754 5.266193 7.473698 2.809873 4.399902 9 N 9.368002 12.702202 13.243573 9.052209 10.187649 10 C 7.191077 5.872912 6.164440 4.099557 2.091283 11 C 6.566729 4.027506 5.105236 3.760067 1.353254 12 C 4.040665 3.032837 5.833248 2.434950 1.449415 13 C 4.029135 2.893559 4.895185 1.412535 2.507990 14 C 2.859208 3.011050 5.910559 2.452396 3.864444 15 C 3.768228 3.835663 5.656814 2.962725 5.077254 16 C 1.751291 4.217155 7.203932 2.961429 4.271606 17 C 1.728489 6.299771 9.578162 5.013829 5.884379 18 C 2.556709 6.337365 8.843827 4.118321 5.333027 19 C 8.215340 11.589535 12.344759 8.023695 9.189560 20 C 4.000304 7.628682 9.549794 4.794005 6.049455 21 C 4.722562 8.704416 10.887685 6.103769 7.010782 22 C 6.097719 9.936945 11.691503 6.991772 7.930316 23 C 6.790393 10.227640 11.300360 6.810295 8.016290 24 C 6.314806 9.331908 10.015307 5.662836 7.186050 25 C 4.997679 8.009533 9.072569 4.529032 6.161180 26 C 5.260737 2.385550 3.633628 2.365446 3.017347 27 C 6.442181 3.636113 2.354142 2.654955 3.649264 28 C 7.606256 4.084973 1.353086 4.039185 4.655483 29 C 7.840455 3.625694 2.355937 4.956042 5.129754 30 C 6.906862 2.349835 3.615044 4.807016 4.698376 31 C 5.583065 1.368883 4.069531 3.693060 3.679165 32 H 7.981655 6.948229 6.835823 4.842647 3.131587 33 H 6.749319 3.408404 4.807810 4.203026 2.140743 34 H 4.186804 4.814763 5.751180 0.972628 3.217628 35 H 2.838437 2.284700 6.241733 3.366718 4.134814 36 H 2.461499 7.200613 10.653946 6.073147 6.792366 37 H 4.448882 8.698034 11.397482 6.595843 7.230906 38 H 6.794991 10.788086 12.726228 8.004787 8.758209 39 H 7.137236 9.784831 9.873632 5.855402 7.538425 40 H 4.938520 7.408098 8.086850 3.699058 5.697661 41 H 6.600978 4.525388 2.590070 2.258756 3.762730 42 H 8.874537 4.513245 2.592166 5.996712 6.091847 43 H 7.331440 2.553225 4.514583 5.773208 5.424752 44 H 4.059319 2.339451 6.168603 3.372307 2.079541 45 H 3.463853 3.868972 6.766205 2.722565 2.042135 46 H 4.260768 4.683003 5.561412 2.630939 5.205724 47 H 3.540865 4.401131 6.630168 3.952084 5.980858 48 H 4.656993 3.510364 4.925717 3.341957 5.273555 6 7 8 9 10 6 N 0.000000 7 N 2.264401 0.000000 8 N 4.499864 6.446481 0.000000 9 N 9.217920 11.294730 7.637999 0.000000 10 C 1.321869 1.362943 5.779057 9.995368 0.000000 11 C 2.212913 1.319687 5.673400 11.358239 2.094902 12 C 2.441474 3.609712 3.371828 10.036105 3.481854 13 C 3.355410 4.389738 2.988974 10.030640 4.316353 14 C 4.664213 5.890466 2.482251 10.059042 5.759947 15 C 5.809840 6.913947 3.181062 10.370938 6.819936 16 C 4.746990 6.428491 1.301490 8.898587 6.006256 17 C 5.997099 8.009507 2.308740 7.766095 7.317417 18 C 5.252310 7.362925 1.383125 6.866228 6.555779 19 C 8.285456 10.418244 6.499016 1.155711 9.145880 20 C 5.646160 7.868726 2.467318 5.394167 6.867234 21 C 6.505761 8.765766 3.737731 4.829142 7.689430 22 C 7.241541 9.497087 4.884005 3.505513 8.316363 23 C 7.224858 9.420957 5.101175 2.585502 8.202686 24 C 6.453733 8.585572 4.259054 3.509046 7.428464 25 C 5.621228 7.774742 2.877189 4.833188 6.725228 26 C 4.082723 4.321831 4.455501 11.382341 4.675865 27 C 4.461253 4.384811 5.232487 11.575113 4.787026 28 C 5.531753 4.941379 6.580281 12.895777 5.620709 29 C 6.210997 5.415387 7.247770 13.975148 6.292023 30 C 5.945339 5.358805 6.713577 13.826285 6.206461 31 C 4.946320 4.831603 5.381071 12.595226 5.446121 32 H 2.100263 2.153377 6.411562 9.719951 1.079113 33 H 3.240106 2.146243 6.146663 12.287304 3.152804 34 H 3.271854 4.960993 2.001609 8.174874 4.364689 35 H 5.130922 6.134807 3.321720 10.953250 6.173843 36 H 6.842107 8.886184 3.349445 7.718918 8.150244 37 H 6.829251 9.058912 4.076920 5.630159 8.041047 38 H 8.040509 10.287621 5.840725 3.484999 9.085401 39 H 6.752555 8.758602 4.897410 3.491937 7.606212 40 H 5.262789 7.286375 2.530689 5.645311 6.335155 41 H 4.260607 4.437049 4.993008 10.785574 4.587480 42 H 7.149208 6.128530 8.320795 14.978444 7.105942 43 H 6.728296 6.039614 7.463142 14.726687 6.969990 44 H 3.253485 3.993052 4.057228 10.944312 4.130898 45 H 2.499670 4.198425 2.748723 9.184466 3.744370 46 H 5.720661 6.943412 2.998048 9.641736 6.710408 47 H 6.705447 7.907222 3.482035 10.558709 7.781178 48 H 6.146447 6.905738 4.184102 11.327136 7.010722 11 12 13 14 15 11 C 0.000000 12 C 2.537596 0.000000 13 C 3.346115 1.561084 0.000000 14 C 4.779912 2.558198 1.573036 0.000000 15 C 5.861762 3.937722 2.574901 1.540295 0.000000 16 C 5.443940 2.960527 2.527889 1.507409 2.496543 17 C 7.185255 4.736704 4.815660 3.928679 4.722264 18 C 6.666639 4.357119 4.280517 3.682208 4.377871 19 C 10.397361 8.962381 8.951889 8.934607 9.278223 20 C 7.386969 5.341295 5.295168 4.943395 5.500931 21 C 8.353792 6.361173 6.528100 6.157354 6.801879 22 C 9.240962 7.448617 7.598585 7.355224 7.911987 23 C 9.273251 7.669109 7.650376 7.557609 7.951869 24 C 8.408111 6.845152 6.628948 6.608913 6.876074 25 C 7.427215 5.646288 5.373889 5.246747 5.567616 26 C 3.231802 2.526383 1.529299 2.550257 3.026460 27 C 3.606004 3.588159 2.541526 3.644427 3.706110 28 C 4.252875 4.723406 3.813424 4.790870 4.706292 29 C 4.578277 5.086638 4.360197 5.147991 5.151700 30 C 4.282045 4.400569 3.855696 4.440197 4.684962 31 C 3.615395 3.121992 2.566932 3.138533 3.650888 32 H 3.135871 4.466536 5.252155 6.672693 7.684563 33 H 1.078904 2.874621 3.512469 4.824442 5.838879 34 H 4.324648 2.657065 1.944480 2.535357 3.126762 35 H 4.907896 2.760270 2.171650 1.091157 2.157428 36 H 8.094389 5.683588 5.869559 4.964142 5.725816 37 H 8.573687 6.492601 6.807976 6.324044 7.089969 38 H 10.062477 8.295530 8.551742 8.284920 8.894508 39 H 8.676185 7.319094 6.978504 7.082764 7.206529 40 H 6.900049 5.185580 4.674351 4.623623 4.785106 41 H 3.887589 3.827526 2.736555 3.891047 3.860512 42 H 5.403486 6.130989 5.441847 6.198796 6.118041 43 H 4.944579 5.077229 4.700261 5.108764 5.393320 44 H 2.773781 1.089838 2.192784 2.814810 4.241967 45 H 3.327368 1.088656 2.179948 2.751877 4.193462 46 H 6.040416 4.239438 2.802361 2.173652 1.090332 47 H 6.818540 4.728712 3.524673 2.175431 1.091816 48 H 5.825556 4.258442 2.830679 2.177024 1.091344 16 17 18 19 20 16 C 0.000000 17 C 2.443414 0.000000 18 C 2.236325 1.371194 0.000000 19 C 7.752092 6.624382 5.710540 0.000000 20 C 3.602957 2.540147 1.472185 4.238468 0.000000 21 C 4.732826 3.039367 2.507136 3.722104 1.403542 22 C 5.988873 4.417470 3.780083 2.454802 2.427390 23 C 6.338910 5.219644 4.280768 1.429794 2.808679 24 C 5.549311 4.949457 3.769591 2.456075 2.426814 25 C 4.164538 3.767535 2.490912 3.724504 1.403054 26 C 3.876658 6.252710 5.777041 10.331351 6.788530 27 C 4.900501 7.267580 6.597304 10.588813 7.418351 28 C 6.152731 8.557245 7.948667 11.929154 8.798644 29 C 6.599514 9.005438 8.585783 12.969093 9.586414 30 C 5.882699 8.215045 7.979699 12.769822 9.115902 31 C 4.535866 6.848049 6.620299 11.518727 7.779545 32 H 6.799935 7.921615 7.076977 8.962118 7.180869 33 H 5.705056 7.598928 7.204496 11.297447 8.071228 34 H 2.507451 4.251680 3.235689 7.121941 3.825839 35 H 2.117819 4.266288 4.336422 9.815066 5.707318 36 H 3.500787 1.078090 2.210224 6.617051 2.939814 37 H 4.841376 2.754980 2.732196 4.584809 2.161164 38 H 6.876471 5.081311 4.652729 2.673138 3.409033 39 H 6.188109 5.886026 4.637269 2.675827 3.408113 40 H 3.783680 4.035707 2.689930 4.595931 2.150336 41 H 4.931225 7.185997 6.338660 9.842676 6.973324 42 H 7.663919 10.072820 9.662593 13.987867 10.657164 43 H 6.518270 8.760471 8.668350 13.652045 9.879713 44 H 3.346614 5.048608 4.948249 9.853720 6.076395 45 H 2.552071 3.870812 3.494850 8.097823 4.437365 46 H 2.778015 4.846694 4.219973 8.586107 5.106760 47 H 2.712342 4.555340 4.438965 9.458179 5.615895 48 H 3.446998 5.750505 5.428570 10.250480 6.543328 21 22 23 24 25 21 C 0.000000 22 C 1.386160 0.000000 23 C 2.415062 1.402979 0.000000 24 C 2.787099 2.423675 1.401777 0.000000 25 C 2.413555 2.788840 2.416066 1.387360 0.000000 26 C 8.046354 9.092676 9.068515 7.973402 6.761778 27 C 8.733336 9.646428 9.424493 8.219108 7.132977 28 C 10.115478 11.030271 10.787397 9.562273 8.498250 29 C 10.866437 11.880774 11.764844 10.594118 9.448876 30 C 10.331478 11.445483 11.491247 10.413352 9.179822 31 C 8.972169 10.109115 10.212746 9.184041 7.919851 32 H 7.904036 8.365564 8.158557 7.448912 6.932930 33 H 9.076808 10.046233 10.124282 9.230486 8.169558 34 H 5.141061 6.026100 5.875210 4.762913 3.586345 35 H 6.810735 8.081236 8.414401 7.553055 6.176929 36 H 2.941548 4.262566 5.284276 5.287833 4.289171 37 H 1.083216 2.132068 3.390415 3.870022 3.400468 38 H 2.147360 1.082888 2.155333 3.403972 3.871682 39 H 3.870011 3.404276 2.154360 1.082922 2.147544 40 H 3.393692 3.870648 3.396372 2.142393 1.081815 41 H 8.305604 9.103654 8.749765 7.493459 6.509500 42 H 11.943359 12.946780 12.803075 11.612748 10.488831 43 H 11.048360 12.214822 12.344632 11.312994 10.046470 44 H 7.015646 8.183696 8.529998 7.775775 6.537611 45 H 5.358911 6.464763 6.786973 6.083484 4.894874 46 H 6.472492 7.453560 7.323094 6.151737 4.923943 47 H 6.832699 7.980935 8.118125 7.130229 5.819572 48 H 7.857645 8.954814 8.946862 7.821647 6.542054 26 27 28 29 30 26 C 0.000000 27 C 1.397242 0.000000 28 C 2.408276 1.385170 0.000000 29 C 2.831203 2.431974 1.385517 0.000000 30 C 2.447581 2.789291 2.381186 1.392366 0.000000 31 C 1.394824 2.377930 2.716466 2.393783 1.384217 32 H 5.659340 5.641378 6.448045 7.202638 7.216600 33 H 3.006779 3.457479 3.838177 3.860500 3.448759 34 H 3.213847 3.621894 5.006201 5.896495 5.657639 35 H 2.764471 4.047796 5.002309 5.062125 4.105529 36 H 7.300734 8.338602 9.622818 10.038868 9.202450 37 H 8.334507 9.160891 10.527626 11.164486 10.506079 38 H 10.060321 10.658256 12.042906 12.863488 12.382816 39 H 8.208178 8.271741 9.564167 10.688294 10.647584 40 H 5.962429 6.220331 7.563783 8.562775 8.384189 41 H 2.149160 1.080135 2.143766 3.403196 3.869238 42 H 3.912979 3.404392 2.144815 1.082076 2.166980 43 H 3.411410 3.871095 3.378840 2.166046 1.082442 44 H 2.759674 4.005081 4.940831 5.002494 4.069908 45 H 3.467886 4.485682 5.707122 6.138474 5.440911 46 H 3.365971 3.719067 4.810077 5.516931 5.285539 47 H 4.027638 4.763098 5.682328 6.007149 5.442171 48 H 2.685498 3.216631 3.968365 4.294058 3.905658 31 32 33 34 35 31 C 0.000000 32 H 6.491781 0.000000 33 H 2.989391 4.164688 0.000000 34 H 4.456877 5.008647 4.876768 0.000000 35 H 2.833505 7.156848 4.757693 3.533493 0.000000 36 H 7.838424 8.701832 8.519316 5.287040 5.209322 37 H 9.126266 8.314885 9.241305 5.667001 6.824493 38 H 11.032420 9.086342 10.877961 7.042719 8.948835 39 H 9.492297 7.547612 9.514802 5.045527 8.089811 40 H 7.181035 6.615242 7.592666 2.818220 5.636509 41 H 3.366011 5.304421 4.017756 3.179878 4.534290 42 H 3.388180 7.971631 4.626228 6.946726 6.069586 43 H 2.133463 7.996689 3.993709 6.577057 4.572574 44 H 2.831383 5.160196 2.763139 3.642262 2.572911 45 H 4.119886 4.587720 3.829533 2.538061 3.063254 46 H 4.291756 7.472110 6.167079 2.698402 3.063226 47 H 4.450807 8.643216 6.766758 3.950834 2.511048 48 H 3.105591 7.918221 5.636651 3.775097 2.481057 36 37 38 39 40 36 H 0.000000 37 H 2.330284 0.000000 38 H 4.725553 2.456826 0.000000 39 H 6.298980 4.952881 4.297358 0.000000 40 H 4.757985 4.295979 4.953494 2.471873 0.000000 41 H 8.259091 8.844111 10.137249 7.444093 5.553656 42 H 11.102404 12.246480 13.934047 11.666757 9.582855 43 H 9.697308 11.139046 13.120350 11.600133 9.292550 44 H 5.925696 7.002346 8.975557 8.310619 6.123467 45 H 4.767434 5.445888 7.272607 6.667183 4.605201 46 H 5.861804 6.917610 8.482095 6.365900 4.033039 47 H 5.454706 7.036835 8.918740 7.531145 5.142751 48 H 6.752492 8.147092 9.947273 8.076349 5.696490 41 42 43 44 45 41 H 0.000000 42 H 4.283371 0.000000 43 H 4.951156 2.529864 0.000000 44 H 4.486994 6.000466 4.543785 0.000000 45 H 4.558233 7.193871 6.090484 1.770492 0.000000 46 H 3.564879 6.474883 6.114250 4.778438 4.407722 47 H 4.939451 6.925313 6.016892 4.917428 4.845559 48 H 3.571946 5.194382 4.603385 4.442361 4.751755 46 47 48 46 H 0.000000 47 H 1.774115 0.000000 48 H 1.770824 1.770946 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): 0.2314544 0.0718626 0.0651362 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 3114.7059536036 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.6475518099 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.005824 0.002579 -0.000727 Rot= 1.000000 0.000004 -0.000048 0.000098 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. SCF Done: E(RB3LYP) = -1795.86097648 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0034 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 -0.000011255 0.000005514 0.000004094 2 9 0.000016384 0.000234249 -0.000167474 3 9 0.000050775 -0.000008825 0.000016285 4 8 -0.000024563 0.000614762 -0.000484740 5 7 -0.000050019 -0.000657330 -0.000728736 6 7 0.000079306 0.000215749 0.000211088 7 7 -0.000034374 -0.000147957 0.000008283 8 7 -0.000284187 -0.000164561 0.000029928 9 7 -0.000017726 0.000016833 -0.000020364 10 6 0.000214696 -0.000054828 0.000087074 11 6 -0.000352832 0.000273269 0.000277694 12 6 -0.000043268 -0.000190948 0.000039103 13 6 0.000132202 0.000071812 0.000297463 14 6 -0.000205222 0.000236661 -0.000064982 15 6 0.000128638 0.000317216 0.000173929 16 6 0.000431200 -0.000131385 -0.000110031 17 6 0.000080644 -0.000160028 -0.000060204 18 6 0.000169032 0.000132197 0.000053307 19 6 -0.000028898 0.000012909 -0.000025771 20 6 -0.000025502 -0.000052689 0.000007228 21 6 0.000000263 0.000016382 0.000023913 22 6 -0.000060098 0.000026511 -0.000025703 23 6 0.000050683 -0.000031329 -0.000001096 24 6 -0.000013569 0.000015371 -0.000014644 25 6 -0.000063522 0.000031874 0.000038380 26 6 0.000231966 -0.000332577 0.000291918 27 6 -0.000007918 -0.000002423 0.000079377 28 6 -0.000034643 -0.000022344 0.000139498 29 6 0.000024860 -0.000000188 0.000036709 30 6 -0.000078779 -0.000017777 0.000104334 31 6 -0.000152916 -0.000146334 -0.000095182 32 1 0.000041806 -0.000023331 0.000001001 33 1 0.000061674 -0.000062442 -0.000085292 34 1 -0.000238100 0.000109003 -0.000085698 35 1 0.000042665 -0.000149736 -0.000010525 36 1 -0.000033356 0.000034944 -0.000009837 37 1 0.000014619 0.000002265 0.000034091 38 1 -0.000026941 0.000014962 0.000009301 39 1 0.000005942 -0.000000812 -0.000027558 40 1 0.000033195 0.000012760 -0.000043613 41 1 0.000017454 -0.000048456 0.000094607 42 1 -0.000041068 0.000009476 0.000026499 43 1 0.000026069 0.000000901 -0.000003529 44 1 -0.000056353 -0.000131545 -0.000008932 45 1 0.000085239 0.000088286 -0.000057693 46 1 0.000017859 0.000006236 0.000037542 47 1 -0.000083150 -0.000031887 0.000051316 48 1 0.000011089 0.000069592 -0.000042359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728736 RMS 0.000155916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797325 RMS 0.000146545 Search for a local minimum. Step number 7 out of a maximum of 288 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= -4.16D-06 DEPred=-1.43D-05 R= 2.91D-01 Trust test= 2.91D-01 RLast= 6.43D-02 DXMaxT set to 2.13D-01 ITU= 0 -1 1 0 1 0 0 Eigenvalues --- 0.00226 0.00267 0.00454 0.00740 0.00911 Eigenvalues --- 0.01018 0.01087 0.01244 0.01314 0.01572 Eigenvalues --- 0.01691 0.01691 0.01728 0.01761 0.01973 Eigenvalues --- 0.02048 0.02057 0.02116 0.02122 0.02130 Eigenvalues --- 0.02157 0.02159 0.02159 0.02163 0.02188 Eigenvalues --- 0.02195 0.02208 0.02228 0.02236 0.02252 Eigenvalues --- 0.02268 0.02285 0.02324 0.02376 0.02412 Eigenvalues --- 0.02524 0.02669 0.02888 0.04331 0.04652 Eigenvalues --- 0.05133 0.05468 0.05536 0.05557 0.05859 Eigenvalues --- 0.06170 0.07041 0.07840 0.09613 0.12949 Eigenvalues --- 0.15782 0.15962 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16031 0.16542 0.17397 Eigenvalues --- 0.18115 0.19427 0.21168 0.22000 0.22398 Eigenvalues --- 0.22899 0.22965 0.23469 0.23567 0.23692 Eigenvalues --- 0.23976 0.24201 0.24662 0.24883 0.24932 Eigenvalues --- 0.25000 0.25000 0.25006 0.25067 0.25188 Eigenvalues --- 0.25898 0.27458 0.28058 0.29041 0.29524 Eigenvalues --- 0.30805 0.32045 0.33505 0.34583 0.34694 Eigenvalues --- 0.34707 0.34752 0.34980 0.35110 0.35348 Eigenvalues --- 0.35598 0.35643 0.35649 0.35675 0.35725 Eigenvalues --- 0.35791 0.35803 0.36092 0.36151 0.36240 Eigenvalues --- 0.36671 0.40163 0.40987 0.41506 0.42163 Eigenvalues --- 0.42691 0.43655 0.45151 0.45183 0.45581 Eigenvalues --- 0.46287 0.46437 0.46724 0.46837 0.47723 Eigenvalues --- 0.47907 0.47986 0.48626 0.49645 0.50782 Eigenvalues --- 0.51235 0.52986 0.53245 0.54278 0.58006 Eigenvalues --- 0.61525 0.64109 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.58841239D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30274 0.32758 0.36968 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00726083 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30946 -0.00000 0.00054 0.00000 0.00054 3.31000 R2 3.26637 -0.00001 0.00034 0.00000 0.00034 3.26671 R3 2.58681 -0.00004 0.00004 0.00000 0.00004 2.58686 R4 2.55696 0.00003 0.00011 0.00000 0.00011 2.55708 R5 2.66930 -0.00072 -0.00088 0.00000 -0.00088 2.66843 R6 1.83800 -0.00009 0.00010 0.00000 0.00010 1.83810 R7 2.56726 0.00029 0.00035 0.00000 0.00034 2.56761 R8 2.55728 -0.00012 -0.00037 0.00000 -0.00037 2.55691 R9 2.73900 -0.00027 -0.00008 0.00000 -0.00008 2.73891 R10 2.49797 -0.00003 0.00013 0.00000 0.00013 2.49810 R11 2.57559 0.00004 0.00005 0.00000 0.00005 2.57564 R12 2.49385 0.00010 0.00023 0.00000 0.00023 2.49408 R13 2.45946 -0.00012 -0.00048 0.00000 -0.00048 2.45898 R14 2.61373 -0.00008 -0.00009 0.00000 -0.00009 2.61363 R15 2.18398 -0.00003 -0.00003 0.00000 -0.00003 2.18395 R16 2.03923 0.00004 0.00005 0.00000 0.00005 2.03927 R17 2.03883 0.00001 -0.00004 0.00000 -0.00004 2.03879 R18 2.95002 -0.00071 -0.00151 0.00000 -0.00151 2.94852 R19 2.05950 -0.00003 -0.00006 0.00000 -0.00006 2.05944 R20 2.05726 -0.00009 -0.00019 0.00000 -0.00019 2.05707 R21 2.97261 -0.00024 -0.00107 0.00000 -0.00107 2.97154 R22 2.88996 -0.00060 -0.00053 0.00000 -0.00053 2.88942 R23 2.91073 -0.00042 -0.00061 0.00000 -0.00061 2.91012 R24 2.84859 -0.00009 -0.00023 0.00000 -0.00023 2.84836 R25 2.06199 -0.00012 -0.00037 0.00000 -0.00037 2.06162 R26 2.06043 0.00002 0.00010 0.00000 0.00010 2.06053 R27 2.06323 0.00009 0.00017 0.00000 0.00017 2.06340 R28 2.06234 0.00006 0.00008 0.00000 0.00008 2.06242 R29 2.59118 -0.00008 -0.00017 0.00000 -0.00017 2.59102 R30 2.03729 0.00000 0.00005 0.00000 0.00005 2.03734 R31 2.78203 -0.00014 -0.00047 0.00000 -0.00047 2.78155 R32 2.70192 -0.00007 -0.00016 0.00000 -0.00016 2.70176 R33 2.65231 0.00000 -0.00003 0.00000 -0.00003 2.65228 R34 2.65139 -0.00007 -0.00009 0.00000 -0.00009 2.65130 R35 2.61946 -0.00008 -0.00005 0.00000 -0.00005 2.61941 R36 2.04698 0.00000 0.00000 0.00000 0.00000 2.04699 R37 2.65125 0.00006 0.00008 0.00000 0.00008 2.65133 R38 2.04636 0.00001 0.00003 0.00000 0.00003 2.04639 R39 2.64897 0.00000 0.00002 0.00000 0.00002 2.64899 R40 2.62173 -0.00007 -0.00005 0.00000 -0.00005 2.62168 R41 2.04643 0.00002 0.00002 0.00000 0.00002 2.04645 R42 2.04433 0.00005 0.00009 0.00000 0.00009 2.04443 R43 2.64040 -0.00019 -0.00023 0.00000 -0.00023 2.64017 R44 2.63584 0.00022 0.00013 0.00000 0.00013 2.63596 R45 2.61759 -0.00018 -0.00027 0.00000 -0.00027 2.61732 R46 2.04116 0.00008 -0.00005 0.00000 -0.00005 2.04111 R47 2.61825 0.00002 -0.00004 0.00000 -0.00004 2.61821 R48 2.63119 -0.00000 -0.00002 0.00000 -0.00002 2.63117 R49 2.04483 -0.00003 -0.00007 0.00000 -0.00007 2.04475 R50 2.61579 -0.00013 -0.00017 0.00000 -0.00017 2.61562 R51 2.04552 -0.00002 -0.00006 0.00000 -0.00006 2.04546 A1 1.55685 -0.00000 -0.00012 0.00000 -0.00012 1.55673 A2 1.88138 -0.00047 -0.00127 0.00000 -0.00127 1.88011 A3 1.90903 -0.00003 -0.00006 0.00000 -0.00005 1.90897 A4 2.10772 -0.00002 0.00044 0.00000 0.00045 2.10817 A5 2.26419 0.00006 0.00016 0.00000 0.00017 2.26436 A6 1.78986 0.00009 0.00009 0.00000 0.00009 1.78995 A7 1.79205 0.00018 0.00007 0.00000 0.00007 1.79212 A8 1.96846 0.00009 0.00050 0.00000 0.00050 1.96896 A9 2.00705 -0.00017 -0.00019 0.00000 -0.00019 2.00687 A10 2.12414 0.00008 0.00005 0.00000 0.00005 2.12419 A11 2.15198 0.00009 0.00014 0.00000 0.00014 2.15211 A12 1.92674 -0.00006 0.00010 0.00000 0.00010 1.92684 A13 2.14556 0.00006 0.00005 0.00000 0.00006 2.14561 A14 2.21087 0.00000 -0.00014 0.00000 -0.00014 2.21073 A15 1.96839 -0.00068 -0.00164 0.00000 -0.00164 1.96676 A16 1.90488 0.00033 0.00118 0.00000 0.00118 1.90606 A17 1.85482 0.00012 -0.00011 0.00000 -0.00011 1.85472 A18 1.92606 0.00009 0.00023 0.00000 0.00023 1.92629 A19 1.90971 0.00023 0.00007 0.00000 0.00007 1.90978 A20 1.89759 -0.00008 0.00031 0.00000 0.00031 1.89790 A21 1.91706 -0.00010 -0.00126 0.00000 -0.00126 1.91580 A22 1.92577 0.00022 0.00070 0.00000 0.00070 1.92647 A23 1.86706 -0.00038 -0.00111 0.00000 -0.00111 1.86595 A24 1.90974 -0.00004 0.00069 0.00000 0.00069 1.91043 A25 1.91403 0.00024 0.00091 0.00000 0.00091 1.91494 A26 1.92985 0.00004 0.00001 0.00000 0.00001 1.92986 A27 1.94763 -0.00014 -0.00042 0.00000 -0.00042 1.94720 A28 1.92469 0.00009 0.00024 0.00000 0.00024 1.92493 A29 1.88195 0.00008 0.00028 0.00000 0.00028 1.88223 A30 1.91979 -0.00006 -0.00063 0.00000 -0.00063 1.91916 A31 1.90146 -0.00001 0.00016 0.00000 0.00016 1.90162 A32 1.88678 0.00005 0.00043 0.00000 0.00043 1.88721 A33 1.92450 -0.00003 -0.00070 0.00000 -0.00070 1.92380 A34 1.92543 -0.00004 0.00040 0.00000 0.00040 1.92582 A35 1.92811 -0.00006 -0.00013 0.00000 -0.00013 1.92799 A36 1.89862 0.00003 0.00006 0.00000 0.00006 1.89868 A37 1.89405 0.00005 0.00005 0.00000 0.00005 1.89410 A38 1.89235 0.00006 0.00033 0.00000 0.00033 1.89269 A39 1.98079 -0.00005 -0.00027 0.00000 -0.00027 1.98052 A40 2.13779 -0.00010 -0.00053 0.00000 -0.00053 2.13726 A41 2.16460 0.00016 0.00080 0.00000 0.00080 2.16540 A42 1.93059 -0.00000 0.00007 0.00000 0.00007 1.93066 A43 2.10857 -0.00004 0.00011 0.00000 0.00012 2.10868 A44 2.24368 0.00005 -0.00012 0.00000 -0.00012 2.24355 A45 1.98803 -0.00003 -0.00021 0.00000 -0.00021 1.98782 A46 2.08621 0.00000 0.00009 0.00000 0.00009 2.08630 A47 2.20888 0.00002 0.00011 0.00000 0.00011 2.20899 A48 2.11752 0.00005 -0.00007 0.00000 -0.00007 2.11745 A49 2.09529 -0.00012 -0.00026 0.00000 -0.00026 2.09503 A50 2.07038 0.00007 0.00033 0.00000 0.00033 2.07071 A51 2.11089 -0.00005 -0.00023 0.00000 -0.00023 2.11066 A52 2.09706 0.00006 0.00006 0.00000 0.00006 2.09712 A53 2.07505 -0.00001 0.00016 0.00000 0.00016 2.07521 A54 2.09380 -0.00001 -0.00004 0.00000 -0.00004 2.09375 A55 2.10057 -0.00002 -0.00007 0.00000 -0.00007 2.10050 A56 2.08878 0.00004 0.00011 0.00000 0.00011 2.08889 A57 2.09653 -0.00000 -0.00007 0.00000 -0.00007 2.09646 A58 2.09981 -0.00002 -0.00011 0.00000 -0.00011 2.09970 A59 2.08684 0.00002 0.00018 0.00000 0.00018 2.08702 A60 2.09524 -0.00002 -0.00013 0.00000 -0.00013 2.09512 A61 2.08891 0.00004 0.00016 0.00000 0.00016 2.08906 A62 2.09903 -0.00001 -0.00003 0.00000 -0.00003 2.09901 A63 2.10916 -0.00001 -0.00012 0.00000 -0.00012 2.10904 A64 2.08197 0.00002 0.00020 0.00000 0.00020 2.08216 A65 2.09205 -0.00001 -0.00008 0.00000 -0.00008 2.09197 A66 2.10293 -0.00080 -0.00121 0.00000 -0.00121 2.10172 A67 2.14154 0.00069 0.00109 0.00000 0.00109 2.14263 A68 2.03834 0.00011 0.00009 0.00000 0.00009 2.03844 A69 2.09243 0.00001 -0.00001 0.00000 -0.00001 2.09242 A70 2.09084 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0.00068 0.00000 0.00068 -0.00143 D23 -3.13687 0.00001 -0.00012 0.00000 -0.00012 -3.13699 D24 0.00731 -0.00008 -0.00180 0.00000 -0.00180 0.00551 D25 -3.14019 0.00008 0.00371 0.00000 0.00371 -3.13648 D26 -0.00369 -0.00005 0.00038 0.00000 0.00038 -0.00332 D27 3.13375 -0.00003 0.00132 0.00000 0.00132 3.13507 D28 0.01011 0.00008 0.00135 0.00000 0.00135 0.01146 D29 3.14028 0.00004 0.00050 0.00000 0.00050 3.14078 D30 0.93641 -0.00022 -0.00145 0.00000 -0.00145 0.93496 D31 3.05286 -0.00003 -0.00093 0.00000 -0.00093 3.05193 D32 -1.11074 0.00015 0.00010 0.00000 0.00010 -1.11063 D33 3.07188 -0.00020 -0.00091 0.00000 -0.00091 3.07097 D34 -1.09485 -0.00001 -0.00040 0.00000 -0.00040 -1.09524 D35 1.02474 0.00017 0.00064 0.00000 0.00064 1.02538 D36 -1.12403 -0.00010 -0.00034 0.00000 -0.00034 -1.12437 D37 0.99243 0.00009 0.00017 0.00000 0.00017 0.99260 D38 3.11201 0.00028 0.00121 0.00000 0.00121 3.11322 D39 -1.03137 0.00005 -0.00538 0.00000 -0.00538 -1.03675 D40 1.10780 -0.00006 -0.00632 0.00000 -0.00632 1.10148 D41 -3.11892 0.00010 -0.00550 0.00000 -0.00550 -3.12441 D42 3.14064 0.00005 -0.00471 0.00000 -0.00471 3.13593 D43 -1.00338 -0.00006 -0.00564 0.00000 -0.00564 -1.00902 D44 1.05309 0.00010 -0.00483 0.00000 -0.00483 1.04826 D45 1.03063 -0.00025 -0.00630 0.00000 -0.00630 1.02433 D46 -3.11339 -0.00036 -0.00724 0.00000 -0.00724 -3.12062 D47 -1.05692 -0.00021 -0.00642 0.00000 -0.00642 -1.06334 D48 -0.02992 0.00009 -0.00122 0.00000 -0.00122 -0.03113 D49 -3.14122 0.00010 -0.00011 0.00000 -0.00011 -3.14133 D50 2.04829 -0.00011 -0.00287 0.00000 -0.00287 2.04542 D51 -1.06302 -0.00010 -0.00176 0.00000 -0.00176 -1.06477 D52 -2.12744 0.00003 -0.00140 0.00000 -0.00140 -2.12884 D53 1.04444 0.00004 -0.00029 0.00000 -0.00029 1.04415 D54 1.01985 -0.00001 -0.00213 0.00000 -0.00213 1.01772 D55 3.11739 -0.00001 -0.00225 0.00000 -0.00225 3.11515 D56 -1.07373 -0.00001 -0.00166 0.00000 -0.00166 -1.07539 D57 -1.12212 0.00002 -0.00169 0.00000 -0.00169 -1.12381 D58 0.97542 0.00002 -0.00181 0.00000 -0.00181 0.97361 D59 3.06748 0.00002 -0.00122 0.00000 -0.00122 3.06626 D60 3.09583 -0.00000 -0.00194 0.00000 -0.00194 3.09389 D61 -1.08981 -0.00001 -0.00206 0.00000 -0.00206 -1.09187 D62 1.00225 -0.00000 -0.00147 0.00000 -0.00147 1.00078 D63 2.30331 0.00012 0.00551 0.00000 0.00551 2.30882 D64 -0.83377 0.00008 0.00448 0.00000 0.00448 -0.82929 D65 -1.82445 -0.00004 0.00470 0.00000 0.00470 -1.81975 D66 1.32165 -0.00007 0.00367 0.00000 0.00367 1.32533 D67 0.24981 -0.00006 0.00479 0.00000 0.00479 0.25460 D68 -2.88726 -0.00009 0.00376 0.00000 0.00376 -2.88351 D69 -0.01174 -0.00006 -0.00243 0.00000 -0.00243 -0.01417 D70 -3.14096 -0.00002 -0.00151 0.00000 -0.00151 3.14071 D71 3.10100 -0.00001 0.00016 0.00000 0.00016 3.10116 D72 -0.02822 0.00003 0.00108 0.00000 0.00108 -0.02714 D73 2.85700 0.00002 -0.00378 0.00000 -0.00378 2.85322 D74 -0.28546 0.00003 -0.00333 0.00000 -0.00333 -0.28878 D75 -0.29759 -0.00002 -0.00475 0.00000 -0.00475 -0.30234 D76 2.84314 -0.00001 -0.00430 0.00000 -0.00430 2.83884 D77 3.12811 0.00000 -0.00009 0.00000 -0.00009 3.12801 D78 -0.03453 -0.00000 -0.00040 0.00000 -0.00040 -0.03493 D79 -0.01264 -0.00001 -0.00054 0.00000 -0.00054 -0.01317 D80 3.10791 -0.00001 -0.00084 0.00000 -0.00084 3.10707 D81 -3.13005 -0.00000 0.00003 0.00000 0.00003 -3.13002 D82 0.00563 0.00000 0.00035 0.00000 0.00035 0.00597 D83 0.01070 0.00001 0.00047 0.00000 0.00047 0.01117 D84 -3.13681 0.00002 0.00079 0.00000 0.00079 -3.13602 D85 0.00578 0.00001 0.00021 0.00000 0.00021 0.00599 D86 3.13696 0.00000 -0.00000 0.00000 -0.00000 3.13695 D87 -3.11503 0.00001 0.00051 0.00000 0.00051 -3.11452 D88 0.01615 0.00000 0.00030 0.00000 0.00030 0.01645 D89 -3.14125 -0.00000 0.00004 0.00000 0.00004 -3.14122 D90 0.00321 0.00000 0.00019 0.00000 0.00019 0.00340 D91 0.01068 0.00000 0.00025 0.00000 0.00025 0.01093 D92 -3.12804 0.00001 0.00040 0.00000 0.00040 -3.12764 D93 3.13935 0.00000 -0.00010 0.00000 -0.00010 3.13925 D94 -0.00149 0.00000 -0.00011 0.00000 -0.00011 -0.00160 D95 -0.00512 -0.00001 -0.00025 0.00000 -0.00025 -0.00537 D96 3.13722 -0.00001 -0.00026 0.00000 -0.00026 3.13696 D97 -0.00194 -0.00000 -0.00008 0.00000 -0.00008 -0.00202 D98 -3.13759 -0.00001 -0.00040 0.00000 -0.00040 -3.13798 D99 3.13890 -0.00000 -0.00007 0.00000 -0.00007 3.13883 D100 0.00325 -0.00001 -0.00039 0.00000 -0.00039 0.00287 D101 -3.11520 0.00001 0.00118 0.00000 0.00118 -3.11402 D102 0.01664 -0.00000 0.00074 0.00000 0.00074 0.01738 D103 -0.00216 0.00001 0.00015 0.00000 0.00015 -0.00201 D104 3.12968 -0.00000 -0.00029 0.00000 -0.00029 3.12940 D105 -0.02284 0.00007 0.00178 0.00000 0.00178 -0.02106 D106 3.11248 -0.00003 -0.00090 0.00000 -0.00090 3.11158 D107 -3.13520 0.00010 0.00288 0.00000 0.00288 -3.13232 D108 0.00013 -0.00000 0.00019 0.00000 0.00019 0.00032 D109 -3.14025 -0.00002 -0.00060 0.00000 -0.00060 -3.14085 D110 0.00340 -0.00001 -0.00045 0.00000 -0.00045 0.00295 D111 0.01115 -0.00001 -0.00015 0.00000 -0.00015 0.01099 D112 -3.12839 -0.00000 -0.00001 0.00000 -0.00001 -3.12840 D113 3.14124 0.00002 0.00054 0.00000 0.00054 -3.14141 D114 -0.00192 0.00000 0.00029 0.00000 0.00029 -0.00163 D115 -0.00242 0.00001 0.00040 0.00000 0.00040 -0.00202 D116 3.13761 -0.00001 0.00015 0.00000 0.00015 3.13776 D117 0.00031 -0.00000 -0.00005 0.00000 -0.00005 0.00026 D118 -3.14093 -0.00003 -0.00096 0.00000 -0.00096 3.14130 D119 -3.13969 0.00001 0.00020 0.00000 0.00020 -3.13948 D120 0.00225 -0.00002 -0.00071 0.00000 -0.00071 0.00155 D121 3.13625 -0.00010 -0.00287 0.00000 -0.00287 3.13338 D122 0.00080 0.00000 -0.00025 0.00000 -0.00025 0.00055 D123 -0.00568 -0.00007 -0.00198 0.00000 -0.00198 -0.00767 D124 -3.14113 0.00003 0.00064 0.00000 0.00064 -3.14049 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.026008 0.001800 NO RMS Displacement 0.007257 0.001200 NO Predicted change in Energy=-9.926562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971299 8.008213 6.697478 2 9 0 -2.034303 10.788255 2.800429 3 9 0 2.404492 9.470011 -0.051191 4 8 0 1.097058 8.409091 4.444750 5 7 0 1.099417 11.196851 5.089417 6 7 0 2.090279 10.987900 5.995317 7 7 0 2.703417 12.574643 4.500804 8 7 0 -0.502852 7.344854 6.488056 9 7 0 3.745495 4.194715 11.997749 10 6 0 3.023975 11.836497 5.600833 11 6 0 1.491534 12.143301 4.205540 12 6 0 -0.115062 10.406533 5.122755 13 6 0 -0.057284 9.173834 4.167971 14 6 0 -1.351256 8.301267 4.360138 15 6 0 -1.348176 7.072233 3.432250 16 6 0 -1.476502 7.861352 5.796349 17 6 0 -2.182995 7.314880 8.070853 18 6 0 -0.872323 7.032633 7.783782 19 6 0 2.971332 4.678255 11.288883 20 6 0 0.117010 6.438020 8.697154 21 6 0 -0.089880 6.419890 10.085228 22 6 0 0.839739 5.843537 10.936693 23 6 0 2.010478 5.274020 10.413733 24 6 0 2.232494 5.296623 9.029825 25 6 0 1.295156 5.873677 8.185372 26 6 0 0.060440 9.648470 2.719262 27 6 0 1.189733 9.331022 1.960402 28 6 0 1.299782 9.794258 0.659784 29 6 0 0.327716 10.577137 0.058296 30 6 0 -0.802945 10.902408 0.802917 31 6 0 -0.910980 10.436320 2.101722 32 1 0 3.962804 11.930521 6.124567 33 1 0 0.871890 12.473659 3.386459 34 1 0 0.975158 7.993611 5.315741 35 1 0 -2.213624 8.924704 4.119632 36 1 0 -2.723529 7.137026 8.986563 37 1 0 -0.975541 6.877094 10.509412 38 1 0 0.672582 5.838608 12.006604 39 1 0 3.137521 4.861425 8.624518 40 1 0 1.467900 5.886531 7.117466 41 1 0 1.977308 8.732988 2.394816 42 1 0 0.457112 10.920047 -0.959778 43 1 0 -1.598210 11.510560 0.391433 44 1 0 -0.963574 11.042222 4.870546 45 1 0 -0.227813 10.063911 6.149813 46 1 0 -0.467121 6.458595 3.622335 47 1 0 -2.241242 6.467058 3.600927 48 1 0 -1.334673 7.383752 2.386355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877867 0.000000 3 F 8.751030 5.438052 0.000000 4 O 4.667656 4.262585 4.800877 0.000000 5 N 5.415164 3.902131 5.577728 2.861329 0.000000 6 N 5.915331 5.221048 6.242033 3.168753 1.358720 7 N 7.607895 5.341204 5.518039 4.464903 2.194902 8 N 2.564592 5.272660 7.465299 2.804891 4.400152 9 N 9.367548 12.707145 13.221346 9.045605 10.186102 10 C 7.197340 5.875990 6.158684 4.098371 2.091558 11 C 6.574617 4.030138 5.108790 3.762599 1.353057 12 C 4.048429 3.036840 5.830518 2.432837 1.449370 13 C 4.030951 2.895708 4.893811 1.412071 2.505917 14 C 2.858947 3.014026 5.910282 2.452147 3.862907 15 C 3.764612 3.831290 5.653867 2.965049 5.074385 16 C 1.751577 4.225333 7.200251 2.958047 4.273250 17 C 1.728668 6.313780 9.573778 5.010456 5.893461 18 C 2.556856 6.347338 8.835447 4.113664 5.337422 19 C 8.214894 11.594927 12.323940 8.017119 9.188554 20 C 4.000233 7.637019 9.537247 4.788377 6.052054 21 C 4.722520 8.713879 10.875298 6.097600 7.013694 22 C 6.097604 9.945307 11.676187 6.985241 7.931962 23 C 6.790027 10.233740 11.281676 6.803805 8.016127 24 C 6.314430 9.336431 9.995579 5.656818 7.184940 25 C 4.997271 8.014736 9.055673 4.523254 6.161123 26 C 5.263848 2.386136 3.633433 2.363884 3.015724 27 C 6.442353 3.636425 2.354031 2.651515 3.644203 28 C 7.608275 4.084913 1.353147 4.035561 4.650705 29 C 7.846121 3.625327 2.355996 4.953110 5.127549 30 C 6.915489 2.349325 3.615095 4.805163 4.698911 31 C 5.591207 1.368906 4.069539 3.692107 3.680547 32 H 7.987147 6.951256 6.828062 4.840945 3.131899 33 H 6.758192 3.410276 4.815413 4.206113 2.140578 34 H 4.181379 4.815982 5.746887 0.972681 3.213628 35 H 2.838894 2.290256 6.246609 3.366329 4.132720 36 H 2.461761 7.216284 10.649902 6.069851 6.803296 37 H 4.448968 8.708993 11.387456 6.589598 7.234783 38 H 6.794989 10.797217 12.711295 7.998074 8.760161 39 H 7.136767 9.787496 9.851107 5.849776 7.535809 40 H 4.938058 7.411419 8.068964 3.693812 5.696337 41 H 6.597493 4.525667 2.590104 2.254325 3.755288 42 H 8.880673 4.512613 2.592378 5.993609 6.089494 43 H 7.342889 2.552482 4.514574 5.771738 5.426478 44 H 4.071100 2.344429 6.167594 3.370590 2.080324 45 H 3.471678 3.873817 6.762706 2.720468 2.041943 46 H 4.257785 4.677343 5.550638 2.632006 5.201676 47 H 3.535078 4.399586 6.628615 3.953198 5.978841 48 H 4.653416 3.500225 4.927014 3.346883 5.269826 6 7 8 9 10 6 N 0.000000 7 N 2.264346 0.000000 8 N 4.498767 6.448258 0.000000 9 N 9.215003 11.292179 7.637313 0.000000 10 C 1.321940 1.362968 5.779320 9.991894 0.000000 11 C 2.212860 1.319810 5.675610 11.356887 2.095077 12 C 2.441901 3.609897 3.374656 10.037735 3.482372 13 C 3.352917 4.392921 2.987724 10.027870 4.317062 14 C 4.662185 5.892530 2.482448 10.058515 5.760193 15 C 5.807300 6.916193 3.182271 10.372723 6.820313 16 C 4.747295 6.431584 1.301238 8.897799 6.007853 17 C 6.004981 8.017942 2.308468 7.765496 7.325200 18 C 5.255450 7.367343 1.383075 6.865532 6.559232 19 C 8.283098 10.416465 6.498357 1.155694 9.143145 20 C 5.647576 7.871277 2.467122 5.393723 6.868857 21 C 6.507471 8.767513 3.737078 4.829000 7.690613 22 C 7.241927 9.497460 4.883326 3.505406 8.316120 23 C 7.223378 9.420297 5.100600 2.585399 8.201054 24 C 6.451286 8.585067 4.258868 3.508838 7.426600 25 C 5.619950 7.775744 2.877165 4.832938 6.724871 26 C 4.080056 4.326859 4.452837 11.376001 4.676906 27 C 4.453849 4.389301 5.225836 11.561224 4.784829 28 C 5.524271 4.945115 6.574026 12.879668 5.617610 29 C 6.206737 5.419397 7.244261 13.963061 6.290908 30 C 5.944668 5.363331 6.713200 13.820482 6.207886 31 C 4.946906 4.836516 5.381790 12.592528 5.448683 32 H 2.100379 2.153499 6.411127 9.715152 1.079137 33 H 3.240076 2.146265 6.149347 12.286286 3.152919 34 H 3.266662 4.963553 1.994924 8.170411 4.364253 35 H 5.128211 6.135523 3.321460 10.952106 6.172920 36 H 6.851972 8.896149 3.349199 7.718335 8.159779 37 H 6.831912 9.060914 4.075970 5.630141 8.042758 38 H 8.041184 10.287638 5.839931 3.485004 9.085022 39 H 6.748563 8.757123 4.897367 3.491823 7.603104 40 H 5.260279 7.287268 2.531152 5.645072 6.334322 41 H 4.249823 4.440804 4.983245 10.767485 4.583211 42 H 7.144591 6.132009 8.317077 14.964660 7.104244 43 H 6.729164 6.043443 7.464699 14.723564 6.971993 44 H 3.254854 3.991472 4.061913 10.948091 4.130949 45 H 2.500235 4.197037 2.753784 9.188742 3.744004 46 H 5.717161 6.944787 2.999847 9.644627 6.709995 47 H 6.703222 7.909616 3.482533 10.559885 7.781581 48 H 6.143678 6.908141 4.185378 11.329473 7.011249 11 12 13 14 15 11 C 0.000000 12 C 2.537479 0.000000 13 C 3.349325 1.560287 0.000000 14 C 4.781901 2.557715 1.572471 0.000000 15 C 5.863246 3.936487 2.573794 1.539971 0.000000 16 C 5.447476 2.963982 2.527529 1.507287 2.495625 17 C 7.194196 4.746151 4.817349 3.928633 4.719369 18 C 6.671624 4.363222 4.280552 3.682410 4.377652 19 C 10.396656 8.964381 8.949310 8.934119 9.279869 20 C 7.390138 5.345959 5.294201 4.943400 5.501656 21 C 8.356377 6.365539 6.526807 6.156890 6.802277 22 C 9.242309 7.452144 7.596784 7.354724 7.912859 23 C 9.273510 7.671705 7.648120 7.557214 7.953316 24 C 8.408314 6.847437 6.626725 6.608867 6.877997 25 C 7.428716 5.649347 5.372118 5.246819 5.569194 26 C 3.237473 2.526310 1.529018 2.549572 3.021514 27 C 3.611183 3.586042 2.540299 3.643591 3.702627 28 C 4.257600 4.721734 3.812339 4.790579 4.701879 29 C 4.583337 5.086640 4.359692 5.148241 5.145535 30 C 4.287458 4.402281 3.855848 4.440767 4.677703 31 C 3.621037 3.124262 2.567499 3.138908 3.643971 32 H 3.136099 4.467120 5.252495 6.672625 7.684923 33 H 1.078883 2.874337 3.516101 4.826934 5.840051 34 H 4.326559 2.654809 1.943255 2.533777 3.129594 35 H 4.908660 2.757904 2.171222 1.090961 2.157114 36 H 8.104796 5.694101 5.871651 4.964111 5.722429 37 H 8.576607 6.497186 6.806767 6.323211 7.089651 38 H 10.063619 8.299018 8.549890 8.284265 8.895215 39 H 8.675388 7.320509 6.975992 7.082836 7.208939 40 H 6.901235 5.187972 4.672480 4.624007 4.787170 41 H 3.891649 3.823666 2.734591 3.889500 3.859173 42 H 5.408040 6.130929 5.441293 6.199170 6.111844 43 H 4.949171 5.079765 4.700742 5.109909 5.385891 44 H 2.771671 1.089808 2.192224 2.814898 4.239979 45 H 3.325690 1.088554 2.179224 2.751722 4.194103 46 H 6.040889 4.238091 2.799680 2.172898 1.090387 47 H 6.820477 4.728219 3.523896 2.175499 1.091904 48 H 5.826679 4.255883 2.830242 2.176678 1.091385 16 17 18 19 20 16 C 0.000000 17 C 2.443590 0.000000 18 C 2.236447 1.371107 0.000000 19 C 7.751339 6.623790 5.709861 0.000000 20 C 3.602752 2.539913 1.471935 4.238040 0.000000 21 C 4.732337 3.039711 2.506855 3.721975 1.403524 22 C 5.988295 4.417556 3.779676 2.454712 2.427196 23 C 6.338261 5.219139 4.280176 1.429708 2.808338 24 C 5.548860 4.948690 3.769117 2.455933 2.426670 25 C 4.164177 3.766659 2.490466 3.724296 1.403008 26 C 3.876138 6.254452 5.775986 10.325441 6.785675 27 C 4.897268 7.264829 6.591390 10.575580 7.409725 28 C 6.150462 8.555758 7.943297 11.914080 8.789915 29 C 6.599693 9.008167 8.584098 12.958071 9.581574 30 C 5.885242 8.221788 7.982008 12.764824 9.115704 31 C 4.538783 6.855067 6.623624 11.516579 7.780932 32 H 6.800875 7.928620 7.079601 8.958154 7.181636 33 H 5.709281 7.608474 7.209958 11.297092 8.074792 34 H 2.501821 4.245615 3.229225 7.117213 3.819717 35 H 2.117887 4.266687 4.336475 9.813983 5.706940 36 H 3.501027 1.078116 2.210100 6.616470 2.939563 37 H 4.840732 2.756115 2.732014 4.584788 2.161188 38 H 6.875850 5.081716 4.652381 2.673162 3.408873 39 H 6.187674 5.885055 4.636791 2.675820 3.407993 40 H 3.783486 4.034621 2.689642 4.595755 2.150455 41 H 4.925341 7.178896 6.328710 9.825140 6.960392 42 H 7.664185 10.075698 9.660705 13.975370 10.651787 43 H 6.522626 8.770359 8.673267 13.649744 9.882188 44 H 3.352334 5.061821 4.957023 9.857921 6.083524 45 H 2.556448 3.882049 3.503412 8.102460 4.444652 46 H 2.777213 4.844250 4.220349 8.588861 5.108367 47 H 2.710860 4.549993 4.437352 9.459144 5.615490 48 H 3.446197 5.747861 5.428560 10.252629 6.544309 21 22 23 24 25 21 C 0.000000 22 C 1.386134 0.000000 23 C 2.415045 1.403021 0.000000 24 C 2.787297 2.423846 1.401786 0.000000 25 C 2.413737 2.788921 2.415960 1.387333 0.000000 26 C 8.043866 9.089059 9.063297 7.967408 6.756623 27 C 8.724958 9.636330 9.412316 8.206124 7.121419 28 C 10.107250 11.019741 10.773911 9.547578 8.485603 29 C 10.862617 11.874707 11.755417 10.583022 9.439696 30 C 10.332605 11.444824 11.487467 10.407725 9.175556 31 C 8.974535 10.110162 10.211454 9.181314 7.918053 32 H 7.904311 8.364297 8.155827 7.446012 6.931711 33 H 9.080012 10.048163 10.124908 9.230854 8.171199 34 H 5.134093 6.019656 5.870059 4.759103 3.582081 35 H 6.809751 8.080157 8.413456 7.552545 6.176613 36 H 2.942355 4.262979 5.283789 5.286882 4.288099 37 H 1.083219 2.132147 3.390474 3.870214 3.400599 38 H 2.147306 1.082901 2.155450 3.404157 3.871775 39 H 3.870220 3.404483 2.154472 1.082933 2.147512 40 H 3.393930 3.870779 3.396312 2.142361 1.081864 41 H 8.292534 9.088820 8.733189 7.476434 6.493962 42 H 11.939128 12.939991 12.792471 11.600304 10.478642 43 H 11.052585 12.217252 12.343563 11.309691 10.044477 44 H 7.022976 8.190018 8.534873 7.779869 6.542461 45 H 5.365203 6.470351 6.792202 6.088893 4.901122 46 H 6.474009 7.455602 7.325626 6.154595 4.926363 47 H 6.832037 7.980894 8.118792 7.131421 5.820253 48 H 7.858192 8.955925 8.948732 7.824096 6.544076 26 27 28 29 30 26 C 0.000000 27 C 1.397120 0.000000 28 C 2.408043 1.385029 0.000000 29 C 2.831007 2.431848 1.385497 0.000000 30 C 2.447483 2.789228 2.381165 1.392356 0.000000 31 C 1.394891 2.377952 2.716413 2.393698 1.384126 32 H 5.659709 5.638048 6.443536 7.200359 7.217295 33 H 3.014182 3.465665 3.846691 3.869056 3.456674 34 H 3.212004 3.618427 5.002564 5.893600 5.655823 35 H 2.766992 4.050952 5.007064 5.067879 4.111196 36 H 7.303212 8.336317 9.622014 10.042829 9.210799 37 H 8.333080 9.154002 10.521506 11.163092 10.509471 38 H 10.057062 10.648501 12.032908 12.858253 12.383128 39 H 8.200992 8.257216 9.547099 10.674481 10.639464 40 H 5.956285 6.207834 7.549851 8.551824 8.377905 41 H 2.148896 1.080108 2.143751 3.403141 3.869151 42 H 3.912747 3.404289 2.144872 1.082037 2.166829 43 H 3.411347 3.871005 3.378766 2.165975 1.082411 44 H 2.760285 4.004233 4.940719 5.004147 4.073200 45 H 3.467616 4.483049 5.704969 6.138290 5.442716 46 H 3.356958 3.709181 4.798469 5.504229 5.273459 47 H 4.024482 4.760798 5.679739 6.003543 5.437820 48 H 2.680693 3.216508 3.966351 4.287319 3.894991 31 32 33 34 35 31 C 0.000000 32 H 6.493820 0.000000 33 H 2.996652 4.164851 0.000000 34 H 4.455812 5.007942 4.878895 0.000000 35 H 2.837926 7.155625 4.759519 3.530714 0.000000 36 H 7.846764 8.710663 8.530408 5.280999 5.209877 37 H 9.130252 8.315722 9.245052 5.659156 6.823111 38 H 11.034189 9.084895 10.879822 7.035854 8.947542 39 H 9.487712 7.543405 9.514013 5.043254 8.089437 40 H 7.177558 6.613638 7.593806 2.815812 5.636588 41 H 3.365925 5.298817 4.024664 3.175341 4.536040 42 H 3.387986 7.968619 4.634170 6.943669 6.075741 43 H 2.133393 7.998129 3.999892 6.575710 4.578739 44 H 2.834831 5.160508 2.760517 3.640179 2.571066 45 H 4.122190 4.587607 3.827840 2.535538 3.059881 46 H 4.281539 7.471771 6.166813 2.702603 3.062559 47 H 4.446600 8.643400 6.768814 3.951731 2.511939 48 H 3.094948 7.919002 5.637046 3.780019 2.480188 36 37 38 39 40 36 H 0.000000 37 H 2.332830 0.000000 38 H 4.726532 2.456898 0.000000 39 H 6.297725 4.953083 4.297594 0.000000 40 H 4.756610 4.296151 4.953635 2.471777 0.000000 41 H 8.252036 8.832345 10.122560 7.425920 5.537620 42 H 11.106639 12.245010 13.928191 11.651190 9.570781 43 H 9.709295 11.145861 13.124014 11.594043 9.288178 44 H 5.940504 7.010366 8.982089 8.313455 6.127142 45 H 4.779373 5.451697 7.277767 6.671993 4.611106 46 H 5.858889 6.918486 8.484060 6.369162 4.035778 47 H 5.448535 7.035431 8.918561 7.532968 5.144005 48 H 6.749262 8.146761 9.948152 8.079438 5.699079 41 42 43 44 45 41 H 0.000000 42 H 4.283401 0.000000 43 H 4.951038 2.529590 0.000000 44 H 4.484483 6.002163 4.548028 0.000000 45 H 4.553451 7.193635 6.093417 1.770582 0.000000 46 H 3.557372 6.461774 6.102494 4.776414 4.409503 47 H 4.938148 6.921723 6.012591 4.916959 4.846449 48 H 3.576273 5.187724 4.591264 4.437716 4.751001 46 47 48 46 H 0.000000 47 H 1.774270 0.000000 48 H 1.770934 1.771265 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): 0.2309904 0.0719244 0.0651711 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 3114.7764977379 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.7181101561 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= 0.006453 -0.001864 0.000805 Rot= 1.000000 0.000022 0.000070 -0.000137 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. SCF Done: E(RB3LYP) = -1795.86098646 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0034 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 0.000012986 -0.000166836 -0.000001310 2 9 0.000031525 -0.000005478 0.000001483 3 9 0.000029174 -0.000008624 0.000008204 4 8 0.000052101 0.000275391 -0.000330379 5 7 -0.000101558 -0.000170599 -0.000305422 6 7 -0.000011790 0.000196773 0.000178407 7 7 -0.000103423 -0.000110182 0.000031185 8 7 -0.000065015 -0.000208982 0.000078977 9 7 0.000006126 -0.000002263 0.000005272 10 6 0.000064021 -0.000124808 -0.000028469 11 6 -0.000055192 0.000046227 0.000011823 12 6 0.000046229 -0.000196925 -0.000032843 13 6 0.000143897 0.000065880 0.000072209 14 6 -0.000092456 0.000128444 0.000006322 15 6 0.000107093 0.000138100 0.000074084 16 6 0.000069621 0.000084458 0.000021641 17 6 0.000054379 0.000063205 0.000002359 18 6 -0.000010281 0.000071858 -0.000053604 19 6 -0.000005559 0.000007607 -0.000006855 20 6 0.000010897 -0.000045986 0.000013098 21 6 0.000019918 -0.000008523 0.000004410 22 6 -0.000032819 0.000015558 -0.000021400 23 6 0.000018842 -0.000019076 0.000004154 24 6 -0.000026577 0.000018368 -0.000006944 25 6 -0.000007755 0.000019044 0.000035160 26 6 0.000127609 -0.000040434 0.000230206 27 6 0.000023125 0.000005285 0.000007682 28 6 -0.000003859 -0.000020225 0.000018354 29 6 -0.000005986 -0.000016750 0.000012530 30 6 -0.000007257 -0.000025030 0.000025467 31 6 -0.000056306 0.000043642 0.000016971 32 1 0.000013685 -0.000010423 0.000004548 33 1 -0.000021585 0.000033674 -0.000027503 34 1 -0.000057533 -0.000045442 -0.000058668 35 1 -0.000085360 -0.000020289 -0.000051786 36 1 -0.000031765 0.000035890 -0.000022524 37 1 0.000003962 -0.000005009 0.000020293 38 1 -0.000010338 0.000004538 0.000001817 39 1 0.000002460 -0.000000296 -0.000008698 40 1 0.000005022 0.000004007 -0.000017376 41 1 0.000025416 -0.000040100 0.000060616 42 1 -0.000018105 0.000012334 0.000000900 43 1 0.000004906 0.000005723 -0.000007466 44 1 -0.000007650 0.000000944 -0.000018986 45 1 0.000003994 0.000025040 0.000031614 46 1 -0.000005181 -0.000019839 0.000004558 47 1 -0.000034321 0.000002627 0.000024991 48 1 -0.000019317 0.000007500 -0.000009102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330379 RMS 0.000075030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371929 RMS 0.000069290 Search for a local minimum. Step number 8 out of a maximum of 288 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= -9.98D-06 DEPred=-9.93D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 3.5886D-01 1.1197D-01 Trust test= 1.01D+00 RLast= 3.73D-02 DXMaxT set to 2.13D-01 ITU= 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00272 0.00462 0.00756 0.00912 Eigenvalues --- 0.01032 0.01089 0.01252 0.01312 0.01572 Eigenvalues --- 0.01691 0.01691 0.01740 0.01762 0.01973 Eigenvalues --- 0.02048 0.02057 0.02116 0.02120 0.02126 Eigenvalues --- 0.02152 0.02158 0.02159 0.02161 0.02188 Eigenvalues --- 0.02195 0.02208 0.02228 0.02236 0.02252 Eigenvalues --- 0.02268 0.02285 0.02325 0.02376 0.02416 Eigenvalues --- 0.02518 0.02750 0.02888 0.04370 0.04666 Eigenvalues --- 0.05136 0.05468 0.05543 0.05558 0.05869 Eigenvalues --- 0.06286 0.07036 0.08121 0.09606 0.12933 Eigenvalues --- 0.15834 0.15967 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16028 0.16502 0.17416 Eigenvalues --- 0.18674 0.19311 0.21338 0.22000 0.22402 Eigenvalues --- 0.22943 0.22965 0.23458 0.23596 0.23694 Eigenvalues --- 0.23982 0.24212 0.24694 0.24869 0.24945 Eigenvalues --- 0.25000 0.25000 0.25006 0.25073 0.25207 Eigenvalues --- 0.25884 0.27642 0.28138 0.29280 0.29533 Eigenvalues --- 0.30833 0.32036 0.32759 0.34590 0.34680 Eigenvalues --- 0.34751 0.34757 0.34961 0.35156 0.35353 Eigenvalues --- 0.35598 0.35643 0.35649 0.35675 0.35726 Eigenvalues --- 0.35786 0.35857 0.36095 0.36136 0.36241 Eigenvalues --- 0.36574 0.40066 0.40987 0.41499 0.42163 Eigenvalues --- 0.42721 0.43678 0.45149 0.45184 0.45315 Eigenvalues --- 0.46317 0.46435 0.46685 0.46822 0.47571 Eigenvalues --- 0.47907 0.47941 0.48481 0.49344 0.50710 Eigenvalues --- 0.51202 0.53039 0.53200 0.54278 0.57983 Eigenvalues --- 0.61530 0.64046 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.04893377D-06. 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 8 DidBck=T Rises=F RFO-DIIS coefs: 0.69935 0.21350 0.08715 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286300 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31000 -0.00002 -0.00011 -0.00001 -0.00011 3.30989 R2 3.26671 -0.00009 -0.00007 -0.00020 -0.00027 3.26644 R3 2.58686 -0.00003 -0.00001 -0.00004 -0.00005 2.58681 R4 2.55708 0.00002 -0.00002 0.00003 0.00001 2.55709 R5 2.66843 -0.00021 0.00018 -0.00040 -0.00022 2.66820 R6 1.83810 -0.00003 -0.00002 -0.00007 -0.00009 1.83801 R7 2.56761 0.00009 -0.00007 0.00017 0.00010 2.56771 R8 2.55691 -0.00006 0.00007 -0.00006 0.00001 2.55692 R9 2.73891 -0.00025 0.00002 -0.00038 -0.00036 2.73855 R10 2.49810 -0.00008 -0.00003 -0.00009 -0.00012 2.49798 R11 2.57564 0.00002 -0.00001 0.00000 -0.00001 2.57563 R12 2.49408 -0.00005 -0.00005 -0.00004 -0.00008 2.49400 R13 2.45898 0.00006 0.00009 0.00002 0.00011 2.45909 R14 2.61363 -0.00002 0.00002 -0.00005 -0.00003 2.61360 R15 2.18395 0.00001 0.00001 0.00000 0.00001 2.18396 R16 2.03927 0.00001 -0.00001 0.00003 0.00002 2.03930 R17 2.03879 0.00004 0.00001 0.00006 0.00007 2.03886 R18 2.94852 -0.00034 0.00030 -0.00097 -0.00067 2.94785 R19 2.05944 0.00001 0.00001 -0.00000 0.00001 2.05945 R20 2.05707 0.00002 0.00004 0.00004 0.00007 2.05714 R21 2.97154 0.00005 0.00020 -0.00015 0.00005 2.97159 R22 2.88942 -0.00037 0.00012 -0.00076 -0.00064 2.88878 R23 2.91012 -0.00016 0.00013 -0.00044 -0.00031 2.90981 R24 2.84836 0.00009 0.00004 0.00005 0.00008 2.84844 R25 2.06162 0.00007 0.00008 0.00010 0.00018 2.06180 R26 2.06053 0.00001 -0.00002 0.00002 -0.00000 2.06053 R27 2.06340 0.00003 -0.00003 0.00008 0.00005 2.06345 R28 2.06242 0.00001 -0.00002 0.00003 0.00001 2.06243 R29 2.59102 -0.00003 0.00004 -0.00004 -0.00001 2.59101 R30 2.03734 -0.00001 -0.00001 -0.00001 -0.00002 2.03732 R31 2.78155 0.00001 0.00010 -0.00001 0.00009 2.78164 R32 2.70176 -0.00000 0.00003 -0.00002 0.00002 2.70177 R33 2.65228 0.00001 0.00001 0.00001 0.00001 2.65229 R34 2.65130 -0.00004 0.00002 -0.00007 -0.00005 2.65125 R35 2.61941 -0.00003 0.00001 -0.00006 -0.00005 2.61937 R36 2.04699 0.00000 -0.00000 0.00001 0.00001 2.04699 R37 2.65133 0.00002 -0.00002 0.00004 0.00002 2.65135 R38 2.04639 0.00000 -0.00001 0.00001 0.00000 2.04639 R39 2.64899 0.00000 -0.00000 0.00000 0.00000 2.64899 R40 2.62168 -0.00003 0.00001 -0.00004 -0.00003 2.62165 R41 2.04645 0.00001 -0.00000 0.00001 0.00001 2.04646 R42 2.04443 0.00002 -0.00002 0.00004 0.00002 2.04445 R43 2.64017 -0.00003 0.00005 -0.00005 0.00000 2.64018 R44 2.63596 -0.00002 -0.00003 0.00004 0.00002 2.63598 R45 2.61732 -0.00004 0.00005 -0.00009 -0.00003 2.61729 R46 2.04111 0.00006 0.00001 0.00011 0.00012 2.04123 R47 2.61821 0.00004 0.00001 0.00004 0.00005 2.61826 R48 2.63117 0.00003 0.00000 0.00002 0.00003 2.63120 R49 2.04475 0.00000 0.00001 -0.00000 0.00001 2.04477 R50 2.61562 -0.00003 0.00004 -0.00006 -0.00002 2.61560 R51 2.04546 0.00000 0.00001 0.00000 0.00001 2.04548 A1 1.55673 0.00004 0.00002 0.00004 0.00006 1.55679 A2 1.88011 -0.00005 0.00025 -0.00034 -0.00009 1.88002 A3 1.90897 0.00005 0.00001 0.00008 0.00010 1.90907 A4 2.10817 -0.00003 -0.00009 -0.00014 -0.00023 2.10794 A5 2.26436 -0.00002 -0.00003 0.00011 0.00008 2.26444 A6 1.78995 -0.00001 -0.00002 0.00006 0.00003 1.78998 A7 1.79212 0.00010 -0.00002 0.00030 0.00028 1.79240 A8 1.96896 0.00000 -0.00011 -0.00003 -0.00014 1.96881 A9 2.00687 -0.00005 0.00004 -0.00020 -0.00016 2.00670 A10 2.12419 0.00002 -0.00001 0.00008 0.00006 2.12425 A11 2.15211 0.00003 -0.00003 0.00012 0.00010 2.15221 A12 1.92684 -0.00009 -0.00002 -0.00022 -0.00024 1.92660 A13 2.14561 0.00006 -0.00001 0.00024 0.00023 2.14585 A14 2.21073 0.00003 0.00003 -0.00002 0.00001 2.21074 A15 1.96676 -0.00035 0.00033 -0.00109 -0.00076 1.96600 A16 1.90606 0.00010 -0.00025 0.00012 -0.00012 1.90594 A17 1.85472 0.00011 0.00003 0.00031 0.00034 1.85506 A18 1.92629 0.00005 -0.00005 -0.00015 -0.00021 1.92608 A19 1.90978 0.00015 -0.00000 0.00067 0.00067 1.91045 A20 1.89790 -0.00005 -0.00006 0.00019 0.00013 1.89802 A21 1.91580 0.00012 0.00025 0.00030 0.00054 1.91634 A22 1.92647 0.00014 -0.00017 0.00075 0.00058 1.92705 A23 1.86595 -0.00025 0.00026 -0.00171 -0.00145 1.86450 A24 1.91043 -0.00014 -0.00013 -0.00006 -0.00019 1.91024 A25 1.91494 0.00001 -0.00019 0.00027 0.00008 1.91502 A26 1.92986 0.00012 -0.00001 0.00043 0.00042 1.93028 A27 1.94720 -0.00008 0.00008 -0.00029 -0.00021 1.94699 A28 1.92493 0.00013 -0.00008 0.00012 0.00004 1.92497 A29 1.88223 0.00001 -0.00004 0.00047 0.00043 1.88266 A30 1.91916 -0.00005 0.00011 -0.00029 -0.00018 1.91898 A31 1.90162 0.00001 -0.00003 -0.00022 -0.00026 1.90137 A32 1.88721 -0.00003 -0.00004 0.00025 0.00020 1.88741 A33 1.92380 0.00003 0.00015 0.00018 0.00033 1.92413 A34 1.92582 -0.00005 -0.00008 -0.00031 -0.00039 1.92543 A35 1.92799 -0.00000 0.00002 0.00003 0.00006 1.92805 A36 1.89868 0.00001 -0.00002 -0.00005 -0.00006 1.89862 A37 1.89410 0.00001 -0.00001 0.00017 0.00016 1.89426 A38 1.89269 0.00001 -0.00007 -0.00002 -0.00009 1.89259 A39 1.98052 -0.00005 0.00007 -0.00004 0.00002 1.98054 A40 2.13726 -0.00014 0.00012 -0.00036 -0.00025 2.13701 A41 2.16540 0.00020 -0.00018 0.00041 0.00023 2.16563 A42 1.93066 -0.00000 -0.00001 -0.00000 -0.00001 1.93064 A43 2.10868 -0.00005 -0.00003 -0.00024 -0.00027 2.10841 A44 2.24355 0.00005 0.00002 0.00025 0.00027 2.24382 A45 1.98782 0.00001 0.00004 0.00004 0.00008 1.98790 A46 2.08630 -0.00000 -0.00002 0.00000 -0.00001 2.08629 A47 2.20899 -0.00001 -0.00003 -0.00005 -0.00007 2.20891 A48 2.11745 0.00003 0.00001 0.00010 0.00011 2.11756 A49 2.09503 -0.00003 0.00006 -0.00012 -0.00007 2.09496 A50 2.07071 0.00000 -0.00007 0.00002 -0.00005 2.07066 A51 2.11066 -0.00000 0.00005 -0.00002 0.00003 2.11069 A52 2.09712 0.00002 -0.00001 0.00012 0.00010 2.09722 A53 2.07521 -0.00002 -0.00003 -0.00010 -0.00013 2.07508 A54 2.09375 0.00000 0.00001 0.00001 0.00002 2.09377 A55 2.10050 -0.00001 0.00001 -0.00006 -0.00005 2.10045 A56 2.08889 0.00001 -0.00002 0.00005 0.00003 2.08892 A57 2.09646 0.00001 0.00002 0.00003 0.00004 2.09650 A58 2.09970 0.00000 0.00002 0.00000 0.00003 2.09973 A59 2.08702 -0.00001 -0.00004 -0.00003 -0.00007 2.08695 A60 2.09512 0.00000 0.00003 0.00001 0.00004 2.09515 A61 2.08906 0.00001 -0.00003 0.00004 0.00001 2.08907 A62 2.09901 -0.00001 0.00001 -0.00005 -0.00004 2.09897 A63 2.10904 0.00000 0.00002 0.00000 0.00003 2.10907 A64 2.08216 -0.00000 -0.00004 -0.00000 -0.00004 2.08212 A65 2.09197 -0.00000 0.00002 -0.00000 0.00001 2.09198 A66 2.10172 -0.00019 0.00025 -0.00071 -0.00046 2.10127 A67 2.14263 0.00009 -0.00023 0.00053 0.00030 2.14293 A68 2.03844 0.00010 -0.00002 0.00020 0.00018 2.03861 A69 2.09242 -0.00003 0.00000 -0.00005 -0.00005 2.09237 A70 2.09062 -0.00003 0.00004 -0.00017 -0.00012 2.09050 A71 2.10010 0.00006 -0.00005 0.00022 0.00017 2.10027 A72 2.06931 -0.00001 0.00001 -0.00004 -0.00003 2.06929 A73 2.07155 0.00004 -0.00001 0.00012 0.00011 2.07166 A74 2.14232 -0.00003 -0.00000 -0.00008 -0.00009 2.14224 A75 2.05960 0.00003 -0.00000 0.00010 0.00009 2.05969 A76 2.09860 0.00001 -0.00003 0.00008 0.00005 2.09865 A77 2.12499 -0.00004 0.00004 -0.00018 -0.00014 2.12485 A78 2.07893 -0.00000 0.00000 0.00002 0.00002 2.07894 A79 2.12301 -0.00001 0.00001 -0.00007 -0.00006 2.12295 A80 2.08125 0.00001 -0.00001 0.00005 0.00004 2.08129 A81 2.08371 0.00001 -0.00015 0.00020 0.00005 2.08376 A82 2.04477 0.00005 0.00013 -0.00002 0.00011 2.04488 A83 2.15467 -0.00007 0.00003 -0.00018 -0.00016 2.15452 A84 3.13974 0.00000 -0.00001 0.00010 0.00009 3.13983 A85 3.14459 -0.00000 0.00002 -0.00012 -0.00011 3.14449 D1 -0.00395 0.00009 0.00029 0.00122 0.00151 -0.00244 D2 3.14079 0.00005 0.00047 0.00056 0.00103 -3.14137 D3 0.01005 -0.00007 -0.00043 -0.00061 -0.00104 0.00901 D4 -3.10763 -0.00003 0.00004 -0.00058 -0.00054 -3.10817 D5 1.20806 0.00007 -0.00047 0.00283 0.00237 1.21043 D6 -0.89924 0.00008 -0.00035 0.00224 0.00188 -0.89735 D7 -2.99912 0.00000 -0.00041 0.00233 0.00192 -2.99720 D8 0.00638 -0.00009 0.00039 -0.00217 -0.00178 0.00460 D9 3.09148 -0.00008 -0.00135 -0.00128 -0.00263 3.08885 D10 -0.00785 0.00008 -0.00051 0.00213 0.00162 -0.00623 D11 3.13412 0.00003 0.00057 0.00070 0.00127 3.13539 D12 -3.08633 0.00007 0.00144 0.00114 0.00258 -3.08375 D13 0.05564 0.00002 0.00251 -0.00029 0.00223 0.05787 D14 -1.64918 -0.00009 -0.00035 -0.00203 -0.00238 -1.65156 D15 2.48666 0.00002 -0.00032 -0.00118 -0.00150 2.48516 D16 0.44226 -0.00004 -0.00014 -0.00163 -0.00177 0.44048 D17 1.42310 -0.00008 -0.00248 -0.00094 -0.00342 1.41968 D18 -0.72425 0.00003 -0.00245 -0.00009 -0.00255 -0.72679 D19 -2.76866 -0.00002 -0.00227 -0.00054 -0.00282 -2.77147 D20 -0.00309 0.00008 -0.00016 0.00160 0.00143 -0.00165 D21 3.13258 0.00003 -0.00030 0.00094 0.00064 3.13322 D22 -0.00143 -0.00003 -0.00013 -0.00038 -0.00051 -0.00194 D23 -3.13699 0.00001 0.00001 0.00029 0.00030 -3.13668 D24 0.00551 -0.00003 0.00037 -0.00106 -0.00069 0.00482 D25 -3.13648 0.00002 -0.00075 0.00043 -0.00032 -3.13680 D26 -0.00332 -0.00008 -0.00007 -0.00148 -0.00155 -0.00487 D27 3.13507 -0.00005 -0.00025 -0.00081 -0.00106 3.13401 D28 0.01146 0.00003 -0.00028 0.00101 0.00073 0.01219 D29 3.14078 0.00002 -0.00011 0.00052 0.00041 3.14120 D30 0.93496 -0.00008 0.00042 0.00187 0.00229 0.93725 D31 3.05193 0.00008 0.00028 0.00295 0.00323 3.05516 D32 -1.11063 0.00015 0.00006 0.00362 0.00368 -1.10695 D33 3.07097 -0.00017 0.00029 0.00115 0.00144 3.07242 D34 -1.09524 -0.00000 0.00015 0.00223 0.00239 -1.09286 D35 1.02538 0.00006 -0.00006 0.00290 0.00284 1.02821 D36 -1.12437 -0.00010 0.00018 0.00171 0.00189 -1.12248 D37 0.99260 0.00007 0.00004 0.00279 0.00283 0.99543 D38 3.11322 0.00013 -0.00018 0.00346 0.00329 3.11651 D39 -1.03675 0.00011 0.00015 0.00088 0.00103 -1.03572 D40 1.10148 0.00009 0.00030 0.00039 0.00068 1.10217 D41 -3.12441 0.00014 0.00017 0.00103 0.00120 -3.12322 D42 3.13593 -0.00004 0.00004 0.00007 0.00011 3.13605 D43 -1.00902 -0.00006 0.00018 -0.00042 -0.00024 -1.00926 D44 1.04826 -0.00002 0.00006 0.00022 0.00028 1.04855 D45 1.02433 -0.00004 0.00037 -0.00050 -0.00013 1.02420 D46 -3.12062 -0.00006 0.00051 -0.00099 -0.00048 -3.12110 D47 -1.06334 -0.00001 0.00039 -0.00035 0.00004 -1.06330 D48 -0.03113 0.00004 0.00031 0.00010 0.00041 -0.03072 D49 -3.14133 0.00003 0.00009 -0.00050 -0.00042 3.14144 D50 2.04542 0.00004 0.00066 -0.00039 0.00027 2.04569 D51 -1.06477 0.00004 0.00043 -0.00099 -0.00056 -1.06534 D52 -2.12884 -0.00005 0.00036 -0.00001 0.00035 -2.12850 D53 1.04415 -0.00005 0.00013 -0.00061 -0.00048 1.04366 D54 1.01772 0.00005 0.00046 -0.00013 0.00033 1.01806 D55 3.11515 0.00004 0.00048 -0.00026 0.00022 3.11537 D56 -1.07539 0.00002 0.00036 -0.00047 -0.00011 -1.07550 D57 -1.12381 -0.00003 0.00042 0.00013 0.00056 -1.12326 D58 0.97361 -0.00004 0.00045 -0.00001 0.00044 0.97405 D59 3.06626 -0.00006 0.00033 -0.00022 0.00011 3.06637 D60 3.09389 0.00002 0.00043 0.00014 0.00057 3.09446 D61 -1.09187 0.00001 0.00046 -0.00000 0.00046 -1.09142 D62 1.00078 -0.00000 0.00034 -0.00021 0.00013 1.00090 D63 2.30882 0.00006 -0.00113 0.00117 0.00004 2.30886 D64 -0.82929 0.00002 -0.00093 0.00044 -0.00049 -0.82978 D65 -1.81975 0.00002 -0.00101 0.00068 -0.00032 -1.82007 D66 1.32533 -0.00003 -0.00081 -0.00005 -0.00085 1.32448 D67 0.25460 -0.00002 -0.00101 0.00039 -0.00061 0.25399 D68 -2.88351 -0.00006 -0.00081 -0.00034 -0.00114 -2.88465 D69 -0.01417 0.00003 0.00049 -0.00006 0.00042 -0.01375 D70 3.14071 0.00004 0.00030 0.00047 0.00077 3.14148 D71 3.10116 -0.00000 -0.00003 -0.00010 -0.00013 3.10103 D72 -0.02714 0.00000 -0.00021 0.00043 0.00022 -0.02692 D73 2.85322 0.00001 0.00075 0.00082 0.00157 2.85479 D74 -0.28878 0.00002 0.00065 0.00099 0.00164 -0.28714 D75 -0.30234 0.00001 0.00094 0.00026 0.00120 -0.30114 D76 2.83884 0.00001 0.00085 0.00043 0.00128 2.84012 D77 3.12801 0.00000 0.00002 -0.00002 -0.00000 3.12801 D78 -0.03493 0.00000 0.00008 0.00004 0.00011 -0.03481 D79 -0.01317 -0.00000 0.00011 -0.00019 -0.00008 -0.01325 D80 3.10707 -0.00000 0.00017 -0.00013 0.00004 3.10711 D81 -3.13002 -0.00000 -0.00000 0.00000 -0.00000 -3.13002 D82 0.00597 -0.00000 -0.00007 0.00003 -0.00003 0.00594 D83 0.01117 0.00000 -0.00009 0.00017 0.00008 0.01125 D84 -3.13602 0.00000 -0.00016 0.00020 0.00004 -3.13598 D85 0.00599 0.00000 -0.00004 0.00008 0.00003 0.00602 D86 3.13695 0.00000 0.00000 0.00004 0.00004 3.13699 D87 -3.11452 0.00000 -0.00010 0.00002 -0.00008 -3.11460 D88 0.01645 -0.00000 -0.00006 -0.00002 -0.00008 0.01637 D89 -3.14122 -0.00000 -0.00001 -0.00009 -0.00010 -3.14131 D90 0.00340 0.00000 -0.00004 0.00006 0.00002 0.00342 D91 0.01093 -0.00000 -0.00005 -0.00005 -0.00010 0.01083 D92 -3.12764 0.00000 -0.00008 0.00010 0.00001 -3.12762 D93 3.13925 0.00000 0.00002 0.00008 0.00010 3.13935 D94 -0.00160 0.00000 0.00002 0.00007 0.00009 -0.00152 D95 -0.00537 -0.00000 0.00005 -0.00007 -0.00002 -0.00539 D96 3.13696 -0.00000 0.00005 -0.00008 -0.00003 3.13693 D97 -0.00202 -0.00000 0.00002 -0.00004 -0.00003 -0.00205 D98 -3.13798 -0.00000 0.00008 -0.00007 0.00001 -3.13798 D99 3.13883 -0.00000 0.00001 -0.00003 -0.00002 3.13881 D100 0.00287 -0.00000 0.00008 -0.00006 0.00002 0.00288 D101 -3.11402 -0.00002 -0.00025 -0.00059 -0.00084 -3.11486 D102 0.01738 -0.00001 -0.00015 -0.00047 -0.00062 0.01676 D103 -0.00201 -0.00001 -0.00004 -0.00002 -0.00006 -0.00206 D104 3.12940 -0.00000 0.00006 0.00010 0.00016 3.12956 D105 -0.02106 0.00001 -0.00035 0.00083 0.00048 -0.02058 D106 3.11158 0.00001 0.00019 0.00064 0.00084 3.11242 D107 -3.13232 0.00001 -0.00058 0.00027 -0.00031 -3.13263 D108 0.00032 0.00001 -0.00003 0.00008 0.00005 0.00037 D109 -3.14085 0.00000 0.00012 -0.00013 -0.00001 -3.14086 D110 0.00295 0.00000 0.00009 -0.00007 0.00002 0.00297 D111 0.01099 -0.00001 0.00003 -0.00025 -0.00023 0.01076 D112 -3.12840 -0.00001 -0.00000 -0.00019 -0.00020 -3.12859 D113 -3.14141 0.00001 -0.00011 0.00017 0.00006 -3.14135 D114 -0.00163 0.00000 -0.00006 0.00003 -0.00003 -0.00166 D115 -0.00202 0.00001 -0.00008 0.00011 0.00003 -0.00199 D116 3.13776 -0.00000 -0.00003 -0.00003 -0.00006 3.13770 D117 0.00026 -0.00000 0.00001 -0.00005 -0.00004 0.00023 D118 3.14130 -0.00001 0.00019 -0.00021 -0.00002 3.14128 D119 -3.13948 0.00000 -0.00004 0.00009 0.00005 -3.13943 D120 0.00155 -0.00000 0.00014 -0.00007 0.00007 0.00162 D121 3.13338 -0.00000 0.00058 -0.00023 0.00035 3.13373 D122 0.00055 -0.00000 0.00005 -0.00005 -0.00000 0.00055 D123 -0.00767 0.00000 0.00040 -0.00007 0.00033 -0.00733 D124 -3.14049 -0.00000 -0.00013 0.00011 -0.00002 -3.14051 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.019018 0.001800 NO RMS Displacement 0.002862 0.001200 NO Predicted change in Energy=-3.024723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971234 8.007697 6.698074 2 9 0 -2.033610 10.789359 2.800823 3 9 0 2.406752 9.469633 -0.047941 4 8 0 1.097522 8.409978 4.444370 5 7 0 1.097854 11.198505 5.087617 6 7 0 2.090340 10.992617 5.992516 7 7 0 2.700394 12.574655 4.492029 8 7 0 -0.502988 7.343612 6.488496 9 7 0 3.744743 4.192096 11.997817 10 6 0 3.023572 11.839364 5.593197 11 6 0 1.487668 12.143112 4.200745 12 6 0 -0.115178 10.406466 5.124395 13 6 0 -0.057214 9.174505 4.169249 14 6 0 -1.351249 8.301915 4.361094 15 6 0 -1.347873 7.073375 3.432828 16 6 0 -1.476387 7.861137 5.797096 17 6 0 -2.182863 7.315229 8.071669 18 6 0 -0.872410 7.032179 7.784409 19 6 0 2.970569 4.675901 11.289136 20 6 0 0.116681 6.437048 8.697781 21 6 0 -0.090607 6.417860 10.085789 22 6 0 0.838810 5.841025 10.937107 23 6 0 2.009828 5.272073 10.414125 24 6 0 2.232245 5.295798 9.030300 25 6 0 1.295093 5.873331 8.185998 26 6 0 0.061229 9.649607 2.721112 27 6 0 1.190907 9.331665 1.963030 28 6 0 1.301687 9.794324 0.662288 29 6 0 0.329951 10.577087 0.060050 30 6 0 -0.801047 10.902867 0.803960 31 6 0 -0.909852 10.437362 2.102896 32 1 0 3.963638 11.934648 6.114504 33 1 0 0.866100 12.471848 3.382421 34 1 0 0.975575 7.992151 5.314175 35 1 0 -2.213931 8.925098 4.120627 36 1 0 -2.723535 7.138067 8.987417 37 1 0 -0.976475 6.874505 10.510152 38 1 0 0.671259 5.835289 12.006955 39 1 0 3.137473 4.861083 8.624911 40 1 0 1.468166 5.887036 7.118142 41 1 0 1.978045 8.733512 2.398231 42 1 0 0.459819 10.919656 -0.958085 43 1 0 -1.595978 11.510975 0.391745 44 1 0 -0.965182 11.040801 4.873783 45 1 0 -0.225109 10.063943 6.151832 46 1 0 -0.467060 6.459356 3.622805 47 1 0 -2.241158 6.468411 3.601263 48 1 0 -1.334341 7.385245 2.387031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879073 0.000000 3 F 8.750355 5.438193 0.000000 4 O 4.668596 4.262240 4.797687 0.000000 5 N 5.415930 3.899089 5.574601 2.861757 0.000000 6 N 5.918369 5.218734 6.237525 3.170563 1.358772 7 N 7.608621 5.334628 5.508059 4.462735 2.194687 8 N 2.564600 5.273984 7.464017 2.806639 4.402880 9 N 9.367520 12.708185 13.219035 9.047258 10.190518 10 C 7.200009 5.871538 6.149677 4.097580 2.091579 11 C 6.574200 4.023907 5.103287 3.761363 1.353063 12 C 4.048162 3.037429 5.830166 2.432907 1.449181 13 C 4.030869 2.895943 4.893151 1.411952 2.504827 14 C 2.858739 3.014538 5.909799 2.452569 3.862147 15 C 3.764318 3.831214 5.652876 2.964740 5.073126 16 C 1.751516 4.226421 7.199339 2.959071 4.274120 17 C 1.728527 6.314561 9.572570 5.011657 5.894702 18 C 2.556721 6.348301 8.834013 4.115195 5.339747 19 C 8.214849 11.596019 12.321812 8.018882 9.192947 20 C 4.000124 7.638095 9.535652 4.790200 6.055367 21 C 4.722521 8.715274 10.873942 6.099656 7.017744 22 C 6.097566 9.946655 11.674610 6.987281 7.936387 23 C 6.789968 10.234853 11.279711 6.805640 8.020348 24 C 6.314259 9.337190 9.993288 5.658310 7.188431 25 C 4.997098 8.015467 9.053558 4.524753 6.164118 26 C 5.263832 2.386156 3.633390 2.362245 3.012312 27 C 6.441813 3.636520 2.354000 2.648637 3.640989 28 C 7.607930 4.085050 1.353151 4.032647 4.647237 29 C 7.846206 3.625372 2.356102 4.950534 5.123697 30 C 6.916090 2.349374 3.615228 4.803295 4.694992 31 C 5.591800 1.368881 4.069701 3.690845 3.676790 32 H 7.990867 6.946881 6.817325 4.840172 3.131952 33 H 6.756281 3.402550 4.811891 4.204769 2.140749 34 H 4.182430 4.816275 5.743126 0.972631 3.216673 35 H 2.838726 2.291259 6.246934 3.366880 4.131752 36 H 2.461444 7.216778 10.648650 6.071040 6.804308 37 H 4.449172 8.710762 11.386581 6.591878 7.239040 38 H 6.794949 10.798704 12.709874 8.000214 8.764890 39 H 7.136538 9.787980 9.848402 5.850895 7.538926 40 H 4.937807 7.411779 8.066517 3.694817 5.698410 41 H 6.596273 4.525701 2.590255 2.250928 3.752830 42 H 8.880788 4.512599 2.592582 5.990965 6.085669 43 H 7.343981 2.552627 4.514671 5.770172 5.422691 44 H 4.068415 2.345618 6.169431 3.370516 2.080075 45 H 3.473864 3.876361 6.761441 2.720364 2.042062 46 H 4.257409 4.677463 5.549318 2.632074 5.201362 47 H 3.534494 4.399361 6.627752 3.953138 5.977629 48 H 4.653166 3.499742 4.926412 3.346144 5.267797 6 7 8 9 10 6 N 0.000000 7 N 2.264171 0.000000 8 N 4.504063 6.450686 0.000000 9 N 9.222136 11.300213 7.637270 0.000000 10 C 1.321877 1.362963 5.783595 10.000998 0.000000 11 C 2.212983 1.319765 5.677298 11.362542 2.095277 12 C 2.441622 3.609484 3.375239 10.037994 3.482057 13 C 3.352883 4.389717 2.988275 10.028248 4.315130 14 C 4.663256 5.889760 2.482686 10.058792 5.759400 15 C 5.808078 6.911907 3.181818 10.372828 6.818459 16 C 4.750357 6.431637 1.301296 8.897809 6.009783 17 C 6.008855 8.020075 2.308512 7.765637 7.329229 18 C 5.260593 7.370464 1.383060 6.865638 6.564230 19 C 8.290350 10.424202 6.498341 1.155699 9.152144 20 C 5.653937 7.876176 2.467143 5.393781 6.875571 21 C 6.514585 8.774165 3.737325 4.829057 7.698974 22 C 7.249429 9.505068 4.883476 3.505498 8.325301 23 C 7.230611 9.427397 5.100597 2.585413 8.209649 24 C 6.457710 8.590508 4.258616 3.508841 7.433581 25 C 5.625911 7.779976 2.876862 4.832939 6.730810 26 C 4.077138 4.319403 4.452991 11.375850 4.671122 27 C 4.450225 4.380796 5.225082 11.560026 4.777586 28 C 5.519893 4.934931 6.573244 12.878187 5.609006 29 C 6.202079 5.408486 7.243898 13.962063 6.282090 30 C 5.940479 5.353207 6.713500 13.820315 6.200124 31 C 4.943542 4.828028 5.382407 12.592778 5.442393 32 H 2.100369 2.153559 6.416247 9.726685 1.079149 33 H 3.240290 2.146260 6.149870 12.290888 3.153134 34 H 3.271948 4.964903 1.996442 8.171890 4.367286 35 H 5.128875 6.132520 3.321931 10.952499 6.171941 36 H 6.855683 8.898540 3.349282 7.718800 8.164078 37 H 6.839096 9.068014 4.076515 5.630130 8.051500 38 H 8.048932 10.296143 5.840144 3.485179 9.094976 39 H 6.754384 8.761903 4.896956 3.491822 7.609249 40 H 5.265083 7.289658 2.530518 5.645073 6.338372 41 H 4.246770 4.433978 4.981728 10.765581 4.576818 42 H 7.139662 6.120698 8.316649 14.963495 7.094927 43 H 6.725048 6.033453 7.465380 14.723797 6.964423 44 H 3.254243 3.991853 4.060804 10.947147 4.131031 45 H 2.499825 4.197284 2.755133 9.187701 3.744079 46 H 5.718941 6.941556 2.999231 9.644718 6.709057 47 H 6.704358 7.905607 3.481857 10.560054 7.780253 48 H 6.143378 6.902179 4.185080 11.329629 7.007859 11 12 13 14 15 11 C 0.000000 12 C 2.537357 0.000000 13 C 3.346682 1.559933 0.000000 14 C 4.779117 2.557271 1.572496 0.000000 15 C 5.859370 3.935788 2.573492 1.539805 0.000000 16 C 5.446950 2.963801 2.527622 1.507331 2.495366 17 C 7.194811 4.745261 4.817071 3.928550 4.719592 18 C 6.673398 4.362899 4.280594 3.682473 4.377673 19 C 10.402092 8.964666 8.949732 8.934420 9.280000 20 C 7.393383 5.345945 5.294480 4.943623 5.501779 21 C 8.360813 6.365926 6.527301 6.157192 6.802376 22 C 9.247480 7.452582 7.597293 7.355018 7.912931 23 C 9.278465 7.671955 7.648537 7.557511 7.953450 24 C 8.412175 6.847292 6.626900 6.609059 6.878134 25 C 7.431653 5.649034 5.372221 5.247003 5.569381 26 C 3.231347 2.525811 1.528677 2.549688 3.021437 27 C 3.605505 3.585426 2.539668 3.643303 3.702106 28 C 4.251126 4.721506 3.811767 4.790253 4.701023 29 C 4.575817 5.086732 4.359203 5.147992 5.144582 30 C 4.279553 4.402612 3.855606 4.440820 4.677069 31 C 3.613676 3.124406 2.567414 3.139175 3.643760 32 H 3.136296 4.466810 5.250682 6.672273 7.683457 33 H 1.078920 2.874575 3.513414 4.823151 5.835043 34 H 4.328098 2.656063 1.943057 2.533462 3.127624 35 H 4.905494 2.758037 2.171634 1.091055 2.156850 36 H 8.105365 5.692882 5.871209 4.963928 5.722770 37 H 8.581307 6.497920 6.807502 6.323676 7.089852 38 H 10.069362 8.299625 8.550478 8.284562 8.895246 39 H 8.678884 7.320151 6.975998 7.082943 7.209042 40 H 6.902903 5.187221 4.672281 4.624074 4.787382 41 H 3.887789 3.822607 2.733727 3.888870 3.858520 42 H 5.400634 6.131113 5.440812 6.198887 6.110789 43 H 4.941351 5.080421 4.700683 5.110155 5.385353 44 H 2.772101 1.089814 2.191765 2.813076 4.238310 45 H 3.326153 1.088593 2.179432 2.753121 4.194887 46 H 6.038216 4.237720 2.799752 2.172990 1.090386 47 H 6.816579 4.727367 3.523516 2.175090 1.091930 48 H 5.821562 4.255266 2.829983 2.176578 1.091392 16 17 18 19 20 16 C 0.000000 17 C 2.443524 0.000000 18 C 2.236375 1.371103 0.000000 19 C 7.751364 6.623897 5.709961 0.000000 20 C 3.602759 2.539906 1.471983 4.238093 0.000000 21 C 4.732475 3.039652 2.506981 3.721998 1.403532 22 C 5.988381 4.417525 3.779766 2.454758 2.427199 23 C 6.338289 5.219219 4.280266 1.429716 2.808382 24 C 5.548740 4.948763 3.769104 2.455959 2.426650 25 C 4.164052 3.766739 2.490437 3.724315 1.402980 26 C 3.876153 6.254098 5.775776 10.325359 6.785587 27 C 4.896629 7.263871 6.590400 10.574479 7.408755 28 C 6.149891 8.554937 7.942339 11.912738 8.788896 29 C 6.599465 9.007775 8.583576 12.957208 9.581013 30 C 5.885543 8.221932 7.982105 12.764761 9.115821 31 C 4.539274 6.855255 6.623916 11.516905 7.781311 32 H 6.803536 7.934042 7.085912 8.969527 7.189994 33 H 5.707587 7.607625 7.210403 11.301404 8.076726 34 H 2.502498 4.247086 3.230891 7.118826 3.821628 35 H 2.118144 4.266542 4.336602 9.814390 5.707232 36 H 3.500908 1.078103 2.210227 6.616872 2.939753 37 H 4.841100 2.756050 2.732282 4.584739 2.161260 38 H 6.875957 5.081605 4.652457 2.673251 3.408856 39 H 6.187452 5.885141 4.636730 2.675864 3.407955 40 H 3.783204 4.034720 2.689529 4.595786 2.150415 41 H 4.924066 7.177227 6.326970 9.823314 6.958647 42 H 7.663935 10.075323 9.660151 13.974361 10.651163 43 H 6.523299 8.770972 8.673790 13.650081 9.882721 44 H 3.350239 5.058569 4.954735 9.856919 6.081771 45 H 2.558102 3.882526 3.503697 8.101558 4.444440 46 H 2.776918 4.844470 4.220354 8.588984 5.108487 47 H 2.710396 4.550278 4.437343 9.459312 5.615593 48 H 3.446040 5.748043 5.428602 10.252817 6.544472 21 22 23 24 25 21 C 0.000000 22 C 1.386109 0.000000 23 C 2.415050 1.403033 0.000000 24 C 2.787243 2.423808 1.401786 0.000000 25 C 2.413688 2.788878 2.415970 1.387315 0.000000 26 C 8.043986 9.089142 9.063239 7.967108 6.756305 27 C 8.724206 9.635487 9.411267 8.204811 7.120131 28 C 10.106501 11.018836 10.772676 9.546010 8.484129 29 C 10.862389 11.874325 11.754660 10.581877 9.438636 30 C 10.333072 11.445176 11.487478 10.407342 9.175213 31 C 8.975196 10.110758 10.211820 9.181360 7.918099 32 H 7.914731 8.375816 8.166641 7.454792 6.939149 33 H 9.083017 10.051957 10.128659 9.233666 8.173054 34 H 5.136482 6.021912 5.871797 4.760160 3.583135 35 H 6.810133 8.080541 8.413849 7.552827 6.176874 36 H 2.942351 4.263087 5.284142 5.287301 4.288497 37 H 1.083222 2.132049 3.390430 3.870163 3.400598 38 H 2.147256 1.082904 2.155478 3.404145 3.871735 39 H 3.870171 3.404466 2.154480 1.082938 2.147476 40 H 3.393889 3.870749 3.396334 2.142364 1.081877 41 H 8.290966 9.087175 8.731388 7.474412 6.491941 42 H 11.938856 12.939541 12.791595 11.599013 10.477468 43 H 11.053526 12.218068 12.343980 11.309657 10.044486 44 H 7.021501 8.188771 8.533716 7.778511 6.540823 45 H 5.365447 6.470225 6.791473 6.087640 4.900007 46 H 6.474072 7.455646 7.325753 6.154764 4.926595 47 H 6.832020 7.980879 8.118941 7.131676 5.820566 48 H 7.858345 8.956060 8.948922 7.824279 6.544297 26 27 28 29 30 26 C 0.000000 27 C 1.397121 0.000000 28 C 2.407994 1.385011 0.000000 29 C 2.830845 2.431800 1.385524 0.000000 30 C 2.447377 2.789265 2.381266 1.392369 0.000000 31 C 1.394901 2.378091 2.716571 2.393712 1.384113 32 H 5.653788 5.630124 6.433788 7.190484 7.208930 33 H 3.008354 3.461347 3.841614 3.862089 3.448122 34 H 3.210477 3.615362 4.999423 5.891057 5.654263 35 H 2.767654 4.051351 5.007518 5.068401 4.111945 36 H 7.302693 8.335272 9.621117 10.042337 9.210791 37 H 8.333497 9.153605 10.521207 11.163355 10.510407 38 H 10.057238 10.647775 12.032160 12.858059 12.383664 39 H 8.200492 8.255658 9.545173 10.672943 10.638720 40 H 5.955694 6.206249 7.548024 8.550367 8.377159 41 H 2.148875 1.080173 2.143894 3.403244 3.869258 42 H 3.912594 3.404279 2.144929 1.082043 2.166764 43 H 3.411301 3.871053 3.378838 2.165958 1.082419 44 H 2.760966 4.005290 4.942579 5.006439 4.075467 45 H 3.467493 4.481897 5.704288 6.138503 5.443826 46 H 3.357058 3.708621 4.797409 5.503104 5.272782 47 H 4.024384 4.760369 5.678999 6.002667 5.437208 48 H 2.680776 3.216396 3.965734 4.286323 3.894122 31 32 33 34 35 31 C 0.000000 32 H 6.487354 0.000000 33 H 2.988365 4.165045 0.000000 34 H 4.454908 5.011220 4.879686 0.000000 35 H 2.838803 7.155089 4.755100 3.530991 0.000000 36 H 7.846746 8.716600 8.529401 5.282574 5.209494 37 H 9.131284 8.326553 9.248237 5.661962 6.823655 38 H 11.034916 9.097413 10.884138 7.038321 8.947928 39 H 9.487486 7.551160 9.516647 5.043646 8.089642 40 H 7.177265 6.618783 7.594594 2.815752 5.636733 41 H 3.366048 5.291554 4.022463 3.171323 4.536080 42 H 3.387951 7.957919 4.627565 6.941004 6.076225 43 H 2.133413 7.989918 3.991146 6.574596 4.579649 44 H 2.836373 5.160583 2.761458 3.640707 2.569595 45 H 4.123372 4.587650 3.828627 2.536855 3.062381 46 H 4.281439 7.471176 6.163210 2.700258 3.062559 47 H 4.446353 8.642663 6.763446 3.950092 2.511134 48 H 3.094566 7.915788 5.630832 3.777859 2.479956 36 37 38 39 40 36 H 0.000000 37 H 2.332468 0.000000 38 H 4.726464 2.456708 0.000000 39 H 6.298212 4.953036 4.297617 0.000000 40 H 4.757061 4.296172 4.953608 2.471743 0.000000 41 H 8.250314 8.831102 10.121016 7.423713 5.535338 42 H 11.106177 12.245270 13.927949 11.649461 9.569194 43 H 9.709752 11.147322 13.125047 11.593603 9.287739 44 H 5.936761 7.009052 8.980949 8.312139 6.125327 45 H 4.779479 5.452707 7.277874 6.670294 4.609500 46 H 5.859300 6.918627 8.484056 6.369317 4.036092 47 H 5.449017 7.035416 8.918446 7.533273 5.144466 48 H 6.749522 8.147025 9.948252 8.079582 5.699306 41 42 43 44 45 41 H 0.000000 42 H 4.283584 0.000000 43 H 4.951154 2.529427 0.000000 44 H 4.484922 6.004664 4.550564 0.000000 45 H 4.551204 7.193907 6.095227 1.770698 0.000000 46 H 3.556670 6.460490 6.101889 4.775218 4.409939 47 H 4.937575 6.920731 6.012047 4.914690 4.847443 48 H 3.576290 5.186605 4.590345 4.436587 4.751794 46 47 48 46 H 0.000000 47 H 1.774252 0.000000 48 H 1.771040 1.771232 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): 0.2310939 0.0719138 0.0651639 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 3114.9790441920 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9206355992 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= 0.000435 0.000109 -0.000126 Rot= 1.000000 -0.000003 0.000016 -0.000002 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. SCF Done: E(RB3LYP) = -1795.86098965 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0034 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 0.000009285 -0.000032447 -0.000002913 2 9 0.000037126 -0.000000838 0.000028277 3 9 0.000011289 -0.000000669 0.000001120 4 8 0.000001431 0.000105319 0.000014196 5 7 -0.000088422 0.000002431 -0.000055440 6 7 0.000051045 -0.000018259 0.000009214 7 7 -0.000020658 0.000012818 0.000011177 8 7 -0.000064307 -0.000030391 0.000031345 9 7 -0.000004937 0.000000575 0.000000504 10 6 -0.000014031 0.000007801 0.000010615 11 6 0.000038649 -0.000044866 0.000002136 12 6 0.000004737 -0.000089751 -0.000017586 13 6 0.000074198 0.000044238 0.000006702 14 6 -0.000019690 0.000048755 -0.000011111 15 6 0.000020161 0.000057004 0.000025058 16 6 0.000048084 0.000018146 -0.000006667 17 6 0.000029605 0.000004471 -0.000002826 18 6 0.000021335 -0.000014590 -0.000010054 19 6 -0.000000482 0.000007583 -0.000010778 20 6 -0.000002791 -0.000011570 0.000003293 21 6 -0.000000312 -0.000002763 -0.000000822 22 6 -0.000015803 0.000008436 -0.000010185 23 6 0.000014735 -0.000011078 0.000004619 24 6 -0.000003936 0.000002996 0.000001433 25 6 -0.000005903 0.000010971 0.000011465 26 6 -0.000032679 -0.000029024 0.000019155 27 6 0.000032899 0.000006730 -0.000037689 28 6 -0.000015249 0.000004927 0.000027376 29 6 0.000011084 -0.000006160 0.000002943 30 6 -0.000008890 -0.000007522 0.000015806 31 6 -0.000020412 -0.000014592 -0.000009096 32 1 0.000001924 0.000001015 0.000001326 33 1 0.000014256 0.000005801 -0.000005125 34 1 -0.000022346 -0.000031831 0.000001005 35 1 0.000000241 -0.000006619 -0.000018190 36 1 -0.000013367 0.000017026 -0.000007387 37 1 0.000001691 -0.000003808 0.000010156 38 1 -0.000006712 0.000002126 0.000001258 39 1 0.000001664 0.000000462 -0.000004894 40 1 0.000007406 0.000000622 -0.000004386 41 1 -0.000013259 0.000006549 0.000004071 42 1 -0.000012389 0.000006123 0.000002362 43 1 0.000006524 0.000000967 -0.000006505 44 1 -0.000046559 -0.000012919 -0.000017532 45 1 0.000015981 0.000009062 -0.000006602 46 1 -0.000001958 -0.000006454 0.000000752 47 1 -0.000016722 -0.000017993 0.000003924 48 1 -0.000003537 0.000001191 -0.000005499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105319 RMS 0.000023936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148805 RMS 0.000020435 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.19D-06 DEPred=-3.02D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.5886D-01 4.0603D-02 Trust test= 1.05D+00 RLast= 1.35D-02 DXMaxT set to 2.13D-01 ITU= 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00279 0.00468 0.00752 0.00909 Eigenvalues --- 0.01006 0.01090 0.01218 0.01310 0.01575 Eigenvalues --- 0.01691 0.01691 0.01729 0.01761 0.01944 Eigenvalues --- 0.02049 0.02057 0.02117 0.02123 0.02138 Eigenvalues --- 0.02158 0.02159 0.02160 0.02188 0.02195 Eigenvalues --- 0.02202 0.02208 0.02228 0.02236 0.02252 Eigenvalues --- 0.02268 0.02285 0.02322 0.02381 0.02422 Eigenvalues --- 0.02540 0.02772 0.03000 0.04385 0.04713 Eigenvalues --- 0.05154 0.05481 0.05527 0.05560 0.05812 Eigenvalues --- 0.06381 0.07203 0.08205 0.09652 0.12814 Eigenvalues --- 0.15694 0.15976 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16029 0.16475 0.17339 Eigenvalues --- 0.18889 0.19444 0.21137 0.21999 0.22397 Eigenvalues --- 0.22907 0.22964 0.23356 0.23523 0.23688 Eigenvalues --- 0.23975 0.24316 0.24552 0.24737 0.24943 Eigenvalues --- 0.24999 0.25000 0.25000 0.25049 0.25625 Eigenvalues --- 0.25783 0.27109 0.28180 0.29389 0.29520 Eigenvalues --- 0.30352 0.32098 0.32954 0.34539 0.34656 Eigenvalues --- 0.34747 0.34760 0.35012 0.35166 0.35347 Eigenvalues --- 0.35597 0.35642 0.35648 0.35675 0.35726 Eigenvalues --- 0.35781 0.35840 0.36095 0.36167 0.36241 Eigenvalues --- 0.36841 0.39588 0.40984 0.41477 0.42156 Eigenvalues --- 0.42703 0.43341 0.45150 0.45183 0.45232 Eigenvalues --- 0.46384 0.46431 0.46676 0.46794 0.47766 Eigenvalues --- 0.47905 0.47968 0.48452 0.49393 0.50563 Eigenvalues --- 0.51178 0.53082 0.53198 0.54275 0.57941 Eigenvalues --- 0.61490 0.64070 1.30571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.00971706D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.01095 -0.09076 0.02888 0.05093 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160189 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30989 -0.00002 -0.00001 -0.00004 -0.00005 3.30984 R2 3.26644 -0.00001 -0.00001 -0.00008 -0.00009 3.26635 R3 2.58681 -0.00002 -0.00000 -0.00004 -0.00004 2.58677 R4 2.55709 0.00001 -0.00000 0.00002 0.00002 2.55711 R5 2.66820 -0.00005 0.00002 -0.00021 -0.00019 2.66801 R6 1.83801 0.00002 -0.00000 0.00002 0.00002 1.83802 R7 2.56771 0.00005 -0.00001 0.00014 0.00013 2.56784 R8 2.55692 -0.00000 0.00001 -0.00001 -0.00001 2.55691 R9 2.73855 -0.00003 -0.00000 -0.00011 -0.00011 2.73844 R10 2.49798 -0.00001 -0.00000 -0.00004 -0.00004 2.49795 R11 2.57563 -0.00001 -0.00000 -0.00003 -0.00003 2.57560 R12 2.49400 -0.00001 -0.00001 -0.00002 -0.00002 2.49397 R13 2.45909 -0.00000 0.00001 -0.00001 -0.00001 2.45909 R14 2.61360 -0.00001 0.00000 -0.00004 -0.00003 2.61357 R15 2.18396 -0.00000 0.00000 -0.00000 -0.00000 2.18395 R16 2.03930 0.00000 -0.00000 0.00001 0.00001 2.03931 R17 2.03886 -0.00000 0.00000 -0.00000 -0.00000 2.03886 R18 2.94785 -0.00015 0.00003 -0.00075 -0.00073 2.94712 R19 2.05945 0.00003 0.00000 0.00009 0.00009 2.05955 R20 2.05714 -0.00001 0.00000 -0.00003 -0.00002 2.05712 R21 2.97159 -0.00002 0.00002 -0.00014 -0.00012 2.97146 R22 2.88878 -0.00006 0.00001 -0.00029 -0.00028 2.88850 R23 2.90981 -0.00005 0.00001 -0.00024 -0.00023 2.90958 R24 2.84844 0.00001 -0.00000 0.00005 0.00005 2.84849 R25 2.06180 0.00000 0.00001 0.00001 0.00002 2.06182 R26 2.06053 0.00000 -0.00000 0.00001 0.00001 2.06054 R27 2.06345 0.00003 -0.00000 0.00009 0.00009 2.06354 R28 2.06243 0.00001 -0.00000 0.00002 0.00002 2.06245 R29 2.59101 -0.00001 0.00000 -0.00004 -0.00004 2.59097 R30 2.03732 -0.00000 -0.00000 -0.00001 -0.00001 2.03731 R31 2.78164 -0.00001 0.00001 -0.00004 -0.00003 2.78162 R32 2.70177 -0.00001 0.00000 -0.00004 -0.00004 2.70174 R33 2.65229 -0.00000 0.00000 -0.00000 0.00000 2.65229 R34 2.65125 -0.00001 0.00000 -0.00004 -0.00003 2.65121 R35 2.61937 -0.00002 0.00000 -0.00005 -0.00004 2.61932 R36 2.04699 0.00000 0.00000 0.00000 0.00000 2.04700 R37 2.65135 0.00001 -0.00000 0.00004 0.00004 2.65138 R38 2.04639 0.00000 -0.00000 0.00001 0.00001 2.04640 R39 2.64899 -0.00000 -0.00000 -0.00001 -0.00001 2.64898 R40 2.62165 -0.00001 0.00000 -0.00003 -0.00003 2.62162 R41 2.04646 0.00000 -0.00000 0.00001 0.00001 2.04647 R42 2.04445 0.00001 -0.00000 0.00003 0.00002 2.04447 R43 2.64018 0.00001 0.00001 0.00001 0.00001 2.64019 R44 2.63598 -0.00004 -0.00000 -0.00008 -0.00009 2.63589 R45 2.61729 -0.00002 0.00001 -0.00006 -0.00006 2.61723 R46 2.04123 -0.00001 0.00000 -0.00002 -0.00002 2.04121 R47 2.61826 0.00001 0.00000 0.00002 0.00003 2.61829 R48 2.63120 -0.00000 0.00000 -0.00000 -0.00000 2.63120 R49 2.04477 -0.00000 0.00000 -0.00001 -0.00001 2.04476 R50 2.61560 -0.00002 0.00000 -0.00006 -0.00006 2.61554 R51 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A1 1.55679 0.00001 -0.00000 0.00006 0.00006 1.55685 A2 1.88002 -0.00001 0.00002 -0.00014 -0.00011 1.87991 A3 1.90907 -0.00002 0.00000 -0.00010 -0.00010 1.90898 A4 2.10794 -0.00003 -0.00001 -0.00019 -0.00020 2.10775 A5 2.26444 0.00006 -0.00000 0.00028 0.00028 2.26472 A6 1.78998 0.00001 -0.00000 0.00007 0.00007 1.79005 A7 1.79240 0.00001 0.00000 0.00006 0.00006 1.79246 A8 1.96881 0.00003 -0.00002 0.00011 0.00009 1.96891 A9 2.00670 -0.00000 0.00000 -0.00006 -0.00006 2.00664 A10 2.12425 0.00000 -0.00000 0.00003 0.00003 2.12428 A11 2.15221 0.00000 -0.00000 0.00003 0.00003 2.15224 A12 1.92660 0.00001 -0.00000 0.00003 0.00002 1.92662 A13 2.14585 0.00001 0.00000 0.00013 0.00013 2.14598 A14 2.21074 -0.00002 0.00000 -0.00016 -0.00016 2.21058 A15 1.96600 -0.00006 0.00003 -0.00043 -0.00041 1.96559 A16 1.90594 0.00006 -0.00003 0.00052 0.00048 1.90642 A17 1.85506 -0.00000 0.00001 -0.00015 -0.00014 1.85492 A18 1.92608 -0.00002 -0.00001 -0.00021 -0.00022 1.92586 A19 1.91045 0.00003 0.00001 0.00020 0.00022 1.91066 A20 1.89802 -0.00000 -0.00000 0.00010 0.00009 1.89812 A21 1.91634 -0.00002 0.00003 -0.00004 -0.00001 1.91633 A22 1.92705 0.00004 -0.00002 0.00060 0.00057 1.92763 A23 1.86450 0.00002 0.00003 0.00013 0.00017 1.86467 A24 1.91024 -0.00002 -0.00001 -0.00038 -0.00040 1.90984 A25 1.91502 0.00001 -0.00002 0.00002 0.00000 1.91502 A26 1.93028 -0.00004 -0.00000 -0.00032 -0.00032 1.92997 A27 1.94699 0.00000 0.00000 0.00001 0.00002 1.94701 A28 1.92497 0.00003 -0.00002 0.00027 0.00025 1.92522 A29 1.88266 -0.00001 0.00001 -0.00004 -0.00003 1.88263 A30 1.91898 -0.00002 0.00000 -0.00012 -0.00012 1.91886 A31 1.90137 -0.00000 -0.00001 -0.00023 -0.00023 1.90113 A32 1.88741 0.00000 0.00002 0.00010 0.00012 1.88753 A33 1.92413 0.00001 0.00002 0.00007 0.00009 1.92422 A34 1.92543 0.00000 -0.00001 -0.00006 -0.00007 1.92536 A35 1.92805 -0.00000 0.00000 0.00002 0.00003 1.92807 A36 1.89862 -0.00001 -0.00000 -0.00008 -0.00008 1.89854 A37 1.89426 0.00000 -0.00000 0.00007 0.00007 1.89432 A38 1.89259 -0.00000 -0.00001 -0.00003 -0.00003 1.89256 A39 1.98054 -0.00003 0.00001 -0.00011 -0.00010 1.98044 A40 2.13701 -0.00004 0.00002 -0.00023 -0.00022 2.13679 A41 2.16563 0.00006 -0.00003 0.00035 0.00032 2.16595 A42 1.93064 0.00000 0.00000 0.00001 0.00001 1.93065 A43 2.10841 -0.00002 -0.00001 -0.00018 -0.00019 2.10822 A44 2.24382 0.00002 0.00001 0.00017 0.00018 2.24400 A45 1.98790 -0.00001 0.00001 -0.00006 -0.00006 1.98784 A46 2.08629 0.00002 -0.00000 0.00007 0.00007 2.08636 A47 2.20891 -0.00000 -0.00001 -0.00001 -0.00001 2.20890 A48 2.11756 0.00000 0.00000 0.00004 0.00004 2.11760 A49 2.09496 -0.00001 0.00001 -0.00006 -0.00005 2.09491 A50 2.07066 0.00000 -0.00001 0.00002 0.00002 2.07068 A51 2.11069 -0.00000 0.00001 -0.00003 -0.00002 2.11066 A52 2.09722 0.00001 -0.00000 0.00011 0.00011 2.09733 A53 2.07508 -0.00001 -0.00000 -0.00008 -0.00008 2.07500 A54 2.09377 0.00000 0.00000 0.00002 0.00002 2.09379 A55 2.10045 -0.00001 0.00000 -0.00006 -0.00006 2.10039 A56 2.08892 0.00001 -0.00000 0.00004 0.00004 2.08896 A57 2.09650 0.00000 0.00000 0.00002 0.00002 2.09652 A58 2.09973 -0.00000 0.00000 -0.00001 -0.00001 2.09972 A59 2.08695 -0.00000 -0.00001 -0.00001 -0.00002 2.08693 A60 2.09515 -0.00000 0.00000 -0.00001 -0.00001 2.09514 A61 2.08907 0.00001 -0.00000 0.00004 0.00004 2.08911 A62 2.09897 -0.00000 0.00000 -0.00003 -0.00003 2.09893 A63 2.10907 0.00000 0.00000 0.00001 0.00001 2.10908 A64 2.08212 0.00000 -0.00001 0.00003 0.00003 2.08215 A65 2.09198 -0.00001 0.00000 -0.00004 -0.00004 2.09194 A66 2.10127 0.00008 0.00003 0.00019 0.00022 2.10148 A67 2.14293 -0.00010 -0.00002 -0.00029 -0.00031 2.14262 A68 2.03861 0.00002 -0.00000 0.00009 0.00009 2.03870 A69 2.09237 -0.00002 0.00000 -0.00008 -0.00008 2.09229 A70 2.09050 -0.00000 0.00000 -0.00006 -0.00006 2.09044 A71 2.10027 0.00002 -0.00000 0.00014 0.00014 2.10041 A72 2.06929 -0.00001 0.00000 -0.00004 -0.00004 2.06925 A73 2.07166 0.00001 0.00000 0.00004 0.00004 2.07170 A74 2.14224 -0.00000 -0.00000 -0.00000 -0.00000 2.14223 A75 2.05969 0.00000 0.00000 0.00004 0.00004 2.05973 A76 2.09865 0.00001 -0.00000 0.00010 0.00010 2.09875 A77 2.12485 -0.00002 0.00000 -0.00015 -0.00014 2.12470 A78 2.07894 -0.00001 0.00000 -0.00005 -0.00005 2.07890 A79 2.12295 -0.00000 0.00000 -0.00005 -0.00005 2.12290 A80 2.08129 0.00001 -0.00000 0.00010 0.00010 2.08138 A81 2.08376 -0.00005 -0.00002 -0.00015 -0.00017 2.08359 A82 2.04488 0.00004 0.00002 0.00015 0.00017 2.04505 A83 2.15452 0.00001 0.00000 -0.00001 -0.00000 2.15451 A84 3.13983 -0.00001 -0.00000 -0.00034 -0.00034 3.13949 A85 3.14449 0.00000 0.00000 0.00025 0.00025 3.14474 D1 -0.00244 0.00002 0.00004 0.00085 0.00089 -0.00155 D2 -3.14137 0.00000 0.00005 -0.00018 -0.00013 -3.14150 D3 0.00901 -0.00001 -0.00005 -0.00064 -0.00069 0.00832 D4 -3.10817 -0.00001 -0.00000 -0.00063 -0.00063 -3.10880 D5 1.21043 0.00001 -0.00007 0.00185 0.00178 1.21221 D6 -0.89735 0.00002 -0.00006 0.00197 0.00191 -0.89544 D7 -2.99720 0.00003 -0.00006 0.00194 0.00187 -2.99533 D8 0.00460 0.00002 0.00004 0.00068 0.00071 0.00531 D9 3.08885 0.00001 -0.00014 0.00062 0.00048 3.08933 D10 -0.00623 -0.00002 -0.00005 -0.00072 -0.00077 -0.00700 D11 3.13539 -0.00001 0.00007 -0.00039 -0.00033 3.13506 D12 -3.08375 -0.00001 0.00015 -0.00064 -0.00049 -3.08423 D13 0.05787 -0.00000 0.00027 -0.00031 -0.00004 0.05783 D14 -1.65156 -0.00001 -0.00007 -0.00072 -0.00078 -1.65234 D15 2.48516 0.00001 -0.00005 -0.00052 -0.00057 2.48459 D16 0.44048 -0.00001 -0.00003 -0.00081 -0.00085 0.43964 D17 1.41968 -0.00002 -0.00029 -0.00080 -0.00109 1.41858 D18 -0.72679 0.00000 -0.00027 -0.00061 -0.00088 -0.72767 D19 -2.77147 -0.00002 -0.00025 -0.00090 -0.00116 -2.77263 D20 -0.00165 -0.00001 -0.00001 -0.00044 -0.00045 -0.00210 D21 3.13322 -0.00000 -0.00003 -0.00004 -0.00007 3.13315 D22 -0.00194 -0.00000 -0.00001 0.00002 0.00001 -0.00193 D23 -3.13668 -0.00001 0.00000 -0.00038 -0.00038 -3.13707 D24 0.00482 0.00001 0.00004 0.00042 0.00046 0.00528 D25 -3.13680 0.00000 -0.00009 0.00008 -0.00001 -3.13681 D26 -0.00487 -0.00001 -0.00002 -0.00082 -0.00084 -0.00570 D27 3.13401 0.00000 -0.00003 0.00023 0.00020 3.13421 D28 0.01219 0.00000 -0.00002 0.00031 0.00029 0.01248 D29 3.14120 0.00000 -0.00001 0.00038 0.00037 3.14157 D30 0.93725 -0.00002 0.00013 -0.00133 -0.00120 0.93604 D31 3.05516 0.00001 0.00011 -0.00086 -0.00075 3.05441 D32 -1.10695 -0.00004 0.00009 -0.00149 -0.00140 -1.10835 D33 3.07242 -0.00000 0.00010 -0.00113 -0.00103 3.07139 D34 -1.09286 0.00003 0.00008 -0.00066 -0.00058 -1.09344 D35 1.02821 -0.00002 0.00006 -0.00128 -0.00122 1.02699 D36 -1.12248 0.00000 0.00009 -0.00101 -0.00092 -1.12339 D37 0.99543 0.00003 0.00007 -0.00054 -0.00047 0.99497 D38 3.11651 -0.00002 0.00005 -0.00116 -0.00111 3.11539 D39 -1.03572 -0.00001 -0.00041 -0.00042 -0.00084 -1.03655 D40 1.10217 -0.00002 -0.00043 -0.00038 -0.00080 1.10136 D41 -3.12322 -0.00001 -0.00041 -0.00013 -0.00054 -3.12376 D42 3.13605 -0.00001 -0.00043 -0.00051 -0.00093 3.13511 D43 -1.00926 -0.00001 -0.00044 -0.00046 -0.00090 -1.01016 D44 1.04855 0.00000 -0.00043 -0.00021 -0.00064 1.04791 D45 1.02420 0.00001 -0.00039 -0.00009 -0.00047 1.02373 D46 -3.12110 0.00001 -0.00040 -0.00004 -0.00044 -3.12154 D47 -1.06330 0.00002 -0.00039 0.00021 -0.00018 -1.06348 D48 -0.03072 0.00002 0.00007 0.00034 0.00041 -0.03032 D49 3.14144 0.00002 0.00003 0.00048 0.00052 -3.14123 D50 2.04569 0.00001 0.00011 0.00038 0.00049 2.04618 D51 -1.06534 0.00002 0.00007 0.00053 0.00060 -1.06474 D52 -2.12850 -0.00003 0.00008 -0.00029 -0.00021 -2.12870 D53 1.04366 -0.00002 0.00004 -0.00014 -0.00010 1.04357 D54 1.01806 0.00001 0.00007 -0.00012 -0.00005 1.01800 D55 3.11537 0.00001 0.00007 -0.00021 -0.00014 3.11522 D56 -1.07550 0.00001 0.00005 -0.00026 -0.00021 -1.07571 D57 -1.12326 -0.00001 0.00009 -0.00039 -0.00030 -1.12356 D58 0.97405 -0.00001 0.00009 -0.00048 -0.00039 0.97366 D59 3.06637 -0.00001 0.00008 -0.00054 -0.00046 3.06591 D60 3.09446 0.00000 0.00007 -0.00030 -0.00023 3.09423 D61 -1.09142 -0.00000 0.00008 -0.00039 -0.00032 -1.09174 D62 1.00090 -0.00000 0.00006 -0.00045 -0.00039 1.00051 D63 2.30886 0.00000 -0.00013 0.00011 -0.00003 2.30884 D64 -0.82978 -0.00001 -0.00012 -0.00104 -0.00115 -0.83093 D65 -1.82007 0.00001 -0.00014 0.00022 0.00008 -1.81999 D66 1.32448 -0.00000 -0.00013 -0.00092 -0.00105 1.32343 D67 0.25399 -0.00000 -0.00014 -0.00006 -0.00020 0.25379 D68 -2.88465 -0.00002 -0.00012 -0.00120 -0.00133 -2.88598 D69 -0.01375 0.00001 0.00006 0.00033 0.00039 -0.01336 D70 3.14148 0.00001 0.00004 0.00026 0.00030 -3.14141 D71 3.10103 0.00001 -0.00000 0.00032 0.00032 3.10135 D72 -0.02692 0.00000 -0.00002 0.00024 0.00022 -0.02670 D73 2.85479 0.00001 0.00009 0.00074 0.00083 2.85561 D74 -0.28714 0.00001 0.00008 0.00090 0.00098 -0.28616 D75 -0.30114 0.00001 0.00011 0.00082 0.00092 -0.30021 D76 2.84012 0.00001 0.00010 0.00097 0.00107 2.84120 D77 3.12801 0.00000 0.00000 0.00002 0.00002 3.12803 D78 -0.03481 0.00000 0.00001 0.00007 0.00008 -0.03474 D79 -0.01325 -0.00000 0.00001 -0.00013 -0.00012 -0.01338 D80 3.10711 -0.00000 0.00002 -0.00009 -0.00007 3.10704 D81 -3.13002 -0.00000 0.00000 -0.00003 -0.00003 -3.13005 D82 0.00594 0.00000 -0.00001 0.00002 0.00001 0.00595 D83 0.01125 0.00000 -0.00001 0.00012 0.00011 0.01136 D84 -3.13598 0.00000 -0.00002 0.00017 0.00016 -3.13582 D85 0.00602 0.00000 -0.00000 0.00006 0.00005 0.00608 D86 3.13699 0.00000 0.00000 0.00004 0.00004 3.13703 D87 -3.11460 -0.00000 -0.00001 0.00001 -0.00000 -3.11460 D88 0.01637 -0.00000 -0.00001 -0.00000 -0.00001 0.01635 D89 -3.14131 -0.00000 -0.00000 -0.00003 -0.00003 -3.14135 D90 0.00342 0.00000 -0.00000 0.00003 0.00003 0.00344 D91 0.01083 -0.00000 -0.00001 -0.00002 -0.00002 0.01081 D92 -3.12762 0.00000 -0.00001 0.00005 0.00004 -3.12758 D93 3.13935 0.00000 0.00000 0.00002 0.00002 3.13937 D94 -0.00152 0.00000 0.00000 0.00001 0.00001 -0.00151 D95 -0.00539 -0.00000 0.00001 -0.00004 -0.00004 -0.00543 D96 3.13693 -0.00000 0.00001 -0.00005 -0.00005 3.13688 D97 -0.00205 -0.00000 0.00000 -0.00004 -0.00004 -0.00208 D98 -3.13798 -0.00000 0.00001 -0.00009 -0.00008 -3.13805 D99 3.13881 -0.00000 0.00000 -0.00002 -0.00002 3.13879 D100 0.00288 -0.00000 0.00001 -0.00007 -0.00007 0.00282 D101 -3.11486 0.00000 -0.00004 0.00005 0.00001 -3.11486 D102 0.01676 0.00000 -0.00002 0.00002 -0.00000 0.01676 D103 -0.00206 -0.00000 -0.00001 -0.00010 -0.00010 -0.00217 D104 3.12956 -0.00000 0.00001 -0.00012 -0.00011 3.12944 D105 -0.02058 0.00002 -0.00003 0.00079 0.00076 -0.01982 D106 3.11242 0.00000 0.00004 0.00004 0.00008 3.11250 D107 -3.13263 0.00002 -0.00006 0.00093 0.00087 -3.13176 D108 0.00037 0.00000 0.00000 0.00018 0.00018 0.00055 D109 -3.14086 -0.00000 0.00001 -0.00011 -0.00009 -3.14095 D110 0.00297 -0.00000 0.00001 -0.00008 -0.00007 0.00290 D111 0.01076 -0.00000 -0.00000 -0.00008 -0.00008 0.01068 D112 -3.12859 -0.00000 -0.00001 -0.00006 -0.00006 -3.12866 D113 -3.14135 0.00000 -0.00001 0.00021 0.00020 -3.14115 D114 -0.00166 0.00000 -0.00001 0.00002 0.00001 -0.00165 D115 -0.00199 0.00000 -0.00001 0.00018 0.00017 -0.00182 D116 3.13770 -0.00000 -0.00000 -0.00001 -0.00001 3.13769 D117 0.00023 -0.00000 -0.00000 -0.00010 -0.00010 0.00013 D118 3.14128 -0.00001 0.00002 -0.00038 -0.00036 3.14091 D119 -3.13943 0.00000 -0.00000 0.00010 0.00009 -3.13934 D120 0.00162 -0.00000 0.00002 -0.00019 -0.00017 0.00144 D121 3.13373 -0.00002 0.00007 -0.00082 -0.00075 3.13298 D122 0.00055 -0.00000 0.00000 -0.00009 -0.00008 0.00047 D123 -0.00733 -0.00001 0.00005 -0.00054 -0.00049 -0.00783 D124 -3.14051 0.00000 -0.00002 0.00019 0.00018 -3.14033 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006354 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in Energy=-5.047484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970175 8.008583 6.698341 2 9 0 -2.033418 10.788983 2.801505 3 9 0 2.405886 9.469511 -0.048983 4 8 0 1.098830 8.412285 4.445005 5 7 0 1.097596 11.199623 5.086769 6 7 0 2.088830 10.994736 5.993372 7 7 0 2.701263 12.574751 4.491832 8 7 0 -0.502302 7.343482 6.488906 9 7 0 3.743391 4.189301 11.998287 10 6 0 3.022643 11.841052 5.594569 11 6 0 1.489125 12.142653 4.198981 12 6 0 -0.115555 10.407861 5.123226 13 6 0 -0.056460 9.175551 4.169229 14 6 0 -1.350222 8.302779 4.361547 15 6 0 -1.346898 7.074205 3.433525 16 6 0 -1.475219 7.862020 5.797593 17 6 0 -2.182122 7.316094 8.072050 18 6 0 -0.871873 7.032192 7.784792 19 6 0 2.969792 4.673670 11.289365 20 6 0 0.116816 6.436448 8.698178 21 6 0 -0.090954 6.416432 10.086102 22 6 0 0.838142 5.839035 10.937352 23 6 0 2.009356 5.270388 10.414423 24 6 0 2.232270 5.295041 9.030698 25 6 0 1.295423 5.873126 8.186459 26 6 0 0.061414 9.649645 2.720873 27 6 0 1.190980 9.331898 1.962529 28 6 0 1.300875 9.793873 0.661502 29 6 0 0.328335 10.575642 0.059239 30 6 0 -0.802478 10.901295 0.803486 31 6 0 -0.910349 10.436540 2.102736 32 1 0 3.961921 11.936952 6.117198 33 1 0 0.869092 12.470301 3.379059 34 1 0 0.976371 7.993731 5.314399 35 1 0 -2.213061 8.925711 4.120938 36 1 0 -2.723009 7.139553 8.987786 37 1 0 -0.976936 6.872792 10.510538 38 1 0 0.670166 5.832643 12.007134 39 1 0 3.137645 4.860622 8.625302 40 1 0 1.468948 5.887594 7.118675 41 1 0 1.978601 8.734473 2.397832 42 1 0 0.457432 10.917775 -0.959138 43 1 0 -1.597790 11.508922 0.391304 44 1 0 -0.965579 11.041700 4.871212 45 1 0 -0.226220 10.066252 6.150877 46 1 0 -0.465920 6.460331 3.623227 47 1 0 -2.240019 6.469053 3.602468 48 1 0 -1.333943 7.385908 2.387662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877855 0.000000 3 F 8.750013 5.438171 0.000000 4 O 4.668758 4.261545 4.798130 0.000000 5 N 5.415410 3.897987 5.575021 2.860265 0.000000 6 N 5.916723 5.217593 6.239943 3.169636 1.358842 7 N 7.608139 5.335107 5.508971 4.460504 2.194692 8 N 2.564492 5.273777 7.464687 2.807756 4.404031 9 N 9.367406 12.708584 13.221431 9.048722 10.193818 10 C 7.198611 5.871270 6.152583 4.096217 2.091673 11 C 6.574397 4.024136 5.102091 3.758790 1.353059 12 C 4.048009 3.035431 5.830087 2.432496 1.449121 13 C 4.030876 2.895202 4.893145 1.411851 2.504116 14 C 2.858567 3.013586 5.909517 2.452920 3.861278 15 C 3.763923 3.830188 5.652322 2.965660 5.072262 16 C 1.751491 4.225546 7.199267 2.959394 4.273669 17 C 1.728480 6.313613 9.572784 5.012159 5.894934 18 C 2.556675 6.347898 8.834719 4.116127 5.340938 19 C 8.214764 11.596246 12.323807 8.020162 9.195943 20 C 4.000059 7.637985 9.536883 4.791426 6.057395 21 C 4.722476 8.715373 10.875452 6.100901 7.020321 22 C 6.097494 9.946851 11.676375 6.988572 7.939304 23 C 6.789897 10.235010 11.281521 6.806946 8.023155 24 C 6.314161 9.337148 9.994846 5.659547 7.190699 25 C 4.996999 8.015271 9.054812 4.525976 6.165938 26 C 5.263446 2.385983 3.633331 2.362186 3.012237 27 C 6.441606 3.636443 2.353957 2.648937 3.641153 28 C 7.607401 4.085017 1.353162 4.032928 4.647628 29 C 7.845231 3.625385 2.356152 4.950629 5.124176 30 C 6.914913 2.349449 3.615288 4.803208 4.695296 31 C 5.590835 1.368860 4.069700 3.690614 3.676764 32 H 7.988977 6.946635 6.821385 4.839090 3.132059 33 H 6.757554 3.403669 4.808113 4.201966 2.140820 34 H 4.182193 4.815278 5.743457 0.972640 3.216249 35 H 2.838547 2.290188 6.246490 3.367083 4.130855 36 H 2.461272 7.215535 10.648824 6.071503 6.804346 37 H 4.449255 8.711022 11.388148 6.593143 7.241714 38 H 6.794857 10.798994 12.711785 8.001506 8.768045 39 H 7.136407 9.787848 9.849901 5.852005 7.540951 40 H 4.937720 7.411352 8.067422 3.695885 5.699491 41 H 6.596339 4.525513 2.590320 2.251382 3.752802 42 H 8.879689 4.512578 2.592744 5.991129 6.086234 43 H 7.342652 2.552872 4.514695 5.770045 5.422930 44 H 4.068981 2.342612 6.168215 3.370054 2.080408 45 H 3.473184 3.873834 6.761830 2.720545 2.041897 46 H 4.257312 4.676484 5.548653 2.633228 5.200714 47 H 3.533796 4.398412 6.627237 3.953977 5.976715 48 H 4.652627 3.498779 4.925947 3.347312 5.267067 6 7 8 9 10 6 N 0.000000 7 N 2.264099 0.000000 8 N 4.504572 6.451147 0.000000 9 N 9.225536 11.302595 7.637280 0.000000 10 C 1.321856 1.362949 5.783875 10.003818 0.000000 11 C 2.212962 1.319753 5.678167 11.365153 2.095306 12 C 2.441493 3.609506 3.377140 10.041335 3.482024 13 C 3.352492 4.389039 2.989340 10.029741 4.314785 14 C 4.662249 5.889079 2.482917 10.059095 5.758617 15 C 5.807547 6.911123 3.181384 10.372504 6.818052 16 C 4.749177 6.431006 1.301293 8.897829 6.008717 17 C 6.007856 8.019905 2.308439 7.765557 7.328215 18 C 5.260864 7.370945 1.383042 6.865583 6.564256 19 C 8.293341 10.426199 6.498287 1.155698 9.154499 20 C 5.655334 7.877275 2.467165 5.393740 6.876479 21 C 6.516346 8.775946 3.737439 4.828950 7.700316 22 C 7.251786 9.507145 4.883526 3.505378 8.327159 23 C 7.233267 9.429185 5.100571 2.585392 8.211660 24 C 6.460065 8.591591 4.258486 3.508950 7.435182 25 C 5.627611 7.780644 2.876708 4.832995 6.731814 26 C 4.077860 4.319878 4.453565 11.377290 4.672181 27 C 4.451838 4.381143 5.225810 11.561900 4.779389 28 C 5.521937 4.936172 6.573774 12.880210 5.611647 29 C 6.203944 5.410647 7.244131 13.963840 6.284938 30 C 5.941659 5.355422 6.713579 13.821699 6.202353 31 C 4.944058 4.829437 5.382564 12.593936 5.443710 32 H 2.100375 2.153569 6.416184 9.729392 1.079157 33 H 3.240322 2.146164 6.151109 12.293399 3.153129 34 H 3.271788 4.963629 1.997189 8.173399 4.366647 35 H 5.127684 6.132180 3.322261 10.952877 6.171176 36 H 6.854395 8.898185 3.349257 7.718901 8.162752 37 H 6.840623 9.070077 4.076807 5.629920 8.052763 38 H 8.051405 10.298598 5.840218 3.485019 9.097038 39 H 6.756805 8.762636 4.896733 3.492080 7.610845 40 H 5.266256 7.289511 2.530226 5.645166 6.338811 41 H 4.248394 4.433374 4.982632 10.767628 4.578208 42 H 7.141763 6.123187 8.316851 14.965452 7.098156 43 H 6.725974 6.035907 7.465370 14.725051 6.966541 44 H 3.254360 3.992480 4.063050 10.951026 4.131359 45 H 2.499269 4.197040 2.757528 9.191767 3.743595 46 H 5.718843 6.940580 2.998899 9.644558 6.708831 47 H 6.703519 7.904858 3.480778 10.558799 7.779618 48 H 6.143302 6.901776 4.184929 11.329684 7.008025 11 12 13 14 15 11 C 0.000000 12 C 2.537465 0.000000 13 C 3.345656 1.559549 0.000000 14 C 4.778384 2.556546 1.572431 0.000000 15 C 5.858167 3.935043 2.573353 1.539685 0.000000 16 C 5.446716 2.963910 2.527807 1.507355 2.495182 17 C 7.195442 4.746081 4.817472 3.928541 4.719324 18 C 6.674516 4.364755 4.281493 3.682637 4.377321 19 C 10.404404 8.967808 8.951060 8.934630 9.279579 20 C 7.395051 5.348495 5.295667 4.943861 5.501433 21 C 8.363281 6.368850 6.528654 6.157483 6.801973 22 C 9.250136 7.455720 7.598694 7.355283 7.912487 23 C 9.280645 7.675001 7.649859 7.557742 7.953057 24 C 8.413533 6.849931 6.628011 6.609214 6.877805 25 C 7.432663 5.651379 5.373243 5.247152 5.569096 26 C 3.230829 2.525374 1.528527 2.549231 3.020614 27 C 3.604296 3.585350 2.539699 3.643087 3.701599 28 C 4.250408 4.721254 3.811670 4.789782 4.700150 29 C 4.576071 5.086174 4.358938 5.147166 5.143178 30 C 4.280397 4.401761 3.855251 4.439833 4.675481 31 C 3.614214 3.123441 2.567024 3.138256 3.642372 32 H 3.136333 4.466756 5.250458 6.671461 7.683226 33 H 1.078919 2.874945 3.512320 4.822746 5.833647 34 H 4.326734 2.656478 1.942898 2.533076 3.127426 35 H 4.905201 2.756970 2.171562 1.091067 2.156583 36 H 8.105907 5.693459 5.871479 4.963841 5.722566 37 H 8.584209 6.500909 6.808978 6.324104 7.089538 38 H 10.072446 8.302900 8.551946 8.284838 8.894761 39 H 8.679741 7.322548 6.976927 7.083008 7.208718 40 H 6.902955 5.188957 4.672982 4.624131 4.787208 41 H 3.885797 3.822760 2.733838 3.888908 3.858510 42 H 5.401010 6.130537 5.440549 6.198024 6.109348 43 H 4.942577 5.079415 4.700323 5.109157 5.383752 44 H 2.773006 1.089864 2.191299 2.812366 4.237142 45 H 3.326221 1.088581 2.179242 2.752257 4.194314 46 H 6.036760 4.237422 2.799678 2.172952 1.090390 47 H 6.815576 4.726549 3.523390 2.174969 1.091978 48 H 5.820414 4.254408 2.829976 2.176498 1.091402 16 17 18 19 20 16 C 0.000000 17 C 2.443543 0.000000 18 C 2.236426 1.371084 0.000000 19 C 7.751339 6.623876 5.709907 0.000000 20 C 3.602808 2.539868 1.471968 4.238055 0.000000 21 C 4.732571 3.039536 2.506995 3.721992 1.403532 22 C 5.988425 4.417426 3.779737 2.454775 2.427162 23 C 6.338291 5.219206 4.280232 1.429697 2.808362 24 C 5.548678 4.948790 3.769042 2.455935 2.426629 25 C 4.163994 3.766772 2.490370 3.724275 1.402962 26 C 3.875958 6.254119 5.776276 10.326570 6.786448 27 C 4.896618 7.264126 6.591112 10.576064 7.409887 28 C 6.149649 8.554933 7.942857 11.914413 8.789907 29 C 6.598883 9.007341 8.583747 12.958638 9.581698 30 C 5.884801 8.221260 7.982068 12.765853 9.116256 31 C 4.538634 6.854728 6.623958 11.517826 7.781752 32 H 6.802184 7.932404 7.085415 8.971672 7.190399 33 H 5.708008 7.609200 7.212106 11.303687 8.078758 34 H 2.502222 4.247341 3.231626 7.120165 3.822817 35 H 2.118259 4.266510 4.336822 9.814691 5.707529 36 H 3.500895 1.078099 2.210300 6.617086 2.939870 37 H 4.841355 2.755942 2.732424 4.584688 2.161328 38 H 6.876005 5.081443 4.652415 2.673329 3.408807 39 H 6.187313 5.885181 4.636637 2.675884 3.407924 40 H 3.783085 4.034829 2.689471 4.595737 2.150426 41 H 4.924269 7.177755 6.327899 9.825067 6.959995 42 H 7.663301 10.074805 9.660285 13.975930 10.651857 43 H 6.522491 8.770127 8.673624 13.651052 9.883018 44 H 3.350863 5.060186 4.957205 9.860610 6.084866 45 H 2.558017 3.883276 3.506005 8.105461 4.447684 46 H 2.776920 4.844554 4.220243 8.588710 5.108354 47 H 2.709954 4.549505 4.436303 9.458008 5.614445 48 H 3.445907 5.747743 5.428411 10.252741 6.544371 21 22 23 24 25 21 C 0.000000 22 C 1.386086 0.000000 23 C 2.415060 1.403052 0.000000 24 C 2.787251 2.423810 1.401782 0.000000 25 C 2.413684 2.788849 2.415950 1.387301 0.000000 26 C 8.045091 9.090357 9.064385 7.968004 6.757034 27 C 8.725580 9.637013 9.412763 8.206065 7.121188 28 C 10.107789 11.020343 10.774197 9.547273 8.485121 29 C 10.863371 11.875550 11.755908 10.582854 9.439313 30 C 10.333791 11.446107 11.488413 10.408016 9.175619 31 C 8.975902 10.111613 10.212636 9.181924 7.918451 32 H 7.915437 8.377140 8.168337 7.456216 6.939888 33 H 9.086004 10.054971 10.130908 9.234914 8.174080 34 H 5.137724 6.023240 5.873150 4.761417 3.584340 35 H 6.810507 8.080898 8.414163 7.553044 6.177071 36 H 2.942264 4.263092 5.284350 5.287614 4.288795 37 H 1.083224 2.131979 3.390409 3.870172 3.400631 38 H 2.147202 1.082908 2.155525 3.404167 3.871710 39 H 3.870185 3.404494 2.154506 1.082944 2.147447 40 H 3.393905 3.870732 3.396312 2.142338 1.081889 41 H 8.292520 9.088873 8.733073 7.475891 6.493246 42 H 11.939856 12.940827 12.792940 11.600086 10.478199 43 H 11.054101 12.218860 12.344786 11.310209 10.044767 44 H 7.025180 8.192630 8.537298 7.781494 6.543482 45 H 5.368937 6.473992 6.795288 6.091141 4.903193 46 H 6.473893 7.455402 7.325524 6.154582 4.926483 47 H 6.830722 7.979506 8.117679 7.130593 5.819576 48 H 7.858174 8.955891 8.948853 7.824291 6.544321 26 27 28 29 30 26 C 0.000000 27 C 1.397129 0.000000 28 C 2.407919 1.384980 0.000000 29 C 2.830727 2.431783 1.385538 0.000000 30 C 2.447307 2.789312 2.381309 1.392369 0.000000 31 C 1.394855 2.378125 2.716558 2.393652 1.384083 32 H 5.655153 5.632556 6.437280 7.194093 7.211631 33 H 3.006935 3.458286 3.838596 3.860487 3.448116 34 H 3.210230 3.615491 4.999527 5.890919 5.653899 35 H 2.767219 4.051076 5.006911 5.067383 4.110739 36 H 7.302586 8.335461 9.621022 10.041731 9.209881 37 H 8.334745 9.155082 10.522578 11.164430 10.511239 38 H 10.058565 10.649418 12.033806 12.859435 12.384734 39 H 8.201233 8.256776 9.546351 10.673852 10.639319 40 H 5.956076 6.206959 7.548665 8.550698 8.377242 41 H 2.148838 1.080163 2.143941 3.403278 3.869297 42 H 3.912475 3.404297 2.145000 1.082040 2.166676 43 H 3.411270 3.871101 3.378855 2.165927 1.082417 44 H 2.759800 4.004324 4.941209 5.004649 4.073416 45 H 3.467164 4.482186 5.704336 6.138002 5.442790 46 H 3.356195 3.707982 4.796445 5.501694 5.271278 47 H 4.023676 4.759941 5.678172 6.001249 5.435586 48 H 2.680029 3.216031 3.964869 4.284755 3.892302 31 32 33 34 35 31 C 0.000000 32 H 6.488925 0.000000 33 H 2.988578 4.165027 0.000000 34 H 4.454414 5.010687 4.878189 0.000000 35 H 2.837746 7.154232 4.755437 3.530639 0.000000 36 H 7.846003 8.714562 8.530995 5.282878 5.209281 37 H 9.132134 8.327032 9.251915 5.663195 6.824183 38 H 11.035895 9.098878 10.887688 7.039656 8.948304 39 H 9.487939 7.552779 9.517175 5.044755 8.089765 40 H 7.177298 6.619109 7.594511 2.816710 5.636823 41 H 3.366029 5.293686 4.018735 3.171676 4.536045 42 H 3.387844 7.962078 4.625987 6.940936 6.075115 43 H 2.133444 7.992463 3.992047 6.574173 4.578397 44 H 2.834384 5.160834 2.762868 3.641113 2.568373 45 H 4.122207 4.587066 3.829117 2.537965 3.060886 46 H 4.280145 7.471214 6.161300 2.700293 3.062403 47 H 4.445016 8.642097 6.762505 3.949749 2.510917 48 H 3.093052 7.916288 5.629147 3.777935 2.479534 36 37 38 39 40 36 H 0.000000 37 H 2.332104 0.000000 38 H 4.726322 2.456553 0.000000 39 H 6.298586 4.953051 4.297681 0.000000 40 H 4.757465 4.296242 4.953595 2.471669 0.000000 41 H 8.250842 8.832727 10.122811 7.425058 5.536319 42 H 11.105469 12.246337 13.929394 11.650499 9.569584 43 H 9.708605 11.148008 13.125977 11.594092 9.287720 44 H 5.938138 7.012982 8.985060 8.314768 6.127220 45 H 4.779914 5.456043 7.281669 6.673601 4.612094 46 H 5.859546 6.918549 8.483783 6.369106 4.036075 47 H 5.448348 7.034189 8.916984 7.532276 5.143757 48 H 6.749210 8.146893 9.948031 8.079624 5.699441 41 42 43 44 45 41 H 0.000000 42 H 4.283691 0.000000 43 H 4.951192 2.529246 0.000000 44 H 4.484318 6.002775 4.548359 0.000000 45 H 4.551947 7.193384 6.093865 1.770788 0.000000 46 H 3.556543 6.459059 6.100388 4.774523 4.410118 47 H 4.937614 6.919221 6.010351 4.913554 4.846609 48 H 3.576546 5.184995 4.588498 4.434923 4.751114 46 47 48 46 H 0.000000 47 H 1.774242 0.000000 48 H 1.771095 1.771257 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): 0.2311374 0.0718930 0.0651561 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 3114.9815782271 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9231669386 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.001742 0.000317 -0.000307 Rot= 1.000000 -0.000013 -0.000024 0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86098988 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0034 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 -0.000004661 0.000046821 0.000014813 2 9 -0.000021215 -0.000000835 -0.000038113 3 9 -0.000001419 0.000004558 -0.000001986 4 8 -0.000036032 -0.000007978 0.000045920 5 7 0.000023104 0.000024192 -0.000039703 6 7 -0.000020656 0.000032161 0.000063360 7 7 0.000018866 0.000004566 -0.000022917 8 7 0.000015172 0.000059792 -0.000028739 9 7 0.000009874 0.000003769 -0.000006817 10 6 -0.000014466 -0.000025260 -0.000028181 11 6 -0.000008342 0.000023110 0.000045518 12 6 0.000006037 -0.000000495 0.000011745 13 6 -0.000016247 0.000009255 -0.000008223 14 6 -0.000002054 -0.000031757 0.000000781 15 6 -0.000013264 -0.000016422 -0.000003857 16 6 -0.000006637 -0.000057413 -0.000007841 17 6 -0.000013728 -0.000021043 -0.000010487 18 6 0.000016076 -0.000006058 -0.000007501 19 6 -0.000022262 -0.000004880 0.000016448 20 6 -0.000000110 0.000011984 -0.000008253 21 6 -0.000005489 -0.000007603 -0.000003808 22 6 0.000001902 0.000001335 0.000002612 23 6 0.000016447 0.000000765 -0.000007746 24 6 0.000002194 -0.000001857 0.000007276 25 6 0.000001039 0.000003712 -0.000006651 26 6 0.000006034 -0.000011294 -0.000025474 27 6 -0.000005453 -0.000004923 -0.000003027 28 6 -0.000000753 0.000002723 -0.000002495 29 6 0.000011904 -0.000002910 -0.000002262 30 6 -0.000010919 0.000003498 0.000001675 31 6 0.000009950 0.000030019 -0.000004176 32 1 -0.000004847 0.000002441 0.000001377 33 1 0.000001909 0.000001689 0.000002994 34 1 0.000014853 -0.000030810 0.000001248 35 1 0.000016556 -0.000008067 0.000019370 36 1 -0.000004623 -0.000000156 -0.000002636 37 1 0.000000091 -0.000005074 0.000000630 38 1 0.000000497 -0.000001276 -0.000000414 39 1 0.000000301 0.000001595 0.000001146 40 1 -0.000000718 0.000000214 0.000004218 41 1 -0.000002190 0.000001493 0.000000737 42 1 -0.000000725 -0.000001280 -0.000000345 43 1 0.000002174 -0.000001495 -0.000004199 44 1 0.000021699 0.000005830 0.000038532 45 1 0.000007452 -0.000003315 0.000004173 46 1 0.000002919 -0.000006164 -0.000002130 47 1 0.000009096 -0.000009208 -0.000007645 48 1 0.000000666 -0.000007950 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063360 RMS 0.000016832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092060 RMS 0.000018619 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.30D-07 DEPred=-5.05D-07 R= 4.56D-01 Trust test= 4.56D-01 RLast= 7.03D-03 DXMaxT set to 2.13D-01 ITU= 0 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00283 0.00438 0.00664 0.00906 Eigenvalues --- 0.00951 0.01090 0.01185 0.01337 0.01581 Eigenvalues --- 0.01684 0.01691 0.01739 0.01762 0.01928 Eigenvalues --- 0.02050 0.02058 0.02117 0.02122 0.02135 Eigenvalues --- 0.02158 0.02159 0.02160 0.02188 0.02195 Eigenvalues --- 0.02209 0.02228 0.02234 0.02251 0.02267 Eigenvalues --- 0.02279 0.02284 0.02353 0.02387 0.02434 Eigenvalues --- 0.02542 0.02747 0.03300 0.04389 0.04754 Eigenvalues --- 0.05178 0.05473 0.05539 0.05562 0.05918 Eigenvalues --- 0.06770 0.07273 0.08201 0.09723 0.12942 Eigenvalues --- 0.15452 0.15978 0.15994 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16018 0.16036 0.16682 0.17373 Eigenvalues --- 0.19110 0.19564 0.21329 0.21999 0.22418 Eigenvalues --- 0.22809 0.22963 0.23472 0.23613 0.23663 Eigenvalues --- 0.23945 0.24253 0.24618 0.24718 0.24942 Eigenvalues --- 0.24999 0.25000 0.25011 0.25104 0.25682 Eigenvalues --- 0.26115 0.27753 0.28452 0.29520 0.29583 Eigenvalues --- 0.31883 0.32474 0.33820 0.34545 0.34689 Eigenvalues --- 0.34749 0.35013 0.35131 0.35319 0.35597 Eigenvalues --- 0.35642 0.35648 0.35675 0.35724 0.35776 Eigenvalues --- 0.35845 0.36095 0.36161 0.36239 0.36384 Eigenvalues --- 0.36755 0.40108 0.40987 0.41484 0.42157 Eigenvalues --- 0.42779 0.44305 0.45138 0.45186 0.45215 Eigenvalues --- 0.46311 0.46429 0.46668 0.46779 0.47899 Eigenvalues --- 0.47923 0.48255 0.49112 0.49343 0.50462 Eigenvalues --- 0.51164 0.53122 0.53223 0.54279 0.57909 Eigenvalues --- 0.61522 0.64245 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.80832301D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92427 0.27801 -0.23332 0.01349 0.01755 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057398 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30984 0.00001 -0.00003 0.00000 -0.00002 3.30982 R2 3.26635 0.00000 -0.00005 0.00004 -0.00001 3.26634 R3 2.58677 -0.00000 -0.00001 -0.00000 -0.00001 2.58676 R4 2.55711 -0.00000 -0.00000 -0.00000 -0.00000 2.55710 R5 2.66801 0.00001 -0.00002 0.00005 0.00003 2.66804 R6 1.83802 0.00001 -0.00002 0.00004 0.00002 1.83804 R7 2.56784 0.00001 0.00001 -0.00000 0.00000 2.56784 R8 2.55691 -0.00000 0.00001 0.00000 0.00001 2.55692 R9 2.73844 0.00004 -0.00006 0.00010 0.00004 2.73848 R10 2.49795 -0.00000 -0.00002 0.00001 -0.00001 2.49794 R11 2.57560 0.00000 -0.00000 -0.00000 -0.00000 2.57560 R12 2.49397 -0.00000 -0.00002 0.00001 -0.00001 2.49396 R13 2.45909 -0.00003 0.00003 -0.00003 -0.00001 2.45908 R14 2.61357 -0.00001 -0.00000 -0.00001 -0.00001 2.61356 R15 2.18395 0.00000 0.00000 -0.00000 0.00000 2.18395 R16 2.03931 -0.00000 0.00000 -0.00001 -0.00000 2.03931 R17 2.03886 -0.00000 0.00002 -0.00002 -0.00000 2.03886 R18 2.94712 0.00009 -0.00006 0.00022 0.00015 2.94727 R19 2.05955 -0.00002 -0.00000 -0.00001 -0.00002 2.05953 R20 2.05712 0.00000 0.00002 -0.00001 0.00001 2.05713 R21 2.97146 0.00001 0.00003 0.00005 0.00008 2.97154 R22 2.88850 0.00008 -0.00010 0.00022 0.00012 2.88862 R23 2.90958 0.00004 -0.00004 0.00010 0.00006 2.90965 R24 2.84849 -0.00005 0.00001 -0.00006 -0.00004 2.84844 R25 2.06182 -0.00002 0.00004 -0.00006 -0.00002 2.06180 R26 2.06054 0.00000 -0.00000 0.00000 0.00000 2.06054 R27 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R28 2.06245 -0.00000 0.00000 -0.00001 -0.00001 2.06244 R29 2.59097 0.00002 0.00000 0.00002 0.00002 2.59100 R30 2.03731 0.00000 -0.00000 0.00000 -0.00000 2.03731 R31 2.78162 0.00000 0.00003 -0.00001 0.00002 2.78163 R32 2.70174 -0.00000 0.00001 -0.00001 -0.00000 2.70174 R33 2.65229 0.00000 0.00000 0.00000 0.00000 2.65230 R34 2.65121 0.00000 -0.00001 0.00001 0.00001 2.65122 R35 2.61932 0.00000 -0.00001 0.00001 0.00000 2.61932 R36 2.04700 -0.00000 0.00000 -0.00000 -0.00000 2.04699 R37 2.65138 -0.00000 0.00000 -0.00000 -0.00000 2.65138 R38 2.04640 -0.00000 -0.00000 -0.00000 -0.00000 2.04640 R39 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R40 2.62162 0.00001 -0.00000 0.00001 0.00001 2.62163 R41 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R42 2.04447 -0.00000 0.00000 -0.00001 -0.00001 2.04447 R43 2.64019 0.00001 0.00000 0.00001 0.00002 2.64021 R44 2.63589 0.00006 0.00001 0.00004 0.00005 2.63594 R45 2.61723 0.00000 0.00000 0.00001 0.00001 2.61724 R46 2.04121 -0.00000 0.00003 -0.00003 -0.00000 2.04121 R47 2.61829 -0.00002 0.00001 -0.00002 -0.00001 2.61827 R48 2.63120 -0.00000 0.00001 -0.00001 -0.00000 2.63119 R49 2.04476 -0.00000 0.00000 -0.00000 0.00000 2.04476 R50 2.61554 0.00001 0.00000 0.00001 0.00001 2.61555 R51 2.04547 -0.00000 0.00000 -0.00000 0.00000 2.04547 A1 1.55685 -0.00002 0.00001 -0.00003 -0.00002 1.55682 A2 1.87991 0.00005 0.00000 0.00017 0.00017 1.88008 A3 1.90898 0.00000 0.00003 -0.00003 -0.00000 1.90897 A4 2.10775 -0.00002 -0.00004 -0.00004 -0.00007 2.10767 A5 2.26472 0.00002 -0.00001 0.00008 0.00007 2.26478 A6 1.79005 -0.00001 0.00000 -0.00003 -0.00003 1.79002 A7 1.79246 -0.00002 0.00005 -0.00009 -0.00004 1.79242 A8 1.96891 -0.00001 -0.00004 0.00002 -0.00002 1.96889 A9 2.00664 0.00002 -0.00003 0.00007 0.00005 2.00669 A10 2.12428 -0.00001 0.00001 -0.00003 -0.00002 2.12426 A11 2.15224 -0.00001 0.00002 -0.00004 -0.00003 2.15221 A12 1.92662 0.00001 -0.00005 0.00008 0.00003 1.92665 A13 2.14598 -0.00000 0.00004 -0.00003 0.00000 2.14599 A14 2.21058 -0.00001 0.00001 -0.00004 -0.00003 2.21055 A15 1.96559 0.00006 -0.00010 0.00027 0.00017 1.96576 A16 1.90642 -0.00004 -0.00008 0.00000 -0.00007 1.90635 A17 1.85492 -0.00002 0.00008 -0.00018 -0.00010 1.85482 A18 1.92586 0.00001 -0.00003 0.00011 0.00008 1.92594 A19 1.91066 -0.00002 0.00012 -0.00015 -0.00003 1.91064 A20 1.89812 -0.00000 0.00001 -0.00008 -0.00007 1.89805 A21 1.91633 -0.00001 0.00012 -0.00018 -0.00006 1.91627 A22 1.92763 -0.00004 0.00006 -0.00027 -0.00021 1.92742 A23 1.86467 0.00001 -0.00028 0.00031 0.00002 1.86469 A24 1.90984 0.00002 -0.00002 0.00006 0.00004 1.90988 A25 1.91502 0.00002 0.00000 0.00014 0.00014 1.91517 A26 1.92997 0.00001 0.00011 -0.00005 0.00006 1.93002 A27 1.94701 0.00003 -0.00004 0.00013 0.00009 1.94709 A28 1.92522 -0.00006 -0.00002 -0.00013 -0.00015 1.92507 A29 1.88263 0.00001 0.00009 -0.00005 0.00004 1.88267 A30 1.91886 0.00001 -0.00002 0.00002 -0.00001 1.91885 A31 1.90113 -0.00001 -0.00004 0.00009 0.00005 1.90119 A32 1.88753 0.00001 0.00004 -0.00006 -0.00002 1.88750 A33 1.92422 0.00000 0.00007 -0.00004 0.00003 1.92425 A34 1.92536 0.00002 -0.00008 0.00011 0.00003 1.92540 A35 1.92807 0.00001 0.00001 0.00002 0.00003 1.92810 A36 1.89854 -0.00001 -0.00001 -0.00004 -0.00005 1.89849 A37 1.89432 -0.00001 0.00003 -0.00004 -0.00002 1.89431 A38 1.89256 -0.00001 -0.00002 -0.00002 -0.00004 1.89252 A39 1.98044 0.00003 0.00002 0.00002 0.00004 1.98048 A40 2.13679 0.00003 -0.00002 0.00009 0.00006 2.13685 A41 2.16595 -0.00007 0.00001 -0.00011 -0.00010 2.16585 A42 1.93065 0.00001 -0.00000 0.00002 0.00001 1.93067 A43 2.10822 -0.00001 -0.00004 0.00000 -0.00004 2.10818 A44 2.24400 0.00000 0.00004 -0.00001 0.00003 2.24403 A45 1.98784 -0.00000 0.00002 -0.00003 -0.00001 1.98783 A46 2.08636 -0.00000 -0.00001 0.00001 0.00000 2.08636 A47 2.20890 0.00001 -0.00002 0.00002 0.00001 2.20891 A48 2.11760 0.00000 0.00002 -0.00001 0.00001 2.11761 A49 2.09491 0.00000 -0.00001 0.00002 0.00002 2.09492 A50 2.07068 -0.00001 -0.00001 -0.00001 -0.00002 2.07065 A51 2.11066 0.00000 0.00001 0.00000 0.00001 2.11068 A52 2.09733 0.00000 0.00001 0.00000 0.00001 2.09734 A53 2.07500 -0.00000 -0.00002 -0.00000 -0.00003 2.07498 A54 2.09379 0.00000 0.00000 0.00000 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0.00509 D25 -3.13681 0.00001 -0.00011 0.00009 -0.00002 -3.13682 D26 -0.00570 0.00003 -0.00025 0.00075 0.00050 -0.00521 D27 3.13421 0.00001 -0.00024 0.00019 -0.00005 3.13416 D28 0.01248 -0.00001 0.00011 -0.00034 -0.00023 0.01225 D29 3.14157 -0.00001 0.00005 -0.00024 -0.00019 3.14138 D30 0.93604 0.00002 0.00060 -0.00001 0.00058 0.93662 D31 3.05441 -0.00002 0.00074 -0.00043 0.00031 3.05472 D32 -1.10835 0.00001 0.00087 -0.00037 0.00050 -1.10785 D33 3.07139 0.00002 0.00040 0.00026 0.00066 3.07205 D34 -1.09344 -0.00002 0.00055 -0.00015 0.00040 -1.09304 D35 1.02699 0.00001 0.00067 -0.00009 0.00058 1.02757 D36 -1.12339 0.00002 0.00048 0.00014 0.00062 -1.12278 D37 0.99497 -0.00002 0.00062 -0.00027 0.00035 0.99532 D38 3.11539 0.00001 0.00075 -0.00021 0.00054 3.11593 D39 -1.03655 0.00000 0.00014 -0.00017 -0.00003 -1.03658 D40 1.10136 -0.00000 0.00007 -0.00016 -0.00008 1.10128 D41 -3.12376 -0.00002 0.00016 -0.00033 -0.00017 -3.12393 D42 3.13511 0.00003 -0.00004 0.00019 0.00015 3.13526 D43 -1.01016 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0.00000 0.00015 -0.00021 -0.00006 -1.09180 D62 1.00051 0.00000 0.00008 -0.00015 -0.00007 1.00045 D63 2.30884 -0.00002 -0.00005 -0.00037 -0.00043 2.30841 D64 -0.83093 0.00000 -0.00007 0.00023 0.00017 -0.83076 D65 -1.81999 -0.00001 -0.00014 -0.00029 -0.00042 -1.82041 D66 1.32343 0.00002 -0.00015 0.00032 0.00017 1.32360 D67 0.25379 -0.00000 -0.00017 -0.00021 -0.00038 0.25341 D68 -2.88598 0.00002 -0.00018 0.00040 0.00022 -2.88576 D69 -0.01336 -0.00001 0.00008 -0.00023 -0.00015 -0.01351 D70 -3.14141 -0.00001 0.00015 -0.00033 -0.00018 -3.14159 D71 3.10135 0.00000 -0.00005 0.00014 0.00009 3.10144 D72 -0.02670 0.00000 0.00002 0.00003 0.00005 -0.02665 D73 2.85561 0.00001 0.00029 0.00031 0.00060 2.85622 D74 -0.28616 0.00001 0.00029 0.00027 0.00056 -0.28560 D75 -0.30021 0.00001 0.00022 0.00042 0.00064 -0.29957 D76 2.84120 0.00001 0.00022 0.00037 0.00060 2.84179 D77 3.12803 0.00000 -0.00000 0.00001 0.00001 3.12804 D78 -0.03474 0.00000 0.00002 0.00001 0.00003 -0.03470 D79 -0.01338 0.00000 -0.00000 0.00005 0.00005 -0.01332 D80 3.10704 0.00000 0.00002 0.00006 0.00008 3.10712 D81 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D82 0.00595 0.00000 -0.00001 0.00001 0.00000 0.00595 D83 0.01136 -0.00000 0.00000 -0.00004 -0.00004 0.01132 D84 -3.13582 -0.00000 -0.00001 -0.00003 -0.00004 -3.13587 D85 0.00608 -0.00000 0.00000 -0.00003 -0.00003 0.00604 D86 3.13703 0.00000 0.00000 0.00000 0.00000 3.13704 D87 -3.11460 -0.00000 -0.00002 -0.00004 -0.00006 -3.11466 D88 0.01635 -0.00000 -0.00002 -0.00000 -0.00002 0.01633 D89 -3.14135 0.00000 -0.00002 0.00005 0.00004 -3.14131 D90 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D91 0.01081 0.00000 -0.00002 0.00002 0.00000 0.01081 D92 -3.12758 -0.00000 -0.00000 -0.00003 -0.00004 -3.12762 D93 3.13937 -0.00000 0.00002 -0.00004 -0.00003 3.13935 D94 -0.00151 -0.00000 0.00002 -0.00004 -0.00002 -0.00153 D95 -0.00543 0.00000 0.00000 0.00001 0.00002 -0.00541 D96 3.13688 0.00000 0.00000 0.00002 0.00002 3.13690 D97 -0.00208 0.00000 -0.00000 0.00001 0.00001 -0.00207 D98 -3.13805 0.00000 0.00001 -0.00000 0.00001 -3.13804 D99 3.13879 0.00000 -0.00000 0.00001 0.00000 3.13879 D100 0.00282 0.00000 0.00001 -0.00000 0.00001 0.00283 D101 -3.11486 -0.00000 -0.00019 0.00011 -0.00008 -3.11493 D102 0.01676 -0.00000 -0.00013 0.00007 -0.00006 0.01669 D103 -0.00217 0.00000 -0.00001 0.00003 0.00003 -0.00214 D104 3.12944 0.00000 0.00004 -0.00000 0.00004 3.12949 D105 -0.01982 -0.00001 0.00002 -0.00023 -0.00021 -0.02003 D106 3.11250 0.00000 0.00018 -0.00006 0.00011 3.11261 D107 -3.13176 -0.00002 -0.00016 -0.00015 -0.00032 -3.13208 D108 0.00055 -0.00000 -0.00000 0.00001 0.00001 0.00056 D109 -3.14095 -0.00000 0.00001 -0.00001 0.00001 -3.14095 D110 0.00290 -0.00000 0.00001 -0.00005 -0.00003 0.00287 D111 0.01068 -0.00000 -0.00004 0.00003 -0.00001 0.01067 D112 -3.12866 -0.00000 -0.00004 -0.00001 -0.00004 -3.12870 D113 -3.14115 -0.00000 -0.00001 -0.00003 -0.00004 -3.14119 D114 -0.00165 0.00000 -0.00001 0.00004 0.00003 -0.00162 D115 -0.00182 -0.00000 -0.00001 0.00001 -0.00000 -0.00182 D116 3.13769 0.00000 -0.00001 0.00007 0.00006 3.13775 D117 0.00013 0.00000 -0.00000 0.00004 0.00004 0.00017 D118 3.14091 0.00001 0.00003 0.00007 0.00011 3.14102 D119 -3.13934 -0.00000 0.00000 -0.00003 -0.00003 -3.13937 D120 0.00144 0.00000 0.00004 0.00001 0.00004 0.00148 D121 3.13298 0.00001 0.00016 0.00012 0.00028 3.13325 D122 0.00047 -0.00000 0.00001 -0.00005 -0.00004 0.00043 D123 -0.00783 0.00001 0.00013 0.00008 0.00021 -0.00762 D124 -3.14033 -0.00001 -0.00003 -0.00008 -0.00011 -3.14044 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002261 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-2.296262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970235 8.009321 6.698726 2 9 0 -2.033409 10.789070 2.800836 3 9 0 2.406447 9.468756 -0.048401 4 8 0 1.098298 8.411976 4.445385 5 7 0 1.097310 11.199846 5.087090 6 7 0 2.088390 10.995385 5.993961 7 7 0 2.701185 12.574520 4.491600 8 7 0 -0.502509 7.343743 6.488845 9 7 0 3.744282 4.189260 11.997090 10 6 0 3.022438 11.841175 5.594609 11 6 0 1.488924 12.142596 4.199035 12 6 0 -0.115697 10.407826 5.123602 13 6 0 -0.056750 9.175560 4.169406 14 6 0 -1.350629 8.302856 4.361587 15 6 0 -1.347420 7.074232 3.433574 16 6 0 -1.475566 7.862137 5.797626 17 6 0 -2.182107 7.316518 8.072226 18 6 0 -0.871917 7.032477 7.784779 19 6 0 2.970073 4.673636 11.288838 20 6 0 0.116864 6.436657 8.698030 21 6 0 -0.091037 6.416007 10.085928 22 6 0 0.838146 5.838555 10.937047 23 6 0 2.009579 5.270446 10.414023 24 6 0 2.232608 5.295694 9.030330 25 6 0 1.295678 5.873844 8.186220 26 6 0 0.061451 9.649622 2.721000 27 6 0 1.191107 9.331600 1.962890 28 6 0 1.301357 9.793402 0.661827 29 6 0 0.329075 10.575244 0.059261 30 6 0 -0.801847 10.901154 0.803227 31 6 0 -0.910062 10.436610 2.102530 32 1 0 3.961705 11.937186 6.117231 33 1 0 0.868916 12.470086 3.379033 34 1 0 0.975538 7.993025 5.314554 35 1 0 -2.213425 8.925859 4.121054 36 1 0 -2.722891 7.140107 8.988046 37 1 0 -0.977209 6.871892 10.510474 38 1 0 0.670053 5.831676 12.006806 39 1 0 3.138139 4.861680 8.624851 40 1 0 1.469298 5.888758 7.118461 41 1 0 1.978525 8.734073 2.398415 42 1 0 0.458410 10.917191 -0.959149 43 1 0 -1.597012 11.508776 0.390748 44 1 0 -0.965850 11.041636 4.871990 45 1 0 -0.226043 10.066069 6.151240 46 1 0 -0.466448 6.460319 3.623183 47 1 0 -2.240521 6.469073 3.602598 48 1 0 -1.334573 7.385879 2.387696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878339 0.000000 3 F 8.749993 5.438171 0.000000 4 O 4.668259 4.261772 4.798140 0.000000 5 N 5.414955 3.898345 5.575283 2.860769 0.000000 6 N 5.916329 5.218030 6.240345 3.170547 1.358844 7 N 7.607723 5.335062 5.508562 4.460734 2.194710 8 N 2.564510 5.274025 7.464134 2.807033 4.403847 9 N 9.367511 12.708670 13.219559 9.047697 10.193276 10 C 7.198216 5.871429 6.152348 4.096637 2.091649 11 C 6.573927 4.024154 5.102155 3.759096 1.353064 12 C 4.047497 3.036150 5.830324 2.432525 1.449142 13 C 4.030628 2.895441 4.893179 1.411864 2.504342 14 C 2.858584 3.013866 5.909563 2.452789 3.861517 15 C 3.764192 3.830269 5.652381 2.965613 5.072623 16 C 1.751480 4.225976 7.199116 2.958995 4.273740 17 C 1.728475 6.314134 9.572437 5.011493 5.894561 18 C 2.556692 6.348287 8.834129 4.115376 5.340631 19 C 8.214815 11.596531 12.322493 8.019450 9.195669 20 C 4.000083 7.638329 9.536031 4.790626 6.057073 21 C 4.722453 8.716023 10.874802 6.100339 7.020374 22 C 6.097487 9.947430 11.675530 6.987979 7.939307 23 C 6.789949 10.235310 11.280321 6.806195 8.022857 24 C 6.314247 9.337166 9.993399 5.658586 7.190066 25 C 4.997090 8.015274 9.053518 4.524922 6.165245 26 C 5.263460 2.386033 3.633359 2.362271 3.012404 27 C 6.441532 3.636464 2.353966 2.648982 3.641397 28 C 7.607469 4.085018 1.353160 4.032974 4.647868 29 C 7.845502 3.625367 2.356137 4.950709 5.124391 30 C 6.915310 2.349414 3.615272 4.803319 4.695477 31 C 5.591159 1.368856 4.069703 3.690748 3.676911 32 H 7.988620 6.946800 6.821070 4.839552 3.132031 33 H 6.757061 3.403471 4.808252 4.202140 2.140826 34 H 4.181545 4.815642 5.743394 0.972649 3.217183 35 H 2.838520 2.290619 6.246784 3.367013 4.131006 36 H 2.461239 7.216085 10.648479 6.070825 6.803887 37 H 4.449193 8.711967 11.387830 6.592791 7.242093 38 H 6.794817 10.799738 12.711076 8.001027 8.768253 39 H 7.136514 9.787646 9.848138 5.850939 7.540098 40 H 4.937856 7.411066 8.065888 3.694538 5.698464 41 H 6.596072 4.525546 2.590325 2.251362 3.753072 42 H 8.879998 4.512545 2.592735 5.991206 6.086468 43 H 7.343195 2.552830 4.514667 5.770177 5.423139 44 H 4.068102 2.343747 6.169003 3.370136 2.080368 45 H 3.472829 3.874856 6.761830 2.720265 2.041844 46 H 4.257619 4.676506 5.548400 2.633137 5.201103 47 H 3.534240 4.398646 6.627383 3.953843 5.977043 48 H 4.652854 3.498680 4.926274 3.347510 5.267554 6 7 8 9 10 6 N 0.000000 7 N 2.264128 0.000000 8 N 4.504681 6.450866 0.000000 9 N 9.225122 11.301903 7.637196 0.000000 10 C 1.321851 1.362947 5.783754 10.003232 0.000000 11 C 2.212965 1.319746 5.677854 11.364500 2.095268 12 C 2.441464 3.609544 3.376703 10.040660 3.481986 13 C 3.352967 4.388957 2.988988 10.029141 4.314870 14 C 4.662747 5.889076 2.482828 10.058862 5.758799 15 C 5.808254 6.911135 3.181382 10.372188 6.818319 16 C 4.749481 6.430980 1.301290 8.897763 6.008827 17 C 6.007527 8.019601 2.308437 7.765718 7.327919 18 C 5.260711 7.370639 1.383038 6.865620 6.564025 19 C 8.293226 10.425867 6.498325 1.155699 9.154267 20 C 5.655166 7.876937 2.467170 5.393770 6.876221 21 C 6.516501 8.776120 3.737514 4.829142 7.700528 22 C 7.251903 9.507256 4.883590 3.505637 8.327318 23 C 7.233124 9.428834 5.100605 2.585393 8.211402 24 C 6.459629 8.590747 4.258464 3.508707 7.434470 25 C 5.627128 7.779763 2.876658 4.832827 6.731062 26 C 4.078214 4.319519 4.453290 11.376496 4.672042 27 C 4.452284 4.380781 5.225341 11.560603 4.779239 28 C 5.522304 4.935716 6.573348 12.878761 5.611402 29 C 6.204223 5.410143 7.243873 13.962672 6.284653 30 C 5.941891 5.354949 6.713496 13.820977 6.202107 31 C 4.944308 4.829018 5.382535 12.593436 5.443526 32 H 2.100356 2.153551 6.416153 9.728842 1.079155 33 H 3.240325 2.146141 6.150702 12.292710 3.153087 34 H 3.273255 4.964394 1.996284 8.172567 4.367665 35 H 5.127995 6.132163 3.322162 10.952698 6.171280 36 H 6.853914 8.897835 3.349264 7.719208 8.162369 37 H 6.841051 9.070688 4.076945 5.630188 8.053365 38 H 8.051700 10.299017 5.840303 3.485471 9.097477 39 H 6.756174 8.761426 4.896680 3.491641 7.609804 40 H 5.265493 7.288165 2.530104 5.644897 6.337637 41 H 4.248948 4.433136 4.981985 10.766049 4.578154 42 H 7.142037 6.122699 8.316581 14.964162 7.097868 43 H 6.726199 6.035503 7.465401 14.724534 6.966345 44 H 3.254127 3.992690 4.062428 10.950227 4.131330 45 H 2.498992 4.197069 2.757076 9.190991 3.743457 46 H 5.719668 6.940569 2.998959 9.644183 6.709132 47 H 6.704147 7.904888 3.480827 10.558547 7.779867 48 H 6.144132 6.901865 4.184917 11.329325 7.008388 11 12 13 14 15 11 C 0.000000 12 C 2.537529 0.000000 13 C 3.345637 1.559630 0.000000 14 C 4.778398 2.556683 1.572472 0.000000 15 C 5.858250 3.935250 2.573491 1.539719 0.000000 16 C 5.446652 2.963796 2.527690 1.507332 2.495186 17 C 7.195075 4.745590 4.817176 3.928494 4.719375 18 C 6.674163 4.364255 4.281147 3.682564 4.377309 19 C 10.404061 8.967333 8.950714 8.934569 9.279481 20 C 7.394677 5.347973 5.295297 4.943782 5.501375 21 C 8.363349 6.368666 6.528517 6.157504 6.801880 22 C 9.250149 7.455481 7.598513 7.355283 7.912376 23 C 9.280281 7.674505 7.649501 7.557678 7.952971 24 C 8.412761 6.849157 6.627450 6.609067 6.877752 25 C 7.431839 5.650540 5.372632 5.246986 5.569070 26 C 3.230663 2.525619 1.528590 2.549368 3.020814 27 C 3.604266 3.585540 2.539727 3.643142 3.701721 28 C 4.250380 4.721545 3.811731 4.789883 4.700264 29 C 4.575977 5.086590 4.359045 5.147345 5.143317 30 C 4.280224 4.402251 3.855387 4.440072 4.675651 31 C 3.613980 3.123895 2.567171 3.138526 3.642602 32 H 3.136290 4.466704 5.250579 6.671697 7.683563 33 H 1.078917 2.875047 3.512186 4.822614 5.833555 34 H 4.327458 2.656788 1.943031 2.532824 3.127043 35 H 4.905188 2.757136 2.171621 1.091057 2.156645 36 H 8.105487 5.692924 5.871172 4.963790 5.722624 37 H 8.584661 6.501033 6.809058 6.324233 7.089465 38 H 10.072714 8.302835 8.551879 8.284882 8.894630 39 H 8.678681 7.321607 6.976235 7.082807 7.208674 40 H 6.901734 5.187837 4.672132 4.623875 4.787237 41 H 3.885868 3.822808 2.733801 3.888863 3.858566 42 H 5.400966 6.130979 5.440657 6.198193 6.109450 43 H 4.942446 5.079989 4.700485 5.109421 5.383889 44 H 2.773247 1.089856 2.191422 2.812381 4.237326 45 H 3.326286 1.088584 2.179296 2.752540 4.194554 46 H 6.036833 4.237582 2.799776 2.173007 1.090391 47 H 6.815670 4.726744 3.523521 2.175024 1.091978 48 H 5.820604 4.254763 2.830244 2.176545 1.091399 16 17 18 19 20 16 C 0.000000 17 C 2.443503 0.000000 18 C 2.236405 1.371096 0.000000 19 C 7.751365 6.623924 5.709942 0.000000 20 C 3.602801 2.539892 1.471977 4.238081 0.000000 21 C 4.732626 3.039488 2.507009 3.721995 1.403534 22 C 5.988472 4.417409 3.779756 2.454772 2.427173 23 C 6.338314 5.219257 4.280268 1.429697 2.808389 24 C 5.548653 4.948878 3.769069 2.455946 2.426642 25 C 4.163950 3.766867 2.490392 3.724290 1.402965 26 C 3.875971 6.254003 5.776027 10.326101 6.786097 27 C 4.896495 7.263823 6.590632 10.575191 7.409239 28 C 6.149594 8.554735 7.942435 11.913437 8.789273 29 C 6.598978 9.007383 8.583544 12.957903 9.581299 30 C 5.885027 8.221501 7.982083 12.765477 9.116122 31 C 4.538881 6.854951 6.624012 11.517620 7.781698 32 H 6.802359 7.932150 7.085251 8.971511 7.190212 33 H 5.707835 7.608815 7.211705 11.303296 8.078340 34 H 2.501679 4.246544 3.230751 7.119591 3.821978 35 H 2.118215 4.266465 4.336753 9.814641 5.707459 36 H 3.500847 1.078098 2.210326 6.617172 2.939925 37 H 4.841476 2.755817 2.732451 4.584671 2.161337 38 H 6.876073 5.081386 4.652430 2.673318 3.408815 39 H 6.187262 5.885290 4.636661 2.675898 3.407934 40 H 3.782996 4.034963 2.689491 4.595747 2.150421 41 H 4.923987 7.177218 6.327193 9.823948 6.959099 42 H 7.663395 10.074866 9.660076 13.975107 10.651430 43 H 6.522810 8.770545 8.673794 13.650852 9.883051 44 H 3.350497 5.059377 4.956463 9.859962 6.084134 45 H 2.558060 3.882835 3.505465 8.104838 4.447061 46 H 2.776979 4.844641 4.220267 8.588607 5.108315 47 H 2.709968 4.549632 4.436344 9.457916 5.614423 48 H 3.445914 5.747783 5.428394 10.252637 6.544312 21 22 23 24 25 21 C 0.000000 22 C 1.386086 0.000000 23 C 2.415066 1.403052 0.000000 24 C 2.787241 2.423797 1.401780 0.000000 25 C 2.413671 2.788840 2.415958 1.387306 0.000000 26 C 8.044979 9.090155 9.063939 7.967324 6.756363 27 C 8.725155 9.636464 9.411936 8.204997 7.120172 28 C 10.107385 11.019779 10.773302 9.546122 8.484071 29 C 10.863232 11.875252 11.755258 10.581927 9.438483 30 C 10.333941 11.446126 11.488098 10.407417 9.175077 31 C 8.976118 10.111727 10.212467 9.181492 7.918043 32 H 7.915724 8.377383 8.168148 7.455557 6.939202 33 H 9.086023 10.054935 10.130499 9.234106 8.173223 34 H 5.137176 6.022710 5.872500 4.760547 3.583278 35 H 6.810552 8.080922 8.414111 7.552900 6.176906 36 H 2.942163 4.263054 5.284441 5.287780 4.288968 37 H 1.083222 2.131962 3.390403 3.870161 3.400628 38 H 2.147201 1.082908 2.155520 3.404155 3.871701 39 H 3.870175 3.404482 2.154501 1.082944 2.147449 40 H 3.393891 3.870719 3.396313 2.142337 1.081885 41 H 8.291826 9.088054 8.731991 7.474578 6.491986 42 H 11.939693 12.940488 12.792221 11.599082 10.477316 43 H 11.054445 12.219076 12.344646 11.309763 10.044376 44 H 7.024734 8.192153 8.536624 7.780603 6.542530 45 H 5.368700 6.473663 6.794654 6.090205 4.902196 46 H 6.473791 7.455277 7.325436 6.154550 4.926494 47 H 6.830569 7.979341 8.117609 7.130636 5.819673 48 H 7.858105 8.955798 8.948762 7.824209 6.544261 26 27 28 29 30 26 C 0.000000 27 C 1.397137 0.000000 28 C 2.407952 1.384984 0.000000 29 C 2.830769 2.431780 1.385531 0.000000 30 C 2.447339 2.789298 2.381298 1.392368 0.000000 31 C 1.394881 2.378120 2.716563 2.393664 1.384088 32 H 5.655025 5.632392 6.436978 7.193740 7.211340 33 H 3.006663 3.458231 3.838600 3.860407 3.447865 34 H 3.210357 3.615510 4.999539 5.891000 5.654060 35 H 2.767498 4.051313 5.007252 5.067834 4.111243 36 H 7.302472 8.335157 9.620835 10.041807 9.210166 37 H 8.334897 9.154942 10.522497 11.164635 10.511725 38 H 10.058495 10.649001 12.033386 12.859298 12.384922 39 H 8.200357 8.255474 9.544915 10.672629 10.638447 40 H 5.955149 6.205681 7.547356 8.549595 8.376420 41 H 2.148828 1.080161 2.143938 3.403269 3.869281 42 H 3.912519 3.404299 2.145000 1.082041 2.166674 43 H 3.411308 3.871088 3.378836 2.165912 1.082418 44 H 2.760400 4.004941 4.942043 5.005669 4.074490 45 H 3.467366 4.482191 5.704468 6.138374 5.443360 46 H 3.356228 3.707873 4.796270 5.501546 5.271211 47 H 4.023951 4.760123 5.678397 6.001559 5.435955 48 H 2.680393 3.216419 3.965213 4.285019 3.892492 31 32 33 34 35 31 C 0.000000 32 H 6.488734 0.000000 33 H 2.988185 4.164979 0.000000 34 H 4.454626 5.011775 4.878697 0.000000 35 H 2.838232 7.154373 4.755310 3.530454 0.000000 36 H 7.846249 8.714205 8.530580 5.282082 5.209230 37 H 9.132648 8.327704 9.252319 5.662839 6.824347 38 H 11.036162 9.099413 10.887906 7.039246 8.948380 39 H 9.487278 7.551768 9.516082 5.043831 8.089560 40 H 7.176621 6.618008 7.593264 2.815283 5.636567 41 H 3.366023 5.293631 4.018785 3.171594 4.536156 42 H 3.387854 7.961697 4.625994 6.941003 6.075571 43 H 2.133456 7.992213 3.991837 6.574373 4.578930 44 H 2.835327 5.160759 2.763288 3.641275 2.568436 45 H 4.122771 4.586880 3.829278 2.537982 3.061279 46 H 4.280195 7.471605 6.161177 2.699860 3.062465 47 H 4.445411 8.642410 6.762451 3.949210 2.511041 48 H 3.093297 7.916715 5.629145 3.777795 2.479606 36 37 38 39 40 36 H 0.000000 37 H 2.331767 0.000000 38 H 4.726201 2.456528 0.000000 39 H 6.298795 4.953041 4.297669 0.000000 40 H 4.757696 4.296243 4.953581 2.471665 0.000000 41 H 8.250290 8.832304 10.122115 7.423520 5.534797 42 H 11.105572 12.246539 13.929223 11.649173 9.568429 43 H 9.709089 11.148709 13.126380 11.593359 9.287033 44 H 5.937259 7.012803 8.984735 8.313757 6.126071 45 H 4.779432 5.456184 7.281533 6.672490 4.610816 46 H 5.859642 6.918457 8.483629 6.369095 4.036182 47 H 5.448488 7.033987 8.916750 7.532378 5.144008 48 H 6.749256 8.146866 9.947932 8.079532 5.699404 41 42 43 44 45 41 H 0.000000 42 H 4.283689 0.000000 43 H 4.951177 2.529220 0.000000 44 H 4.484726 6.003848 4.549518 0.000000 45 H 4.551706 7.193784 6.094606 1.770742 0.000000 46 H 3.556390 6.458858 6.100305 4.774661 4.410249 47 H 4.937674 6.919503 6.010714 4.913703 4.846863 48 H 3.576920 5.185202 4.588567 4.435339 4.751476 46 47 48 46 H 0.000000 47 H 1.774214 0.000000 48 H 1.771082 1.771232 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): 0.2311104 0.0718988 0.0651617 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 3114.9913327579 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9329221682 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.000441 0.000018 0.000140 Rot= 1.000000 0.000004 -0.000007 0.000011 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. SCF Done: E(RB3LYP) = -1795.86099011 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0034 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 -0.000006467 0.000009342 -0.000000022 2 9 -0.000005834 0.000001705 -0.000012049 3 9 0.000001601 0.000002601 -0.000001038 4 8 0.000003296 0.000018314 0.000002115 5 7 -0.000001923 0.000030495 -0.000019095 6 7 0.000015898 -0.000015923 0.000006419 7 7 0.000010208 0.000002421 -0.000008337 8 7 -0.000013891 0.000007906 -0.000015497 9 7 -0.000010879 0.000001246 0.000011032 10 6 -0.000011539 0.000013179 0.000016742 11 6 -0.000007382 -0.000009245 0.000008596 12 6 -0.000011012 0.000007757 0.000003933 13 6 -0.000000877 -0.000003416 0.000004234 14 6 -0.000002371 -0.000013206 -0.000003320 15 6 -0.000008157 -0.000003095 -0.000002289 16 6 0.000003965 -0.000007155 -0.000001059 17 6 -0.000001747 -0.000004701 -0.000001075 18 6 0.000013799 -0.000005565 0.000008452 19 6 0.000019665 0.000000412 -0.000023909 20 6 -0.000003046 0.000006352 -0.000007715 21 6 -0.000004958 -0.000004064 -0.000000592 22 6 -0.000001696 0.000001535 -0.000002552 23 6 -0.000007803 -0.000000151 0.000013516 24 6 0.000006315 -0.000003756 0.000004302 25 6 0.000000364 0.000005006 -0.000001912 26 6 -0.000002711 -0.000009085 -0.000013634 27 6 -0.000004016 -0.000000704 0.000003375 28 6 -0.000001732 0.000001214 0.000001247 29 6 0.000008740 0.000000090 -0.000002249 30 6 -0.000005266 0.000002490 0.000003148 31 6 0.000001084 0.000004372 0.000002062 32 1 -0.000002026 0.000001803 0.000001962 33 1 0.000002131 -0.000002933 -0.000000545 34 1 -0.000004910 -0.000014655 0.000006165 35 1 0.000010347 -0.000003417 0.000006256 36 1 -0.000001945 0.000000378 -0.000001150 37 1 0.000000278 -0.000003999 0.000000431 38 1 -0.000000691 -0.000000763 -0.000000189 39 1 0.000000318 0.000001440 0.000000781 40 1 0.000001671 -0.000000939 0.000002909 41 1 -0.000000356 0.000001023 0.000001376 42 1 0.000000376 -0.000000761 0.000000613 43 1 0.000001278 -0.000001561 -0.000000918 44 1 0.000002811 0.000003305 0.000015738 45 1 0.000005965 -0.000007915 -0.000003474 46 1 0.000004396 -0.000001566 0.000000325 47 1 0.000005949 -0.000003746 -0.000002940 48 1 0.000002780 -0.000002064 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030495 RMS 0.000007464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031586 RMS 0.000006299 Search for a local minimum. Step number 11 out of a maximum of 288 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= -2.30D-07 DEPred=-2.30D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.51D-03 DXMaxT set to 2.13D-01 ITU= 0 0 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00283 0.00343 0.00597 0.00906 Eigenvalues --- 0.00931 0.01090 0.01174 0.01325 0.01583 Eigenvalues --- 0.01690 0.01721 0.01762 0.01868 0.01937 Eigenvalues --- 0.02050 0.02058 0.02117 0.02123 0.02138 Eigenvalues --- 0.02158 0.02159 0.02161 0.02188 0.02195 Eigenvalues --- 0.02207 0.02228 0.02235 0.02252 0.02266 Eigenvalues --- 0.02284 0.02321 0.02386 0.02422 0.02509 Eigenvalues --- 0.02650 0.02940 0.04105 0.04452 0.04978 Eigenvalues --- 0.05162 0.05473 0.05552 0.05569 0.05913 Eigenvalues --- 0.06727 0.07353 0.08177 0.09802 0.12960 Eigenvalues --- 0.15481 0.15978 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16008 0.16022 0.16035 0.16697 0.17391 Eigenvalues --- 0.18973 0.19566 0.21496 0.22002 0.22419 Eigenvalues --- 0.22961 0.23005 0.23473 0.23592 0.23650 Eigenvalues --- 0.23933 0.24276 0.24602 0.24775 0.24942 Eigenvalues --- 0.25000 0.25009 0.25039 0.25172 0.25579 Eigenvalues --- 0.26054 0.27696 0.28379 0.29530 0.29568 Eigenvalues --- 0.32039 0.32556 0.33227 0.34558 0.34688 Eigenvalues --- 0.34747 0.35008 0.35117 0.35251 0.35390 Eigenvalues --- 0.35598 0.35643 0.35648 0.35676 0.35726 Eigenvalues --- 0.35782 0.35852 0.36095 0.36166 0.36241 Eigenvalues --- 0.36739 0.39922 0.40980 0.41498 0.42158 Eigenvalues --- 0.42783 0.43944 0.45130 0.45156 0.45192 Eigenvalues --- 0.46309 0.46429 0.46669 0.46810 0.47902 Eigenvalues --- 0.47919 0.48116 0.48398 0.49373 0.50433 Eigenvalues --- 0.51169 0.53102 0.53251 0.54278 0.57933 Eigenvalues --- 0.61591 0.64045 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.38177789D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60629 -0.35999 -0.05526 -0.24002 0.02805 RFO-DIIS coefs: 0.02093 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104436 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30982 0.00000 -0.00006 0.00003 -0.00003 3.30978 R2 3.26634 0.00001 -0.00009 0.00007 -0.00002 3.26633 R3 2.58676 -0.00000 -0.00002 0.00001 -0.00002 2.58674 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55711 R5 2.66804 -0.00000 -0.00005 0.00003 -0.00003 2.66801 R6 1.83804 0.00001 -0.00001 0.00004 0.00004 1.83808 R7 2.56784 0.00002 0.00005 0.00002 0.00007 2.56791 R8 2.55692 -0.00001 0.00002 -0.00002 -0.00001 2.55691 R9 2.73848 0.00002 -0.00007 0.00011 0.00004 2.73852 R10 2.49794 -0.00000 -0.00004 0.00002 -0.00002 2.49791 R11 2.57560 0.00000 -0.00001 0.00001 0.00000 2.57560 R12 2.49396 0.00001 -0.00004 0.00003 -0.00001 2.49395 R13 2.45908 -0.00002 0.00003 -0.00005 -0.00002 2.45906 R14 2.61356 -0.00000 -0.00002 0.00000 -0.00002 2.61355 R15 2.18395 -0.00000 0.00000 -0.00000 0.00000 2.18396 R16 2.03931 0.00000 0.00000 -0.00000 0.00000 2.03931 R17 2.03886 -0.00000 0.00001 -0.00002 -0.00000 2.03885 R18 2.94727 0.00002 -0.00018 0.00020 0.00002 2.94730 R19 2.05953 -0.00000 0.00002 -0.00002 -0.00000 2.05953 R20 2.05713 -0.00000 0.00002 -0.00002 -0.00000 2.05713 R21 2.97154 0.00001 0.00005 0.00004 0.00009 2.97163 R22 2.88862 0.00002 -0.00010 0.00015 0.00005 2.88867 R23 2.90965 0.00001 -0.00006 0.00008 0.00002 2.90967 R24 2.84844 -0.00001 0.00000 -0.00005 -0.00005 2.84840 R25 2.06180 -0.00001 0.00004 -0.00006 -0.00003 2.06177 R26 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R27 2.06354 -0.00000 0.00003 -0.00001 0.00001 2.06355 R28 2.06244 -0.00000 0.00000 -0.00001 -0.00000 2.06244 R29 2.59100 0.00001 0.00001 0.00002 0.00003 2.59102 R30 2.03731 0.00000 -0.00001 0.00000 -0.00000 2.03730 R31 2.78163 -0.00000 0.00003 -0.00002 0.00001 2.78164 R32 2.70174 -0.00000 -0.00000 -0.00001 -0.00001 2.70172 R33 2.65230 0.00000 0.00001 0.00000 0.00001 2.65230 R34 2.65122 0.00000 -0.00001 0.00002 0.00000 2.65122 R35 2.61932 0.00000 -0.00002 0.00001 -0.00001 2.61932 R36 2.04699 -0.00000 0.00000 -0.00001 -0.00001 2.04699 R37 2.65138 0.00000 0.00001 0.00000 0.00001 2.65139 R38 2.04640 -0.00000 0.00000 -0.00000 0.00000 2.04640 R39 2.64898 -0.00000 -0.00000 -0.00001 -0.00001 2.64897 R40 2.62163 0.00000 -0.00001 0.00002 0.00001 2.62164 R41 2.04647 -0.00000 0.00000 -0.00000 0.00000 2.04647 R42 2.04447 -0.00000 0.00000 -0.00001 -0.00001 2.04446 R43 2.64021 -0.00000 0.00002 -0.00001 0.00001 2.64021 R44 2.63594 0.00001 0.00001 0.00004 0.00004 2.63599 R45 2.61724 -0.00000 -0.00001 0.00000 -0.00001 2.61723 R46 2.04121 -0.00000 0.00002 -0.00002 -0.00000 2.04121 R47 2.61827 -0.00001 0.00001 -0.00002 -0.00001 2.61826 R48 2.63119 0.00000 0.00000 0.00001 0.00001 2.63120 R49 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R50 2.61555 0.00000 -0.00001 0.00001 -0.00000 2.61555 R51 2.04547 -0.00000 0.00000 -0.00001 -0.00000 2.04547 A1 1.55682 -0.00001 0.00001 -0.00003 -0.00002 1.55681 A2 1.88008 0.00000 0.00009 0.00004 0.00013 1.88020 A3 1.90897 -0.00000 -0.00001 -0.00002 -0.00002 1.90895 A4 2.10767 -0.00001 -0.00015 -0.00002 -0.00016 2.10751 A5 2.26478 0.00001 0.00012 0.00004 0.00016 2.26495 A6 1.79002 -0.00000 0.00000 -0.00002 -0.00001 1.79001 A7 1.79242 -0.00000 0.00004 -0.00005 -0.00001 1.79241 A8 1.96889 0.00001 -0.00003 0.00005 0.00002 1.96890 A9 2.00669 0.00000 -0.00001 0.00003 0.00002 2.00671 A10 2.12426 -0.00000 0.00000 -0.00001 -0.00001 2.12425 A11 2.15221 -0.00000 0.00001 -0.00002 -0.00001 2.15220 A12 1.92665 0.00000 -0.00003 0.00005 0.00002 1.92667 A13 2.14599 -0.00000 0.00008 -0.00004 0.00004 2.14602 A14 2.21055 -0.00000 -0.00005 -0.00001 -0.00006 2.21049 A15 1.96576 0.00002 -0.00010 0.00019 0.00009 1.96585 A16 1.90635 -0.00001 0.00002 0.00002 0.00004 1.90639 A17 1.85482 -0.00001 -0.00003 -0.00014 -0.00017 1.85465 A18 1.92594 0.00001 -0.00005 0.00018 0.00012 1.92606 A19 1.91064 -0.00001 0.00017 -0.00021 -0.00005 1.91059 A20 1.89805 0.00000 -0.00000 -0.00005 -0.00005 1.89801 A21 1.91627 -0.00001 0.00010 -0.00019 -0.00010 1.91617 A22 1.92742 -0.00000 0.00010 -0.00017 -0.00007 1.92736 A23 1.86469 0.00000 -0.00018 0.00015 -0.00004 1.86466 A24 1.90988 0.00001 -0.00013 0.00014 0.00001 1.90990 A25 1.91517 0.00001 0.00008 0.00013 0.00021 1.91538 A26 1.93002 -0.00001 0.00004 -0.00006 -0.00003 1.93000 A27 1.94709 0.00000 0.00003 0.00005 0.00008 1.94717 A28 1.92507 -0.00001 -0.00004 -0.00007 -0.00010 1.92496 A29 1.88267 -0.00000 0.00009 -0.00007 0.00002 1.88269 A30 1.91885 0.00000 -0.00006 0.00002 -0.00003 1.91882 A31 1.90119 0.00000 -0.00008 0.00012 0.00004 1.90123 A32 1.88750 0.00000 0.00005 -0.00005 -0.00000 1.88750 A33 1.92425 -0.00000 0.00012 -0.00008 0.00004 1.92429 A34 1.92540 0.00001 -0.00008 0.00012 0.00004 1.92543 A35 1.92810 0.00000 0.00004 0.00000 0.00004 1.92814 A36 1.89849 -0.00000 -0.00006 -0.00002 -0.00008 1.89841 A37 1.89431 -0.00000 0.00004 -0.00004 -0.00001 1.89430 A38 1.89252 -0.00000 -0.00006 0.00002 -0.00004 1.89249 A39 1.98048 0.00000 0.00001 0.00001 0.00002 1.98050 A40 2.13685 0.00002 -0.00005 0.00011 0.00006 2.13691 A41 2.16585 -0.00002 0.00004 -0.00011 -0.00008 2.16577 A42 1.93067 0.00000 0.00001 0.00002 0.00003 1.93070 A43 2.10818 -0.00000 -0.00013 0.00002 -0.00011 2.10807 A44 2.24403 0.00000 0.00012 -0.00003 0.00009 2.24412 A45 1.98783 -0.00001 0.00000 -0.00005 -0.00005 1.98779 A46 2.08636 -0.00000 0.00001 -0.00001 0.00001 2.08637 A47 2.20891 0.00001 -0.00002 0.00005 0.00004 2.20895 A48 2.11761 0.00000 0.00004 -0.00001 0.00003 2.11764 A49 2.09492 0.00000 -0.00001 0.00002 0.00001 2.09493 A50 2.07065 -0.00000 -0.00003 -0.00001 -0.00004 2.07062 A51 2.11068 0.00000 0.00001 -0.00000 0.00001 2.11069 A52 2.09734 0.00000 0.00005 0.00000 0.00005 2.09740 A53 2.07498 -0.00000 -0.00006 0.00000 -0.00006 2.07491 A54 2.09380 0.00000 0.00002 0.00001 0.00002 2.09382 A55 2.10039 -0.00000 -0.00002 0.00000 -0.00002 2.10037 A56 2.08895 -0.00000 0.00001 -0.00001 -0.00000 2.08895 A57 2.09652 0.00001 0.00001 0.00002 0.00004 2.09656 A58 2.09974 -0.00001 0.00002 -0.00003 -0.00001 2.09973 A59 2.08692 -0.00000 -0.00003 0.00001 -0.00003 2.08689 A60 2.09515 -0.00000 0.00001 -0.00001 0.00000 2.09516 A61 2.08911 0.00000 0.00000 0.00000 0.00001 2.08911 A62 2.09893 0.00000 -0.00002 0.00001 -0.00001 2.09892 A63 2.10909 0.00000 0.00002 0.00001 0.00003 2.10912 A64 2.08214 0.00000 -0.00001 0.00001 0.00000 2.08215 A65 2.09194 -0.00000 -0.00001 -0.00002 -0.00003 2.09191 A66 2.10143 -0.00002 -0.00003 -0.00005 -0.00008 2.10135 A67 2.14271 0.00003 0.00001 0.00009 0.00010 2.14282 A68 2.03866 -0.00000 0.00003 -0.00004 -0.00002 2.03864 A69 2.09232 0.00001 -0.00001 0.00003 0.00002 2.09235 A70 2.09042 -0.00000 -0.00005 -0.00001 -0.00005 2.09036 A71 2.10040 -0.00000 0.00006 -0.00003 0.00003 2.10043 A72 2.06926 0.00000 -0.00001 0.00002 0.00001 2.06927 A73 2.07169 -0.00000 0.00002 -0.00003 -0.00000 2.07169 A74 2.14223 0.00000 -0.00002 0.00001 -0.00001 2.14222 A75 2.05973 -0.00000 0.00002 -0.00002 0.00000 2.05973 A76 2.09876 0.00000 0.00004 -0.00001 0.00003 2.09879 A77 2.12470 0.00000 -0.00006 0.00003 -0.00003 2.12466 A78 2.07891 0.00000 -0.00000 0.00001 0.00001 2.07892 A79 2.12288 -0.00000 -0.00004 -0.00001 -0.00004 2.12284 A80 2.08140 -0.00000 0.00004 -0.00001 0.00003 2.08143 A81 2.08363 0.00002 -0.00002 0.00007 0.00005 2.08368 A82 2.04500 -0.00001 0.00005 -0.00008 -0.00004 2.04497 A83 2.15452 -0.00000 -0.00002 0.00001 -0.00001 2.15450 A84 3.14014 -0.00003 0.00032 -0.00209 -0.00176 3.13838 A85 3.14444 0.00001 -0.00014 0.00045 0.00032 3.14476 D1 -0.00204 -0.00000 0.00024 -0.00042 -0.00017 -0.00222 D2 -3.14145 -0.00000 0.00025 -0.00017 0.00008 -3.14137 D3 0.00866 0.00000 -0.00021 0.00033 0.00012 0.00878 D4 -3.10868 0.00000 -0.00018 0.00008 -0.00010 -3.10877 D5 1.21257 0.00000 0.00104 0.00016 0.00120 1.21377 D6 -0.89496 0.00000 0.00107 0.00022 0.00129 -0.89367 D7 -2.99481 0.00001 0.00108 0.00030 0.00138 -2.99343 D8 0.00479 0.00001 -0.00043 0.00055 0.00012 0.00491 D9 3.08870 0.00001 -0.00093 0.00072 -0.00021 3.08849 D10 -0.00653 -0.00000 0.00034 -0.00033 0.00001 -0.00652 D11 3.13537 -0.00000 0.00042 -0.00037 0.00004 3.13541 D12 -3.08364 -0.00000 0.00091 -0.00051 0.00039 -3.08324 D13 0.05826 -0.00000 0.00098 -0.00056 0.00042 0.05869 D14 -1.65292 0.00000 -0.00105 -0.00013 -0.00118 -1.65410 D15 2.48384 -0.00001 -0.00092 -0.00050 -0.00142 2.48242 D16 0.43905 -0.00001 -0.00092 -0.00038 -0.00130 0.43776 D17 1.41786 0.00000 -0.00166 0.00007 -0.00159 1.41627 D18 -0.72856 -0.00001 -0.00154 -0.00030 -0.00184 -0.73039 D19 -2.77335 -0.00000 -0.00154 -0.00017 -0.00171 -2.77505 D20 -0.00167 -0.00001 0.00040 -0.00062 -0.00022 -0.00189 D21 3.13322 -0.00000 0.00011 -0.00014 -0.00003 3.13319 D22 -0.00209 0.00001 -0.00021 0.00044 0.00023 -0.00186 D23 -3.13686 -0.00000 0.00009 -0.00005 0.00003 -3.13683 D24 0.00509 -0.00000 -0.00009 -0.00005 -0.00014 0.00495 D25 -3.13682 -0.00000 -0.00017 -0.00000 -0.00017 -3.13699 D26 -0.00521 0.00000 -0.00021 0.00038 0.00018 -0.00503 D27 3.13416 0.00000 -0.00021 0.00013 -0.00008 3.13408 D28 0.01225 -0.00000 0.00004 -0.00012 -0.00008 0.01217 D29 3.14138 -0.00000 0.00004 -0.00009 -0.00005 3.14132 D30 0.93662 -0.00000 0.00056 -0.00022 0.00034 0.93696 D31 3.05472 -0.00001 0.00067 -0.00046 0.00021 3.05493 D32 -1.10785 -0.00000 0.00068 -0.00036 0.00032 -1.10754 D33 3.07205 0.00000 0.00047 0.00007 0.00054 3.07259 D34 -1.09304 -0.00000 0.00058 -0.00018 0.00041 -1.09263 D35 1.02757 0.00000 0.00059 -0.00008 0.00052 1.02809 D36 -1.12278 0.00000 0.00054 -0.00001 0.00053 -1.12225 D37 0.99532 -0.00000 0.00065 -0.00026 0.00040 0.99571 D38 3.11593 0.00000 0.00066 -0.00016 0.00051 3.11644 D39 -1.03658 -0.00000 -0.00011 -0.00004 -0.00016 -1.03674 D40 1.10128 -0.00000 -0.00019 -0.00002 -0.00022 1.10106 D41 -3.12393 -0.00000 -0.00009 -0.00017 -0.00027 -3.12420 D42 3.13526 0.00001 -0.00022 0.00021 -0.00000 3.13526 D43 -1.01006 0.00001 -0.00030 0.00023 -0.00007 -1.01013 D44 1.04791 0.00000 -0.00020 0.00008 -0.00011 1.04780 D45 1.02363 -0.00000 -0.00025 -0.00001 -0.00026 1.02337 D46 -3.12169 -0.00001 -0.00033 0.00001 -0.00032 -3.12201 D47 -1.06371 -0.00001 -0.00023 -0.00013 -0.00037 -1.06408 D48 -0.03039 -0.00000 0.00018 -0.00005 0.00013 -0.03026 D49 -3.14141 -0.00000 -0.00004 0.00005 0.00000 -3.14141 D50 2.04613 -0.00001 0.00023 -0.00013 0.00011 2.04624 D51 -1.06489 -0.00001 0.00001 -0.00003 -0.00002 -1.06491 D52 -2.12857 0.00001 0.00015 0.00010 0.00025 -2.12833 D53 1.04359 0.00001 -0.00008 0.00020 0.00012 1.04371 D54 1.01782 -0.00000 -0.00000 -0.00024 -0.00024 1.01758 D55 3.11503 -0.00000 -0.00005 -0.00024 -0.00029 3.11474 D56 -1.07591 -0.00000 -0.00015 -0.00013 -0.00028 -1.07619 D57 -1.12360 0.00000 0.00007 -0.00020 -0.00014 -1.12374 D58 0.97360 0.00000 0.00002 -0.00020 -0.00018 0.97342 D59 3.06585 0.00000 -0.00008 -0.00010 -0.00018 3.06567 D60 3.09418 -0.00000 0.00008 -0.00022 -0.00014 3.09404 D61 -1.09180 -0.00000 0.00003 -0.00022 -0.00019 -1.09199 D62 1.00045 0.00000 -0.00007 -0.00012 -0.00018 1.00026 D63 2.30841 -0.00000 -0.00040 -0.00027 -0.00067 2.30774 D64 -0.83076 -0.00000 -0.00039 0.00000 -0.00039 -0.83115 D65 -1.82041 -0.00000 -0.00043 -0.00024 -0.00067 -1.82108 D66 1.32360 -0.00000 -0.00042 0.00004 -0.00039 1.32322 D67 0.25341 0.00000 -0.00052 -0.00011 -0.00064 0.25277 D68 -2.88576 0.00000 -0.00052 0.00016 -0.00036 -2.88612 D69 -0.01351 -0.00000 0.00015 -0.00020 -0.00005 -0.01356 D70 -3.14159 -0.00000 0.00015 -0.00023 -0.00008 3.14151 D71 3.10144 0.00000 0.00010 0.00008 0.00018 3.10162 D72 -0.02665 0.00000 0.00010 0.00005 0.00015 -0.02650 D73 2.85622 0.00001 0.00096 0.00046 0.00142 2.85764 D74 -0.28560 0.00001 0.00097 0.00043 0.00140 -0.28421 D75 -0.29957 0.00001 0.00096 0.00050 0.00146 -0.29811 D76 2.84179 0.00001 0.00097 0.00046 0.00143 2.84322 D77 3.12804 0.00000 0.00001 0.00002 0.00004 3.12808 D78 -0.03470 0.00000 0.00007 0.00003 0.00010 -0.03460 D79 -0.01332 0.00000 0.00000 0.00006 0.00006 -0.01326 D80 3.10712 0.00000 0.00006 0.00007 0.00013 3.10724 D81 -3.13005 -0.00000 -0.00001 -0.00002 -0.00002 -3.13007 D82 0.00595 -0.00000 -0.00001 -0.00000 -0.00001 0.00594 D83 0.01132 -0.00000 0.00001 -0.00005 -0.00005 0.01127 D84 -3.13587 -0.00000 0.00000 -0.00004 -0.00004 -3.13590 D85 0.00604 -0.00000 -0.00001 -0.00003 -0.00003 0.00601 D86 3.13704 -0.00000 0.00002 -0.00001 0.00001 3.13705 D87 -3.11466 -0.00000 -0.00007 -0.00003 -0.00010 -3.11476 D88 0.01633 -0.00000 -0.00004 -0.00001 -0.00005 0.01628 D89 -3.14131 0.00000 -0.00001 0.00002 0.00002 -3.14129 D90 0.00344 -0.00000 0.00000 -0.00002 -0.00001 0.00343 D91 0.01081 -0.00000 -0.00003 0.00000 -0.00003 0.01079 D92 -3.12762 -0.00000 -0.00002 -0.00003 -0.00006 -3.12768 D93 3.13935 0.00000 0.00001 -0.00001 -0.00000 3.13934 D94 -0.00153 -0.00000 0.00001 -0.00002 -0.00001 -0.00154 D95 -0.00541 0.00000 0.00000 0.00002 0.00003 -0.00538 D96 3.13690 0.00000 -0.00000 0.00002 0.00001 3.13692 D97 -0.00207 0.00000 -0.00001 0.00001 0.00000 -0.00207 D98 -3.13804 -0.00000 -0.00000 -0.00000 -0.00001 -3.13805 D99 3.13879 0.00000 -0.00000 0.00002 0.00002 3.13881 D100 0.00283 0.00000 0.00000 0.00001 0.00001 0.00283 D101 -3.11493 -0.00000 -0.00024 0.00014 -0.00010 -3.11503 D102 0.01669 -0.00000 -0.00018 0.00009 -0.00008 0.01661 D103 -0.00214 0.00000 -0.00003 0.00005 0.00002 -0.00212 D104 3.12949 0.00000 0.00004 0.00000 0.00004 3.12952 D105 -0.02003 -0.00000 0.00011 -0.00022 -0.00011 -0.02014 D106 3.11261 -0.00000 0.00027 -0.00012 0.00015 3.11276 D107 -3.13208 -0.00000 -0.00011 -0.00013 -0.00024 -3.13232 D108 0.00056 -0.00000 0.00006 -0.00003 0.00003 0.00059 D109 -3.14095 -0.00000 -0.00001 -0.00001 -0.00002 -3.14097 D110 0.00287 -0.00000 -0.00002 -0.00002 -0.00004 0.00282 D111 0.01067 -0.00000 -0.00007 0.00003 -0.00004 0.01063 D112 -3.12870 -0.00000 -0.00008 0.00002 -0.00006 -3.12876 D113 -3.14119 -0.00000 0.00002 -0.00003 -0.00001 -3.14120 D114 -0.00162 0.00000 0.00001 0.00005 0.00006 -0.00156 D115 -0.00182 -0.00000 0.00004 -0.00002 0.00001 -0.00180 D116 3.13775 0.00000 0.00002 0.00006 0.00008 3.13783 D117 0.00017 0.00000 -0.00001 0.00004 0.00004 0.00020 D118 3.14102 0.00000 -0.00001 0.00009 0.00008 3.14110 D119 -3.13937 -0.00000 0.00001 -0.00005 -0.00004 -3.13940 D120 0.00148 0.00000 0.00001 -0.00000 0.00001 0.00150 D121 3.13325 0.00000 0.00012 0.00008 0.00020 3.13345 D122 0.00043 -0.00000 -0.00004 -0.00002 -0.00006 0.00037 D123 -0.00762 0.00000 0.00012 0.00004 0.00016 -0.00746 D124 -3.14044 -0.00000 -0.00004 -0.00006 -0.00010 -3.14055 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005117 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-1.180056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969988 8.010708 6.699495 2 9 0 -2.033429 10.789273 2.800037 3 9 0 2.406808 9.467341 -0.047878 4 8 0 1.097974 8.412416 4.445952 5 7 0 1.096908 11.200582 5.087151 6 7 0 2.087426 10.997099 5.994908 7 7 0 2.701321 12.574369 4.491028 8 7 0 -0.502662 7.343928 6.488862 9 7 0 3.743492 4.188219 11.997342 10 6 0 3.021730 11.842425 5.595213 11 6 0 1.489197 12.142231 4.198230 12 6 0 -0.115966 10.408327 5.123790 13 6 0 -0.056993 9.175988 4.169670 14 6 0 -1.350913 8.303263 4.361853 15 6 0 -1.347769 7.074545 3.433948 16 6 0 -1.475723 7.862634 5.797905 17 6 0 -2.181762 7.317540 8.072744 18 6 0 -0.871772 7.032879 7.784924 19 6 0 2.970521 4.672665 11.287786 20 6 0 0.117053 6.436687 8.697890 21 6 0 -0.091160 6.414664 10.085724 22 6 0 0.838104 5.836904 10.936539 23 6 0 2.009941 5.269811 10.413304 24 6 0 2.233260 5.296384 9.029690 25 6 0 1.296249 5.874852 8.185879 26 6 0 0.061426 9.649654 2.721124 27 6 0 1.191133 9.331158 1.963282 28 6 0 1.301659 9.792429 0.662059 29 6 0 0.329577 10.574153 0.059034 30 6 0 -0.801421 10.900517 0.802697 31 6 0 -0.909893 10.436555 2.102186 32 1 0 3.960654 11.939013 6.118346 33 1 0 0.869768 12.468873 3.377457 34 1 0 0.974680 7.992620 5.314660 35 1 0 -2.213711 8.926256 4.121367 36 1 0 -2.722394 7.141603 8.988742 37 1 0 -0.977667 6.869649 10.510527 38 1 0 0.669733 5.828969 12.006248 39 1 0 3.139081 4.863155 8.624021 40 1 0 1.470129 5.890776 7.118182 41 1 0 1.978359 8.733653 2.399183 42 1 0 0.459053 10.915636 -0.959513 43 1 0 -1.596450 11.508018 0.389784 44 1 0 -0.966313 11.041994 4.872472 45 1 0 -0.225945 10.066576 6.151470 46 1 0 -0.466712 6.460700 3.623412 47 1 0 -2.240752 6.469265 3.603208 48 1 0 -1.335198 7.386054 2.388027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878867 0.000000 3 F 8.749786 5.438182 0.000000 4 O 4.667777 4.261945 4.797960 0.000000 5 N 5.414295 3.898599 5.575705 2.860945 0.000000 6 N 5.915439 5.218414 6.241589 3.171572 1.358880 7 N 7.607106 5.335154 5.508360 4.460336 2.194719 8 N 2.564499 5.274569 7.463435 2.806632 4.404225 9 N 9.367465 12.709726 13.219046 9.047988 10.194526 10 C 7.197373 5.871692 6.153343 4.097145 2.091658 11 C 6.573441 4.024218 5.101616 3.758449 1.353061 12 C 4.046834 3.036711 5.830608 2.432442 1.449163 13 C 4.030314 2.895666 4.893149 1.411851 2.504444 14 C 2.858594 3.014191 5.909422 2.452761 3.861650 15 C 3.764544 3.830297 5.652029 2.965757 5.072840 16 C 1.751461 4.226519 7.198771 2.958708 4.273815 17 C 1.728466 6.314774 9.571892 5.010892 5.894188 18 C 2.556719 6.348940 8.833373 4.114822 5.340733 19 C 8.214900 11.597167 12.320875 8.018906 9.196303 20 C 4.000118 7.638995 9.535004 4.790061 6.057412 21 C 4.722453 8.717274 10.874216 6.100171 7.021556 22 C 6.097502 9.948584 11.674687 6.987740 7.940489 23 C 6.790036 10.235973 11.278878 6.805655 8.023439 24 C 6.314360 9.337293 9.991458 5.657665 7.189886 25 C 4.997199 8.015334 9.051744 4.523892 6.164840 26 C 5.263368 2.386080 3.633377 2.362249 3.012587 27 C 6.441291 3.636490 2.353970 2.648852 3.641728 28 C 7.607373 4.085028 1.353162 4.032836 4.648253 29 C 7.845642 3.625351 2.356131 4.950615 5.124760 30 C 6.915628 2.349380 3.615273 4.803297 4.695768 31 C 5.591420 1.368846 4.069724 3.690787 3.677092 32 H 7.987685 6.947094 6.822457 4.840323 3.132042 33 H 6.756841 3.403383 4.806725 4.201024 2.140843 34 H 4.180729 4.815944 5.743049 0.972668 3.218341 35 H 2.838473 2.291123 6.246965 3.366994 4.131040 36 H 2.461158 7.216664 10.647923 6.070183 6.803292 37 H 4.449194 8.713768 11.387827 6.592988 7.243884 38 H 6.794791 10.801205 12.710513 8.000979 8.769870 39 H 7.136639 9.787366 9.845638 5.849755 7.539423 40 H 4.938021 7.410572 8.063597 3.692964 5.697229 41 H 6.595564 4.525560 2.590362 2.251118 3.753380 42 H 8.880165 4.512499 2.592756 5.991109 6.086888 43 H 7.343720 2.552814 4.514641 5.770197 5.423463 44 H 4.067114 2.344694 6.169872 3.370145 2.080413 45 H 3.472275 3.875744 6.761833 2.719890 2.041736 46 H 4.258075 4.676441 5.547556 2.633251 5.201339 47 H 3.534802 4.398924 6.627118 3.953877 5.977242 48 H 4.653116 3.498454 4.926256 3.347955 5.267925 6 7 8 9 10 6 N 0.000000 7 N 2.264134 0.000000 8 N 4.505354 6.450919 0.000000 9 N 9.226733 11.303024 7.637517 0.000000 10 C 1.321838 1.362948 5.784153 10.004752 0.000000 11 C 2.212975 1.319742 5.677870 11.365487 2.095258 12 C 2.441401 3.609602 3.376907 10.041457 3.481955 13 C 3.353577 4.388685 2.988933 10.029654 4.315159 14 C 4.663240 5.888942 2.482745 10.059187 5.759068 15 C 5.809089 6.910905 3.181080 10.372248 6.818817 16 C 4.749707 6.430868 1.301279 8.898008 6.008902 17 C 6.006873 8.019191 2.308409 7.765549 7.327283 18 C 5.260803 7.370539 1.383029 6.865655 6.563987 19 C 8.294147 10.426183 6.498332 1.155699 9.154969 20 C 5.655602 7.877008 2.467172 5.393797 6.876464 21 C 6.517647 8.777274 3.737685 4.828653 7.701647 22 C 7.253147 9.508397 4.883709 3.504959 8.328522 23 C 7.233951 9.429099 5.100626 2.585384 8.212001 24 C 6.459823 8.589970 4.258346 3.509386 7.434243 25 C 5.627053 7.778796 2.876479 4.833319 6.730584 26 C 4.078964 4.319208 4.453135 11.376866 4.672476 27 C 4.453393 4.380477 5.224835 11.560567 4.780007 28 C 5.523400 4.935509 6.572850 12.878600 5.612231 29 C 6.205121 5.410047 7.243595 13.962742 6.285339 30 C 5.942544 5.354883 6.713498 13.821405 6.202571 31 C 4.944838 4.828839 5.382667 12.594038 5.443838 32 H 2.100339 2.153546 6.416642 9.730599 1.079155 33 H 3.240349 2.146103 6.150567 12.293491 3.153066 34 H 3.275338 4.965086 1.995518 8.173006 4.369225 35 H 5.128190 6.132121 3.322120 10.953001 6.171394 36 H 6.852902 8.897250 3.349260 7.718926 8.161417 37 H 6.842621 9.072659 4.077299 5.629389 8.055060 38 H 8.053300 10.300791 5.840477 3.484269 9.099172 39 H 6.755996 8.759913 4.896472 3.492870 7.609051 40 H 5.264725 7.286163 2.529743 5.645624 6.336326 41 H 4.250215 4.432785 4.981192 10.765747 4.579050 42 H 7.142984 6.122709 8.316266 14.964149 7.098640 43 H 6.726768 6.035573 7.465572 14.725143 6.966772 44 H 3.253798 3.993145 4.062435 10.950811 4.131287 45 H 2.498414 4.197020 2.757394 9.191611 3.743054 46 H 5.720712 6.940183 2.998698 9.644308 6.709709 47 H 6.704822 7.904720 3.480372 10.558211 7.780273 48 H 6.145209 6.901790 4.184703 11.329526 7.009145 11 12 13 14 15 11 C 0.000000 12 C 2.537643 0.000000 13 C 3.345163 1.559642 0.000000 14 C 4.778145 2.556744 1.572519 0.000000 15 C 5.857810 3.935354 2.573607 1.539729 0.000000 16 C 5.446527 2.963768 2.527616 1.507307 2.495145 17 C 7.194820 4.745187 4.816893 3.928444 4.719430 18 C 6.674131 4.364232 4.280986 3.682508 4.377134 19 C 10.404352 8.967667 8.950605 8.934460 9.278977 20 C 7.394792 5.348122 5.295171 4.943708 5.501059 21 C 8.364517 6.369517 6.528842 6.157637 6.801517 22 C 9.251264 7.456286 7.598763 7.355353 7.911932 23 C 9.280542 7.674815 7.649405 7.557595 7.952528 24 C 8.412030 6.848859 6.626943 6.608806 6.877350 25 C 7.430922 5.650056 5.372029 5.246696 5.568747 26 C 3.230064 2.525838 1.528616 2.549404 3.020783 27 C 3.603605 3.585752 2.539693 3.643036 3.701511 28 C 4.249853 4.721868 3.811727 4.789805 4.699971 29 C 4.575646 5.087019 4.359086 5.147353 5.143033 30 C 4.280004 4.402721 3.855474 4.440187 4.675472 31 C 3.613636 3.124294 2.567286 3.138715 3.642586 32 H 3.136279 4.466651 5.251013 6.672084 7.684296 33 H 1.078915 2.875274 3.511350 4.822113 5.832618 34 H 4.327865 2.657363 1.943118 2.532336 3.126293 35 H 4.905092 2.757158 2.171666 1.091043 2.156672 36 H 8.105108 5.692346 5.870822 4.963720 5.722747 37 H 8.586654 6.502439 6.809796 6.324615 7.089212 38 H 10.074420 8.303979 8.552347 8.285042 8.894162 39 H 8.677251 7.320921 6.975433 7.082406 7.208254 40 H 6.899795 5.186672 4.671022 4.623389 4.787008 41 H 3.885132 3.822854 2.733667 3.888619 3.858303 42 H 5.400746 6.131443 5.440698 6.198178 6.109098 43 H 4.942439 5.080548 4.700620 5.109606 5.383722 44 H 2.773923 1.089855 2.191523 2.812347 4.237394 45 H 3.326439 1.088584 2.179272 2.752737 4.194719 46 H 6.036207 4.237679 2.799832 2.173050 1.090396 47 H 6.815358 4.726848 3.523639 2.175064 1.091985 48 H 5.820246 4.255004 2.830534 2.176582 1.091397 16 17 18 19 20 16 C 0.000000 17 C 2.443463 0.000000 18 C 2.236403 1.371111 0.000000 19 C 7.751373 6.624038 5.709980 0.000000 20 C 3.602801 2.539933 1.471981 4.238114 0.000000 21 C 4.732762 3.039390 2.507036 3.722016 1.403539 22 C 5.988568 4.417375 3.779777 2.454797 2.427180 23 C 6.338336 5.219367 4.280311 1.429690 2.808429 24 C 5.548570 4.949064 3.769095 2.455927 2.426667 25 C 4.163836 3.767056 2.490403 3.724281 1.402967 26 C 3.875931 6.253837 5.775849 10.325742 6.785866 27 C 4.896224 7.263374 6.590082 10.574221 7.408546 28 C 6.149379 8.554387 7.941922 11.912311 8.788565 29 C 6.598945 9.007325 8.583312 12.957122 9.580899 30 C 5.885195 8.221718 7.982172 12.765218 9.116109 31 C 4.539115 6.855178 6.624196 11.517608 7.781830 32 H 6.802481 7.931391 7.085195 8.972363 7.190474 33 H 5.707655 7.608797 7.211710 11.303421 8.078419 34 H 2.500979 4.245690 3.229968 7.119250 3.821347 35 H 2.118182 4.266424 4.336742 9.814625 5.707450 36 H 3.500788 1.078095 2.210384 6.617442 2.940061 37 H 4.841786 2.755583 2.732539 4.584655 2.161370 38 H 6.876214 5.081272 4.652442 2.673359 3.408814 39 H 6.187102 5.885515 4.636673 2.675881 3.407949 40 H 3.782778 4.035239 2.689507 4.595711 2.150421 41 H 4.923481 7.176439 6.326301 9.822589 6.958033 42 H 7.663346 10.074813 9.659818 13.974208 10.650980 43 H 6.523125 8.771007 8.674106 13.650850 9.883274 44 H 3.350261 5.058716 4.956240 9.860186 6.084107 45 H 2.558185 3.882488 3.505507 8.105147 4.447246 46 H 2.777039 4.844804 4.220148 8.588030 5.108002 47 H 2.709878 4.549704 4.436047 9.457160 5.613919 48 H 3.445888 5.747815 5.428259 10.252190 6.544058 21 22 23 24 25 21 C 0.000000 22 C 1.386082 0.000000 23 C 2.415082 1.403058 0.000000 24 C 2.787236 2.423777 1.401773 0.000000 25 C 2.413651 2.788811 2.415958 1.387311 0.000000 26 C 8.045233 9.090288 9.063629 7.966544 6.755550 27 C 8.724923 9.636067 9.411050 8.203630 7.118835 28 C 10.107161 11.019347 10.772303 9.544608 8.482647 29 C 10.863374 11.875195 11.754598 10.580715 9.437346 30 C 10.334503 11.446527 11.487923 10.406681 9.174361 31 C 8.976794 10.112274 10.212510 9.181017 7.917545 32 H 7.916800 8.378607 8.168856 7.455490 6.938861 33 H 9.087227 10.056030 10.130629 9.233171 8.172143 34 H 5.137024 6.022565 5.872106 4.759743 3.582212 35 H 6.810792 8.081105 8.414114 7.552692 6.176661 36 H 2.941973 4.263015 5.284693 5.288196 4.289375 37 H 1.083219 2.131918 3.390389 3.870154 3.400633 38 H 2.147186 1.082908 2.155525 3.404139 3.871673 39 H 3.870170 3.404471 2.154498 1.082944 2.147448 40 H 3.393875 3.870686 3.396296 2.142319 1.081880 41 H 8.291172 9.087232 8.730712 7.472845 6.490290 42 H 11.939797 12.940373 12.791465 11.597757 10.476096 43 H 11.055289 12.219764 12.344725 11.309246 10.043872 44 H 7.025388 8.192789 8.536803 7.780216 6.541957 45 H 5.369635 6.474505 6.794952 6.089874 4.901677 46 H 6.473380 7.454763 7.324935 6.154130 4.926191 47 H 6.829842 7.978532 8.116926 7.130157 5.819328 48 H 7.857848 8.955455 8.948381 7.823828 6.543954 26 27 28 29 30 26 C 0.000000 27 C 1.397141 0.000000 28 C 2.407968 1.384979 0.000000 29 C 2.830782 2.431765 1.385524 0.000000 30 C 2.447351 2.789287 2.381299 1.392373 0.000000 31 C 1.394905 2.378131 2.716583 2.393677 1.384088 32 H 5.655640 5.633446 6.438101 7.194639 7.211932 33 H 3.005360 3.456649 3.837091 3.859236 3.447028 34 H 3.210330 3.615283 4.999292 5.890847 5.654044 35 H 2.767712 4.051449 5.007483 5.068178 4.111671 36 H 7.302260 8.334683 9.620474 10.041744 9.210370 37 H 8.335643 9.155224 10.522846 11.165391 10.512894 38 H 10.058887 10.648867 12.033245 12.859565 12.385656 39 H 8.199190 8.253665 9.542887 10.670887 10.637218 40 H 5.953799 6.203794 7.545383 8.547892 8.375130 41 H 2.148798 1.080160 2.143952 3.403266 3.869269 42 H 3.912532 3.404298 2.145012 1.082041 2.166658 43 H 3.411337 3.871077 3.378819 2.165890 1.082417 44 H 2.761006 4.005611 4.942943 5.006735 4.075571 45 H 3.467518 4.482172 5.704592 6.138731 5.443897 46 H 3.355962 3.707292 4.795536 5.500852 5.270716 47 H 4.024048 4.760002 5.678243 6.001489 5.436040 48 H 2.680559 3.216549 3.965175 4.284818 3.892254 31 32 33 34 35 31 C 0.000000 32 H 6.489157 0.000000 33 H 2.987278 4.164950 0.000000 34 H 4.454708 5.013579 4.878586 0.000000 35 H 2.838668 7.154538 4.755142 3.530079 0.000000 36 H 7.846434 8.713062 8.530531 5.281237 5.209135 37 H 9.133872 8.329270 9.254460 5.663017 6.824867 38 H 11.037007 9.101110 10.889646 7.039299 8.948676 39 H 9.486375 7.551236 9.514366 5.042822 8.089195 40 H 7.175572 6.616915 7.591101 2.813523 5.636109 41 H 3.366018 5.294904 4.017196 3.171200 4.536128 42 H 3.387850 7.962701 4.624991 6.940832 6.075906 43 H 2.133474 7.992721 3.991448 6.574430 4.579433 44 H 2.836235 5.160606 2.764462 3.641656 2.568366 45 H 4.123273 4.586364 3.829722 2.538315 3.061513 46 H 4.279949 7.472496 6.159937 2.699020 3.062505 47 H 4.445632 8.643003 6.761774 3.948250 2.511180 48 H 3.093242 7.917750 5.628134 3.777385 2.479612 36 37 38 39 40 36 H 0.000000 37 H 2.331064 0.000000 38 H 4.725979 2.456446 0.000000 39 H 6.299305 4.953034 4.297667 0.000000 40 H 4.758237 4.296266 4.953549 2.471630 0.000000 41 H 8.249484 8.832129 10.121531 7.421364 5.532558 42 H 11.105526 12.247286 13.929449 11.647283 9.566643 43 H 9.709552 11.150193 13.127430 11.592330 9.285939 44 H 5.936375 7.014004 8.985713 8.313028 6.124909 45 H 4.778895 5.457729 7.282718 6.671769 4.609610 46 H 5.859906 6.918141 8.483074 6.368672 4.036036 47 H 5.448670 7.033260 8.915828 7.531982 5.143961 48 H 6.749334 8.146749 9.947585 8.079097 5.699130 41 42 43 44 45 41 H 0.000000 42 H 4.283711 0.000000 43 H 4.951166 2.529153 0.000000 44 H 4.485163 6.004972 4.550686 0.000000 45 H 4.551406 7.194179 6.095331 1.770712 0.000000 46 H 3.555759 6.458072 6.099843 4.774726 4.410373 47 H 4.937410 6.919363 6.010844 4.913764 4.847034 48 H 3.577122 5.184912 4.588226 4.435588 4.751752 46 47 48 46 H 0.000000 47 H 1.774175 0.000000 48 H 1.771080 1.771213 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): 0.2310941 0.0718969 0.0651655 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 3114.9903420630 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9319314866 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.001482 0.000055 0.000257 Rot= 1.000000 0.000006 -0.000016 0.000036 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. SCF Done: E(RB3LYP) = -1795.86099008 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0034 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 -0.000005729 -0.000004639 -0.000006178 2 9 0.000005349 0.000000441 0.000011840 3 9 0.000001448 0.000001093 0.000000005 4 8 0.000029635 0.000004840 -0.000004553 5 7 0.000016321 -0.000006674 -0.000008465 6 7 -0.000000846 0.000002823 0.000001389 7 7 -0.000000502 0.000022680 0.000016878 8 7 -0.000013757 -0.000011610 -0.000009851 9 7 0.000033728 -0.000004604 -0.000041768 10 6 0.000013897 -0.000005088 0.000001097 11 6 -0.000015135 -0.000009733 -0.000004339 12 6 -0.000021822 0.000021551 -0.000004773 13 6 -0.000007910 -0.000018660 0.000002105 14 6 0.000006592 -0.000006975 -0.000003357 15 6 -0.000006257 -0.000004880 -0.000007954 16 6 -0.000001500 0.000016742 0.000001527 17 6 0.000001981 0.000003433 0.000003686 18 6 0.000002492 -0.000007596 0.000021679 19 6 -0.000072936 0.000014199 0.000091855 20 6 -0.000001467 0.000002410 -0.000011017 21 6 0.000003270 -0.000005855 0.000001206 22 6 0.000001871 -0.000001014 0.000013516 23 6 0.000038208 -0.000008382 -0.000053731 24 6 -0.000006874 0.000005609 0.000001434 25 6 0.000001292 0.000003260 -0.000007069 26 6 -0.000013714 0.000004172 -0.000014224 27 6 -0.000004123 0.000002201 0.000009197 28 6 0.000000825 0.000001046 -0.000001092 29 6 0.000000795 0.000004352 -0.000002270 30 6 0.000004390 0.000002100 -0.000001048 31 6 -0.000002411 -0.000017546 0.000007006 32 1 -0.000001240 0.000001843 0.000001719 33 1 0.000001502 -0.000007533 -0.000001357 34 1 -0.000011778 0.000006609 0.000008026 35 1 0.000004076 0.000005375 -0.000004246 36 1 0.000002768 -0.000003544 0.000001057 37 1 0.000000129 -0.000003312 -0.000000215 38 1 0.000001049 -0.000001443 -0.000000379 39 1 0.000000164 0.000002006 -0.000000466 40 1 0.000000606 -0.000001348 0.000001642 41 1 0.000001938 0.000002807 -0.000002643 42 1 0.000004088 -0.000000558 0.000000841 43 1 -0.000001062 -0.000001186 0.000003031 44 1 -0.000006207 0.000002201 -0.000004613 45 1 0.000001095 -0.000011980 -0.000007281 46 1 0.000004643 0.000004151 0.000001687 47 1 0.000005778 0.000004040 0.000000266 48 1 0.000005338 0.000002174 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091855 RMS 0.000014287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117938 RMS 0.000009960 Search for a local minimum. Step number 12 out of a maximum of 288 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= 2.94D-08 DEPred=-1.18D-07 R=-2.50D-01 Trust test=-2.50D-01 RLast= 6.00D-03 DXMaxT set to 1.07D-01 ITU= -1 0 0 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00176 0.00230 0.00292 0.00568 0.00903 Eigenvalues --- 0.00918 0.01089 0.01158 0.01335 0.01580 Eigenvalues --- 0.01697 0.01713 0.01762 0.01916 0.02050 Eigenvalues --- 0.02057 0.02117 0.02122 0.02134 0.02158 Eigenvalues --- 0.02159 0.02160 0.02188 0.02195 0.02207 Eigenvalues --- 0.02228 0.02236 0.02252 0.02265 0.02284 Eigenvalues --- 0.02309 0.02378 0.02409 0.02464 0.02609 Eigenvalues --- 0.02899 0.03495 0.04400 0.04802 0.05140 Eigenvalues --- 0.05463 0.05535 0.05556 0.05926 0.06388 Eigenvalues --- 0.06738 0.07432 0.08161 0.09835 0.13175 Eigenvalues --- 0.15596 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16017 0.16023 0.16034 0.16811 0.17431 Eigenvalues --- 0.18933 0.19560 0.21393 0.22032 0.22421 Eigenvalues --- 0.22962 0.23130 0.23471 0.23558 0.23644 Eigenvalues --- 0.23905 0.24264 0.24581 0.24822 0.24963 Eigenvalues --- 0.25001 0.25020 0.25148 0.25451 0.25650 Eigenvalues --- 0.26120 0.27860 0.28485 0.29555 0.29572 Eigenvalues --- 0.31990 0.32554 0.33869 0.34595 0.34691 Eigenvalues --- 0.34748 0.35002 0.35134 0.35335 0.35598 Eigenvalues --- 0.35643 0.35648 0.35675 0.35725 0.35780 Eigenvalues --- 0.35827 0.35829 0.36097 0.36167 0.36242 Eigenvalues --- 0.36803 0.39724 0.40980 0.41509 0.42164 Eigenvalues --- 0.42802 0.44126 0.45153 0.45183 0.45305 Eigenvalues --- 0.46322 0.46430 0.46690 0.46845 0.47900 Eigenvalues --- 0.47936 0.48258 0.48740 0.49511 0.50351 Eigenvalues --- 0.51175 0.53056 0.53266 0.54278 0.57897 Eigenvalues --- 0.61576 0.64062 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.98365654D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53264 1.07426 -0.23745 -0.37582 0.01304 RFO-DIIS coefs: 0.00566 -0.01234 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036157 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30978 0.00000 -0.00002 0.00003 0.00001 3.30979 R2 3.26633 0.00001 -0.00003 0.00005 0.00002 3.26635 R3 2.58674 0.00000 -0.00001 0.00001 0.00000 2.58674 R4 2.55711 0.00000 0.00000 -0.00000 0.00000 2.55711 R5 2.66801 0.00001 -0.00004 0.00003 -0.00000 2.66801 R6 1.83808 0.00001 -0.00000 0.00001 0.00001 1.83809 R7 2.56791 0.00001 0.00002 0.00000 0.00002 2.56793 R8 2.55691 -0.00001 0.00001 -0.00002 -0.00001 2.55690 R9 2.73852 0.00002 -0.00003 0.00005 0.00002 2.73854 R10 2.49791 0.00000 -0.00001 0.00001 0.00000 2.49791 R11 2.57560 0.00000 -0.00001 0.00002 0.00001 2.57561 R12 2.49395 0.00002 -0.00001 0.00003 0.00002 2.49397 R13 2.45906 -0.00000 0.00001 -0.00002 -0.00001 2.45905 R14 2.61355 0.00001 -0.00001 0.00001 0.00000 2.61355 R15 2.18396 -0.00000 -0.00000 -0.00000 -0.00000 2.18395 R16 2.03931 0.00000 0.00000 -0.00000 0.00000 2.03931 R17 2.03885 -0.00000 -0.00000 -0.00000 -0.00000 2.03885 R18 2.94730 -0.00001 -0.00017 0.00015 -0.00002 2.94728 R19 2.05953 0.00001 0.00003 -0.00002 0.00000 2.05953 R20 2.05713 -0.00000 -0.00000 -0.00000 -0.00001 2.05712 R21 2.97163 -0.00000 -0.00003 0.00002 -0.00001 2.97162 R22 2.88867 -0.00001 -0.00005 0.00002 -0.00003 2.88864 R23 2.90967 -0.00000 -0.00005 0.00003 -0.00001 2.90965 R24 2.84840 0.00001 0.00001 -0.00001 0.00000 2.84840 R25 2.06177 0.00000 0.00001 -0.00002 -0.00001 2.06177 R26 2.06055 0.00000 -0.00000 0.00001 0.00000 2.06055 R27 2.06355 -0.00001 0.00003 -0.00003 -0.00001 2.06355 R28 2.06244 -0.00000 0.00000 -0.00000 0.00000 2.06244 R29 2.59102 -0.00000 -0.00001 0.00002 0.00000 2.59103 R30 2.03730 0.00000 -0.00000 0.00000 0.00000 2.03731 R31 2.78164 -0.00000 -0.00000 -0.00001 -0.00001 2.78163 R32 2.70172 0.00000 -0.00001 0.00000 -0.00000 2.70172 R33 2.65230 0.00001 -0.00000 0.00001 0.00001 2.65231 R34 2.65122 -0.00000 -0.00001 0.00001 0.00000 2.65123 R35 2.61932 -0.00000 -0.00001 0.00001 -0.00000 2.61931 R36 2.04699 -0.00000 0.00000 -0.00001 -0.00000 2.04698 R37 2.65139 -0.00001 0.00001 -0.00001 -0.00000 2.65139 R38 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 R39 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R40 2.62164 0.00000 -0.00001 0.00001 0.00000 2.62164 R41 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R42 2.04446 -0.00000 0.00001 -0.00001 -0.00000 2.04445 R43 2.64021 -0.00001 0.00001 -0.00002 -0.00001 2.64020 R44 2.63599 -0.00002 -0.00002 0.00001 -0.00001 2.63597 R45 2.61723 0.00000 -0.00001 0.00001 -0.00000 2.61723 R46 2.04121 -0.00000 -0.00001 0.00001 -0.00000 2.04121 R47 2.61826 0.00000 0.00001 -0.00001 0.00000 2.61826 R48 2.63120 0.00000 -0.00001 0.00001 0.00001 2.63121 R49 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R50 2.61555 0.00000 -0.00001 0.00001 -0.00000 2.61554 R51 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A1 1.55681 0.00000 0.00002 -0.00002 0.00000 1.55681 A2 1.88020 -0.00003 0.00001 -0.00009 -0.00008 1.88013 A3 1.90895 -0.00000 -0.00003 0.00003 -0.00000 1.90895 A4 2.10751 0.00000 -0.00004 0.00004 -0.00000 2.10751 A5 2.26495 -0.00000 0.00007 -0.00006 0.00001 2.26496 A6 1.79001 0.00001 0.00001 -0.00000 0.00001 1.79002 A7 1.79241 0.00000 0.00000 0.00001 0.00001 1.79243 A8 1.96890 0.00001 0.00001 0.00002 0.00003 1.96893 A9 2.00671 -0.00001 -0.00000 -0.00001 -0.00002 2.00670 A10 2.12425 0.00000 0.00000 0.00000 0.00001 2.12426 A11 2.15220 0.00000 -0.00000 0.00001 0.00001 2.15221 A12 1.92667 0.00000 0.00002 -0.00002 -0.00000 1.92667 A13 2.14602 -0.00000 0.00003 -0.00003 -0.00000 2.14602 A14 2.21049 0.00000 -0.00005 0.00005 0.00001 2.21050 A15 1.96585 0.00001 -0.00007 0.00005 -0.00002 1.96583 A16 1.90639 0.00000 0.00011 -0.00007 0.00004 1.90643 A17 1.85465 0.00000 -0.00004 0.00002 -0.00002 1.85463 A18 1.92606 -0.00000 -0.00009 0.00014 0.00004 1.92611 A19 1.91059 -0.00001 0.00008 -0.00015 -0.00007 1.91052 A20 1.89801 0.00000 0.00001 0.00001 0.00002 1.89803 A21 1.91617 -0.00001 0.00001 -0.00005 -0.00004 1.91614 A22 1.92736 0.00001 0.00011 -0.00004 0.00007 1.92743 A23 1.86466 0.00001 0.00010 -0.00009 0.00002 1.86468 A24 1.90990 0.00001 -0.00013 0.00015 0.00001 1.90991 A25 1.91538 -0.00000 -0.00002 0.00001 -0.00001 1.91537 A26 1.93000 -0.00002 -0.00007 0.00001 -0.00006 1.92994 A27 1.94717 -0.00001 0.00003 -0.00006 -0.00003 1.94714 A28 1.92496 0.00002 0.00005 -0.00002 0.00004 1.92500 A29 1.88269 -0.00001 -0.00000 -0.00004 -0.00005 1.88264 A30 1.91882 0.00000 -0.00002 0.00004 0.00001 1.91884 A31 1.90123 0.00001 -0.00007 0.00009 0.00002 1.90125 A32 1.88750 -0.00000 0.00002 -0.00001 0.00001 1.88751 A33 1.92429 -0.00001 0.00004 -0.00007 -0.00003 1.92426 A34 1.92543 -0.00000 -0.00002 0.00003 0.00001 1.92545 A35 1.92814 -0.00000 0.00001 -0.00001 -0.00001 1.92813 A36 1.89841 0.00000 -0.00002 0.00003 0.00001 1.89842 A37 1.89430 0.00000 0.00002 -0.00002 -0.00000 1.89430 A38 1.89249 0.00000 -0.00002 0.00004 0.00002 1.89251 A39 1.98050 -0.00001 -0.00002 0.00001 -0.00001 1.98048 A40 2.13691 0.00001 -0.00007 0.00010 0.00003 2.13694 A41 2.16577 -0.00000 0.00009 -0.00010 -0.00001 2.16576 A42 1.93070 -0.00000 -0.00000 0.00000 0.00000 1.93070 A43 2.10807 0.00000 -0.00004 0.00005 0.00000 2.10807 A44 2.24412 -0.00000 0.00004 -0.00005 -0.00001 2.24412 A45 1.98779 -0.00001 -0.00000 -0.00001 -0.00002 1.98777 A46 2.08637 -0.00000 0.00002 -0.00003 -0.00001 2.08637 A47 2.20895 0.00001 -0.00002 0.00004 0.00002 2.20897 A48 2.11764 0.00000 0.00001 -0.00000 0.00000 2.11764 A49 2.09493 0.00000 -0.00001 0.00001 -0.00000 2.09493 A50 2.07062 -0.00000 0.00001 -0.00001 -0.00000 2.07061 A51 2.11069 0.00001 -0.00000 0.00001 0.00001 2.11069 A52 2.09740 -0.00000 0.00002 -0.00002 0.00001 2.09740 A53 2.07491 -0.00000 -0.00002 0.00001 -0.00001 2.07490 A54 2.09382 -0.00000 0.00000 -0.00001 -0.00000 2.09382 A55 2.10037 0.00000 -0.00001 0.00002 0.00001 2.10037 A56 2.08895 -0.00000 0.00001 -0.00001 -0.00000 2.08895 A57 2.09656 -0.00003 -0.00001 -0.00002 -0.00003 2.09653 A58 2.09973 0.00002 0.00001 0.00001 0.00002 2.09975 A59 2.08689 0.00000 -0.00000 0.00001 0.00000 2.08690 A60 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A61 2.08911 -0.00000 0.00001 -0.00001 0.00000 2.08911 A62 2.09892 -0.00000 -0.00001 0.00001 -0.00000 2.09891 A63 2.10912 -0.00000 -0.00000 0.00000 -0.00000 2.10911 A64 2.08215 0.00000 0.00000 0.00000 0.00001 2.08216 A65 2.09191 0.00000 -0.00000 -0.00000 -0.00001 2.09190 A66 2.10135 0.00003 0.00010 -0.00010 0.00000 2.10136 A67 2.14282 -0.00004 -0.00011 0.00009 -0.00002 2.14279 A68 2.03864 0.00001 0.00001 0.00001 0.00002 2.03866 A69 2.09235 -0.00001 -0.00002 0.00001 -0.00001 2.09234 A70 2.09036 0.00001 -0.00001 0.00002 0.00001 2.09037 A71 2.10043 -0.00000 0.00003 -0.00003 0.00000 2.10043 A72 2.06927 0.00000 -0.00001 0.00001 0.00000 2.06927 A73 2.07169 -0.00000 0.00001 -0.00001 -0.00000 2.07169 A74 2.14222 -0.00000 0.00000 -0.00000 -0.00000 2.14222 A75 2.05973 -0.00000 0.00001 -0.00001 -0.00000 2.05973 A76 2.09879 -0.00000 0.00003 -0.00003 -0.00001 2.09878 A77 2.12466 0.00000 -0.00004 0.00004 0.00001 2.12467 A78 2.07892 -0.00000 -0.00002 0.00001 -0.00000 2.07892 A79 2.12284 0.00000 -0.00001 0.00002 0.00001 2.12284 A80 2.08143 -0.00000 0.00003 -0.00003 -0.00001 2.08142 A81 2.08368 -0.00001 -0.00006 0.00006 -0.00000 2.08368 A82 2.04497 0.00001 0.00005 -0.00004 0.00001 2.04497 A83 2.15450 0.00000 0.00001 -0.00002 -0.00001 2.15450 A84 3.13838 0.00012 0.00109 0.00042 0.00151 3.13989 A85 3.14476 -0.00001 -0.00023 0.00018 -0.00005 3.14471 D1 -0.00222 0.00000 0.00011 0.00003 0.00014 -0.00207 D2 -3.14137 0.00000 -0.00004 0.00003 -0.00001 -3.14138 D3 0.00878 -0.00000 -0.00011 0.00003 -0.00009 0.00869 D4 -3.10877 -0.00000 -0.00011 0.00003 -0.00007 -3.10885 D5 1.21377 0.00000 0.00030 -0.00017 0.00013 1.21391 D6 -0.89367 -0.00001 0.00039 -0.00030 0.00009 -0.89358 D7 -2.99343 -0.00000 0.00035 -0.00023 0.00011 -2.99332 D8 0.00491 0.00000 -0.00009 0.00030 0.00021 0.00512 D9 3.08849 0.00001 -0.00015 0.00045 0.00030 3.08879 D10 -0.00652 -0.00001 -0.00003 -0.00018 -0.00021 -0.00673 D11 3.13541 -0.00000 0.00006 -0.00020 -0.00014 3.13527 D12 -3.08324 -0.00001 0.00005 -0.00035 -0.00031 -3.08355 D13 0.05869 -0.00001 0.00013 -0.00037 -0.00024 0.05845 D14 -1.65410 0.00000 -0.00009 -0.00006 -0.00015 -1.65425 D15 2.48242 -0.00000 -0.00000 -0.00022 -0.00022 2.48219 D16 0.43776 -0.00001 -0.00006 -0.00021 -0.00026 0.43749 D17 1.41627 0.00001 -0.00017 0.00013 -0.00004 1.41623 D18 -0.73039 0.00000 -0.00008 -0.00003 -0.00012 -0.73051 D19 -2.77505 -0.00000 -0.00014 -0.00002 -0.00015 -2.77521 D20 -0.00189 0.00000 0.00019 -0.00034 -0.00015 -0.00205 D21 3.13319 -0.00000 0.00002 -0.00007 -0.00005 3.13314 D22 -0.00186 -0.00001 -0.00021 0.00024 0.00003 -0.00183 D23 -3.13683 -0.00000 -0.00003 -0.00004 -0.00007 -3.13690 D24 0.00495 0.00001 0.00013 -0.00003 0.00011 0.00506 D25 -3.13699 0.00000 0.00004 -0.00001 0.00003 -3.13696 D26 -0.00503 -0.00000 -0.00008 -0.00007 -0.00015 -0.00518 D27 3.13408 -0.00000 0.00008 -0.00007 0.00000 3.13408 D28 0.01217 0.00000 -0.00001 0.00009 0.00009 0.01226 D29 3.14132 0.00000 0.00004 0.00004 0.00008 3.14140 D30 0.93696 -0.00001 -0.00027 -0.00012 -0.00040 0.93657 D31 3.05493 0.00000 -0.00021 -0.00011 -0.00032 3.05460 D32 -1.10754 -0.00001 -0.00040 0.00000 -0.00039 -1.10793 D33 3.07259 -0.00000 -0.00025 -0.00007 -0.00032 3.07227 D34 -1.09263 0.00001 -0.00019 -0.00006 -0.00025 -1.09288 D35 1.02809 -0.00001 -0.00037 0.00005 -0.00032 1.02777 D36 -1.12225 -0.00000 -0.00024 -0.00008 -0.00031 -1.12256 D37 0.99571 0.00001 -0.00018 -0.00006 -0.00024 0.99547 D38 3.11644 -0.00001 -0.00036 0.00005 -0.00031 3.11613 D39 -1.03674 -0.00001 -0.00009 0.00009 0.00000 -1.03674 D40 1.10106 -0.00000 -0.00006 0.00009 0.00002 1.10108 D41 -3.12420 -0.00000 -0.00001 0.00004 0.00003 -3.12417 D42 3.13526 -0.00000 -0.00009 0.00008 -0.00001 3.13525 D43 -1.01013 -0.00000 -0.00007 0.00008 0.00001 -1.01012 D44 1.04780 -0.00000 -0.00002 0.00003 0.00001 1.04782 D45 1.02337 0.00001 0.00007 -0.00004 0.00003 1.02340 D46 -3.12201 0.00001 0.00009 -0.00004 0.00005 -3.12196 D47 -1.06408 0.00001 0.00014 -0.00008 0.00005 -1.06403 D48 -0.03026 0.00001 0.00004 0.00006 0.00010 -0.03015 D49 -3.14141 0.00001 0.00008 0.00008 0.00016 -3.14125 D50 2.04624 -0.00000 0.00011 -0.00004 0.00007 2.04630 D51 -1.06491 0.00000 0.00014 -0.00002 0.00012 -1.06480 D52 -2.12833 -0.00001 -0.00011 0.00016 0.00004 -2.12828 D53 1.04371 -0.00000 -0.00008 0.00018 0.00009 1.04380 D54 1.01758 0.00001 -0.00001 0.00004 0.00003 1.01761 D55 3.11474 0.00001 -0.00003 0.00006 0.00003 3.11477 D56 -1.07619 0.00001 -0.00006 0.00012 0.00006 -1.07613 D57 -1.12374 -0.00000 -0.00008 0.00007 -0.00000 -1.12374 D58 0.97342 -0.00000 -0.00010 0.00009 -0.00001 0.97341 D59 3.06567 -0.00000 -0.00013 0.00015 0.00003 3.06570 D60 3.09404 -0.00000 -0.00004 0.00001 -0.00003 3.09401 D61 -1.09199 -0.00000 -0.00006 0.00003 -0.00004 -1.09202 D62 1.00026 -0.00000 -0.00009 0.00009 -0.00000 1.00026 D63 2.30774 0.00000 0.00001 -0.00009 -0.00009 2.30765 D64 -0.83115 -0.00000 -0.00017 -0.00009 -0.00026 -0.83141 D65 -1.82108 -0.00000 0.00006 -0.00015 -0.00009 -1.82117 D66 1.32322 -0.00001 -0.00011 -0.00015 -0.00027 1.32295 D67 0.25277 0.00000 -0.00003 -0.00003 -0.00006 0.25272 D68 -2.88612 -0.00000 -0.00020 -0.00003 -0.00023 -2.88635 D69 -0.01356 0.00000 0.00009 -0.00007 0.00002 -0.01353 D70 3.14151 0.00000 0.00004 -0.00001 0.00003 3.14154 D71 3.10162 -0.00000 0.00008 -0.00007 0.00001 3.10163 D72 -0.02650 -0.00000 0.00003 -0.00002 0.00002 -0.02648 D73 2.85764 0.00000 0.00003 0.00024 0.00027 2.85791 D74 -0.28421 0.00000 0.00006 0.00022 0.00028 -0.28393 D75 -0.29811 0.00000 0.00008 0.00018 0.00026 -0.29785 D76 2.84322 0.00000 0.00012 0.00016 0.00027 2.84350 D77 3.12808 0.00000 -0.00000 0.00002 0.00002 3.12810 D78 -0.03460 0.00000 0.00001 0.00002 0.00003 -0.03457 D79 -0.01326 0.00000 -0.00004 0.00005 0.00001 -0.01325 D80 3.10724 0.00000 -0.00003 0.00005 0.00002 3.10726 D81 -3.13007 -0.00000 0.00000 -0.00002 -0.00002 -3.13009 D82 0.00594 -0.00000 0.00001 -0.00003 -0.00002 0.00592 D83 0.01127 -0.00000 0.00004 -0.00005 -0.00001 0.01126 D84 -3.13590 -0.00000 0.00004 -0.00005 -0.00001 -3.13591 D85 0.00601 -0.00000 0.00001 -0.00002 -0.00001 0.00600 D86 3.13705 0.00000 0.00001 -0.00001 0.00000 3.13705 D87 -3.11476 -0.00000 0.00000 -0.00002 -0.00002 -3.11477 D88 0.01628 -0.00000 0.00000 -0.00001 -0.00001 0.01627 D89 -3.14129 0.00000 0.00000 0.00000 0.00001 -3.14129 D90 0.00343 0.00000 0.00001 -0.00001 0.00000 0.00343 D91 0.01079 0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12768 -0.00000 0.00001 -0.00002 -0.00001 -3.12768 D93 3.13934 -0.00000 -0.00001 -0.00000 -0.00001 3.13934 D94 -0.00154 -0.00000 -0.00000 -0.00000 -0.00001 -0.00155 D95 -0.00538 -0.00000 -0.00002 0.00001 -0.00000 -0.00539 D96 3.13692 -0.00000 -0.00001 0.00001 -0.00000 3.13691 D97 -0.00207 0.00000 -0.00001 0.00002 0.00001 -0.00206 D98 -3.13805 0.00000 -0.00002 0.00002 0.00001 -3.13804 D99 3.13881 0.00000 -0.00001 0.00002 0.00001 3.13882 D100 0.00283 0.00000 -0.00002 0.00002 0.00000 0.00284 D101 -3.11503 0.00000 0.00000 0.00005 0.00005 -3.11498 D102 0.01661 0.00000 -0.00000 0.00004 0.00004 0.01665 D103 -0.00212 -0.00000 -0.00003 0.00003 0.00000 -0.00212 D104 3.12952 -0.00000 -0.00003 0.00002 -0.00001 3.12951 D105 -0.02014 0.00000 0.00019 -0.00016 0.00003 -0.02011 D106 3.11276 -0.00000 0.00003 -0.00010 -0.00007 3.11269 D107 -3.13232 0.00001 0.00022 -0.00014 0.00008 -3.13224 D108 0.00059 -0.00000 0.00006 -0.00008 -0.00002 0.00057 D109 -3.14097 0.00000 -0.00002 0.00002 -0.00000 -3.14097 D110 0.00282 0.00000 -0.00002 0.00004 0.00002 0.00284 D111 0.01063 0.00000 -0.00002 0.00003 0.00001 0.01065 D112 -3.12876 0.00000 -0.00002 0.00005 0.00003 -3.12873 D113 -3.14120 0.00000 0.00005 -0.00005 0.00000 -3.14119 D114 -0.00156 -0.00000 -0.00001 0.00002 0.00001 -0.00155 D115 -0.00180 -0.00000 0.00005 -0.00007 -0.00002 -0.00182 D116 3.13783 -0.00000 -0.00001 -0.00000 -0.00001 3.13782 D117 0.00020 -0.00000 -0.00003 0.00003 -0.00000 0.00020 D118 3.14110 -0.00000 -0.00010 0.00009 -0.00001 3.14109 D119 -3.13940 -0.00000 0.00003 -0.00004 -0.00001 -3.13941 D120 0.00150 -0.00000 -0.00004 0.00003 -0.00002 0.00148 D121 3.13345 -0.00000 -0.00019 0.00011 -0.00007 3.13338 D122 0.00037 0.00000 -0.00003 0.00005 0.00002 0.00039 D123 -0.00746 -0.00000 -0.00012 0.00005 -0.00007 -0.00753 D124 -3.14055 0.00000 0.00004 -0.00002 0.00003 -3.14052 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.283241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969979 8.010925 6.699491 2 9 0 -2.033473 10.789256 2.800065 3 9 0 2.406548 9.467159 -0.048116 4 8 0 1.098090 8.412648 4.445940 5 7 0 1.097003 11.200531 5.087180 6 7 0 2.087187 10.997088 5.995326 7 7 0 2.701671 12.574240 4.491574 8 7 0 -0.502729 7.343908 6.488871 9 7 0 3.744378 4.187877 11.996049 10 6 0 3.021619 11.842447 5.595997 11 6 0 1.489701 12.141997 4.198257 12 6 0 -0.116018 10.408473 5.123584 13 6 0 -0.056972 9.176048 4.169596 14 6 0 -1.350840 8.303269 4.361833 15 6 0 -1.347568 7.074491 3.434021 16 6 0 -1.475708 7.862756 5.797916 17 6 0 -2.181778 7.317810 8.072795 18 6 0 -0.871823 7.032989 7.784971 19 6 0 2.970400 4.672692 11.287845 20 6 0 0.116977 6.436759 8.697930 21 6 0 -0.091321 6.414563 10.085753 22 6 0 0.837935 5.836790 10.936566 23 6 0 2.009850 5.269850 10.413342 24 6 0 2.233254 5.296589 9.029745 25 6 0 1.296249 5.875069 8.185934 26 6 0 0.061338 9.649582 2.721014 27 6 0 1.190998 9.331054 1.963127 28 6 0 1.301440 9.792268 0.661877 29 6 0 0.329325 10.573977 0.058886 30 6 0 -0.801631 10.900368 0.802608 31 6 0 -0.910027 10.436444 2.102116 32 1 0 3.960320 11.939104 6.119519 33 1 0 0.870644 12.468481 3.377142 34 1 0 0.974747 7.992878 5.314660 35 1 0 -2.213636 8.926220 4.121246 36 1 0 -2.722403 7.142003 8.988824 37 1 0 -0.977895 6.869414 10.510555 38 1 0 0.669498 5.828720 12.006264 39 1 0 3.139137 4.863480 8.624085 40 1 0 1.470201 5.891112 7.118252 41 1 0 1.978258 8.733583 2.399011 42 1 0 0.458745 10.915420 -0.959681 43 1 0 -1.596682 11.507865 0.389735 44 1 0 -0.966238 11.042235 4.872065 45 1 0 -0.226237 10.066754 6.151246 46 1 0 -0.466471 6.460735 3.623603 47 1 0 -2.240515 6.469160 3.603266 48 1 0 -1.334927 7.385932 2.388080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878697 0.000000 3 F 8.749734 5.438186 0.000000 4 O 4.667875 4.261908 4.797978 0.000000 5 N 5.414192 3.898708 5.575908 2.860678 0.000000 6 N 5.915061 5.218499 6.242264 3.171472 1.358891 7 N 7.606993 5.335631 5.509068 4.460089 2.194717 8 N 2.564488 5.274551 7.463530 2.806847 4.404250 9 N 9.367594 12.709363 13.218265 9.047413 10.194037 10 C 7.197048 5.872002 6.154374 4.097086 2.091674 11 C 6.573482 4.024625 5.101671 3.758024 1.353053 12 C 4.046827 3.036507 5.830600 2.432401 1.449173 13 C 4.030321 2.895619 4.893135 1.411848 2.504426 14 C 2.858622 3.014173 5.909336 2.452814 3.861631 15 C 3.764628 3.830385 5.651860 2.965787 5.072777 16 C 1.751466 4.226419 7.198758 2.958827 4.273726 17 C 1.728478 6.314635 9.571920 5.011017 5.894051 18 C 2.556733 6.348879 8.833468 4.114990 5.340670 19 C 8.214920 11.597134 12.321074 8.019008 9.196225 20 C 4.000132 7.638945 9.535134 4.790213 6.057350 21 C 4.722480 8.717290 10.874419 6.100371 7.021634 22 C 6.097531 9.948596 11.674903 6.987915 7.940539 23 C 6.790058 10.235932 11.279046 6.805761 8.023358 24 C 6.314376 9.337198 9.991559 5.657711 7.189675 25 C 4.997209 8.015227 9.051820 4.523951 6.164619 26 C 5.263303 2.386072 3.633368 2.362251 3.012771 27 C 6.441243 3.636487 2.353972 2.648861 3.641907 28 C 7.607298 4.085031 1.353163 4.032845 4.648473 29 C 7.845526 3.625358 2.356131 4.950615 5.125002 30 C 6.915478 2.349386 3.615278 4.803286 4.696005 31 C 5.591279 1.368846 4.069727 3.690772 3.677310 32 H 7.987240 6.947409 6.823814 4.840363 3.132060 33 H 6.757084 3.403926 4.806176 4.200457 2.140833 34 H 4.180782 4.815839 5.743077 0.972674 3.218032 35 H 2.838515 2.291043 6.246783 3.367003 4.131083 36 H 2.461171 7.216496 10.647947 6.070296 6.803112 37 H 4.449231 8.713843 11.388076 6.593242 7.244085 38 H 6.794825 10.801253 12.710769 8.001179 8.769997 39 H 7.136650 9.787233 9.845690 5.849732 7.539114 40 H 4.938033 7.410417 8.063602 3.692947 5.696882 41 H 6.595560 4.525553 2.590366 2.251136 3.753492 42 H 8.880042 4.512511 2.592749 5.991107 6.087133 43 H 7.343538 2.552817 4.514648 5.770179 5.423687 44 H 4.067345 2.344392 6.169662 3.370127 2.080456 45 H 3.472048 3.875374 6.761890 2.719922 2.041728 46 H 4.258136 4.676516 5.547463 2.633260 5.201171 47 H 3.534935 4.399002 6.626898 3.953926 5.977198 48 H 4.653200 3.498615 4.925971 3.347911 5.267883 6 7 8 9 10 6 N 0.000000 7 N 2.264127 0.000000 8 N 4.505216 6.450871 0.000000 9 N 9.226067 11.302012 7.637242 0.000000 10 C 1.321839 1.362952 5.784039 10.003774 0.000000 11 C 2.212976 1.319750 5.677882 11.364733 2.095276 12 C 2.441417 3.609620 3.377145 10.041377 3.481985 13 C 3.353639 4.388791 2.989059 10.029232 4.315325 14 C 4.663153 5.889047 2.482732 10.058775 5.759110 15 C 5.809010 6.911005 3.180951 10.371537 6.818896 16 C 4.749445 6.430794 1.301273 8.897802 6.008716 17 C 6.006416 8.018933 2.308399 7.765805 7.326815 18 C 5.260480 7.370331 1.383032 6.865650 6.563641 19 C 8.293902 10.425737 6.498321 1.155699 9.154515 20 C 5.655298 7.876722 2.467164 5.393802 6.876074 21 C 6.517440 8.777088 3.737713 4.829073 7.701313 22 C 7.252941 9.508137 4.883726 3.505543 8.328149 23 C 7.233678 9.428684 5.100612 2.585385 8.211548 24 C 6.459467 8.589448 4.258305 3.508803 7.433734 25 C 5.626671 7.778329 2.876427 4.832901 6.730102 26 C 4.079333 4.319706 4.453207 11.376348 4.673056 27 C 4.453926 4.381030 5.224923 11.559911 4.780796 28 C 5.524008 4.936252 6.572925 12.877911 5.613180 29 C 6.205677 5.410896 7.243643 13.962118 6.286260 30 C 5.942975 5.355692 6.713519 13.820885 6.203332 31 C 4.945170 4.829497 5.382684 12.593570 5.444437 32 H 2.100344 2.153555 6.416468 9.729428 1.079156 33 H 3.240350 2.146113 6.150631 12.292775 3.153083 34 H 3.275073 4.964737 1.995712 8.172506 4.368983 35 H 5.128134 6.132327 3.322132 10.952733 6.171480 36 H 6.852362 8.896911 3.349252 7.719425 8.160836 37 H 6.842493 9.072617 4.077361 5.630026 8.054815 38 H 8.053151 10.300599 5.840508 3.485306 9.098841 39 H 6.755599 8.759272 4.896412 3.491833 7.608489 40 H 5.264278 7.285613 2.529662 5.644980 6.335814 41 H 4.250742 4.433147 4.981310 10.765025 4.579777 42 H 7.143572 6.123608 8.316312 14.963494 7.099621 43 H 6.727142 6.036396 7.465570 14.724662 6.967483 44 H 3.253792 3.993165 4.062822 10.950948 4.131274 45 H 2.498353 4.196980 2.757594 9.191774 3.742988 46 H 5.720554 6.940133 2.998511 9.643391 6.709690 47 H 6.704706 7.904827 3.480201 10.557557 7.780311 48 H 6.145204 6.901981 4.184591 11.328723 7.009333 11 12 13 14 15 11 C 0.000000 12 C 2.537650 0.000000 13 C 3.345126 1.559632 0.000000 14 C 4.778207 2.556743 1.572512 0.000000 15 C 5.857795 3.935324 2.573568 1.539721 0.000000 16 C 5.446509 2.963807 2.527643 1.507309 2.495153 17 C 7.194761 4.745251 4.816931 3.928464 4.719464 18 C 6.674074 4.364414 4.281077 3.682519 4.377080 19 C 10.404098 8.967903 8.950681 8.934420 9.278796 20 C 7.394671 5.348341 5.295260 4.943692 5.500940 21 C 8.364552 6.369854 6.529004 6.157667 6.801412 22 C 9.251229 7.456612 7.598907 7.355363 7.911796 23 C 9.280315 7.675044 7.649478 7.557555 7.952353 24 C 8.411644 6.848980 6.626945 6.608726 6.877162 25 C 7.430570 5.650154 5.372024 5.246616 5.568578 26 C 3.230263 2.525810 1.528601 2.549332 3.020677 27 C 3.603668 3.585751 2.539677 3.642949 3.701341 28 C 4.250017 4.721835 3.811706 4.789716 4.699823 29 C 4.575976 5.086934 4.359056 5.147274 5.142948 30 C 4.280453 4.402597 3.855438 4.440117 4.675438 31 C 3.614057 3.124181 2.567250 3.138642 3.642546 32 H 3.136299 4.466683 5.251221 6.672120 7.684403 33 H 1.078913 2.875273 3.511206 4.822199 5.832567 34 H 4.327438 2.657325 1.943067 2.532307 3.126242 35 H 4.905288 2.757129 2.171624 1.091039 2.156676 36 H 8.105016 5.692376 5.870845 4.963745 5.722811 37 H 8.586865 6.502862 6.810024 6.324699 7.089150 38 H 10.074481 8.304363 8.552528 8.285076 8.894034 39 H 8.676716 7.320962 6.975374 7.082290 7.208041 40 H 6.899297 5.186650 4.670935 4.623269 4.786832 41 H 3.885005 3.822898 2.733662 3.888539 3.858102 42 H 5.401082 6.131351 5.440667 6.198100 6.109019 43 H 4.942947 5.080390 4.700577 5.109544 5.383730 44 H 2.774010 1.089858 2.191547 2.812506 4.237496 45 H 3.326446 1.088581 2.179207 2.752564 4.194560 46 H 6.036023 4.237617 2.799772 2.173021 1.090399 47 H 6.815394 4.726842 3.523610 2.175063 1.091981 48 H 5.820259 4.254935 2.830456 2.176571 1.091397 16 17 18 19 20 16 C 0.000000 17 C 2.443476 0.000000 18 C 2.236421 1.371112 0.000000 19 C 7.751368 6.624057 5.709974 0.000000 20 C 3.602804 2.539945 1.471975 4.238115 0.000000 21 C 4.732793 3.039385 2.507036 3.721999 1.403542 22 C 5.988589 4.417383 3.779777 2.454777 2.427186 23 C 6.338331 5.219391 4.280308 1.429689 2.808431 24 C 5.548543 4.949101 3.769092 2.455941 2.426668 25 C 4.163805 3.767091 2.490399 3.724292 1.402968 26 C 3.875899 6.253823 5.775899 10.325826 6.785931 27 C 4.896206 7.263389 6.590160 10.574355 7.408647 28 C 6.149347 8.554383 7.941987 11.912459 8.788660 29 C 6.598889 9.007276 8.583341 12.957237 9.580958 30 C 5.885115 8.221628 7.982164 12.765280 9.116127 31 C 4.539032 6.855089 6.624184 11.517647 7.781837 32 H 6.802239 7.930765 7.084723 8.971750 7.189944 33 H 5.707733 7.608933 7.211777 11.303209 8.078395 34 H 2.501040 4.245784 3.230115 7.119354 3.821491 35 H 2.118187 4.266467 4.336781 9.814626 5.707470 36 H 3.500803 1.078096 2.210383 6.617478 2.940080 37 H 4.841850 2.755552 2.732548 4.584627 2.161375 38 H 6.876248 5.081273 4.652445 2.673327 3.408821 39 H 6.187058 5.885558 4.636667 2.675909 3.407948 40 H 3.782730 4.035291 2.689512 4.595722 2.150426 41 H 4.923493 7.176500 6.326417 9.822757 6.958172 42 H 7.663288 10.074760 9.659846 13.974332 10.651041 43 H 6.523027 8.770879 8.674068 13.650885 9.883262 44 H 3.350499 5.059007 4.956610 9.860549 6.084489 45 H 2.558051 3.882420 3.505648 8.105495 4.447500 46 H 2.777024 4.844808 4.220044 8.587770 5.107816 47 H 2.709895 4.549764 4.435975 9.456939 5.613771 48 H 3.445891 5.747851 5.428210 10.251992 6.543941 21 22 23 24 25 21 C 0.000000 22 C 1.386081 0.000000 23 C 2.415078 1.403057 0.000000 24 C 2.787233 2.423778 1.401773 0.000000 25 C 2.413652 2.788816 2.415961 1.387312 0.000000 26 C 8.045374 9.090423 9.063701 7.966546 6.755539 27 C 8.725097 9.636241 9.411166 8.203676 7.118865 28 C 10.107329 11.019522 10.772427 9.544665 8.482683 29 C 10.863505 11.875334 11.754689 10.580742 9.437351 30 C 10.334591 11.446620 11.487967 10.406664 9.174325 31 C 8.976874 10.112354 10.212535 9.180979 7.917489 32 H 7.916272 8.378035 8.168244 7.454877 6.938291 33 H 9.087396 10.056107 10.130459 9.232804 8.171824 34 H 5.137207 6.022728 5.872212 4.759797 3.582274 35 H 6.810873 8.081167 8.414116 7.552643 6.176609 36 H 2.941941 4.263014 5.284736 5.288267 4.289443 37 H 1.083218 2.131909 3.390380 3.870149 3.400635 38 H 2.147189 1.082908 2.155523 3.404139 3.871678 39 H 3.870166 3.404472 2.154499 1.082944 2.147446 40 H 3.393879 3.870689 3.396294 2.142315 1.081879 41 H 8.291382 9.087441 8.730862 7.472923 6.490355 42 H 11.939928 12.940516 12.791562 11.597792 10.476107 43 H 11.055343 12.219824 12.344740 11.309206 10.043812 44 H 7.025907 8.193282 8.537170 7.780456 6.542184 45 H 5.370014 6.474901 6.795281 6.090101 4.901851 46 H 6.473194 7.454543 7.324680 6.153871 4.925956 47 H 6.829689 7.978348 8.116717 7.129951 5.819148 48 H 7.857753 8.955321 8.948194 7.823617 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.397134 0.000000 28 C 2.407957 1.384979 0.000000 29 C 2.830768 2.431764 1.385524 0.000000 30 C 2.447338 2.789287 2.381302 1.392377 0.000000 31 C 1.394897 2.378132 2.716586 2.393679 1.384087 32 H 5.656307 5.634417 6.439285 7.195761 7.212814 33 H 3.005274 3.456228 3.836713 3.859145 3.447275 34 H 3.210294 3.615281 4.999292 5.890824 5.653993 35 H 2.767564 4.051284 5.007298 5.067990 4.111493 36 H 7.302233 8.334691 9.620460 10.041677 9.210255 37 H 8.335844 9.155452 10.523065 11.165572 10.513035 38 H 10.059061 10.649080 12.033461 12.859745 12.385788 39 H 8.199139 8.253656 9.542895 10.670870 10.637160 40 H 5.953712 6.203746 7.545348 8.547834 8.375036 41 H 2.148796 1.080160 2.143952 3.403266 3.869270 42 H 3.912517 3.404294 2.145007 1.082040 2.166665 43 H 3.411321 3.871076 3.378823 2.165897 1.082415 44 H 2.760873 4.005462 4.942718 5.006440 4.075255 45 H 3.467452 4.482204 5.704586 6.138630 5.443704 46 H 3.355890 3.707171 4.795461 5.500842 5.270739 47 H 4.023926 4.759808 5.678051 6.001352 5.435961 48 H 2.680394 3.216269 3.964929 4.284683 3.892222 31 32 33 34 35 31 C 0.000000 32 H 6.489823 0.000000 33 H 2.987584 4.164969 0.000000 34 H 4.454641 5.013397 4.878098 0.000000 35 H 2.838496 7.154600 4.755427 3.530036 0.000000 36 H 7.846323 8.712284 8.530670 5.281324 5.209183 37 H 9.134011 8.328801 9.254849 5.663241 6.825011 38 H 11.037127 9.100554 10.889841 7.039482 8.948769 39 H 9.486292 7.550607 9.513807 5.042818 8.089104 40 H 7.175454 6.616371 7.590596 2.813510 5.636007 41 H 3.366018 5.295858 4.016593 3.171229 4.535987 42 H 3.387854 7.963920 4.624900 6.940812 6.075718 43 H 2.133468 7.993539 3.991877 6.574365 4.579268 44 H 2.835976 5.160571 2.764617 3.641688 2.568511 45 H 4.123068 4.586281 3.829764 2.538345 3.061286 46 H 4.279945 7.472524 6.159678 2.698935 3.062491 47 H 4.445558 8.643042 6.761826 3.948227 2.511208 48 H 3.093208 7.917995 5.628063 3.777281 2.479613 36 37 38 39 40 36 H 0.000000 37 H 2.330940 0.000000 38 H 4.725955 2.456439 0.000000 39 H 6.299393 4.953028 4.297667 0.000000 40 H 4.758329 4.296274 4.953552 2.471621 0.000000 41 H 8.249544 8.832390 10.121778 7.421380 5.532539 42 H 11.105455 12.247465 13.929632 11.647277 9.566593 43 H 9.709394 11.150297 13.127529 11.592254 9.285829 44 H 5.936634 7.014637 8.986276 8.313168 6.125002 45 H 4.778793 5.458163 7.283166 6.671937 4.609662 46 H 5.859944 6.917997 8.482857 6.368395 4.035807 47 H 5.448776 7.033140 8.915644 7.531765 5.143800 48 H 6.749400 8.146709 9.947466 8.078847 5.698926 41 42 43 44 45 41 H 0.000000 42 H 4.283707 0.000000 43 H 4.951165 2.529169 0.000000 44 H 4.485079 6.004658 4.550336 0.000000 45 H 4.551528 7.194075 6.095074 1.770725 0.000000 46 H 3.555582 6.458075 6.099902 4.774784 4.410222 47 H 4.937194 6.919228 6.010811 4.913923 4.846874 48 H 3.576797 5.184790 4.588271 4.435613 4.751569 46 47 48 46 H 0.000000 47 H 1.774180 0.000000 48 H 1.771079 1.771225 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): 0.2310797 0.0718982 0.0651670 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 3114.9842618831 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9258518331 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.000576 0.000076 -0.000103 Rot= 1.000000 -0.000003 -0.000012 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86099020 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0034 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 -0.000002297 0.000003420 0.000000659 2 9 0.000002514 -0.000002100 0.000005505 3 9 0.000000586 0.000001219 0.000000481 4 8 0.000013589 -0.000007533 0.000010767 5 7 0.000024368 -0.000023004 -0.000014992 6 7 -0.000018296 0.000022240 0.000017951 7 7 0.000001582 0.000016212 0.000010591 8 7 0.000002928 0.000003385 -0.000009298 9 7 -0.000000450 0.000006900 0.000004924 10 6 0.000009565 -0.000015548 -0.000016554 11 6 -0.000014511 0.000006614 0.000011062 12 6 -0.000012615 0.000013495 -0.000000932 13 6 -0.000010987 -0.000008357 -0.000005861 14 6 0.000006800 -0.000007622 0.000000396 15 6 -0.000002390 -0.000006664 -0.000006722 16 6 -0.000006698 -0.000001256 -0.000000872 17 6 -0.000000215 0.000000710 -0.000000875 18 6 -0.000003783 -0.000006946 0.000011905 19 6 0.000001906 -0.000011541 -0.000007431 20 6 -0.000001437 0.000002257 -0.000005494 21 6 0.000000279 -0.000003343 0.000001311 22 6 -0.000001205 0.000001341 0.000000175 23 6 -0.000002766 0.000006257 0.000002795 24 6 0.000002179 -0.000000017 0.000000952 25 6 0.000002554 0.000001988 -0.000000249 26 6 -0.000006797 0.000006883 -0.000009640 27 6 -0.000001622 0.000000992 0.000004751 28 6 0.000002273 0.000001500 -0.000002644 29 6 -0.000002027 0.000002919 -0.000000904 30 6 0.000004638 0.000000679 -0.000002993 31 6 -0.000000426 -0.000007144 0.000003782 32 1 -0.000001939 0.000001593 0.000000996 33 1 0.000000268 -0.000004365 -0.000000781 34 1 -0.000002293 0.000004003 0.000002426 35 1 0.000000857 0.000004210 -0.000002847 36 1 0.000001409 -0.000003320 -0.000000238 37 1 -0.000001153 -0.000002422 -0.000000915 38 1 -0.000000337 -0.000000858 -0.000000430 39 1 0.000000547 0.000001457 0.000000803 40 1 0.000000752 -0.000001089 0.000001477 41 1 0.000002011 0.000002585 -0.000002470 42 1 0.000003523 0.000000210 0.000000332 43 1 -0.000001087 -0.000000371 0.000001760 44 1 -0.000000545 0.000000996 -0.000001247 45 1 0.000000192 -0.000006312 -0.000002061 46 1 0.000002475 0.000002427 0.000000334 47 1 0.000004503 0.000002915 -0.000000294 48 1 0.000003578 0.000000408 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024368 RMS 0.000006654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021804 RMS 0.000003856 Search for a local minimum. Step number 13 out of a maximum of 288 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= -1.13D-07 DEPred=-1.28D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 2.14D-03 DXMaxT set to 1.07D-01 ITU= 0 -1 0 0 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00215 0.00229 0.00324 0.00589 0.00891 Eigenvalues --- 0.00913 0.01086 0.01126 0.01344 0.01576 Eigenvalues --- 0.01704 0.01762 0.01777 0.01940 0.02050 Eigenvalues --- 0.02057 0.02117 0.02122 0.02138 0.02158 Eigenvalues --- 0.02159 0.02161 0.02189 0.02195 0.02211 Eigenvalues --- 0.02228 0.02238 0.02252 0.02271 0.02285 Eigenvalues --- 0.02330 0.02363 0.02437 0.02501 0.02616 Eigenvalues --- 0.03128 0.04053 0.04563 0.04798 0.05140 Eigenvalues --- 0.05469 0.05540 0.05556 0.05912 0.06700 Eigenvalues --- 0.07360 0.08106 0.08296 0.09808 0.13167 Eigenvalues --- 0.15746 0.15959 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16017 0.16018 0.16060 0.16855 0.17401 Eigenvalues --- 0.19079 0.19583 0.21198 0.22039 0.22415 Eigenvalues --- 0.22958 0.23039 0.23475 0.23611 0.23635 Eigenvalues --- 0.23919 0.24370 0.24524 0.24827 0.24887 Eigenvalues --- 0.25001 0.25007 0.25119 0.25481 0.25834 Eigenvalues --- 0.26229 0.27711 0.28489 0.29571 0.29615 Eigenvalues --- 0.31704 0.32220 0.33976 0.34601 0.34687 Eigenvalues --- 0.34748 0.34988 0.35144 0.35322 0.35597 Eigenvalues --- 0.35641 0.35647 0.35675 0.35721 0.35748 Eigenvalues --- 0.35845 0.35883 0.36095 0.36190 0.36243 Eigenvalues --- 0.36967 0.39289 0.40987 0.41487 0.42161 Eigenvalues --- 0.42793 0.43894 0.45156 0.45213 0.45504 Eigenvalues --- 0.46342 0.46427 0.46717 0.46841 0.47901 Eigenvalues --- 0.47924 0.48218 0.49100 0.49812 0.50427 Eigenvalues --- 0.51180 0.53069 0.53321 0.54277 0.57885 Eigenvalues --- 0.61497 0.64048 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.97449650D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93551 -0.07824 0.68365 -0.29858 -0.29366 RFO-DIIS coefs: 0.05133 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033563 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30979 0.00000 -0.00001 0.00002 0.00001 3.30980 R2 3.26635 0.00001 -0.00001 0.00003 0.00001 3.26636 R3 2.58674 0.00000 -0.00001 0.00001 -0.00000 2.58674 R4 2.55711 -0.00000 0.00000 -0.00000 0.00000 2.55711 R5 2.66801 0.00001 -0.00002 0.00003 0.00001 2.66801 R6 1.83809 0.00000 0.00001 -0.00000 0.00001 1.83810 R7 2.56793 -0.00000 0.00002 -0.00000 0.00001 2.56795 R8 2.55690 -0.00000 0.00000 -0.00002 -0.00001 2.55689 R9 2.73854 0.00001 0.00001 0.00001 0.00002 2.73856 R10 2.49791 0.00000 -0.00000 0.00001 0.00000 2.49791 R11 2.57561 -0.00000 -0.00001 0.00001 0.00000 2.57561 R12 2.49397 0.00001 -0.00001 0.00002 0.00001 2.49398 R13 2.45905 -0.00000 -0.00001 -0.00000 -0.00001 2.45904 R14 2.61355 0.00001 -0.00001 0.00002 0.00001 2.61356 R15 2.18395 -0.00000 -0.00000 -0.00000 -0.00000 2.18395 R16 2.03931 -0.00000 -0.00000 0.00000 0.00000 2.03931 R17 2.03885 -0.00000 -0.00001 0.00000 -0.00000 2.03885 R18 2.94728 0.00000 -0.00006 0.00005 -0.00001 2.94727 R19 2.05953 0.00000 0.00001 -0.00001 0.00000 2.05954 R20 2.05712 -0.00000 -0.00001 0.00000 -0.00000 2.05712 R21 2.97162 -0.00000 -0.00000 -0.00001 -0.00001 2.97161 R22 2.88864 0.00000 0.00002 -0.00002 -0.00000 2.88864 R23 2.90965 0.00000 -0.00001 0.00000 -0.00000 2.90965 R24 2.84840 0.00000 -0.00001 0.00001 -0.00000 2.84840 R25 2.06177 0.00000 -0.00001 0.00001 -0.00000 2.06176 R26 2.06055 -0.00000 0.00000 0.00000 0.00000 2.06056 R27 2.06355 -0.00000 0.00002 -0.00002 -0.00001 2.06354 R28 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R29 2.59103 -0.00000 -0.00000 0.00001 0.00001 2.59103 R30 2.03731 0.00000 -0.00000 0.00000 -0.00000 2.03731 R31 2.78163 -0.00000 -0.00000 -0.00000 -0.00000 2.78162 R32 2.70172 0.00000 -0.00001 0.00001 -0.00000 2.70172 R33 2.65231 0.00000 -0.00000 0.00001 0.00001 2.65232 R34 2.65123 0.00000 -0.00000 0.00001 0.00000 2.65123 R35 2.61931 -0.00000 -0.00001 0.00000 -0.00000 2.61931 R36 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R37 2.65139 -0.00000 0.00001 -0.00001 0.00000 2.65139 R38 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 R39 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R40 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R41 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R42 2.04445 -0.00000 0.00000 -0.00001 -0.00000 2.04445 R43 2.64020 -0.00000 0.00001 -0.00002 -0.00000 2.64020 R44 2.63597 -0.00001 -0.00000 -0.00001 -0.00001 2.63596 R45 2.61723 0.00000 -0.00001 0.00001 0.00000 2.61723 R46 2.04121 -0.00000 -0.00001 0.00001 -0.00000 2.04121 R47 2.61826 0.00000 -0.00000 0.00000 0.00000 2.61826 R48 2.63121 0.00000 -0.00000 0.00001 0.00000 2.63122 R49 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R50 2.61554 0.00000 -0.00001 0.00001 0.00000 2.61555 R51 2.04547 0.00000 -0.00000 -0.00000 -0.00000 2.04547 A1 1.55681 0.00000 0.00000 -0.00001 -0.00000 1.55680 A2 1.88013 -0.00001 0.00006 -0.00009 -0.00003 1.88009 A3 1.90895 0.00000 -0.00003 0.00003 -0.00000 1.90895 A4 2.10751 0.00000 -0.00005 0.00004 -0.00001 2.10750 A5 2.26496 -0.00000 0.00008 -0.00005 0.00002 2.26498 A6 1.79002 0.00000 0.00000 -0.00000 -0.00000 1.79002 A7 1.79243 -0.00000 -0.00002 0.00002 -0.00000 1.79242 A8 1.96893 0.00000 0.00001 0.00000 0.00002 1.96895 A9 2.00670 0.00000 0.00002 -0.00002 0.00000 2.00670 A10 2.12426 -0.00000 -0.00001 0.00001 -0.00000 2.12426 A11 2.15221 -0.00000 -0.00001 0.00001 -0.00000 2.15221 A12 1.92667 0.00000 0.00003 -0.00003 0.00000 1.92667 A13 2.14602 -0.00000 0.00002 -0.00002 -0.00000 2.14602 A14 2.21050 0.00000 -0.00005 0.00004 -0.00000 2.21050 A15 1.96583 0.00001 0.00002 -0.00002 0.00001 1.96583 A16 1.90643 -0.00000 0.00008 -0.00005 0.00003 1.90646 A17 1.85463 -0.00000 -0.00008 0.00005 -0.00003 1.85460 A18 1.92611 -0.00000 -0.00002 0.00006 0.00004 1.92615 A19 1.91052 -0.00001 0.00001 -0.00008 -0.00006 1.91046 A20 1.89803 0.00000 -0.00001 0.00003 0.00001 1.89804 A21 1.91614 -0.00001 -0.00005 0.00000 -0.00004 1.91609 A22 1.92743 0.00000 0.00000 0.00003 0.00003 1.92746 A23 1.86468 0.00001 0.00013 -0.00007 0.00006 1.86474 A24 1.90991 0.00000 -0.00007 0.00006 -0.00001 1.90990 A25 1.91537 -0.00000 0.00004 -0.00004 0.00000 1.91537 A26 1.92994 -0.00001 -0.00006 0.00002 -0.00004 1.92989 A27 1.94714 -0.00000 0.00005 -0.00006 -0.00001 1.94713 A28 1.92500 0.00000 -0.00001 -0.00000 -0.00001 1.92499 A29 1.88264 -0.00000 -0.00001 -0.00003 -0.00003 1.88261 A30 1.91884 0.00000 -0.00002 0.00003 0.00001 1.91885 A31 1.90125 0.00000 -0.00002 0.00005 0.00002 1.90127 A32 1.88751 -0.00000 0.00001 0.00001 0.00002 1.88753 A33 1.92426 -0.00000 0.00002 -0.00004 -0.00002 1.92424 A34 1.92545 -0.00000 0.00002 -0.00001 0.00000 1.92545 A35 1.92813 -0.00000 0.00001 -0.00001 0.00000 1.92813 A36 1.89842 0.00000 -0.00003 0.00003 0.00000 1.89842 A37 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89429 A38 1.89251 0.00000 -0.00002 0.00003 0.00002 1.89252 A39 1.98048 -0.00000 -0.00001 0.00000 -0.00000 1.98048 A40 2.13694 0.00001 -0.00002 0.00006 0.00004 2.13698 A41 2.16576 -0.00001 0.00002 -0.00006 -0.00004 2.16572 A42 1.93070 0.00000 0.00001 -0.00000 0.00001 1.93071 A43 2.10807 0.00000 -0.00004 0.00003 -0.00001 2.10807 A44 2.24412 -0.00000 0.00003 -0.00003 0.00000 2.24412 A45 1.98777 -0.00000 -0.00002 -0.00000 -0.00002 1.98775 A46 2.08637 -0.00000 0.00002 -0.00003 -0.00001 2.08636 A47 2.20897 0.00000 -0.00000 0.00003 0.00002 2.20900 A48 2.11764 0.00000 0.00000 0.00000 0.00001 2.11765 A49 2.09493 0.00000 -0.00000 0.00001 0.00000 2.09494 A50 2.07061 -0.00000 -0.00000 -0.00001 -0.00001 2.07060 A51 2.11069 0.00000 -0.00000 0.00001 0.00001 2.11070 A52 2.09740 -0.00000 0.00002 -0.00001 0.00001 2.09741 A53 2.07490 -0.00000 -0.00002 0.00000 -0.00001 2.07489 A54 2.09382 -0.00000 0.00000 -0.00000 0.00000 2.09382 A55 2.10037 0.00000 -0.00001 0.00001 0.00000 2.10037 A56 2.08895 -0.00000 0.00001 -0.00001 -0.00000 2.08895 A57 2.09653 0.00000 -0.00000 0.00000 -0.00000 2.09653 A58 2.09975 -0.00000 0.00001 -0.00000 0.00000 2.09976 A59 2.08690 0.00000 -0.00001 0.00000 -0.00000 2.08689 A60 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A61 2.08911 -0.00000 0.00001 -0.00000 0.00000 2.08912 A62 2.09891 0.00000 -0.00001 0.00000 -0.00000 2.09891 A63 2.10911 0.00000 0.00000 0.00000 0.00000 2.10912 A64 2.08216 0.00000 0.00000 0.00000 0.00001 2.08216 A65 2.09190 -0.00000 -0.00001 -0.00000 -0.00001 2.09189 A66 2.10136 0.00002 0.00006 -0.00004 0.00002 2.10138 A67 2.14279 -0.00002 -0.00005 0.00002 -0.00003 2.14276 A68 2.03866 0.00000 -0.00001 0.00002 0.00001 2.03867 A69 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09233 A70 2.09037 0.00000 -0.00001 0.00002 0.00001 2.09038 A71 2.10043 -0.00000 0.00002 -0.00002 -0.00000 2.10043 A72 2.06927 0.00000 -0.00000 0.00001 0.00000 2.06927 A73 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D61 -1.09202 -0.00000 -0.00010 0.00009 -0.00002 -1.09204 D62 1.00026 -0.00000 -0.00011 0.00011 0.00000 1.00026 D63 2.30765 -0.00000 -0.00014 -0.00008 -0.00022 2.30743 D64 -0.83141 -0.00000 -0.00009 -0.00006 -0.00015 -0.83157 D65 -1.82117 -0.00000 -0.00009 -0.00014 -0.00023 -1.82140 D66 1.32295 -0.00000 -0.00004 -0.00012 -0.00017 1.32278 D67 0.25272 0.00000 -0.00013 -0.00006 -0.00018 0.25254 D68 -2.88635 0.00000 -0.00008 -0.00004 -0.00012 -2.88646 D69 -0.01353 -0.00000 -0.00000 -0.00004 -0.00004 -0.01357 D70 3.14154 -0.00000 -0.00006 0.00001 -0.00005 3.14149 D71 3.10163 0.00000 0.00010 -0.00007 0.00003 3.10166 D72 -0.02648 -0.00000 0.00005 -0.00003 0.00002 -0.02646 D73 2.85791 0.00000 0.00023 0.00018 0.00041 2.85832 D74 -0.28393 0.00000 0.00024 0.00018 0.00041 -0.28351 D75 -0.29785 0.00000 0.00028 0.00013 0.00042 -0.29743 D76 2.84350 0.00000 0.00030 0.00013 0.00043 2.84392 D77 3.12810 0.00000 0.00000 0.00002 0.00003 3.12813 D78 -0.03457 0.00000 0.00002 0.00003 0.00005 -0.03453 D79 -0.01325 0.00000 -0.00001 0.00003 0.00002 -0.01323 D80 3.10726 0.00000 0.00001 0.00003 0.00004 3.10730 D81 -3.13009 -0.00000 -0.00000 -0.00002 -0.00002 -3.13012 D82 0.00592 -0.00000 0.00001 -0.00003 -0.00003 0.00589 D83 0.01126 -0.00000 0.00001 -0.00003 -0.00002 0.01124 D84 -3.13591 -0.00000 0.00002 -0.00004 -0.00002 -3.13593 D85 0.00600 -0.00000 -0.00000 -0.00001 -0.00001 0.00599 D86 3.13705 0.00000 0.00001 -0.00000 0.00000 3.13706 D87 -3.11477 -0.00000 -0.00001 -0.00002 -0.00003 -3.11481 D88 0.01627 -0.00000 -0.00000 -0.00001 -0.00001 0.01626 D89 -3.14129 0.00000 0.00001 0.00000 0.00002 -3.14127 D90 0.00343 0.00000 0.00001 -0.00000 0.00000 0.00343 D91 0.01078 0.00000 0.00000 -0.00001 -0.00000 0.01078 D92 -3.12768 -0.00000 -0.00000 -0.00001 -0.00001 -3.12770 D93 3.13934 -0.00000 -0.00001 -0.00000 -0.00001 3.13932 D94 -0.00155 -0.00000 -0.00001 0.00000 -0.00001 -0.00156 D95 -0.00539 -0.00000 -0.00000 0.00000 -0.00000 -0.00539 D96 3.13691 -0.00000 -0.00000 0.00000 0.00000 3.13691 D97 -0.00206 0.00000 -0.00000 0.00001 0.00001 -0.00206 D98 -3.13804 0.00000 -0.00001 0.00002 0.00001 -3.13803 D99 3.13882 0.00000 -0.00000 0.00001 0.00001 3.13882 D100 0.00284 0.00000 -0.00001 0.00002 0.00001 0.00285 D101 -3.11498 0.00000 0.00001 0.00001 0.00002 -3.11496 D102 0.01665 0.00000 0.00001 0.00001 0.00002 0.01666 D103 -0.00212 -0.00000 -0.00001 0.00001 0.00000 -0.00212 D104 3.12951 -0.00000 -0.00002 0.00001 -0.00001 3.12951 D105 -0.02011 0.00000 0.00006 -0.00005 0.00001 -0.02010 D106 3.11269 -0.00000 0.00002 -0.00006 -0.00004 3.11265 D107 -3.13224 0.00000 0.00008 -0.00005 0.00003 -3.13221 D108 0.00057 -0.00000 0.00004 -0.00006 -0.00002 0.00055 D109 -3.14097 0.00000 -0.00002 0.00002 0.00000 -3.14097 D110 0.00284 0.00000 -0.00003 0.00004 0.00001 0.00285 D111 0.01065 0.00000 -0.00001 0.00002 0.00001 0.01066 D112 -3.12873 0.00000 -0.00002 0.00004 0.00002 -3.12871 D113 -3.14119 -0.00000 0.00003 -0.00003 -0.00000 -3.14120 D114 -0.00155 -0.00000 0.00001 -0.00001 0.00000 -0.00155 D115 -0.00182 -0.00000 0.00004 -0.00005 -0.00001 -0.00183 D116 3.13782 -0.00000 0.00002 -0.00003 -0.00001 3.13781 D117 0.00020 -0.00000 -0.00001 0.00000 -0.00000 0.00020 D118 3.14109 -0.00000 -0.00004 0.00004 -0.00000 3.14109 D119 -3.13941 0.00000 0.00001 -0.00002 -0.00001 -3.13942 D120 0.00148 -0.00000 -0.00002 0.00002 -0.00001 0.00147 D121 3.13338 -0.00000 -0.00008 0.00005 -0.00003 3.13335 D122 0.00039 0.00000 -0.00004 0.00005 0.00002 0.00041 D123 -0.00753 -0.00000 -0.00004 0.00001 -0.00003 -0.00756 D124 -3.14052 0.00000 -0.00000 0.00002 0.00002 -3.14050 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.406943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969913 8.011354 6.699586 2 9 0 -2.033501 10.789228 2.800072 3 9 0 2.406317 9.466961 -0.048347 4 8 0 1.098097 8.412744 4.445988 5 7 0 1.097055 11.200434 5.087283 6 7 0 2.086807 10.997174 5.995953 7 7 0 2.702054 12.573947 4.492113 8 7 0 -0.502782 7.343952 6.488819 9 7 0 3.744537 4.188073 11.995916 10 6 0 3.021528 11.842276 5.596756 11 6 0 1.490174 12.141724 4.198371 12 6 0 -0.116094 10.408541 5.123431 13 6 0 -0.056995 9.176062 4.169521 14 6 0 -1.350852 8.303278 4.361784 15 6 0 -1.347522 7.074442 3.434052 16 6 0 -1.475739 7.862875 5.797897 17 6 0 -2.181717 7.318158 8.072861 18 6 0 -0.871814 7.033150 7.784969 19 6 0 2.970488 4.672679 11.287647 20 6 0 0.116994 6.436861 8.697877 21 6 0 -0.091407 6.414329 10.085682 22 6 0 0.837876 5.836529 10.936445 23 6 0 2.009920 5.269882 10.413195 24 6 0 2.233426 5.296945 9.029622 25 6 0 1.296393 5.875454 8.185858 26 6 0 0.061265 9.649504 2.720906 27 6 0 1.190879 9.330936 1.962972 28 6 0 1.301255 9.792109 0.661701 29 6 0 0.329125 10.573827 0.058745 30 6 0 -0.801786 10.900257 0.802523 31 6 0 -0.910123 10.436357 2.102045 32 1 0 3.960018 11.938969 6.120651 33 1 0 0.871495 12.468072 3.376919 34 1 0 0.974635 7.992927 5.314674 35 1 0 -2.213628 8.926227 4.121126 36 1 0 -2.722300 7.142501 8.988942 37 1 0 -0.978093 6.868923 10.510522 38 1 0 0.669352 5.828198 12.006127 39 1 0 3.139406 4.864063 8.623938 40 1 0 1.470429 5.891734 7.118196 41 1 0 1.978159 8.733472 2.398830 42 1 0 0.458501 10.915241 -0.959836 43 1 0 -1.596848 11.507763 0.389687 44 1 0 -0.966194 11.042404 4.871753 45 1 0 -0.226533 10.066826 6.151069 46 1 0 -0.466420 6.460720 3.623730 47 1 0 -2.240463 6.469109 3.603295 48 1 0 -1.334819 7.385816 2.388093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878489 0.000000 3 F 8.749699 5.438186 0.000000 4 O 4.667817 4.261880 4.798110 0.000000 5 N 5.413868 3.898821 5.576181 2.860503 0.000000 6 N 5.914443 5.218605 6.243172 3.171627 1.358898 7 N 7.606668 5.336077 5.509682 4.459868 2.194719 8 N 2.564485 5.274455 7.463549 2.806829 4.404115 9 N 9.367626 12.709230 13.218236 9.047260 10.193702 10 C 7.196496 5.872281 6.155306 4.097017 2.091680 11 C 6.573310 4.025019 5.101792 3.757703 1.353047 12 C 4.046610 3.036342 5.830645 2.432364 1.449183 13 C 4.030243 2.895561 4.893153 1.411852 2.504436 14 C 2.858653 3.014117 5.909292 2.452839 3.861620 15 C 3.764793 3.830422 5.651774 2.965824 5.072764 16 C 1.751469 4.226298 7.198751 2.958825 4.273586 17 C 1.728484 6.314476 9.571908 5.010938 5.893733 18 C 2.556747 6.348766 8.833482 4.114927 5.340431 19 C 8.214951 11.597026 12.321046 8.018867 9.195968 20 C 4.000148 7.638837 9.535142 4.790119 6.057105 21 C 4.722492 8.717315 10.874544 6.100387 7.021625 22 C 6.097548 9.948598 11.675003 6.987892 7.940487 23 C 6.790088 10.235823 11.279027 6.805627 8.023098 24 C 6.314413 9.336976 9.991418 5.657462 7.189196 25 C 4.997243 8.014990 9.051684 4.523693 6.164115 26 C 5.263219 2.386060 3.633367 2.362309 3.012970 27 C 6.441195 3.636479 2.353975 2.648972 3.642135 28 C 7.607235 4.085031 1.353164 4.032958 4.648748 29 C 7.845425 3.625365 2.356130 4.950707 5.125285 30 C 6.915337 2.349394 3.615279 4.803344 4.696261 31 C 5.591132 1.368845 4.069729 3.690803 3.677529 32 H 7.986568 6.947692 6.825052 4.840388 3.132067 33 H 6.757134 3.404449 4.805704 4.199993 2.140825 34 H 4.180644 4.815746 5.743212 0.972679 3.217887 35 H 2.838559 2.290939 6.246663 3.367005 4.131113 36 H 2.461172 7.216313 10.647930 6.070205 6.802737 37 H 4.449239 8.713995 11.388316 6.593369 7.244290 38 H 6.794836 10.801328 12.710940 8.001213 8.770077 39 H 7.136690 9.786928 9.845436 5.849388 7.538482 40 H 4.938083 7.410072 8.063341 3.692535 5.696166 41 H 6.595556 4.525543 2.590367 2.251273 3.753668 42 H 8.879940 4.512523 2.592743 5.991203 6.087425 43 H 7.343365 2.552825 4.514652 5.770221 5.423926 44 H 4.067324 2.344165 6.169541 3.370116 2.080485 45 H 3.471594 3.875072 6.761989 2.719914 2.041712 46 H 4.258266 4.676551 5.547455 2.633290 5.201089 47 H 3.535200 4.399026 6.626777 3.953963 5.977180 48 H 4.653365 3.498728 4.925800 3.347923 5.267916 6 7 8 9 10 6 N 0.000000 7 N 2.264129 0.000000 8 N 4.504988 6.450633 0.000000 9 N 9.225588 11.301182 7.637238 0.000000 10 C 1.321840 1.362954 5.783723 10.002940 0.000000 11 C 2.212977 1.319756 5.677732 11.364173 2.095280 12 C 2.441425 3.609641 3.377205 10.041401 3.481998 13 C 3.353832 4.388855 2.989062 10.029164 4.315438 14 C 4.663162 5.889113 2.482701 10.058721 5.759112 15 C 5.809111 6.911086 3.180852 10.371388 6.818953 16 C 4.749188 6.430648 1.301268 8.897802 6.008452 17 C 6.005747 8.018498 2.308392 7.765840 7.326152 18 C 5.259990 7.369930 1.383035 6.865656 6.563084 19 C 8.293500 10.425036 6.498312 1.155699 9.153794 20 C 5.654821 7.876218 2.467159 5.393809 6.875447 21 C 6.517128 8.776806 3.737760 4.829045 7.700871 22 C 7.252623 9.507754 4.883755 3.505505 8.327641 23 C 7.233243 9.428024 5.100605 2.585384 8.210834 24 C 6.458889 8.588560 4.258257 3.508840 7.432834 25 C 5.626051 7.777497 2.876363 4.832929 6.729228 26 C 4.079825 4.320105 4.453189 11.376271 4.673534 27 C 4.454657 4.381476 5.224929 11.559851 4.781474 28 C 5.524809 4.936893 6.572924 12.877860 5.614026 29 C 6.206376 5.411656 7.243619 13.962054 6.287095 30 C 5.943490 5.356417 6.713469 13.820800 6.204015 31 C 4.945566 4.830066 5.382628 12.593474 5.444951 32 H 2.100345 2.153557 6.416098 9.728389 1.079156 33 H 3.240350 2.146116 6.150542 12.292268 3.153085 34 H 3.275144 4.964507 1.995632 8.172408 4.368847 35 H 5.128113 6.132490 3.322132 10.952724 6.171523 36 H 6.851569 8.896387 3.349248 7.719490 8.160047 37 H 6.842324 9.072598 4.077458 5.629972 8.054583 38 H 8.052930 10.300361 5.840557 3.485237 9.098456 39 H 6.754947 8.758172 4.896337 3.491902 7.607442 40 H 5.263541 7.284586 2.529549 5.645014 6.334795 41 H 4.251522 4.433408 4.981349 10.764980 4.580394 42 H 7.144305 6.124425 8.316288 14.963433 7.100521 43 H 6.727573 6.037152 7.465502 14.724565 6.968132 44 H 3.253718 3.993219 4.063028 10.951097 4.131265 45 H 2.498229 4.196953 2.757613 9.191918 3.742912 46 H 5.720649 6.940091 2.998359 9.643162 6.709676 47 H 6.704733 7.904905 3.480105 10.557435 7.780319 48 H 6.145411 6.902170 4.184494 11.328534 7.009516 11 12 13 14 15 11 C 0.000000 12 C 2.537668 0.000000 13 C 3.345103 1.559628 0.000000 14 C 4.778263 2.556730 1.572508 0.000000 15 C 5.857819 3.935305 2.573553 1.539719 0.000000 16 C 5.446437 2.963774 2.527627 1.507306 2.495161 17 C 7.194529 4.745145 4.816878 3.928472 4.719515 18 C 6.673844 4.364420 4.281058 3.682512 4.377040 19 C 10.403643 8.967980 8.950632 8.934360 9.278611 20 C 7.394365 5.348386 5.295233 4.943661 5.500833 21 C 8.364501 6.370107 6.529112 6.157705 6.801305 22 C 9.251088 7.456842 7.598982 7.355375 7.911655 23 C 9.279891 7.675113 7.649434 7.557503 7.952187 24 C 8.410969 6.848867 6.626775 6.608615 6.876996 25 C 7.429923 5.649997 5.371837 5.246501 5.568439 26 C 3.230455 2.525811 1.528601 2.549290 3.020629 27 C 3.603764 3.585793 2.539692 3.642908 3.701259 28 C 4.250225 4.721853 3.811714 4.789667 4.699751 29 C 4.576334 5.086903 4.359050 5.147219 5.142911 30 C 4.280899 4.402522 3.855417 4.440058 4.675428 31 C 3.614455 3.124104 2.567222 3.138581 3.642531 32 H 3.136303 4.466693 5.251377 6.672121 7.684491 33 H 1.078912 2.875292 3.511074 4.822271 5.832541 34 H 4.327174 2.657340 1.943051 2.532234 3.126142 35 H 4.905460 2.757085 2.171595 1.091039 2.156691 36 H 8.104736 5.692232 5.870778 4.963755 5.722888 37 H 8.587085 6.503283 6.810257 6.324816 7.089085 38 H 10.074494 8.304696 8.552670 8.285121 8.893895 39 H 8.675826 7.320728 6.975109 7.082130 7.207857 40 H 6.898416 5.186298 4.670601 4.623092 4.786706 41 H 3.884926 3.822983 2.733694 3.888517 3.858006 42 H 5.401454 6.131317 5.440661 6.198045 6.108986 43 H 4.943449 5.080281 4.700546 5.109482 5.383741 44 H 2.774111 1.089859 2.191576 2.812622 4.237583 45 H 3.326457 1.088580 2.179159 2.752405 4.194419 46 H 6.035915 4.237584 2.799750 2.173007 1.090400 47 H 6.815448 4.726825 3.523597 2.175060 1.091978 48 H 5.820339 4.254906 2.830424 2.176568 1.091396 16 17 18 19 20 16 C 0.000000 17 C 2.443478 0.000000 18 C 2.236431 1.371115 0.000000 19 C 7.751363 6.624094 5.709979 0.000000 20 C 3.602804 2.539960 1.471972 4.238122 0.000000 21 C 4.732838 3.039366 2.507041 3.721998 1.403545 22 C 5.988620 4.417383 3.779781 2.454776 2.427191 23 C 6.338328 5.219427 4.280313 1.429688 2.808438 24 C 5.548508 4.949159 3.769096 2.455941 2.426674 25 C 4.163762 3.767149 2.490400 3.724292 1.402970 26 C 3.875861 6.253764 5.775870 10.325765 6.785895 27 C 4.896193 7.263361 6.590157 10.574304 7.408633 28 C 6.149321 8.554345 7.941979 11.912415 8.788645 29 C 6.598838 9.007206 8.583308 12.957183 9.580923 30 C 5.885037 8.221524 7.982103 12.765210 9.116067 31 C 4.538949 6.854981 6.624116 11.517569 7.781770 32 H 6.801924 7.929939 7.084039 8.970841 7.189167 33 H 5.707756 7.608916 7.211685 11.302811 8.078204 34 H 2.500950 4.245641 3.230000 7.119261 3.821381 35 H 2.118198 4.266511 4.336813 9.814619 5.707486 36 H 3.500803 1.078096 2.210387 6.617546 2.940109 37 H 4.841944 2.755487 2.732564 4.584616 2.161382 38 H 6.876296 5.081255 4.652449 2.673325 3.408825 39 H 6.186997 5.885627 4.636668 2.675911 3.407951 40 H 3.782657 4.035374 2.689521 4.595714 2.150429 41 H 4.923515 7.176510 6.326447 9.822719 6.958186 42 H 7.663236 10.074690 9.659813 13.974280 10.651007 43 H 6.522930 8.770749 8.673986 13.650805 9.883184 44 H 3.350639 5.059110 4.956798 9.860758 6.084697 45 H 2.557860 3.882165 3.505596 8.105689 4.447571 46 H 2.777006 4.844812 4.219944 8.587493 5.107632 47 H 2.709920 4.549874 4.435959 9.456766 5.613680 48 H 3.445897 5.747904 5.428169 10.251772 6.543825 21 22 23 24 25 21 C 0.000000 22 C 1.386080 0.000000 23 C 2.415078 1.403057 0.000000 24 C 2.787230 2.423775 1.401771 0.000000 25 C 2.413649 2.788814 2.415961 1.387314 0.000000 26 C 8.045470 9.090489 9.063645 7.966364 6.755347 27 C 8.725208 9.636322 9.411124 8.203507 7.118694 28 C 10.107438 11.019605 10.772390 9.544503 8.482521 29 C 10.863596 11.875402 11.754639 10.580571 9.437176 30 C 10.334661 11.446668 11.487899 10.406477 9.174129 31 C 8.976940 10.112396 10.212460 9.180783 7.917281 32 H 7.915627 8.377316 8.167346 7.453839 6.937305 33 H 9.087490 10.056089 10.130110 9.232170 8.171233 34 H 5.137210 6.022712 5.872112 4.759591 3.582027 35 H 6.810975 8.081243 8.414116 7.552570 6.176530 36 H 2.941883 4.263002 5.284800 5.288379 4.289551 37 H 1.083216 2.131898 3.390373 3.870146 3.400636 38 H 2.147188 1.082908 2.155522 3.404136 3.871675 39 H 3.870163 3.404470 2.154499 1.082943 2.147445 40 H 3.393878 3.870685 3.396288 2.142309 1.081877 41 H 8.291514 9.087540 8.730836 7.472769 6.490206 42 H 11.940020 12.940586 12.791514 11.597624 10.475937 43 H 11.055394 12.219857 12.344661 11.309011 10.043607 44 H 7.026334 8.193673 8.537379 7.780471 6.542168 45 H 5.370304 6.475199 6.795448 6.090092 4.901762 46 H 6.472990 7.454301 7.324424 6.153633 4.925755 47 H 6.829552 7.978183 8.116565 7.129843 5.819077 48 H 7.857654 8.955178 8.948000 7.823404 6.543588 26 27 28 29 30 26 C 0.000000 27 C 1.397132 0.000000 28 C 2.407953 1.384980 0.000000 29 C 2.830764 2.431765 1.385524 0.000000 30 C 2.447331 2.789287 2.381303 1.392380 0.000000 31 C 1.394891 2.378131 2.716586 2.393681 1.384087 32 H 5.656871 5.635269 6.440354 7.196784 7.213611 33 H 3.005187 3.455847 3.836388 3.859094 3.447524 34 H 3.210316 3.615375 4.999389 5.890885 5.654003 35 H 2.767469 4.051183 5.007173 5.067852 4.111352 36 H 7.302163 8.334655 9.620414 10.041594 9.210133 37 H 8.336067 9.155684 10.523294 11.165786 10.513228 38 H 10.059199 10.649231 12.033615 12.859887 12.385910 39 H 8.198853 8.253373 9.542623 10.670596 10.636877 40 H 5.953381 6.203433 7.545056 8.547539 8.374723 41 H 2.148797 1.080159 2.143952 3.403266 3.869269 42 H 3.912512 3.404293 2.145004 1.082040 2.166670 43 H 3.411312 3.871076 3.378826 2.165902 1.082415 44 H 2.760794 4.005383 4.942580 5.006243 4.075030 45 H 3.467420 4.482270 5.704627 6.138584 5.443571 46 H 3.355874 3.707141 4.795461 5.500878 5.270784 47 H 4.023863 4.759708 5.677946 6.001277 5.435916 48 H 2.680317 3.216110 3.964790 4.284622 3.892230 31 32 33 34 35 31 C 0.000000 32 H 6.490401 0.000000 33 H 2.987864 4.164972 0.000000 34 H 4.454622 5.013318 4.877751 0.000000 35 H 2.838363 7.154623 4.755680 3.529962 0.000000 36 H 7.846198 8.711290 8.530643 5.281175 5.209228 37 H 9.134204 8.328342 9.255255 5.663335 6.825205 38 H 11.037242 9.099937 10.889997 7.039517 8.948889 39 H 9.486002 7.549447 9.512916 5.042544 8.088972 40 H 7.175124 6.615300 7.589736 2.813097 5.635855 41 H 3.366017 5.296690 4.016042 3.171374 4.535916 42 H 3.387858 7.965044 4.624856 6.940879 6.075577 43 H 2.133465 7.994288 3.992301 6.574352 4.579125 44 H 2.835793 5.160536 2.764808 3.641745 2.568606 45 H 4.122917 4.586181 3.829825 2.538389 3.061075 46 H 4.279964 7.472562 6.159481 2.698813 3.062493 47 H 4.445516 8.643055 6.761885 3.948125 2.511235 48 H 3.093217 7.918237 5.628048 3.777173 2.479632 36 37 38 39 40 36 H 0.000000 37 H 2.330731 0.000000 38 H 4.725897 2.456424 0.000000 39 H 6.299532 4.953025 4.297665 0.000000 40 H 4.758476 4.296282 4.953548 2.471609 0.000000 41 H 8.249550 8.832639 10.121944 7.421104 5.532240 42 H 11.105371 12.247678 13.929777 11.647006 9.566307 43 H 9.709241 11.150471 13.127636 11.591969 9.285516 44 H 5.936699 7.015254 8.986782 8.313046 6.124788 45 H 4.778499 5.458595 7.283563 6.671833 4.609382 46 H 5.859976 6.917827 8.482608 6.368153 4.035644 47 H 5.448928 7.033008 8.915457 7.531667 5.143793 48 H 6.749483 8.146673 9.947334 8.078594 5.698734 41 42 43 44 45 41 H 0.000000 42 H 4.283704 0.000000 43 H 4.951164 2.529181 0.000000 44 H 4.485055 6.004445 4.550078 0.000000 45 H 4.551680 7.194029 6.094882 1.770734 0.000000 46 H 3.555524 6.458121 6.099963 4.774847 4.410100 47 H 4.937088 6.919152 6.010787 4.914038 4.846713 48 H 3.576606 5.184735 4.588326 4.435661 4.751431 46 47 48 46 H 0.000000 47 H 1.774180 0.000000 48 H 1.771078 1.771231 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): 0.2310739 0.0718997 0.0651690 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 3114.9887116157 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3114.9303018271 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.chk" B after Tr= -0.000528 0.000016 0.000082 Rot= 1.000000 0.000002 -0.000008 0.000011 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. SCF Done: E(RB3LYP) = -1795.86099021 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0034 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 -0.000000991 -0.000003136 -0.000000219 2 9 -0.000000186 -0.000001779 -0.000000181 3 9 0.000000196 0.000001321 0.000001033 4 8 0.000007233 -0.000008676 0.000002968 5 7 0.000015183 -0.000012555 0.000000057 6 7 -0.000008971 -0.000001084 -0.000004737 7 7 0.000006563 0.000000332 0.000000725 8 7 0.000005841 -0.000000769 -0.000005845 9 7 -0.000002462 -0.000002452 0.000001593 10 6 -0.000005410 0.000009522 0.000000533 11 6 -0.000009939 0.000004054 0.000008142 12 6 -0.000008948 0.000014861 0.000004925 13 6 -0.000009163 -0.000001398 -0.000006488 14 6 0.000006023 -0.000006233 0.000001749 15 6 0.000000268 -0.000006348 -0.000004458 16 6 -0.000007975 0.000001368 0.000000096 17 6 0.000001166 0.000004782 -0.000001105 18 6 -0.000007229 -0.000006290 0.000006913 19 6 0.000006101 0.000006493 -0.000000063 20 6 -0.000000200 0.000000497 -0.000003380 21 6 0.000001573 -0.000002230 0.000000884 22 6 -0.000001980 0.000000068 0.000000163 23 6 -0.000003693 -0.000001854 -0.000000882 24 6 -0.000000107 -0.000000082 0.000000383 25 6 0.000002919 0.000001882 0.000000627 26 6 0.000002263 0.000005485 -0.000002042 27 6 -0.000001212 0.000000101 0.000004290 28 6 0.000003371 0.000001216 -0.000002624 29 6 -0.000003780 0.000002043 0.000000425 30 6 0.000004111 -0.000000165 -0.000003711 31 6 0.000000254 -0.000000822 0.000001601 32 1 -0.000001903 0.000001402 0.000000825 33 1 -0.000001191 -0.000002731 -0.000000813 34 1 0.000000879 0.000003747 0.000000600 35 1 -0.000001171 0.000000866 -0.000001568 36 1 0.000000936 -0.000002707 -0.000000727 37 1 -0.000001240 -0.000001800 -0.000000721 38 1 -0.000000624 -0.000000971 -0.000000420 39 1 0.000000610 0.000001073 0.000000667 40 1 0.000000493 -0.000000437 0.000000806 41 1 0.000002540 0.000001508 -0.000000990 42 1 0.000003041 0.000000618 0.000000183 43 1 -0.000000980 0.000000039 0.000001038 44 1 0.000001386 -0.000000905 0.000000322 45 1 -0.000000247 -0.000001312 0.000000040 46 1 0.000001382 0.000001676 -0.000000410 47 1 0.000002852 0.000001795 -0.000000684 48 1 0.000002418 -0.000000013 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015183 RMS 0.000003966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009795 RMS 0.000001955 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.57D-08 DEPred=-2.41D-08 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.60D-03 DXMaxT set to 1.07D-01 ITU= 0 0 -1 0 0 1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00228 0.00231 0.00318 0.00589 0.00862 Eigenvalues --- 0.00912 0.01032 0.01107 0.01310 0.01577 Eigenvalues --- 0.01733 0.01762 0.01864 0.01942 0.02046 Eigenvalues --- 0.02060 0.02118 0.02123 0.02141 0.02158 Eigenvalues --- 0.02159 0.02161 0.02188 0.02195 0.02210 Eigenvalues --- 0.02228 0.02237 0.02252 0.02270 0.02285 Eigenvalues --- 0.02345 0.02365 0.02447 0.02615 0.02633 Eigenvalues --- 0.03294 0.04424 0.04731 0.05149 0.05481 Eigenvalues --- 0.05531 0.05558 0.05883 0.06166 0.06746 Eigenvalues --- 0.07407 0.08017 0.08406 0.09811 0.13099 Eigenvalues --- 0.15541 0.15935 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16017 0.16020 0.16067 0.16877 0.17353 Eigenvalues --- 0.19179 0.19643 0.21157 0.22038 0.22422 Eigenvalues --- 0.22957 0.23347 0.23485 0.23629 0.23716 Eigenvalues --- 0.23943 0.24332 0.24545 0.24755 0.24878 Eigenvalues --- 0.24999 0.25009 0.25123 0.25656 0.25802 Eigenvalues --- 0.26814 0.27674 0.28486 0.29561 0.29616 Eigenvalues --- 0.32077 0.32503 0.34102 0.34578 0.34686 Eigenvalues --- 0.34755 0.35011 0.35193 0.35353 0.35597 Eigenvalues --- 0.35642 0.35648 0.35677 0.35725 0.35768 Eigenvalues --- 0.35899 0.35995 0.36099 0.36199 0.36244 Eigenvalues --- 0.37446 0.39708 0.40998 0.41472 0.42163 Eigenvalues --- 0.42820 0.44147 0.45154 0.45214 0.45376 Eigenvalues --- 0.46377 0.46440 0.46718 0.46792 0.47901 Eigenvalues --- 0.47945 0.48294 0.49129 0.49872 0.50543 Eigenvalues --- 0.51179 0.53162 0.53383 0.54287 0.57958 Eigenvalues --- 0.61404 0.64139 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.50732768D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33525 -0.17974 -0.15551 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30980 0.00000 0.00000 0.00000 0.00001 3.30981 R2 3.26636 0.00000 0.00001 0.00000 0.00001 3.26637 R3 2.58674 -0.00000 -0.00000 -0.00000 -0.00000 2.58674 R4 2.55711 -0.00000 0.00000 -0.00000 -0.00000 2.55711 R5 2.66801 0.00001 0.00000 0.00002 0.00002 2.66803 R6 1.83810 -0.00000 0.00000 -0.00000 0.00000 1.83810 R7 2.56795 -0.00001 0.00001 -0.00002 -0.00001 2.56794 R8 2.55689 -0.00000 -0.00001 -0.00001 -0.00001 2.55688 R9 2.73856 -0.00000 0.00001 0.00000 0.00001 2.73857 R10 2.49791 0.00000 0.00000 0.00001 0.00001 2.49792 R11 2.57561 -0.00000 0.00000 -0.00001 -0.00000 2.57561 R12 2.49398 0.00000 0.00001 0.00000 0.00001 2.49399 R13 2.45904 0.00000 -0.00000 0.00000 -0.00000 2.45904 R14 2.61356 0.00001 0.00000 0.00001 0.00001 2.61357 R15 2.18395 0.00000 -0.00000 0.00000 0.00000 2.18395 R16 2.03931 -0.00000 0.00000 -0.00000 -0.00000 2.03931 R17 2.03885 0.00000 -0.00000 -0.00000 -0.00000 2.03885 R18 2.94727 0.00001 -0.00001 0.00002 0.00002 2.94729 R19 2.05954 -0.00000 0.00000 -0.00001 -0.00001 2.05953 R20 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R21 2.97161 0.00000 -0.00000 0.00001 0.00001 2.97161 R22 2.88864 0.00000 -0.00000 0.00002 0.00002 2.88865 R23 2.90965 0.00000 -0.00000 0.00001 0.00000 2.90965 R24 2.84840 0.00000 -0.00000 0.00001 0.00000 2.84840 R25 2.06176 0.00000 -0.00000 0.00000 0.00000 2.06177 R26 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R27 2.06354 -0.00000 -0.00000 -0.00000 -0.00001 2.06353 R28 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R29 2.59103 -0.00000 0.00000 -0.00000 -0.00000 2.59103 R30 2.03731 -0.00000 0.00000 -0.00000 -0.00000 2.03731 R31 2.78162 0.00000 -0.00000 0.00000 -0.00000 2.78162 R32 2.70172 0.00000 -0.00000 0.00000 0.00000 2.70172 R33 2.65232 0.00000 0.00000 0.00000 0.00001 2.65232 R34 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R35 2.61931 -0.00000 -0.00000 -0.00000 -0.00000 2.61931 R36 2.04698 0.00000 -0.00000 0.00000 -0.00000 2.04698 R37 2.65139 -0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.04640 -0.00000 -0.00000 -0.00000 -0.00000 2.04640 R39 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R40 2.62164 -0.00000 0.00000 -0.00000 0.00000 2.62164 R41 2.04647 -0.00000 -0.00000 -0.00000 -0.00000 2.04647 R42 2.04445 -0.00000 -0.00000 -0.00000 -0.00000 2.04445 R43 2.64020 0.00000 -0.00000 0.00000 -0.00000 2.64020 R44 2.63596 -0.00000 -0.00001 0.00000 -0.00000 2.63596 R45 2.61723 0.00000 0.00000 0.00001 0.00001 2.61724 R46 2.04121 0.00000 -0.00000 0.00000 -0.00000 2.04120 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61826 R48 2.63122 -0.00000 0.00000 -0.00000 -0.00000 2.63121 R49 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R50 2.61555 0.00000 -0.00000 0.00000 0.00000 2.61555 R51 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 A1 1.55680 0.00000 -0.00000 -0.00000 -0.00000 1.55680 A2 1.88009 -0.00000 -0.00002 -0.00000 -0.00002 1.88007 A3 1.90895 0.00000 -0.00000 0.00000 0.00000 1.90895 A4 2.10750 0.00001 -0.00000 0.00002 0.00002 2.10752 A5 2.26498 -0.00001 0.00001 -0.00002 -0.00001 2.26497 A6 1.79002 -0.00000 0.00000 -0.00001 -0.00001 1.79001 A7 1.79242 -0.00000 0.00000 -0.00002 -0.00002 1.79241 A8 1.96895 -0.00000 0.00001 -0.00000 0.00001 1.96895 A9 2.00670 0.00000 -0.00000 0.00001 0.00001 2.00671 A10 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A11 2.15221 -0.00000 0.00000 -0.00001 -0.00001 2.15220 A12 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A13 2.14602 -0.00000 -0.00000 -0.00001 -0.00001 2.14601 A14 2.21050 0.00000 0.00000 0.00000 0.00000 2.21050 A15 1.96583 -0.00000 -0.00000 -0.00002 -0.00002 1.96581 A16 1.90646 0.00000 0.00002 -0.00000 0.00001 1.90647 A17 1.85460 0.00000 -0.00001 0.00000 -0.00001 1.85459 A18 1.92615 0.00000 0.00002 0.00001 0.00003 1.92618 A19 1.91046 0.00000 -0.00003 0.00001 -0.00003 1.91043 A20 1.89804 -0.00000 0.00001 0.00001 0.00001 1.89806 A21 1.91609 -0.00000 -0.00002 -0.00002 -0.00004 1.91605 A22 1.92746 -0.00000 0.00002 -0.00002 0.00000 1.92746 A23 1.86474 0.00000 0.00002 0.00001 0.00004 1.86477 A24 1.90990 0.00000 -0.00000 0.00001 0.00001 1.90992 A25 1.91537 -0.00000 0.00000 -0.00001 -0.00001 1.91536 A26 1.92989 0.00000 -0.00002 0.00003 0.00000 1.92989 A27 1.94713 -0.00000 -0.00001 0.00000 -0.00000 1.94713 A28 1.92499 0.00000 0.00000 0.00000 0.00001 1.92499 A29 1.88261 -0.00000 -0.00002 -0.00001 -0.00003 1.88258 A30 1.91885 0.00000 0.00001 0.00001 0.00001 1.91886 A31 1.90127 0.00000 0.00001 0.00000 0.00001 1.90128 A32 1.88753 -0.00000 0.00001 -0.00001 0.00000 1.88753 A33 1.92424 -0.00000 -0.00001 -0.00000 -0.00002 1.92423 A34 1.92545 -0.00000 0.00000 -0.00001 -0.00000 1.92545 A35 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A36 1.89842 0.00000 0.00000 0.00001 0.00001 1.89844 A37 1.89429 0.00000 -0.00000 -0.00000 -0.00000 1.89429 A38 1.89252 0.00000 0.00001 0.00001 0.00001 1.89254 A39 1.98048 -0.00000 -0.00000 0.00000 -0.00000 1.98048 A40 2.13698 0.00000 0.00002 0.00002 0.00003 2.13701 A41 2.16572 -0.00000 -0.00001 -0.00002 -0.00003 2.16569 A42 1.93071 0.00000 0.00000 0.00000 0.00001 1.93071 A43 2.10807 0.00000 -0.00000 0.00000 0.00000 2.10807 A44 2.24412 -0.00000 -0.00000 -0.00001 -0.00001 2.24411 A45 1.98775 -0.00000 -0.00001 -0.00000 -0.00001 1.98775 A46 2.08636 -0.00000 -0.00000 -0.00001 -0.00001 2.08635 A47 2.20900 0.00000 0.00001 0.00001 0.00002 2.20902 A48 2.11765 0.00000 0.00000 0.00000 0.00000 2.11765 A49 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A50 2.07060 -0.00000 -0.00000 -0.00001 -0.00001 2.07059 A51 2.11070 0.00000 0.00000 0.00000 0.00001 2.11071 A52 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A53 2.07489 -0.00000 -0.00001 -0.00000 -0.00001 2.07488 A54 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A55 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A56 2.08895 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A57 2.09653 0.00000 -0.00000 0.00000 -0.00000 2.09653 A58 2.09976 -0.00000 0.00000 -0.00000 0.00000 2.09976 A59 2.08689 0.00000 -0.00000 -0.00000 -0.00000 2.08689 A60 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A61 2.08912 -0.00000 0.00000 -0.00000 0.00000 2.08912 A62 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A63 2.10912 0.00000 0.00000 0.00000 0.00000 2.10912 A64 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A65 2.09189 -0.00000 -0.00000 -0.00000 -0.00001 2.09188 A66 2.10138 0.00000 0.00001 0.00000 0.00001 2.10139 A67 2.14276 -0.00000 -0.00001 0.00000 -0.00001 2.14275 A68 2.03867 -0.00000 0.00001 -0.00001 -0.00000 2.03867 A69 2.09233 -0.00000 -0.00000 0.00000 -0.00000 2.09233 A70 2.09038 0.00000 0.00000 0.00001 0.00001 2.09039 A71 2.10043 -0.00000 -0.00000 -0.00001 -0.00001 2.10042 A72 2.06927 -0.00000 0.00000 -0.00000 -0.00000 2.06927 A73 2.07169 -0.00000 -0.00000 -0.00000 -0.00000 2.07168 A74 2.14222 0.00000 -0.00000 0.00000 0.00000 2.14223 A75 2.05973 -0.00000 -0.00000 -0.00000 -0.00000 2.05973 A76 2.09878 -0.00000 -0.00000 -0.00001 -0.00001 2.09877 A77 2.12468 0.00000 0.00000 0.00001 0.00001 2.12469 A78 2.07892 0.00000 -0.00000 0.00000 0.00000 2.07892 A79 2.12285 0.00000 0.00000 0.00001 0.00001 2.12286 A80 2.08142 -0.00000 -0.00000 -0.00001 -0.00001 2.08141 A81 2.08367 -0.00000 -0.00000 0.00000 -0.00000 2.08367 A82 2.04499 0.00000 0.00001 -0.00001 -0.00000 2.04498 A83 2.15449 0.00000 -0.00000 0.00001 0.00000 2.15450 A84 3.13980 -0.00000 0.00020 -0.00018 0.00002 3.13982 A85 3.14444 0.00001 -0.00010 0.00036 0.00027 3.14470 D1 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D2 -3.14139 0.00000 -0.00000 0.00004 0.00004 -3.14135 D3 0.00875 -0.00000 0.00000 -0.00002 -0.00001 0.00874 D4 -3.10886 -0.00000 -0.00002 0.00001 -0.00001 -3.10887 D5 1.21408 0.00000 0.00008 -0.00007 0.00001 1.21409 D6 -0.89339 -0.00000 0.00008 -0.00006 0.00002 -0.89337 D7 -2.99313 -0.00000 0.00008 -0.00009 -0.00001 -2.99314 D8 0.00491 0.00000 -0.00004 -0.00004 -0.00007 0.00484 D9 3.08880 0.00000 0.00005 0.00013 0.00019 3.08899 D10 -0.00663 0.00000 0.00000 0.00011 0.00011 -0.00652 D11 3.13532 -0.00000 -0.00001 -0.00001 -0.00002 3.13530 D12 -3.08369 -0.00000 -0.00009 -0.00009 -0.00018 -3.08387 D13 0.05825 -0.00000 -0.00010 -0.00021 -0.00031 0.05795 D14 -1.65462 -0.00000 -0.00015 -0.00012 -0.00027 -1.65488 D15 2.48175 -0.00000 -0.00018 -0.00012 -0.00030 2.48145 D16 0.43704 -0.00000 -0.00019 -0.00012 -0.00032 0.43672 D17 1.41613 0.00000 -0.00004 0.00009 0.00005 1.41618 D18 -0.73069 0.00000 -0.00008 0.00009 0.00002 -0.73067 D19 -2.77540 0.00000 -0.00009 0.00009 0.00000 -2.77540 D20 -0.00180 -0.00000 0.00006 -0.00004 0.00001 -0.00179 D21 3.13318 0.00000 0.00000 0.00005 0.00005 3.13323 D22 -0.00202 0.00000 -0.00006 0.00011 0.00005 -0.00197 D23 -3.13688 -0.00000 -0.00000 0.00001 0.00001 -3.13687 D24 0.00511 -0.00000 0.00003 -0.00012 -0.00009 0.00501 D25 -3.13685 0.00000 0.00004 0.00000 0.00004 -3.13681 D26 -0.00513 -0.00000 -0.00001 0.00006 0.00005 -0.00508 D27 3.13407 -0.00000 -0.00000 -0.00001 -0.00001 3.13406 D28 0.01225 -0.00000 0.00001 -0.00007 -0.00006 0.01219 D29 3.14141 0.00000 0.00001 -0.00001 -0.00000 3.14141 D30 0.93629 0.00000 -0.00015 0.00016 0.00001 0.93630 D31 3.05433 0.00000 -0.00014 0.00013 -0.00001 3.05432 D32 -1.10826 0.00000 -0.00017 0.00016 -0.00001 -1.10826 D33 3.07207 -0.00000 -0.00012 0.00015 0.00003 3.07210 D34 -1.09308 -0.00000 -0.00010 0.00012 0.00001 -1.09306 D35 1.02752 -0.00000 -0.00014 0.00015 0.00002 1.02754 D36 -1.12276 0.00000 -0.00011 0.00017 0.00005 -1.12271 D37 0.99528 0.00000 -0.00010 0.00014 0.00003 0.99531 D38 3.11588 0.00000 -0.00013 0.00017 0.00004 3.11591 D39 -1.03678 -0.00000 -0.00001 0.00003 0.00002 -1.03675 D40 1.10105 -0.00000 -0.00001 0.00005 0.00004 1.10109 D41 -3.12421 -0.00000 -0.00001 0.00004 0.00003 -3.12418 D42 3.13525 -0.00000 -0.00000 0.00006 0.00006 3.13531 D43 -1.01011 -0.00000 0.00000 0.00008 0.00008 -1.01003 D44 1.04782 -0.00000 0.00000 0.00007 0.00007 1.04789 D45 1.02344 0.00000 0.00002 0.00005 0.00007 1.02351 D46 -3.12192 0.00000 0.00002 0.00007 0.00009 -3.12183 D47 -1.06399 0.00000 0.00002 0.00006 0.00008 -1.06392 D48 -0.03007 0.00000 0.00004 -0.00002 0.00002 -0.03005 D49 -3.14115 0.00000 0.00006 -0.00001 0.00005 -3.14110 D50 2.04637 -0.00000 0.00003 -0.00004 -0.00001 2.04636 D51 -1.06470 -0.00000 0.00005 -0.00004 0.00001 -1.06469 D52 -2.12825 0.00000 0.00002 -0.00002 0.00000 -2.12825 D53 1.04386 0.00000 0.00003 -0.00001 0.00002 1.04388 D54 1.01763 0.00000 0.00001 0.00005 0.00006 1.01769 D55 3.11478 0.00000 0.00001 0.00005 0.00006 3.11484 D56 -1.07610 0.00000 0.00002 0.00005 0.00007 -1.07603 D57 -1.12371 -0.00000 0.00001 0.00003 0.00004 -1.12367 D58 0.97344 -0.00000 0.00001 0.00004 0.00004 0.97348 D59 3.06574 -0.00000 0.00002 0.00004 0.00006 3.06580 D60 3.09399 -0.00000 -0.00001 0.00004 0.00003 3.09402 D61 -1.09204 -0.00000 -0.00001 0.00004 0.00003 -1.09201 D62 1.00026 -0.00000 0.00000 0.00004 0.00004 1.00030 D63 2.30743 -0.00000 -0.00009 -0.00009 -0.00017 2.30726 D64 -0.83157 -0.00000 -0.00009 -0.00002 -0.00011 -0.83168 D65 -1.82140 -0.00000 -0.00009 -0.00008 -0.00017 -1.82157 D66 1.32278 -0.00000 -0.00010 -0.00001 -0.00010 1.32268 D67 0.25254 -0.00000 -0.00007 -0.00007 -0.00014 0.25239 D68 -2.88646 -0.00000 -0.00008 -0.00000 -0.00008 -2.88654 D69 -0.01357 0.00000 -0.00001 0.00005 0.00004 -0.01353 D70 3.14149 0.00000 -0.00001 -0.00001 -0.00002 3.14147 D71 3.10166 0.00000 0.00001 0.00003 0.00004 3.10170 D72 -0.02646 -0.00000 0.00001 -0.00003 -0.00002 -0.02648 D73 2.85832 0.00000 0.00018 0.00011 0.00029 2.85861 D74 -0.28351 0.00000 0.00018 0.00012 0.00030 -0.28321 D75 -0.29743 0.00000 0.00018 0.00017 0.00036 -0.29707 D76 2.84392 0.00000 0.00019 0.00018 0.00037 2.84429 D77 3.12813 0.00000 0.00001 0.00001 0.00002 3.12815 D78 -0.03453 0.00000 0.00002 0.00002 0.00004 -0.03448 D79 -0.01323 0.00000 0.00001 0.00000 0.00001 -0.01322 D80 3.10730 0.00000 0.00002 0.00001 0.00003 3.10733 D81 -3.13012 -0.00000 -0.00001 -0.00001 -0.00002 -3.13014 D82 0.00589 -0.00000 -0.00001 -0.00002 -0.00003 0.00586 D83 0.01124 -0.00000 -0.00001 -0.00000 -0.00001 0.01123 D84 -3.13593 -0.00000 -0.00001 -0.00001 -0.00002 -3.13595 D85 0.00599 0.00000 -0.00001 0.00001 0.00000 0.00599 D86 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D87 -3.11481 -0.00000 -0.00001 -0.00001 -0.00002 -3.11483 D88 0.01626 -0.00000 -0.00001 -0.00001 -0.00002 0.01624 D89 -3.14127 -0.00000 0.00001 -0.00002 -0.00002 -3.14129 D90 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D91 0.01078 -0.00000 -0.00000 -0.00002 -0.00002 0.01076 D92 -3.12770 -0.00000 -0.00001 -0.00001 -0.00002 -3.12771 D93 3.13932 0.00000 -0.00001 0.00002 0.00002 3.13934 D94 -0.00156 0.00000 -0.00000 0.00001 0.00001 -0.00155 D95 -0.00539 0.00000 -0.00000 0.00001 0.00001 -0.00537 D96 3.13691 0.00000 -0.00000 0.00000 0.00000 3.13692 D97 -0.00206 -0.00000 0.00000 -0.00001 -0.00000 -0.00206 D98 -3.13803 0.00000 0.00000 0.00000 0.00001 -3.13803 D99 3.13882 0.00000 0.00000 0.00000 0.00001 3.13883 D100 0.00285 0.00000 0.00000 0.00001 0.00002 0.00286 D101 -3.11496 0.00000 0.00002 0.00000 0.00002 -3.11494 D102 0.01666 0.00000 0.00001 -0.00000 0.00001 0.01667 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D104 3.12951 -0.00000 -0.00000 -0.00001 -0.00001 3.12950 D105 -0.02010 -0.00000 0.00001 -0.00002 -0.00001 -0.02011 D106 3.11265 -0.00000 -0.00002 -0.00001 -0.00004 3.11262 D107 -3.13221 -0.00000 0.00002 -0.00001 0.00001 -3.13220 D108 0.00055 -0.00000 -0.00001 -0.00001 -0.00002 0.00054 D109 -3.14097 0.00000 0.00000 0.00001 0.00001 -3.14095 D110 0.00285 0.00000 0.00001 0.00001 0.00001 0.00287 D111 0.01066 0.00000 0.00001 0.00002 0.00002 0.01068 D112 -3.12871 0.00000 0.00001 0.00001 0.00002 -3.12869 D113 -3.14120 -0.00000 -0.00000 -0.00001 -0.00001 -3.14121 D114 -0.00155 -0.00000 0.00000 -0.00002 -0.00002 -0.00157 D115 -0.00183 -0.00000 -0.00001 -0.00001 -0.00001 -0.00185 D116 3.13781 -0.00000 -0.00000 -0.00001 -0.00002 3.13779 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D119 -3.13942 0.00000 -0.00000 0.00001 0.00000 -3.13941 D120 0.00147 0.00000 -0.00000 0.00001 0.00000 0.00148 D121 3.13335 0.00000 -0.00002 0.00001 -0.00001 3.13334 D122 0.00041 0.00000 0.00001 0.00001 0.00002 0.00043 D123 -0.00756 0.00000 -0.00002 0.00001 -0.00001 -0.00757 D124 -3.14050 0.00000 0.00001 0.00001 0.00002 -3.14048 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-6.457548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7515 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7285 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3688 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3532 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4119 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9727 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.353 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.363 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3013 -DE/DX = 0.0 ! ! R14 R(8,18) 1.383 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1557 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0789 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5596 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0899 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5725 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5286 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5397 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5073 -DE/DX = 0.0 ! ! R25 R(14,35) 1.091 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0904 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0914 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0781 -DE/DX = 0.0 ! ! R31 R(18,20) 1.472 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4035 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0832 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0829 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4018 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0829 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0819 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3971 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.385 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3924 -DE/DX = 0.0 ! ! R49 R(29,42) 1.082 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3841 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.1983 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.7213 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.3747 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7509 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7738 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5605 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.6983 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.8123 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9753 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7111 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3124 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.39 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9578 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6522 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6339 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2321 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2607 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3601 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.4611 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7497 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7841 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4351 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8417 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4294 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7428 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5747 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5623 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2935 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8655 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.942 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9347 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1475 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.251 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3201 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4738 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7717 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.535 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4337 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4731 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.44 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.0868 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6213 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7833 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5785 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.89 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5395 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5662 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3321 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.031 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6369 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9341 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1728 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8824 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9671 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3425 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6877 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1224 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.3072 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5702 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.0437 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6976 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2587 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8436 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.299 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8566 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4001 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7711 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.807 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8819 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7697 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3459 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5606 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6989 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.7404 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0138 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2511 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.735 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1133 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6302 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2564 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3857 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1691 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.4434 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8971 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1631 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.1223 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9881 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.5013 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1245 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.5615 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.1875 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.4939 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2816 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.9755 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3797 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.6404 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.6824 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.3377 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.8026 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.1938 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.0403 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.1382 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -41.8654 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -159.0188 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1031 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.518 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1156 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7299 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2925 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.7285 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2941 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5692 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7019 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9893 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.6457 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0004 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.4984 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.0166 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.6287 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8725 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.3294 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.0253 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5265 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.4029 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.0856 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.004 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6366 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.8749 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.0355 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6387 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.8729 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9624 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.7229 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9744 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.2485 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.003 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.9399 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8087 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.3059 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4639 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.656 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.384 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.774 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.6541 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2727 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.5693 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3108 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.206 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -47.6453 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.3587 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.79 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.4692 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.3822 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7776 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9943 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7121 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.516 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.7697 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.244 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.0414 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9448 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2284 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9783 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.758 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0353 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3424 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3377 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.6441 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.6758 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3433 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.74 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4653 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9315 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.9815 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1968 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.6178 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2039 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.87 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0894 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3087 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7319 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1178 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7961 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8414 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.163 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.474 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.9548 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1212 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3075 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1519 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.342 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4622 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0317 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9641 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1635 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.6105 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.2619 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9773 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.089 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.105 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.7834 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0112 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9711 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8754 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0845 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.5277 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0234 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4332 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969913 8.011354 6.699586 2 9 0 -2.033501 10.789228 2.800072 3 9 0 2.406317 9.466961 -0.048347 4 8 0 1.098097 8.412744 4.445988 5 7 0 1.097055 11.200434 5.087283 6 7 0 2.086807 10.997174 5.995953 7 7 0 2.702054 12.573947 4.492113 8 7 0 -0.502782 7.343952 6.488819 9 7 0 3.744537 4.188073 11.995916 10 6 0 3.021528 11.842276 5.596756 11 6 0 1.490174 12.141724 4.198371 12 6 0 -0.116094 10.408541 5.123431 13 6 0 -0.056995 9.176062 4.169521 14 6 0 -1.350852 8.303278 4.361784 15 6 0 -1.347522 7.074442 3.434052 16 6 0 -1.475739 7.862875 5.797897 17 6 0 -2.181717 7.318158 8.072861 18 6 0 -0.871814 7.033150 7.784969 19 6 0 2.970488 4.672679 11.287647 20 6 0 0.116994 6.436861 8.697877 21 6 0 -0.091407 6.414329 10.085682 22 6 0 0.837876 5.836529 10.936445 23 6 0 2.009920 5.269882 10.413195 24 6 0 2.233426 5.296945 9.029622 25 6 0 1.296393 5.875454 8.185858 26 6 0 0.061265 9.649504 2.720906 27 6 0 1.190879 9.330936 1.962972 28 6 0 1.301255 9.792109 0.661701 29 6 0 0.329125 10.573827 0.058745 30 6 0 -0.801786 10.900257 0.802523 31 6 0 -0.910123 10.436357 2.102045 32 1 0 3.960018 11.938969 6.120651 33 1 0 0.871495 12.468072 3.376919 34 1 0 0.974635 7.992927 5.314674 35 1 0 -2.213628 8.926227 4.121126 36 1 0 -2.722300 7.142501 8.988942 37 1 0 -0.978093 6.868923 10.510522 38 1 0 0.669352 5.828198 12.006127 39 1 0 3.139406 4.864063 8.623938 40 1 0 1.470429 5.891734 7.118196 41 1 0 1.978159 8.733472 2.398830 42 1 0 0.458501 10.915241 -0.959836 43 1 0 -1.596848 11.507763 0.389687 44 1 0 -0.966194 11.042404 4.871753 45 1 0 -0.226533 10.066826 6.151069 46 1 0 -0.466420 6.460720 3.623730 47 1 0 -2.240463 6.469109 3.603295 48 1 0 -1.334819 7.385816 2.388093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878489 0.000000 3 F 8.749699 5.438186 0.000000 4 O 4.667817 4.261880 4.798110 0.000000 5 N 5.413868 3.898821 5.576181 2.860503 0.000000 6 N 5.914443 5.218605 6.243172 3.171627 1.358898 7 N 7.606668 5.336077 5.509682 4.459868 2.194719 8 N 2.564485 5.274455 7.463549 2.806829 4.404115 9 N 9.367626 12.709230 13.218236 9.047260 10.193702 10 C 7.196496 5.872281 6.155306 4.097017 2.091680 11 C 6.573310 4.025019 5.101792 3.757703 1.353047 12 C 4.046610 3.036342 5.830645 2.432364 1.449183 13 C 4.030243 2.895561 4.893153 1.411852 2.504436 14 C 2.858653 3.014117 5.909292 2.452839 3.861620 15 C 3.764793 3.830422 5.651774 2.965824 5.072764 16 C 1.751469 4.226298 7.198751 2.958825 4.273586 17 C 1.728484 6.314476 9.571908 5.010938 5.893733 18 C 2.556747 6.348766 8.833482 4.114927 5.340431 19 C 8.214951 11.597026 12.321046 8.018867 9.195968 20 C 4.000148 7.638837 9.535142 4.790119 6.057105 21 C 4.722492 8.717315 10.874544 6.100387 7.021625 22 C 6.097548 9.948598 11.675003 6.987892 7.940487 23 C 6.790088 10.235823 11.279027 6.805627 8.023098 24 C 6.314413 9.336976 9.991418 5.657462 7.189196 25 C 4.997243 8.014990 9.051684 4.523693 6.164115 26 C 5.263219 2.386060 3.633367 2.362309 3.012970 27 C 6.441195 3.636479 2.353975 2.648972 3.642135 28 C 7.607235 4.085031 1.353164 4.032958 4.648748 29 C 7.845425 3.625365 2.356130 4.950707 5.125285 30 C 6.915337 2.349394 3.615279 4.803344 4.696261 31 C 5.591132 1.368845 4.069729 3.690803 3.677529 32 H 7.986568 6.947692 6.825052 4.840388 3.132067 33 H 6.757134 3.404449 4.805704 4.199993 2.140825 34 H 4.180644 4.815746 5.743212 0.972679 3.217887 35 H 2.838559 2.290939 6.246663 3.367005 4.131113 36 H 2.461172 7.216313 10.647930 6.070205 6.802737 37 H 4.449239 8.713995 11.388316 6.593369 7.244290 38 H 6.794836 10.801328 12.710940 8.001213 8.770077 39 H 7.136690 9.786928 9.845436 5.849388 7.538482 40 H 4.938083 7.410072 8.063341 3.692535 5.696166 41 H 6.595556 4.525543 2.590367 2.251273 3.753668 42 H 8.879940 4.512523 2.592743 5.991203 6.087425 43 H 7.343365 2.552825 4.514652 5.770221 5.423926 44 H 4.067324 2.344165 6.169541 3.370116 2.080485 45 H 3.471594 3.875072 6.761989 2.719914 2.041712 46 H 4.258266 4.676551 5.547455 2.633290 5.201089 47 H 3.535200 4.399026 6.626777 3.953963 5.977180 48 H 4.653365 3.498728 4.925800 3.347923 5.267916 6 7 8 9 10 6 N 0.000000 7 N 2.264129 0.000000 8 N 4.504988 6.450633 0.000000 9 N 9.225588 11.301182 7.637238 0.000000 10 C 1.321840 1.362954 5.783723 10.002940 0.000000 11 C 2.212977 1.319756 5.677732 11.364173 2.095280 12 C 2.441425 3.609641 3.377205 10.041401 3.481998 13 C 3.353832 4.388855 2.989062 10.029164 4.315438 14 C 4.663162 5.889113 2.482701 10.058721 5.759112 15 C 5.809111 6.911086 3.180852 10.371388 6.818953 16 C 4.749188 6.430648 1.301268 8.897802 6.008452 17 C 6.005747 8.018498 2.308392 7.765840 7.326152 18 C 5.259990 7.369930 1.383035 6.865656 6.563084 19 C 8.293500 10.425036 6.498312 1.155699 9.153794 20 C 5.654821 7.876218 2.467159 5.393809 6.875447 21 C 6.517128 8.776806 3.737760 4.829045 7.700871 22 C 7.252623 9.507754 4.883755 3.505505 8.327641 23 C 7.233243 9.428024 5.100605 2.585384 8.210834 24 C 6.458889 8.588560 4.258257 3.508840 7.432834 25 C 5.626051 7.777497 2.876363 4.832929 6.729228 26 C 4.079825 4.320105 4.453189 11.376271 4.673534 27 C 4.454657 4.381476 5.224929 11.559851 4.781474 28 C 5.524809 4.936893 6.572924 12.877860 5.614026 29 C 6.206376 5.411656 7.243619 13.962054 6.287095 30 C 5.943490 5.356417 6.713469 13.820800 6.204015 31 C 4.945566 4.830066 5.382628 12.593474 5.444951 32 H 2.100345 2.153557 6.416098 9.728389 1.079156 33 H 3.240350 2.146116 6.150542 12.292268 3.153085 34 H 3.275144 4.964507 1.995632 8.172408 4.368847 35 H 5.128113 6.132490 3.322132 10.952724 6.171523 36 H 6.851569 8.896387 3.349248 7.719490 8.160047 37 H 6.842324 9.072598 4.077458 5.629972 8.054583 38 H 8.052930 10.300361 5.840557 3.485237 9.098456 39 H 6.754947 8.758172 4.896337 3.491902 7.607442 40 H 5.263541 7.284586 2.529549 5.645014 6.334795 41 H 4.251522 4.433408 4.981349 10.764980 4.580394 42 H 7.144305 6.124425 8.316288 14.963433 7.100521 43 H 6.727573 6.037152 7.465502 14.724565 6.968132 44 H 3.253718 3.993219 4.063028 10.951097 4.131265 45 H 2.498229 4.196953 2.757613 9.191918 3.742912 46 H 5.720649 6.940091 2.998359 9.643162 6.709676 47 H 6.704733 7.904905 3.480105 10.557435 7.780319 48 H 6.145411 6.902170 4.184494 11.328534 7.009516 11 12 13 14 15 11 C 0.000000 12 C 2.537668 0.000000 13 C 3.345103 1.559628 0.000000 14 C 4.778263 2.556730 1.572508 0.000000 15 C 5.857819 3.935305 2.573553 1.539719 0.000000 16 C 5.446437 2.963774 2.527627 1.507306 2.495161 17 C 7.194529 4.745145 4.816878 3.928472 4.719515 18 C 6.673844 4.364420 4.281058 3.682512 4.377040 19 C 10.403643 8.967980 8.950632 8.934360 9.278611 20 C 7.394365 5.348386 5.295233 4.943661 5.500833 21 C 8.364501 6.370107 6.529112 6.157705 6.801305 22 C 9.251088 7.456842 7.598982 7.355375 7.911655 23 C 9.279891 7.675113 7.649434 7.557503 7.952187 24 C 8.410969 6.848867 6.626775 6.608615 6.876996 25 C 7.429923 5.649997 5.371837 5.246501 5.568439 26 C 3.230455 2.525811 1.528601 2.549290 3.020629 27 C 3.603764 3.585793 2.539692 3.642908 3.701259 28 C 4.250225 4.721853 3.811714 4.789667 4.699751 29 C 4.576334 5.086903 4.359050 5.147219 5.142911 30 C 4.280899 4.402522 3.855417 4.440058 4.675428 31 C 3.614455 3.124104 2.567222 3.138581 3.642531 32 H 3.136303 4.466693 5.251377 6.672121 7.684491 33 H 1.078912 2.875292 3.511074 4.822271 5.832541 34 H 4.327174 2.657340 1.943051 2.532234 3.126142 35 H 4.905460 2.757085 2.171595 1.091039 2.156691 36 H 8.104736 5.692232 5.870778 4.963755 5.722888 37 H 8.587085 6.503283 6.810257 6.324816 7.089085 38 H 10.074494 8.304696 8.552670 8.285121 8.893895 39 H 8.675826 7.320728 6.975109 7.082130 7.207857 40 H 6.898416 5.186298 4.670601 4.623092 4.786706 41 H 3.884926 3.822983 2.733694 3.888517 3.858006 42 H 5.401454 6.131317 5.440661 6.198045 6.108986 43 H 4.943449 5.080281 4.700546 5.109482 5.383741 44 H 2.774111 1.089859 2.191576 2.812622 4.237583 45 H 3.326457 1.088580 2.179159 2.752405 4.194419 46 H 6.035915 4.237584 2.799750 2.173007 1.090400 47 H 6.815448 4.726825 3.523597 2.175060 1.091978 48 H 5.820339 4.254906 2.830424 2.176568 1.091396 16 17 18 19 20 16 C 0.000000 17 C 2.443478 0.000000 18 C 2.236431 1.371115 0.000000 19 C 7.751363 6.624094 5.709979 0.000000 20 C 3.602804 2.539960 1.471972 4.238122 0.000000 21 C 4.732838 3.039366 2.507041 3.721998 1.403545 22 C 5.988620 4.417383 3.779781 2.454776 2.427191 23 C 6.338328 5.219427 4.280313 1.429688 2.808438 24 C 5.548508 4.949159 3.769096 2.455941 2.426674 25 C 4.163762 3.767149 2.490400 3.724292 1.402970 26 C 3.875861 6.253764 5.775870 10.325765 6.785895 27 C 4.896193 7.263361 6.590157 10.574304 7.408633 28 C 6.149321 8.554345 7.941979 11.912415 8.788645 29 C 6.598838 9.007206 8.583308 12.957183 9.580923 30 C 5.885037 8.221524 7.982103 12.765210 9.116067 31 C 4.538949 6.854981 6.624116 11.517569 7.781770 32 H 6.801924 7.929939 7.084039 8.970841 7.189167 33 H 5.707756 7.608916 7.211685 11.302811 8.078204 34 H 2.500950 4.245641 3.230000 7.119261 3.821381 35 H 2.118198 4.266511 4.336813 9.814619 5.707486 36 H 3.500803 1.078096 2.210387 6.617546 2.940109 37 H 4.841944 2.755487 2.732564 4.584616 2.161382 38 H 6.876296 5.081255 4.652449 2.673325 3.408825 39 H 6.186997 5.885627 4.636668 2.675911 3.407951 40 H 3.782657 4.035374 2.689521 4.595714 2.150429 41 H 4.923515 7.176510 6.326447 9.822719 6.958186 42 H 7.663236 10.074690 9.659813 13.974280 10.651007 43 H 6.522930 8.770749 8.673986 13.650805 9.883184 44 H 3.350639 5.059110 4.956798 9.860758 6.084697 45 H 2.557860 3.882165 3.505596 8.105689 4.447571 46 H 2.777006 4.844812 4.219944 8.587493 5.107632 47 H 2.709920 4.549874 4.435959 9.456766 5.613680 48 H 3.445897 5.747904 5.428169 10.251772 6.543825 21 22 23 24 25 21 C 0.000000 22 C 1.386080 0.000000 23 C 2.415078 1.403057 0.000000 24 C 2.787230 2.423775 1.401771 0.000000 25 C 2.413649 2.788814 2.415961 1.387314 0.000000 26 C 8.045470 9.090489 9.063645 7.966364 6.755347 27 C 8.725208 9.636322 9.411124 8.203507 7.118694 28 C 10.107438 11.019605 10.772390 9.544503 8.482521 29 C 10.863596 11.875402 11.754639 10.580571 9.437176 30 C 10.334661 11.446668 11.487899 10.406477 9.174129 31 C 8.976940 10.112396 10.212460 9.180783 7.917281 32 H 7.915627 8.377316 8.167346 7.453839 6.937305 33 H 9.087490 10.056089 10.130110 9.232170 8.171233 34 H 5.137210 6.022712 5.872112 4.759591 3.582027 35 H 6.810975 8.081243 8.414116 7.552570 6.176530 36 H 2.941883 4.263002 5.284800 5.288379 4.289551 37 H 1.083216 2.131898 3.390373 3.870146 3.400636 38 H 2.147188 1.082908 2.155522 3.404136 3.871675 39 H 3.870163 3.404470 2.154499 1.082943 2.147445 40 H 3.393878 3.870685 3.396288 2.142309 1.081877 41 H 8.291514 9.087540 8.730836 7.472769 6.490206 42 H 11.940020 12.940586 12.791514 11.597624 10.475937 43 H 11.055394 12.219857 12.344661 11.309011 10.043607 44 H 7.026334 8.193673 8.537379 7.780471 6.542168 45 H 5.370304 6.475199 6.795448 6.090092 4.901762 46 H 6.472990 7.454301 7.324424 6.153633 4.925755 47 H 6.829552 7.978183 8.116565 7.129843 5.819077 48 H 7.857654 8.955178 8.948000 7.823404 6.543588 26 27 28 29 30 26 C 0.000000 27 C 1.397132 0.000000 28 C 2.407953 1.384980 0.000000 29 C 2.830764 2.431765 1.385524 0.000000 30 C 2.447331 2.789287 2.381303 1.392380 0.000000 31 C 1.394891 2.378131 2.716586 2.393681 1.384087 32 H 5.656871 5.635269 6.440354 7.196784 7.213611 33 H 3.005187 3.455847 3.836388 3.859094 3.447524 34 H 3.210316 3.615375 4.999389 5.890885 5.654003 35 H 2.767469 4.051183 5.007173 5.067852 4.111352 36 H 7.302163 8.334655 9.620414 10.041594 9.210133 37 H 8.336067 9.155684 10.523294 11.165786 10.513228 38 H 10.059199 10.649231 12.033615 12.859887 12.385910 39 H 8.198853 8.253373 9.542623 10.670596 10.636877 40 H 5.953381 6.203433 7.545056 8.547539 8.374723 41 H 2.148797 1.080159 2.143952 3.403266 3.869269 42 H 3.912512 3.404293 2.145004 1.082040 2.166670 43 H 3.411312 3.871076 3.378826 2.165902 1.082415 44 H 2.760794 4.005383 4.942580 5.006243 4.075030 45 H 3.467420 4.482270 5.704627 6.138584 5.443571 46 H 3.355874 3.707141 4.795461 5.500878 5.270784 47 H 4.023863 4.759708 5.677946 6.001277 5.435916 48 H 2.680317 3.216110 3.964790 4.284622 3.892230 31 32 33 34 35 31 C 0.000000 32 H 6.490401 0.000000 33 H 2.987864 4.164972 0.000000 34 H 4.454622 5.013318 4.877751 0.000000 35 H 2.838363 7.154623 4.755680 3.529962 0.000000 36 H 7.846198 8.711290 8.530643 5.281175 5.209228 37 H 9.134204 8.328342 9.255255 5.663335 6.825205 38 H 11.037242 9.099937 10.889997 7.039517 8.948889 39 H 9.486002 7.549447 9.512916 5.042544 8.088972 40 H 7.175124 6.615300 7.589736 2.813097 5.635855 41 H 3.366017 5.296690 4.016042 3.171374 4.535916 42 H 3.387858 7.965044 4.624856 6.940879 6.075577 43 H 2.133465 7.994288 3.992301 6.574352 4.579125 44 H 2.835793 5.160536 2.764808 3.641745 2.568606 45 H 4.122917 4.586181 3.829825 2.538389 3.061075 46 H 4.279964 7.472562 6.159481 2.698813 3.062493 47 H 4.445516 8.643055 6.761885 3.948125 2.511235 48 H 3.093217 7.918237 5.628048 3.777173 2.479632 36 37 38 39 40 36 H 0.000000 37 H 2.330731 0.000000 38 H 4.725897 2.456424 0.000000 39 H 6.299532 4.953025 4.297665 0.000000 40 H 4.758476 4.296282 4.953548 2.471609 0.000000 41 H 8.249550 8.832639 10.121944 7.421104 5.532240 42 H 11.105371 12.247678 13.929777 11.647006 9.566307 43 H 9.709241 11.150471 13.127636 11.591969 9.285516 44 H 5.936699 7.015254 8.986782 8.313046 6.124788 45 H 4.778499 5.458595 7.283563 6.671833 4.609382 46 H 5.859976 6.917827 8.482608 6.368153 4.035644 47 H 5.448928 7.033008 8.915457 7.531667 5.143793 48 H 6.749483 8.146673 9.947334 8.078594 5.698734 41 42 43 44 45 41 H 0.000000 42 H 4.283704 0.000000 43 H 4.951164 2.529181 0.000000 44 H 4.485055 6.004445 4.550078 0.000000 45 H 4.551680 7.194029 6.094882 1.770734 0.000000 46 H 3.555524 6.458121 6.099963 4.774847 4.410100 47 H 4.937088 6.919152 6.010787 4.914038 4.846713 48 H 3.576606 5.184735 4.588326 4.435661 4.751431 46 47 48 46 H 0.000000 47 H 1.774180 0.000000 48 H 1.771078 1.771231 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): 0.2310739 0.0718997 0.0651690 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92009 -24.71926 -24.70299 -19.13818 -14.40683 Alpha occ. eigenvalues -- -14.35299 -14.34063 -14.32206 -14.30743 -10.28722 Alpha occ. eigenvalues -- -10.28101 -10.27911 -10.27789 -10.25058 -10.24188 Alpha occ. eigenvalues -- -10.23879 -10.23819 -10.23662 -10.22711 -10.22673 Alpha occ. eigenvalues -- -10.22369 -10.21867 -10.21847 -10.21606 -10.21486 Alpha occ. eigenvalues -- -10.21443 -10.21199 -10.21169 -10.20749 -10.20534 Alpha occ. eigenvalues -- -10.18731 -8.00634 -5.96898 -5.96533 -5.96265 Alpha occ. eigenvalues -- -1.25578 -1.24234 -1.08715 -1.05643 -1.00821 Alpha occ. eigenvalues -- -0.92440 -0.91404 -0.90188 -0.89881 -0.85787 Alpha occ. eigenvalues -- -0.84504 -0.83859 -0.82081 -0.79998 -0.78730 Alpha occ. eigenvalues -- -0.77995 -0.75941 -0.75369 -0.69470 -0.68299 Alpha occ. eigenvalues -- -0.66930 -0.65707 -0.64964 -0.63374 -0.62758 Alpha occ. eigenvalues -- -0.61711 -0.60687 -0.58357 -0.58202 -0.56855 Alpha occ. eigenvalues -- -0.55842 -0.55482 -0.54447 -0.53656 -0.51937 Alpha occ. eigenvalues -- -0.51012 -0.50483 -0.50198 -0.49361 -0.48474 Alpha occ. eigenvalues -- -0.48188 -0.48072 -0.47227 -0.46407 -0.46254 Alpha occ. eigenvalues -- -0.45858 -0.45756 -0.45080 -0.44763 -0.44351 Alpha occ. eigenvalues -- -0.43144 -0.43029 -0.42160 -0.42010 -0.40908 Alpha occ. eigenvalues -- -0.40596 -0.40137 -0.39895 -0.39265 -0.38669 Alpha occ. eigenvalues -- -0.38144 -0.37380 -0.37258 -0.36775 -0.36340 Alpha occ. eigenvalues -- -0.34674 -0.33635 -0.32546 -0.31956 -0.30878 Alpha occ. eigenvalues -- -0.30587 -0.29944 -0.29289 -0.28728 -0.28305 Alpha occ. eigenvalues -- -0.27160 -0.26753 -0.25588 Alpha virt. eigenvalues -- -0.08880 -0.06337 -0.05120 -0.04423 -0.03294 Alpha virt. eigenvalues -- -0.03174 -0.02311 -0.01153 -0.01045 -0.00491 Alpha virt. eigenvalues -- -0.00354 0.00106 0.00511 0.01019 0.01106 Alpha virt. eigenvalues -- 0.01717 0.01770 0.01982 0.02214 0.02359 Alpha virt. eigenvalues -- 0.02736 0.03240 0.03669 0.03738 0.04119 Alpha virt. eigenvalues -- 0.04411 0.04812 0.04936 0.05174 0.05460 Alpha virt. eigenvalues -- 0.06134 0.06496 0.06596 0.06956 0.07165 Alpha virt. eigenvalues -- 0.07306 0.07628 0.07917 0.07969 0.08283 Alpha virt. eigenvalues -- 0.08336 0.08697 0.08985 0.09283 0.09446 Alpha virt. eigenvalues -- 0.09624 0.09743 0.09880 0.10195 0.10305 Alpha virt. eigenvalues -- 0.10586 0.10955 0.11229 0.11543 0.11800 Alpha virt. eigenvalues -- 0.11893 0.11957 0.12035 0.12254 0.12389 Alpha virt. eigenvalues -- 0.12621 0.12718 0.12924 0.13068 0.13336 Alpha virt. eigenvalues -- 0.13393 0.13489 0.13719 0.14055 0.14188 Alpha virt. eigenvalues -- 0.14436 0.14606 0.14773 0.15059 0.15268 Alpha virt. eigenvalues -- 0.15380 0.15483 0.15856 0.16023 0.16321 Alpha virt. eigenvalues -- 0.16554 0.16628 0.16943 0.17234 0.17358 Alpha virt. eigenvalues -- 0.17738 0.18008 0.18161 0.18385 0.18427 Alpha virt. eigenvalues -- 0.18925 0.18977 0.19099 0.19669 0.19941 Alpha virt. eigenvalues -- 0.20103 0.20335 0.20433 0.20530 0.20711 Alpha virt. eigenvalues -- 0.21255 0.21398 0.21636 0.21911 0.22104 Alpha virt. eigenvalues -- 0.22514 0.22742 0.22839 0.23066 0.23234 Alpha virt. eigenvalues -- 0.23828 0.24028 0.24347 0.24409 0.24458 Alpha virt. eigenvalues -- 0.24784 0.25129 0.25371 0.25614 0.25685 Alpha virt. eigenvalues -- 0.25732 0.26066 0.26364 0.26616 0.26789 Alpha virt. eigenvalues -- 0.26894 0.27249 0.27278 0.27321 0.27496 Alpha virt. eigenvalues -- 0.27837 0.28011 0.28173 0.28468 0.28635 Alpha virt. eigenvalues -- 0.29001 0.29274 0.29633 0.29738 0.29980 Alpha virt. eigenvalues -- 0.30159 0.30371 0.30520 0.30759 0.30950 Alpha virt. eigenvalues -- 0.31131 0.31416 0.31637 0.31740 0.32159 Alpha virt. eigenvalues -- 0.32333 0.32757 0.33121 0.33472 0.34020 Alpha virt. eigenvalues -- 0.34240 0.34447 0.34615 0.34848 0.35349 Alpha virt. eigenvalues -- 0.35700 0.36138 0.36239 0.36673 0.36743 Alpha virt. eigenvalues -- 0.36870 0.37573 0.37994 0.38120 0.38544 Alpha virt. eigenvalues -- 0.38865 0.39669 0.39941 0.40478 0.40697 Alpha virt. eigenvalues -- 0.40889 0.41287 0.42004 0.42322 0.42336 Alpha virt. eigenvalues -- 0.43160 0.43799 0.43964 0.44218 0.44661 Alpha virt. eigenvalues -- 0.44904 0.45444 0.45691 0.46781 0.47009 Alpha virt. eigenvalues -- 0.48038 0.48685 0.48895 0.49253 0.50462 Alpha virt. eigenvalues -- 0.50735 0.51503 0.51651 0.52311 0.53122 Alpha virt. eigenvalues -- 0.53660 0.53849 0.54124 0.54478 0.55166 Alpha virt. eigenvalues -- 0.56073 0.56528 0.56810 0.57265 0.57356 Alpha virt. eigenvalues -- 0.58066 0.58206 0.58582 0.58818 0.59214 Alpha virt. eigenvalues -- 0.59723 0.60360 0.60555 0.61120 0.61390 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.50798 1.51394 1.51505 1.52663 1.53516 Alpha virt. eigenvalues -- 1.53962 1.54110 1.54804 1.55169 1.56252 Alpha virt. eigenvalues -- 1.56562 1.56979 1.57544 1.59147 1.59516 Alpha virt. eigenvalues -- 1.59896 1.60425 1.60970 1.61367 1.62038 Alpha virt. eigenvalues -- 1.62191 1.62995 1.64365 1.64661 1.65737 Alpha virt. eigenvalues -- 1.66455 1.66844 1.67725 1.68463 1.68559 Alpha virt. eigenvalues -- 1.68824 1.69582 1.70404 1.70762 1.71514 Alpha virt. eigenvalues -- 1.72214 1.72899 1.73525 1.73747 1.74070 Alpha virt. eigenvalues -- 1.74776 1.75397 1.75651 1.76640 1.77114 Alpha virt. eigenvalues -- 1.77948 1.78356 1.79571 1.80512 1.81635 Alpha virt. eigenvalues -- 1.81915 1.83201 1.84023 1.86230 1.86933 Alpha virt. eigenvalues -- 1.87614 1.88169 1.89822 1.90059 1.90332 Alpha virt. eigenvalues -- 1.90848 1.91472 1.91844 1.92354 1.93711 Alpha virt. eigenvalues -- 1.94229 1.95007 1.95038 1.95671 1.96229 Alpha virt. eigenvalues -- 1.96821 1.97435 1.97883 1.99023 1.99629 Alpha virt. eigenvalues -- 2.00491 2.01921 2.03373 2.04283 2.04983 Alpha virt. eigenvalues -- 2.05193 2.06992 2.07226 2.07907 2.08856 Alpha virt. eigenvalues -- 2.09117 2.09223 2.09542 2.10455 2.11409 Alpha virt. eigenvalues -- 2.11926 2.13115 2.13439 2.13895 2.14913 Alpha virt. eigenvalues -- 2.16983 2.17411 2.19864 2.20456 2.21167 Alpha virt. eigenvalues -- 2.22043 2.24328 2.24887 2.26072 2.26771 Alpha virt. eigenvalues -- 2.27992 2.29652 2.30809 2.31045 2.33008 Alpha virt. eigenvalues -- 2.33715 2.34316 2.35016 2.35981 2.37385 Alpha virt. eigenvalues -- 2.39875 2.40866 2.41038 2.42174 2.43226 Alpha virt. eigenvalues -- 2.44638 2.44789 2.45091 2.46258 2.48251 Alpha virt. eigenvalues -- 2.49661 2.52236 2.53243 2.55230 2.56715 Alpha virt. eigenvalues -- 2.58826 2.60012 2.60443 2.61168 2.61485 Alpha virt. eigenvalues -- 2.61826 2.62628 2.63207 2.63485 2.64242 Alpha virt. eigenvalues -- 2.64564 2.66331 2.66728 2.67147 2.68168 Alpha virt. eigenvalues -- 2.69516 2.69903 2.70080 2.70590 2.71167 Alpha virt. eigenvalues -- 2.73177 2.73301 2.74083 2.74779 2.75159 Alpha virt. eigenvalues -- 2.75521 2.75880 2.76956 2.77502 2.78300 Alpha virt. eigenvalues -- 2.79228 2.79942 2.80395 2.81253 2.81584 Alpha virt. eigenvalues -- 2.82305 2.83249 2.83726 2.84995 2.85394 Alpha virt. eigenvalues -- 2.86527 2.87947 2.88671 2.89810 2.90044 Alpha virt. eigenvalues -- 2.91063 2.92000 2.92581 2.93643 2.94248 Alpha virt. eigenvalues -- 2.94799 2.96575 2.97573 2.97997 2.98829 Alpha virt. eigenvalues -- 2.99527 2.99858 3.00973 3.01874 3.05093 Alpha virt. eigenvalues -- 3.06386 3.06793 3.07529 3.08024 3.09168 Alpha virt. eigenvalues -- 3.10353 3.12592 3.13506 3.14380 3.16972 Alpha virt. eigenvalues -- 3.17700 3.18274 3.19255 3.20025 3.21040 Alpha virt. eigenvalues -- 3.22365 3.24230 3.24985 3.26314 3.28974 Alpha virt. eigenvalues -- 3.33932 3.35804 3.36834 3.40404 3.41533 Alpha virt. eigenvalues -- 3.42781 3.46553 3.48837 3.51057 3.53740 Alpha virt. eigenvalues -- 3.54344 3.54877 3.56560 3.58986 3.60428 Alpha virt. eigenvalues -- 3.65306 3.67963 3.68563 3.70259 3.74327 Alpha virt. eigenvalues -- 3.77860 3.78178 3.79529 3.80090 3.81804 Alpha virt. eigenvalues -- 3.82070 3.84620 3.85634 3.88614 3.90375 Alpha virt. eigenvalues -- 3.90986 3.94192 3.96499 3.97443 3.97516 Alpha virt. eigenvalues -- 3.98264 3.98342 4.00442 4.01816 4.03435 Alpha virt. eigenvalues -- 4.05335 4.05806 4.06834 4.08471 4.12762 Alpha virt. eigenvalues -- 4.13510 4.14379 4.16981 4.18953 4.19275 Alpha virt. eigenvalues -- 4.23847 4.24855 4.35722 4.45443 4.48935 Alpha virt. eigenvalues -- 4.59008 4.61985 4.66193 4.81576 4.81645 Alpha virt. eigenvalues -- 4.83805 4.85941 4.88064 5.05970 5.10446 Alpha virt. eigenvalues -- 5.21821 5.44417 5.52848 5.73052 6.34226 Alpha virt. eigenvalues -- 6.37780 6.44856 6.51138 6.71064 6.80213 Alpha virt. eigenvalues -- 8.02526 17.28892 17.47009 17.52274 23.55748 Alpha virt. eigenvalues -- 23.58128 23.74488 23.76719 23.84468 23.85103 Alpha virt. eigenvalues -- 23.87725 23.90218 23.91628 23.93026 23.94605 Alpha virt. eigenvalues -- 23.95504 23.98869 24.00082 24.00292 24.04174 Alpha virt. eigenvalues -- 24.07134 24.07527 24.08427 24.15117 24.16274 Alpha virt. eigenvalues -- 24.45868 35.49326 35.54948 35.63190 35.69548 Alpha virt. eigenvalues -- 35.89020 50.02121 66.80255 66.82560 189.20782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.136115 0.000579 0.000008 -0.027699 -0.028543 0.013825 2 F 0.000579 9.002915 0.000150 -0.000451 -0.002324 0.000491 3 F 0.000008 0.000150 9.110348 0.000651 0.000896 0.000114 4 O -0.027699 -0.000451 0.000651 7.850954 0.005658 0.026573 5 N -0.028543 -0.002324 0.000896 0.005658 7.482185 0.098380 6 N 0.013825 0.000491 0.000114 0.026573 0.098380 6.962930 7 N -0.001308 -0.000536 0.000575 -0.005772 0.089737 -0.060773 8 N -0.109463 -0.000436 -0.000022 0.073502 0.002190 -0.010155 9 N 0.000057 0.000000 -0.000000 -0.000000 -0.000000 0.000001 10 C 0.003953 -0.002070 0.000843 -0.000675 -0.103324 0.187458 11 C 0.015323 0.011225 -0.009254 0.017216 -0.249577 0.025954 12 C 0.053477 -0.128201 -0.003178 -0.028629 -0.685996 -0.733091 13 C 0.206908 -0.041123 -0.019814 0.175837 -0.129506 0.117739 14 C -0.185137 -0.050641 0.002915 0.268187 -0.016998 -0.063943 15 C -0.157090 0.002366 -0.002942 -0.053232 -0.022627 -0.021544 16 C -2.196741 -0.029876 0.000500 -0.101172 -0.067923 -0.030208 17 C -4.039829 -0.001279 -0.000003 -0.006286 0.043989 -0.027192 18 C 3.685334 0.001330 0.000039 0.042605 0.039321 0.084566 19 C -0.023605 -0.000000 -0.000000 -0.000161 0.000126 -0.000292 20 C 0.245395 -0.000123 -0.000003 0.001315 0.009309 -0.001550 21 C -0.333274 -0.000046 0.000000 -0.004740 0.003457 0.002079 22 C -0.145065 -0.000003 -0.000000 0.000002 0.001091 -0.000242 23 C -0.027926 -0.000001 0.000000 -0.004315 -0.001532 -0.000789 24 C -0.042194 0.000010 0.000002 0.010479 0.001352 -0.003494 25 C 0.550641 0.000126 -0.000002 -0.008059 -0.028125 0.009146 26 C -0.017446 -0.198290 -0.090977 -0.696524 -0.013174 0.238344 27 C 0.040064 0.073863 -0.206545 0.186737 0.371484 0.124095 28 C -0.003232 -0.010601 0.633672 0.152646 0.087151 -0.035787 29 C 0.004654 0.059257 -0.259269 0.030992 0.068150 0.052749 30 C -0.033382 -0.072732 0.047771 -0.016036 -0.074402 -0.104985 31 C 0.076512 0.554003 -0.002965 -0.081709 0.097317 0.156085 32 H 0.000248 -0.000035 -0.000016 0.000214 0.004097 -0.079918 33 H 0.003903 -0.005103 -0.001420 0.003423 -0.127238 0.006478 34 H 0.035920 -0.000793 0.000929 0.114009 -0.024923 0.066782 35 H -0.068429 -0.011543 0.000149 0.037349 0.004866 -0.003640 36 H -0.183412 -0.000002 -0.000000 -0.000339 -0.000260 -0.000082 37 H 0.042980 -0.000002 0.000000 -0.000183 -0.000222 0.000246 38 H -0.001631 0.000000 -0.000000 0.000045 0.000034 0.000009 39 H -0.000130 -0.000000 -0.000000 0.000096 0.000161 0.000202 40 H 0.001693 0.000046 0.000002 0.003674 -0.001083 -0.004462 41 H -0.000744 0.000779 -0.027679 0.008837 0.004214 -0.015670 42 H -0.000036 0.001231 -0.024386 -0.000014 0.000367 0.000385 43 H 0.000362 -0.016349 0.001752 -0.000379 -0.002290 -0.000874 44 H -0.016101 -0.018850 -0.000018 0.004379 -0.080608 -0.002582 45 H -0.126728 -0.001842 -0.000142 0.006586 0.060304 -0.022802 46 H 0.014358 -0.001730 0.000019 0.004350 -0.003627 0.002315 47 H -0.022813 0.001820 -0.000124 -0.001274 0.000033 -0.000679 48 H -0.017137 -0.002268 -0.000341 0.000947 0.003020 -0.001403 7 8 9 10 11 12 1 S -0.001308 -0.109463 0.000057 0.003953 0.015323 0.053477 2 F -0.000536 -0.000436 0.000000 -0.002070 0.011225 -0.128201 3 F 0.000575 -0.000022 -0.000000 0.000843 -0.009254 -0.003178 4 O -0.005772 0.073502 -0.000000 -0.000675 0.017216 -0.028629 5 N 0.089737 0.002190 -0.000000 -0.103324 -0.249577 -0.685996 6 N -0.060773 -0.010155 0.000001 0.187458 0.025954 -0.733091 7 N 6.589630 0.000694 -0.000000 0.297929 0.238769 0.100051 8 N 0.000694 7.289416 0.000012 -0.005335 0.010523 0.495753 9 N -0.000000 0.000012 6.922132 0.000001 0.000000 -0.000003 10 C 0.297929 -0.005335 0.000001 5.529851 -0.292962 -0.133793 11 C 0.238769 0.010523 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-0.022401 44 H -0.000017 -0.000024 -0.000030 0.000044 0.002771 -0.000055 45 H -0.002786 0.000236 0.000027 -0.003565 -0.002673 -0.000223 46 H 0.000227 -0.000050 0.000572 -0.010518 -0.009032 -0.000029 47 H -0.000257 0.000024 -0.000137 0.004393 0.002036 0.000181 48 H -0.000050 0.000004 -0.000014 0.000887 0.003683 -0.000501 43 44 45 46 47 48 1 S 0.000362 -0.016101 -0.126728 0.014358 -0.022813 -0.017137 2 F -0.016349 -0.018850 -0.001842 -0.001730 0.001820 -0.002268 3 F 0.001752 -0.000018 -0.000142 0.000019 -0.000124 -0.000341 4 O -0.000379 0.004379 0.006586 0.004350 -0.001274 0.000947 5 N -0.002290 -0.080608 0.060304 -0.003627 0.000033 0.003020 6 N -0.000874 -0.002582 -0.022802 0.002315 -0.000679 -0.001403 7 N 0.000068 0.002635 0.011165 -0.000039 0.000101 0.000347 8 N -0.000205 -0.007346 0.019463 0.019768 -0.010298 0.014925 9 N -0.000000 -0.000000 -0.000006 0.000004 -0.000000 0.000000 10 C -0.000121 -0.027023 -0.006794 -0.000512 0.000248 0.000402 11 C 0.002260 -0.039050 0.034136 0.002812 -0.002127 -0.006941 12 C -0.004218 0.431839 0.502947 0.009862 -0.012629 -0.037953 13 C 0.013529 -0.058377 -0.253972 -0.094565 0.000752 -0.090717 14 C -0.006327 -0.208624 0.220606 0.058938 -0.074888 -0.113348 15 C 0.003310 0.025480 -0.035330 0.382768 0.490493 0.466355 16 C -0.012239 0.102175 0.003476 -0.043228 0.055323 -0.007768 17 C -0.000011 0.037753 0.128514 -0.030609 0.039721 0.010008 18 C -0.000861 -0.116770 -0.083138 0.055788 -0.105593 0.023819 19 C 0.000000 0.000110 0.001987 -0.000530 0.000133 -0.000031 20 C -0.000045 -0.010407 0.022621 0.012362 -0.003659 0.001259 21 C -0.000025 -0.004966 0.012177 0.005988 -0.003531 0.001523 22 C -0.000001 -0.001556 0.005804 0.001392 0.000378 -0.000012 23 C 0.000001 0.000670 0.000288 0.001570 -0.000378 -0.000335 24 C 0.000024 0.001345 0.001088 -0.011369 0.002324 -0.000821 25 C 0.000093 0.004214 -0.050748 0.007577 -0.002795 -0.004522 26 C 0.006355 0.002992 -0.137875 -0.064544 0.046475 0.032447 27 C 0.087610 0.012917 -0.030430 0.023325 -0.002459 0.012142 28 C 0.097087 -0.012248 0.027159 -0.000996 0.005462 -0.031361 29 C -0.209440 0.036631 -0.020288 0.004182 -0.001175 0.007224 30 C 0.780265 -0.049563 0.023024 -0.009074 -0.004088 0.048874 31 C -0.463191 0.300544 -0.181389 -0.017426 -0.019692 0.059180 32 H 0.000002 -0.000277 -0.000514 -0.000083 0.000015 0.000033 33 H 0.000191 -0.025891 0.002869 0.000743 -0.000573 -0.001969 34 H -0.001009 0.008448 -0.013028 0.029651 -0.012263 -0.009666 35 H -0.001428 -0.032476 0.032013 0.020452 -0.041343 -0.006661 36 H 0.000000 0.000789 0.002242 -0.000036 0.000053 0.000478 37 H -0.000000 -0.000017 -0.002786 0.000227 -0.000257 -0.000050 38 H 0.000000 -0.000024 0.000236 -0.000050 0.000024 0.000004 39 H -0.000000 -0.000030 0.000027 0.000572 -0.000137 -0.000014 40 H 0.000015 0.000044 -0.003565 -0.010518 0.004393 0.000887 41 H 0.003971 0.002771 -0.002673 -0.009032 0.002036 0.003683 42 H -0.022401 -0.000055 -0.000223 -0.000029 0.000181 -0.000501 43 H 0.524643 -0.001738 0.000603 -0.000067 0.000210 -0.000734 44 H -0.001738 0.619197 -0.081107 -0.003605 0.003728 0.000622 45 H 0.000603 -0.081107 0.638118 0.002958 -0.003759 -0.000025 46 H -0.000067 -0.003605 0.002958 0.494496 -0.034764 -0.029008 47 H 0.000210 0.003728 -0.003759 -0.034764 0.573459 -0.027177 48 H -0.000734 0.000622 -0.000025 -0.029008 -0.027177 0.552194 Mulliken charges: 1 1 S -0.323212 2 F -0.112940 3 F -0.152235 4 O 0.010391 5 N 0.185412 6 N 0.049215 7 N -0.094875 8 N 0.430714 9 N -0.153887 10 C -0.039345 11 C -0.208055 12 C -1.205034 13 C 0.345411 14 C -0.025270 15 C -0.782123 16 C 0.324786 17 C -0.097836 18 C -0.558330 19 C -1.804502 20 C 0.872848 21 C -0.363427 22 C -0.638728 23 C 2.180371 24 C -0.734837 25 C 0.067519 26 C 0.968306 27 C -0.081385 28 C -0.566117 29 C 0.153612 30 C -0.243618 31 C -0.976755 32 H 0.174814 33 H 0.199332 34 H 0.326853 35 H 0.247116 36 H 0.288097 37 H 0.111158 38 H 0.202902 39 H 0.221479 40 H 0.107796 41 H 0.233397 42 H 0.220133 43 H 0.221604 44 H 0.200027 45 H 0.298751 46 H 0.208964 47 H 0.161112 48 H 0.150389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.323212 2 F -0.112940 3 F -0.152235 4 O 0.337244 5 N 0.185412 6 N 0.049215 7 N -0.094875 8 N 0.430714 9 N -0.153887 10 C 0.135469 11 C -0.008723 12 C -0.706256 13 C 0.345411 14 C 0.221847 15 C -0.261657 16 C 0.324786 17 C 0.190260 18 C -0.558330 19 C -1.804502 20 C 0.872848 21 C -0.252269 22 C -0.435826 23 C 2.180371 24 C -0.513358 25 C 0.175315 26 C 0.968306 27 C 0.152012 28 C -0.566117 29 C 0.373745 30 C -0.022014 31 C -0.976755 Electronic spatial extent (au): = 100062.4865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4978 Y= 0.2792 Z= -2.4869 Tot= 8.8587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2589 YY= -203.8368 ZZ= -226.8247 XY= -69.0789 XZ= -64.5506 YZ= -5.2075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0479 YY= 7.4700 ZZ= -15.5179 XY= -69.0789 XZ= -64.5506 YZ= -5.2075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.4659 YYY= -5234.1986 ZZZ= -3812.9607 XYY= -740.3832 XXY= -1702.3760 XXZ= -1200.7157 XZZ= -772.1889 YZZ= -1567.9360 YYZ= -1209.7037 XYZ= -385.3104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4147.3127 YYYY= -95723.6994 ZZZZ= -57734.1510 XXXY= -2013.3287 XXXZ= -2564.9910 YYYX= -9000.1047 YYYZ= -27321.6022 ZZZX= -10091.4587 ZZZY= -23933.3673 XXYY= -16359.3014 XXZZ= -10658.8485 YYZZ= -22068.8137 XXYZ= -8425.1106 YYXZ= -3518.8622 ZZXY= -4049.1992 N-N= 3.114930301827D+03 E-N=-1.043810816711D+04 KE= 1.789791192330D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\10-Mar-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt=(maxcycles =500) freq EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=170300 0) IOp(3/176=1261000)\\gaussian input\\0,1\S,-2.9699127861,8.011354297 6,6.6995861125\F,-2.0335014057,10.789227635,2.8000717731\F,2.406317224 6,9.4669609464,-0.048346676\O,1.0980965314,8.4127435388,4.4459876777\N ,1.0970545592,11.2004336904,5.0872834744\N,2.0868070502,10.997173603,5 .9959530742\N,2.7020541339,12.5739474074,4.4921129018\N,-0.5027823283, 7.3439523105,6.4888190563\N,3.7445369417,4.1880734652,11.9959162153\C, 3.0215284228,11.8422756561,5.5967561277\C,1.4901741274,12.141723838,4. 1983706298\C,-0.1160941926,10.4085410391,5.1234309291\C,-0.0569954698, 9.1760619415,4.169521475\C,-1.3508518782,8.303277702,4.3617841598\C,-1 .3475215684,7.0744423462,3.4340524469\C,-1.4757388576,7.8628749389,5.7 978972098\C,-2.1817168049,7.3181576051,8.0728610626\C,-0.8718139803,7. 0331504281,7.7849689272\C,2.9704883233,4.6726791249,11.287646533\C,0.1 169938355,6.4368614541,8.6978772128\C,-0.0914065768,6.4143294673,10.08 56815096\C,0.8378756354,5.8365292505,10.9364452639\C,2.0099203325,5.26 98820105,10.4131948364\C,2.2334255038,5.2969453276,9.0296219198\C,1.29 63927562,5.8754536379,8.18585835\C,0.0612646756,9.6495044188,2.7209058 047\C,1.1908789497,9.3309355086,1.9629721238\C,1.301255139,9.792109258 4,0.6617010873\C,0.3291248029,10.5738272896,0.0587449609\C,-0.80178587 82,10.9002569437,0.8025232146\C,-0.9101231983,10.4363574368,2.10204517 54\H,3.9600181471,11.9389689863,6.1206505454\H,0.8714951415,12.4680718 959,3.376918554\H,0.9746354868,7.9929267139,5.3146740039\H,-2.21362842 57,8.9262271634,4.121125971\H,-2.7223004946,7.1425014685,8.9889421951\ H,-0.9780933118,6.8689228774,10.5105216083\H,0.6693517637,5.8281978698 ,12.0061273219\H,3.1394055973,4.864063466,8.6239383568\H,1.4704292385, 5.8917340394,7.1181958129\H,1.978158571,8.7334724232,2.3988304892\H,0. 4585012512,10.9152413555,-0.959836287\H,-1.5968478282,11.5077634621,0. 3896866372\H,-0.966193672,11.0424038621,4.8717534925\H,-0.2265328734,1 0.0668258384,6.1510688919\H,-0.4664204061,6.4607202315,3.6237303599\H, -2.2404625167,6.469108887,3.6032952565\H,-1.3348186884,7.3858159417,2. 3880932211\\Version=ES64L-G16RevA.03\HF=-1795.8609902\RMSD=7.084e-09\R MSF=3.966e-06\Dipole=-3.3433102,0.1098263,-0.9784158\Quadrupole=5.9834 334,5.5537381,-11.5371716,-51.358446,-47.9917708,-3.8716183\PG=C01 [X( C22H17F2N5O1S1)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 20 hours 8 minutes 56.9 seconds. Elapsed time: 0 days 5 hours 2 minutes 35.1 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 18:00:30 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-311++G(d ,p) Freq ---------------------------------------------------------------------- 1/6=500,10=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=1,124=31,140=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; 1/6=500,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-98931.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9699127861,8.0113542976,6.6995861125 F,0,-2.0335014057,10.789227635,2.8000717731 F,0,2.4063172246,9.4669609464,-0.048346676 O,0,1.0980965314,8.4127435388,4.4459876777 N,0,1.0970545592,11.2004336904,5.0872834744 N,0,2.0868070502,10.997173603,5.9959530742 N,0,2.7020541339,12.5739474074,4.4921129018 N,0,-0.5027823283,7.3439523105,6.4888190563 N,0,3.7445369417,4.1880734652,11.9959162153 C,0,3.0215284228,11.8422756561,5.5967561277 C,0,1.4901741274,12.141723838,4.1983706298 C,0,-0.1160941926,10.4085410391,5.1234309291 C,0,-0.0569954698,9.1760619415,4.169521475 C,0,-1.3508518782,8.303277702,4.3617841598 C,0,-1.3475215684,7.0744423462,3.4340524469 C,0,-1.4757388576,7.8628749389,5.7978972098 C,0,-2.1817168049,7.3181576051,8.0728610626 C,0,-0.8718139803,7.0331504281,7.7849689272 C,0,2.9704883233,4.6726791249,11.287646533 C,0,0.1169938355,6.4368614541,8.6978772128 C,0,-0.0914065768,6.4143294673,10.0856815096 C,0,0.8378756354,5.8365292505,10.9364452639 C,0,2.0099203325,5.2698820105,10.4131948364 C,0,2.2334255038,5.2969453276,9.0296219198 C,0,1.2963927562,5.8754536379,8.18585835 C,0,0.0612646756,9.6495044188,2.7209058047 C,0,1.1908789497,9.3309355086,1.9629721238 C,0,1.301255139,9.7921092584,0.6617010873 C,0,0.3291248029,10.5738272896,0.0587449609 C,0,-0.8017858782,10.9002569437,0.8025232146 C,0,-0.9101231983,10.4363574368,2.1020451754 H,0,3.9600181471,11.9389689863,6.1206505454 H,0,0.8714951415,12.4680718959,3.376918554 H,0,0.9746354868,7.9929267139,5.3146740039 H,0,-2.2136284257,8.9262271634,4.121125971 H,0,-2.7223004946,7.1425014685,8.9889421951 H,0,-0.9780933118,6.8689228774,10.5105216083 H,0,0.6693517637,5.8281978698,12.0061273219 H,0,3.1394055973,4.864063466,8.6239383568 H,0,1.4704292385,5.8917340394,7.1181958129 H,0,1.978158571,8.7334724232,2.3988304892 H,0,0.4585012512,10.9152413555,-0.959836287 H,0,-1.5968478282,11.5077634621,0.3896866372 H,0,-0.966193672,11.0424038621,4.8717534925 H,0,-0.2265328734,10.0668258384,6.1510688919 H,0,-0.4664204061,6.4607202315,3.6237303599 H,0,-2.2404625167,6.469108887,3.6032952565 H,0,-1.3348186884,7.3858159417,2.3880932211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7515 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7285 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3688 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3532 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4119 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9727 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.353 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4492 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3218 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.363 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3198 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3013 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.383 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1557 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5596 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5725 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5286 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5397 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5073 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0904 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.092 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0914 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3711 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0781 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.472 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4297 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4035 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.403 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3861 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0832 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4031 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0829 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4018 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0829 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0819 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3971 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3949 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.385 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3855 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3924 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.082 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3841 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.1983 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.7213 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.3747 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.7509 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.7738 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.5605 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.6983 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.8123 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.9753 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7111 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3124 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.39 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9578 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.6522 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.6339 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.2321 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2607 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3601 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.4611 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.7497 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7841 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.4351 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8417 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.4294 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.7428 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5747 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.5623 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.2935 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8655 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.942 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.9347 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1475 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.251 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3201 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.4738 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.7717 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.535 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.4337 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4731 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.44 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.0868 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6213 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.7833 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.5785 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.89 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.5395 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.5662 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.3321 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.031 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6369 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9341 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1728 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8824 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9671 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3425 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.6877 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1224 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.3072 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.5702 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 120.0437 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.6976 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2587 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8436 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.299 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8566 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.4001 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.7711 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.807 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8819 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7697 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3459 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5606 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6989 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.7404 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0138 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2511 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.735 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1133 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.6302 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2564 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3857 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1691 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.4434 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.8971 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1631 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.1223 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) -179.9881 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.5013 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.1245 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 69.5615 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -51.1875 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -171.4939 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.2816 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 176.9755 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.3797 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.6404 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -176.6824 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 3.3377 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -94.8026 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 142.1938 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 25.0403 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 81.1382 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -41.8654 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -159.0188 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.1031 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.518 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1156 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.7299 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.2925 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) -179.7285 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2941 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.5692 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7019 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9893 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.6457 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0004 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.4984 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.0166 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.6287 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.8725 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.3294 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 57.0253 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.5265 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -59.4029 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 63.0856 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.004 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 179.6366 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -57.8749 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 60.0355 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 58.6387 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -178.8729 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -60.9624 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.7229 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.9744 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 117.2485 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.003 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.9399 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.8087 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.3059 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.4639 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.656 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.384 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.774 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.6541 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.2727 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.5693 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3108 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 132.206 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -47.6453 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -104.3587 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 75.79 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 14.4692 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.3822 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7776 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9943 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.7121 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.516 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 163.7697 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -16.244 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.0414 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.9448 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2284 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.9783 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.758 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.0353 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.3424 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.3377 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.6441 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.6758 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3433 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.74 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.4653 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.9315 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) -179.9815 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1968 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.6178 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.2039 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.87 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) -0.0894 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.3087 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.7319 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.1178 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.7961 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8414 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.163 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.474 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.9548 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.1212 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.3075 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.1519 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.342 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.4622 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0317 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9641 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.1635 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.6105 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.2619 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9773 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.089 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.105 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.7834 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0112 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9711 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8754 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0845 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.5277 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0234 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.4332 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.9375 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 -2.969913 8.011354 6.699586 2 9 0 -2.033501 10.789228 2.800072 3 9 0 2.406317 9.466961 -0.048347 4 8 0 1.098097 8.412744 4.445988 5 7 0 1.097055 11.200434 5.087283 6 7 0 2.086807 10.997174 5.995953 7 7 0 2.702054 12.573947 4.492113 8 7 0 -0.502782 7.343952 6.488819 9 7 0 3.744537 4.188073 11.995916 10 6 0 3.021528 11.842276 5.596756 11 6 0 1.490174 12.141724 4.198371 12 6 0 -0.116094 10.408541 5.123431 13 6 0 -0.056995 9.176062 4.169521 14 6 0 -1.350852 8.303278 4.361784 15 6 0 -1.347522 7.074442 3.434052 16 6 0 -1.475739 7.862875 5.797897 17 6 0 -2.181717 7.318158 8.072861 18 6 0 -0.871814 7.033150 7.784969 19 6 0 2.970488 4.672679 11.287647 20 6 0 0.116994 6.436861 8.697877 21 6 0 -0.091407 6.414329 10.085682 22 6 0 0.837876 5.836529 10.936445 23 6 0 2.009920 5.269882 10.413195 24 6 0 2.233426 5.296945 9.029622 25 6 0 1.296393 5.875454 8.185858 26 6 0 0.061265 9.649504 2.720906 27 6 0 1.190879 9.330936 1.962972 28 6 0 1.301255 9.792109 0.661701 29 6 0 0.329125 10.573827 0.058745 30 6 0 -0.801786 10.900257 0.802523 31 6 0 -0.910123 10.436357 2.102045 32 1 0 3.960018 11.938969 6.120651 33 1 0 0.871495 12.468072 3.376919 34 1 0 0.974635 7.992927 5.314674 35 1 0 -2.213628 8.926227 4.121126 36 1 0 -2.722300 7.142501 8.988942 37 1 0 -0.978093 6.868923 10.510522 38 1 0 0.669352 5.828198 12.006127 39 1 0 3.139406 4.864063 8.623938 40 1 0 1.470429 5.891734 7.118196 41 1 0 1.978159 8.733472 2.398830 42 1 0 0.458501 10.915241 -0.959836 43 1 0 -1.596848 11.507763 0.389687 44 1 0 -0.966194 11.042404 4.871753 45 1 0 -0.226533 10.066826 6.151069 46 1 0 -0.466420 6.460720 3.623730 47 1 0 -2.240463 6.469109 3.603295 48 1 0 -1.334819 7.385816 2.388093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878489 0.000000 3 F 8.749699 5.438186 0.000000 4 O 4.667817 4.261880 4.798110 0.000000 5 N 5.413868 3.898821 5.576181 2.860503 0.000000 6 N 5.914443 5.218605 6.243172 3.171627 1.358898 7 N 7.606668 5.336077 5.509682 4.459868 2.194719 8 N 2.564485 5.274455 7.463549 2.806829 4.404115 9 N 9.367626 12.709230 13.218236 9.047260 10.193702 10 C 7.196496 5.872281 6.155306 4.097017 2.091680 11 C 6.573310 4.025019 5.101792 3.757703 1.353047 12 C 4.046610 3.036342 5.830645 2.432364 1.449183 13 C 4.030243 2.895561 4.893153 1.411852 2.504436 14 C 2.858653 3.014117 5.909292 2.452839 3.861620 15 C 3.764793 3.830422 5.651774 2.965824 5.072764 16 C 1.751469 4.226298 7.198751 2.958825 4.273586 17 C 1.728484 6.314476 9.571908 5.010938 5.893733 18 C 2.556747 6.348766 8.833482 4.114927 5.340431 19 C 8.214951 11.597026 12.321046 8.018867 9.195968 20 C 4.000148 7.638837 9.535142 4.790119 6.057105 21 C 4.722492 8.717315 10.874544 6.100387 7.021625 22 C 6.097548 9.948598 11.675003 6.987892 7.940487 23 C 6.790088 10.235823 11.279027 6.805627 8.023098 24 C 6.314413 9.336976 9.991418 5.657462 7.189196 25 C 4.997243 8.014990 9.051684 4.523693 6.164115 26 C 5.263219 2.386060 3.633367 2.362309 3.012970 27 C 6.441195 3.636479 2.353975 2.648972 3.642135 28 C 7.607235 4.085031 1.353164 4.032958 4.648748 29 C 7.845425 3.625365 2.356130 4.950707 5.125285 30 C 6.915337 2.349394 3.615279 4.803344 4.696261 31 C 5.591132 1.368845 4.069729 3.690803 3.677529 32 H 7.986568 6.947692 6.825052 4.840388 3.132067 33 H 6.757134 3.404449 4.805704 4.199993 2.140825 34 H 4.180644 4.815746 5.743212 0.972679 3.217887 35 H 2.838559 2.290939 6.246663 3.367005 4.131113 36 H 2.461172 7.216313 10.647930 6.070205 6.802737 37 H 4.449239 8.713995 11.388316 6.593369 7.244290 38 H 6.794836 10.801328 12.710940 8.001213 8.770077 39 H 7.136690 9.786928 9.845436 5.849388 7.538482 40 H 4.938083 7.410072 8.063341 3.692535 5.696166 41 H 6.595556 4.525543 2.590367 2.251273 3.753668 42 H 8.879940 4.512523 2.592743 5.991203 6.087425 43 H 7.343365 2.552825 4.514652 5.770221 5.423926 44 H 4.067324 2.344165 6.169541 3.370116 2.080485 45 H 3.471594 3.875072 6.761989 2.719914 2.041712 46 H 4.258266 4.676551 5.547455 2.633290 5.201089 47 H 3.535200 4.399026 6.626777 3.953963 5.977180 48 H 4.653365 3.498728 4.925800 3.347923 5.267916 6 7 8 9 10 6 N 0.000000 7 N 2.264129 0.000000 8 N 4.504988 6.450633 0.000000 9 N 9.225588 11.301182 7.637238 0.000000 10 C 1.321840 1.362954 5.783723 10.002940 0.000000 11 C 2.212977 1.319756 5.677732 11.364173 2.095280 12 C 2.441425 3.609641 3.377205 10.041401 3.481998 13 C 3.353832 4.388855 2.989062 10.029164 4.315438 14 C 4.663162 5.889113 2.482701 10.058721 5.759112 15 C 5.809111 6.911086 3.180852 10.371388 6.818953 16 C 4.749188 6.430648 1.301268 8.897802 6.008452 17 C 6.005747 8.018498 2.308392 7.765840 7.326152 18 C 5.259990 7.369930 1.383035 6.865656 6.563084 19 C 8.293500 10.425036 6.498312 1.155699 9.153794 20 C 5.654821 7.876218 2.467159 5.393809 6.875447 21 C 6.517128 8.776806 3.737760 4.829045 7.700871 22 C 7.252623 9.507754 4.883755 3.505505 8.327641 23 C 7.233243 9.428024 5.100605 2.585384 8.210834 24 C 6.458889 8.588560 4.258257 3.508840 7.432834 25 C 5.626051 7.777497 2.876363 4.832929 6.729228 26 C 4.079825 4.320105 4.453189 11.376271 4.673534 27 C 4.454657 4.381476 5.224929 11.559851 4.781474 28 C 5.524809 4.936893 6.572924 12.877860 5.614026 29 C 6.206376 5.411656 7.243619 13.962054 6.287095 30 C 5.943490 5.356417 6.713469 13.820800 6.204015 31 C 4.945566 4.830066 5.382628 12.593474 5.444951 32 H 2.100345 2.153557 6.416098 9.728389 1.079156 33 H 3.240350 2.146116 6.150542 12.292268 3.153085 34 H 3.275144 4.964507 1.995632 8.172408 4.368847 35 H 5.128113 6.132490 3.322132 10.952724 6.171523 36 H 6.851569 8.896387 3.349248 7.719490 8.160047 37 H 6.842324 9.072598 4.077458 5.629972 8.054583 38 H 8.052930 10.300361 5.840557 3.485237 9.098456 39 H 6.754947 8.758172 4.896337 3.491902 7.607442 40 H 5.263541 7.284586 2.529549 5.645014 6.334795 41 H 4.251522 4.433408 4.981349 10.764980 4.580394 42 H 7.144305 6.124425 8.316288 14.963433 7.100521 43 H 6.727573 6.037152 7.465502 14.724565 6.968132 44 H 3.253718 3.993219 4.063028 10.951097 4.131265 45 H 2.498229 4.196953 2.757613 9.191918 3.742912 46 H 5.720649 6.940091 2.998359 9.643162 6.709676 47 H 6.704733 7.904905 3.480105 10.557435 7.780319 48 H 6.145411 6.902170 4.184494 11.328534 7.009516 11 12 13 14 15 11 C 0.000000 12 C 2.537668 0.000000 13 C 3.345103 1.559628 0.000000 14 C 4.778263 2.556730 1.572508 0.000000 15 C 5.857819 3.935305 2.573553 1.539719 0.000000 16 C 5.446437 2.963774 2.527627 1.507306 2.495161 17 C 7.194529 4.745145 4.816878 3.928472 4.719515 18 C 6.673844 4.364420 4.281058 3.682512 4.377040 19 C 10.403643 8.967980 8.950632 8.934360 9.278611 20 C 7.394365 5.348386 5.295233 4.943661 5.500833 21 C 8.364501 6.370107 6.529112 6.157705 6.801305 22 C 9.251088 7.456842 7.598982 7.355375 7.911655 23 C 9.279891 7.675113 7.649434 7.557503 7.952187 24 C 8.410969 6.848867 6.626775 6.608615 6.876996 25 C 7.429923 5.649997 5.371837 5.246501 5.568439 26 C 3.230455 2.525811 1.528601 2.549290 3.020629 27 C 3.603764 3.585793 2.539692 3.642908 3.701259 28 C 4.250225 4.721853 3.811714 4.789667 4.699751 29 C 4.576334 5.086903 4.359050 5.147219 5.142911 30 C 4.280899 4.402522 3.855417 4.440058 4.675428 31 C 3.614455 3.124104 2.567222 3.138581 3.642531 32 H 3.136303 4.466693 5.251377 6.672121 7.684491 33 H 1.078912 2.875292 3.511074 4.822271 5.832541 34 H 4.327174 2.657340 1.943051 2.532234 3.126142 35 H 4.905460 2.757085 2.171595 1.091039 2.156691 36 H 8.104736 5.692232 5.870778 4.963755 5.722888 37 H 8.587085 6.503283 6.810257 6.324816 7.089085 38 H 10.074494 8.304696 8.552670 8.285121 8.893895 39 H 8.675826 7.320728 6.975109 7.082130 7.207857 40 H 6.898416 5.186298 4.670601 4.623092 4.786706 41 H 3.884926 3.822983 2.733694 3.888517 3.858006 42 H 5.401454 6.131317 5.440661 6.198045 6.108986 43 H 4.943449 5.080281 4.700546 5.109482 5.383741 44 H 2.774111 1.089859 2.191576 2.812622 4.237583 45 H 3.326457 1.088580 2.179159 2.752405 4.194419 46 H 6.035915 4.237584 2.799750 2.173007 1.090400 47 H 6.815448 4.726825 3.523597 2.175060 1.091978 48 H 5.820339 4.254906 2.830424 2.176568 1.091396 16 17 18 19 20 16 C 0.000000 17 C 2.443478 0.000000 18 C 2.236431 1.371115 0.000000 19 C 7.751363 6.624094 5.709979 0.000000 20 C 3.602804 2.539960 1.471972 4.238122 0.000000 21 C 4.732838 3.039366 2.507041 3.721998 1.403545 22 C 5.988620 4.417383 3.779781 2.454776 2.427191 23 C 6.338328 5.219427 4.280313 1.429688 2.808438 24 C 5.548508 4.949159 3.769096 2.455941 2.426674 25 C 4.163762 3.767149 2.490400 3.724292 1.402970 26 C 3.875861 6.253764 5.775870 10.325765 6.785895 27 C 4.896193 7.263361 6.590157 10.574304 7.408633 28 C 6.149321 8.554345 7.941979 11.912415 8.788645 29 C 6.598838 9.007206 8.583308 12.957183 9.580923 30 C 5.885037 8.221524 7.982103 12.765210 9.116067 31 C 4.538949 6.854981 6.624116 11.517569 7.781770 32 H 6.801924 7.929939 7.084039 8.970841 7.189167 33 H 5.707756 7.608916 7.211685 11.302811 8.078204 34 H 2.500950 4.245641 3.230000 7.119261 3.821381 35 H 2.118198 4.266511 4.336813 9.814619 5.707486 36 H 3.500803 1.078096 2.210387 6.617546 2.940109 37 H 4.841944 2.755487 2.732564 4.584616 2.161382 38 H 6.876296 5.081255 4.652449 2.673325 3.408825 39 H 6.186997 5.885627 4.636668 2.675911 3.407951 40 H 3.782657 4.035374 2.689521 4.595714 2.150429 41 H 4.923515 7.176510 6.326447 9.822719 6.958186 42 H 7.663236 10.074690 9.659813 13.974280 10.651007 43 H 6.522930 8.770749 8.673986 13.650805 9.883184 44 H 3.350639 5.059110 4.956798 9.860758 6.084697 45 H 2.557860 3.882165 3.505596 8.105689 4.447571 46 H 2.777006 4.844812 4.219944 8.587493 5.107632 47 H 2.709920 4.549874 4.435959 9.456766 5.613680 48 H 3.445897 5.747904 5.428169 10.251772 6.543825 21 22 23 24 25 21 C 0.000000 22 C 1.386080 0.000000 23 C 2.415078 1.403057 0.000000 24 C 2.787230 2.423775 1.401771 0.000000 25 C 2.413649 2.788814 2.415961 1.387314 0.000000 26 C 8.045470 9.090489 9.063645 7.966364 6.755347 27 C 8.725208 9.636322 9.411124 8.203507 7.118694 28 C 10.107438 11.019605 10.772390 9.544503 8.482521 29 C 10.863596 11.875402 11.754639 10.580571 9.437176 30 C 10.334661 11.446668 11.487899 10.406477 9.174129 31 C 8.976940 10.112396 10.212460 9.180783 7.917281 32 H 7.915627 8.377316 8.167346 7.453839 6.937305 33 H 9.087490 10.056089 10.130110 9.232170 8.171233 34 H 5.137210 6.022712 5.872112 4.759591 3.582027 35 H 6.810975 8.081243 8.414116 7.552570 6.176530 36 H 2.941883 4.263002 5.284800 5.288379 4.289551 37 H 1.083216 2.131898 3.390373 3.870146 3.400636 38 H 2.147188 1.082908 2.155522 3.404136 3.871675 39 H 3.870163 3.404470 2.154499 1.082943 2.147445 40 H 3.393878 3.870685 3.396288 2.142309 1.081877 41 H 8.291514 9.087540 8.730836 7.472769 6.490206 42 H 11.940020 12.940586 12.791514 11.597624 10.475937 43 H 11.055394 12.219857 12.344661 11.309011 10.043607 44 H 7.026334 8.193673 8.537379 7.780471 6.542168 45 H 5.370304 6.475199 6.795448 6.090092 4.901762 46 H 6.472990 7.454301 7.324424 6.153633 4.925755 47 H 6.829552 7.978183 8.116565 7.129843 5.819077 48 H 7.857654 8.955178 8.948000 7.823404 6.543588 26 27 28 29 30 26 C 0.000000 27 C 1.397132 0.000000 28 C 2.407953 1.384980 0.000000 29 C 2.830764 2.431765 1.385524 0.000000 30 C 2.447331 2.789287 2.381303 1.392380 0.000000 31 C 1.394891 2.378131 2.716586 2.393681 1.384087 32 H 5.656871 5.635269 6.440354 7.196784 7.213611 33 H 3.005187 3.455847 3.836388 3.859094 3.447524 34 H 3.210316 3.615375 4.999389 5.890885 5.654003 35 H 2.767469 4.051183 5.007173 5.067852 4.111352 36 H 7.302163 8.334655 9.620414 10.041594 9.210133 37 H 8.336067 9.155684 10.523294 11.165786 10.513228 38 H 10.059199 10.649231 12.033615 12.859887 12.385910 39 H 8.198853 8.253373 9.542623 10.670596 10.636877 40 H 5.953381 6.203433 7.545056 8.547539 8.374723 41 H 2.148797 1.080159 2.143952 3.403266 3.869269 42 H 3.912512 3.404293 2.145004 1.082040 2.166670 43 H 3.411312 3.871076 3.378826 2.165902 1.082415 44 H 2.760794 4.005383 4.942580 5.006243 4.075030 45 H 3.467420 4.482270 5.704627 6.138584 5.443571 46 H 3.355874 3.707141 4.795461 5.500878 5.270784 47 H 4.023863 4.759708 5.677946 6.001277 5.435916 48 H 2.680317 3.216110 3.964790 4.284622 3.892230 31 32 33 34 35 31 C 0.000000 32 H 6.490401 0.000000 33 H 2.987864 4.164972 0.000000 34 H 4.454622 5.013318 4.877751 0.000000 35 H 2.838363 7.154623 4.755680 3.529962 0.000000 36 H 7.846198 8.711290 8.530643 5.281175 5.209228 37 H 9.134204 8.328342 9.255255 5.663335 6.825205 38 H 11.037242 9.099937 10.889997 7.039517 8.948889 39 H 9.486002 7.549447 9.512916 5.042544 8.088972 40 H 7.175124 6.615300 7.589736 2.813097 5.635855 41 H 3.366017 5.296690 4.016042 3.171374 4.535916 42 H 3.387858 7.965044 4.624856 6.940879 6.075577 43 H 2.133465 7.994288 3.992301 6.574352 4.579125 44 H 2.835793 5.160536 2.764808 3.641745 2.568606 45 H 4.122917 4.586181 3.829825 2.538389 3.061075 46 H 4.279964 7.472562 6.159481 2.698813 3.062493 47 H 4.445516 8.643055 6.761885 3.948125 2.511235 48 H 3.093217 7.918237 5.628048 3.777173 2.479632 36 37 38 39 40 36 H 0.000000 37 H 2.330731 0.000000 38 H 4.725897 2.456424 0.000000 39 H 6.299532 4.953025 4.297665 0.000000 40 H 4.758476 4.296282 4.953548 2.471609 0.000000 41 H 8.249550 8.832639 10.121944 7.421104 5.532240 42 H 11.105371 12.247678 13.929777 11.647006 9.566307 43 H 9.709241 11.150471 13.127636 11.591969 9.285516 44 H 5.936699 7.015254 8.986782 8.313046 6.124788 45 H 4.778499 5.458595 7.283563 6.671833 4.609382 46 H 5.859976 6.917827 8.482608 6.368153 4.035644 47 H 5.448928 7.033008 8.915457 7.531667 5.143793 48 H 6.749483 8.146673 9.947334 8.078594 5.698734 41 42 43 44 45 41 H 0.000000 42 H 4.283704 0.000000 43 H 4.951164 2.529181 0.000000 44 H 4.485055 6.004445 4.550078 0.000000 45 H 4.551680 7.194029 6.094882 1.770734 0.000000 46 H 3.555524 6.458121 6.099963 4.774847 4.410100 47 H 4.937088 6.919152 6.010787 4.914038 4.846713 48 H 3.576606 5.184735 4.588326 4.435661 4.751431 46 47 48 46 H 0.000000 47 H 1.774180 0.000000 48 H 1.771078 1.771231 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): 0.2310739 0.0718997 0.0651690 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 3114.9887116157 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. Nuclear repulsion after empirical dispersion term = 3114.9303018271 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-98931.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. SCF Done: E(RB3LYP) = -1795.86099021 A.U. after 2 cycles NFock= 2 Conv=0.48D-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 0.13282513D+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. 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 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 1.14D+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= 1.28D+02 1.71D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D+00 1.56D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D-02 7.06D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 4.40D-05 3.73D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.85D-08 1.75D-05. 81 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D-10 9.73D-07. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-13 6.07D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 6.20D-14 1.15D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D-13 2.24D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.79D-12 1.04D-07. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 6.31D-14 1.35D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.31D-13 1.57D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 9.17D-14 1.26D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 8.70D-14 1.45D-08. 2 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 5.48D-14 1.11D-08. 1 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 972 with 147 vectors. Isotropic polarizability for W= 0.000000 318.18 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 -- -88.92009 -24.71926 -24.70299 -19.13818 -14.40683 Alpha occ. eigenvalues -- -14.35299 -14.34063 -14.32206 -14.30743 -10.28722 Alpha occ. eigenvalues -- -10.28101 -10.27911 -10.27789 -10.25058 -10.24188 Alpha occ. eigenvalues -- -10.23879 -10.23819 -10.23662 -10.22711 -10.22673 Alpha occ. eigenvalues -- -10.22369 -10.21867 -10.21847 -10.21606 -10.21486 Alpha occ. eigenvalues -- -10.21443 -10.21199 -10.21169 -10.20749 -10.20534 Alpha occ. eigenvalues -- -10.18731 -8.00634 -5.96898 -5.96533 -5.96265 Alpha occ. eigenvalues -- -1.25578 -1.24234 -1.08715 -1.05643 -1.00821 Alpha occ. eigenvalues -- -0.92440 -0.91404 -0.90188 -0.89881 -0.85787 Alpha occ. eigenvalues -- -0.84504 -0.83859 -0.82081 -0.79998 -0.78730 Alpha occ. eigenvalues -- -0.77995 -0.75941 -0.75369 -0.69470 -0.68299 Alpha occ. eigenvalues -- -0.66930 -0.65707 -0.64964 -0.63374 -0.62758 Alpha occ. eigenvalues -- -0.61711 -0.60687 -0.58357 -0.58202 -0.56855 Alpha occ. eigenvalues -- -0.55842 -0.55482 -0.54447 -0.53656 -0.51937 Alpha occ. eigenvalues -- -0.51012 -0.50483 -0.50198 -0.49361 -0.48474 Alpha occ. eigenvalues -- -0.48188 -0.48072 -0.47227 -0.46407 -0.46254 Alpha occ. eigenvalues -- -0.45858 -0.45756 -0.45080 -0.44763 -0.44351 Alpha occ. eigenvalues -- -0.43144 -0.43029 -0.42160 -0.42010 -0.40908 Alpha occ. eigenvalues -- -0.40596 -0.40137 -0.39895 -0.39265 -0.38669 Alpha occ. eigenvalues -- -0.38144 -0.37380 -0.37258 -0.36775 -0.36340 Alpha occ. eigenvalues -- -0.34674 -0.33635 -0.32546 -0.31956 -0.30878 Alpha occ. eigenvalues -- -0.30587 -0.29944 -0.29289 -0.28728 -0.28305 Alpha occ. eigenvalues -- -0.27160 -0.26753 -0.25588 Alpha virt. eigenvalues -- -0.08880 -0.06337 -0.05120 -0.04423 -0.03294 Alpha virt. eigenvalues -- -0.03174 -0.02311 -0.01153 -0.01045 -0.00491 Alpha virt. eigenvalues -- -0.00354 0.00106 0.00511 0.01019 0.01106 Alpha virt. eigenvalues -- 0.01717 0.01770 0.01982 0.02214 0.02359 Alpha virt. eigenvalues -- 0.02736 0.03240 0.03669 0.03738 0.04119 Alpha virt. eigenvalues -- 0.04411 0.04812 0.04936 0.05174 0.05460 Alpha virt. eigenvalues -- 0.06134 0.06496 0.06596 0.06956 0.07165 Alpha virt. eigenvalues -- 0.07306 0.07628 0.07917 0.07969 0.08283 Alpha virt. eigenvalues -- 0.08336 0.08697 0.08985 0.09283 0.09446 Alpha virt. eigenvalues -- 0.09624 0.09743 0.09880 0.10195 0.10305 Alpha virt. eigenvalues -- 0.10586 0.10955 0.11229 0.11543 0.11800 Alpha virt. eigenvalues -- 0.11893 0.11957 0.12035 0.12254 0.12389 Alpha virt. eigenvalues -- 0.12621 0.12718 0.12924 0.13068 0.13336 Alpha virt. eigenvalues -- 0.13393 0.13489 0.13719 0.14055 0.14188 Alpha virt. eigenvalues -- 0.14436 0.14606 0.14773 0.15059 0.15268 Alpha virt. eigenvalues -- 0.15380 0.15483 0.15856 0.16023 0.16321 Alpha virt. eigenvalues -- 0.16554 0.16628 0.16943 0.17234 0.17358 Alpha virt. eigenvalues -- 0.17738 0.18008 0.18161 0.18385 0.18427 Alpha virt. eigenvalues -- 0.18925 0.18977 0.19099 0.19669 0.19941 Alpha virt. eigenvalues -- 0.20103 0.20335 0.20433 0.20530 0.20711 Alpha virt. eigenvalues -- 0.21255 0.21398 0.21636 0.21911 0.22104 Alpha virt. eigenvalues -- 0.22514 0.22742 0.22839 0.23066 0.23234 Alpha virt. eigenvalues -- 0.23828 0.24028 0.24347 0.24409 0.24458 Alpha virt. eigenvalues -- 0.24784 0.25129 0.25371 0.25614 0.25685 Alpha virt. eigenvalues -- 0.25732 0.26066 0.26364 0.26616 0.26789 Alpha virt. eigenvalues -- 0.26894 0.27249 0.27278 0.27321 0.27496 Alpha virt. eigenvalues -- 0.27837 0.28011 0.28173 0.28468 0.28635 Alpha virt. eigenvalues -- 0.29001 0.29274 0.29633 0.29738 0.29980 Alpha virt. eigenvalues -- 0.30159 0.30371 0.30520 0.30759 0.30950 Alpha virt. eigenvalues -- 0.31131 0.31416 0.31637 0.31740 0.32159 Alpha virt. eigenvalues -- 0.32333 0.32757 0.33121 0.33472 0.34020 Alpha virt. eigenvalues -- 0.34240 0.34447 0.34615 0.34848 0.35349 Alpha virt. eigenvalues -- 0.35700 0.36138 0.36239 0.36673 0.36743 Alpha virt. eigenvalues -- 0.36870 0.37573 0.37994 0.38120 0.38544 Alpha virt. eigenvalues -- 0.38865 0.39669 0.39941 0.40478 0.40697 Alpha virt. eigenvalues -- 0.40889 0.41287 0.42004 0.42322 0.42336 Alpha virt. eigenvalues -- 0.43160 0.43799 0.43964 0.44218 0.44661 Alpha virt. eigenvalues -- 0.44904 0.45444 0.45691 0.46781 0.47009 Alpha virt. eigenvalues -- 0.48038 0.48685 0.48895 0.49253 0.50462 Alpha virt. eigenvalues -- 0.50735 0.51503 0.51651 0.52311 0.53122 Alpha virt. eigenvalues -- 0.53660 0.53849 0.54124 0.54478 0.55166 Alpha virt. eigenvalues -- 0.56073 0.56528 0.56810 0.57265 0.57356 Alpha virt. eigenvalues -- 0.58066 0.58206 0.58582 0.58818 0.59214 Alpha virt. eigenvalues -- 0.59723 0.60360 0.60555 0.61120 0.61390 Alpha virt. eigenvalues -- 0.61714 0.62532 0.62883 0.62916 0.63570 Alpha virt. eigenvalues -- 0.63927 0.64204 0.64455 0.65390 0.65525 Alpha virt. eigenvalues -- 0.65888 0.65964 0.66173 0.67042 0.67704 Alpha virt. eigenvalues -- 0.68056 0.68237 0.68986 0.69405 0.69790 Alpha virt. eigenvalues -- 0.70192 0.70595 0.71229 0.71637 0.71716 Alpha virt. eigenvalues -- 0.72415 0.72785 0.73678 0.73929 0.74259 Alpha virt. eigenvalues -- 0.74666 0.75407 0.75840 0.75891 0.76467 Alpha virt. eigenvalues -- 0.76684 0.77397 0.77747 0.78175 0.78334 Alpha virt. eigenvalues -- 0.78952 0.79656 0.79973 0.80176 0.81023 Alpha virt. eigenvalues -- 0.81747 0.82588 0.83023 0.83603 0.84036 Alpha virt. eigenvalues -- 0.84364 0.84624 0.85359 0.85662 0.86815 Alpha virt. eigenvalues -- 0.87093 0.87698 0.88390 0.88775 0.89017 Alpha virt. eigenvalues -- 0.89128 0.89690 0.89848 0.90730 0.91055 Alpha virt. eigenvalues -- 0.91496 0.91868 0.92563 0.93397 0.93773 Alpha virt. eigenvalues -- 0.94513 0.94673 0.94913 0.95594 0.95691 Alpha virt. eigenvalues -- 0.96055 0.96406 0.96952 0.97634 0.98339 Alpha virt. eigenvalues -- 0.99056 0.99155 0.99608 0.99767 1.00130 Alpha virt. eigenvalues -- 1.01105 1.01642 1.02094 1.02749 1.03282 Alpha virt. eigenvalues -- 1.03865 1.04352 1.04748 1.04916 1.05528 Alpha virt. eigenvalues -- 1.05950 1.06885 1.06984 1.07266 1.07548 Alpha virt. eigenvalues -- 1.08518 1.08905 1.10477 1.11299 1.12130 Alpha virt. eigenvalues -- 1.12320 1.13048 1.13916 1.14476 1.15334 Alpha virt. eigenvalues -- 1.16927 1.17851 1.18564 1.19789 1.21434 Alpha virt. eigenvalues -- 1.22790 1.24327 1.24544 1.25796 1.27189 Alpha virt. eigenvalues -- 1.27696 1.28003 1.28677 1.28990 1.29560 Alpha virt. eigenvalues -- 1.30909 1.31223 1.31901 1.33096 1.33388 Alpha virt. eigenvalues -- 1.34673 1.36033 1.36178 1.38509 1.39343 Alpha virt. eigenvalues -- 1.40596 1.42310 1.43012 1.43493 1.44032 Alpha virt. eigenvalues -- 1.45179 1.45408 1.46102 1.46341 1.47492 Alpha virt. eigenvalues -- 1.48113 1.48627 1.49843 1.50357 1.50463 Alpha virt. eigenvalues -- 1.50798 1.51394 1.51505 1.52663 1.53516 Alpha virt. eigenvalues -- 1.53962 1.54110 1.54804 1.55169 1.56252 Alpha virt. eigenvalues -- 1.56562 1.56979 1.57544 1.59147 1.59516 Alpha virt. eigenvalues -- 1.59896 1.60425 1.60970 1.61367 1.62038 Alpha virt. eigenvalues -- 1.62191 1.62995 1.64365 1.64661 1.65737 Alpha virt. eigenvalues -- 1.66455 1.66844 1.67725 1.68463 1.68559 Alpha virt. eigenvalues -- 1.68824 1.69582 1.70404 1.70762 1.71514 Alpha virt. eigenvalues -- 1.72214 1.72899 1.73525 1.73747 1.74070 Alpha virt. eigenvalues -- 1.74776 1.75397 1.75651 1.76640 1.77114 Alpha virt. eigenvalues -- 1.77948 1.78356 1.79571 1.80512 1.81635 Alpha virt. eigenvalues -- 1.81915 1.83201 1.84023 1.86230 1.86933 Alpha virt. eigenvalues -- 1.87614 1.88169 1.89822 1.90059 1.90332 Alpha virt. eigenvalues -- 1.90848 1.91472 1.91844 1.92354 1.93711 Alpha virt. eigenvalues -- 1.94229 1.95007 1.95038 1.95671 1.96229 Alpha virt. eigenvalues -- 1.96821 1.97435 1.97883 1.99023 1.99629 Alpha virt. eigenvalues -- 2.00491 2.01921 2.03373 2.04283 2.04983 Alpha virt. eigenvalues -- 2.05193 2.06992 2.07226 2.07907 2.08856 Alpha virt. eigenvalues -- 2.09117 2.09223 2.09542 2.10455 2.11409 Alpha virt. eigenvalues -- 2.11926 2.13115 2.13439 2.13895 2.14913 Alpha virt. eigenvalues -- 2.16983 2.17411 2.19864 2.20456 2.21167 Alpha virt. eigenvalues -- 2.22043 2.24328 2.24887 2.26072 2.26771 Alpha virt. eigenvalues -- 2.27992 2.29652 2.30809 2.31045 2.33008 Alpha virt. eigenvalues -- 2.33715 2.34316 2.35016 2.35981 2.37385 Alpha virt. eigenvalues -- 2.39875 2.40866 2.41038 2.42174 2.43226 Alpha virt. eigenvalues -- 2.44638 2.44789 2.45091 2.46258 2.48251 Alpha virt. eigenvalues -- 2.49661 2.52236 2.53243 2.55230 2.56715 Alpha virt. eigenvalues -- 2.58826 2.60012 2.60443 2.61168 2.61485 Alpha virt. eigenvalues -- 2.61826 2.62628 2.63207 2.63485 2.64242 Alpha virt. eigenvalues -- 2.64564 2.66331 2.66728 2.67147 2.68168 Alpha virt. eigenvalues -- 2.69516 2.69903 2.70080 2.70590 2.71167 Alpha virt. eigenvalues -- 2.73177 2.73301 2.74083 2.74779 2.75159 Alpha virt. eigenvalues -- 2.75521 2.75880 2.76956 2.77502 2.78300 Alpha virt. eigenvalues -- 2.79228 2.79942 2.80395 2.81253 2.81584 Alpha virt. eigenvalues -- 2.82305 2.83249 2.83726 2.84995 2.85394 Alpha virt. eigenvalues -- 2.86527 2.87947 2.88671 2.89810 2.90044 Alpha virt. eigenvalues -- 2.91063 2.92000 2.92581 2.93643 2.94248 Alpha virt. eigenvalues -- 2.94799 2.96575 2.97573 2.97997 2.98829 Alpha virt. eigenvalues -- 2.99527 2.99858 3.00973 3.01874 3.05093 Alpha virt. eigenvalues -- 3.06386 3.06793 3.07529 3.08024 3.09168 Alpha virt. eigenvalues -- 3.10353 3.12592 3.13506 3.14380 3.16972 Alpha virt. eigenvalues -- 3.17700 3.18274 3.19255 3.20025 3.21040 Alpha virt. eigenvalues -- 3.22365 3.24230 3.24985 3.26314 3.28974 Alpha virt. eigenvalues -- 3.33932 3.35804 3.36834 3.40404 3.41533 Alpha virt. eigenvalues -- 3.42781 3.46553 3.48837 3.51057 3.53740 Alpha virt. eigenvalues -- 3.54344 3.54877 3.56560 3.58986 3.60428 Alpha virt. eigenvalues -- 3.65306 3.67963 3.68563 3.70259 3.74327 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 24.07134 24.07527 24.08427 24.15117 24.16274 Alpha virt. eigenvalues -- 24.45868 35.49326 35.54948 35.63190 35.69548 Alpha virt. eigenvalues -- 35.89020 50.02121 66.80255 66.82560 189.20782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.136114 0.000579 0.000008 -0.027699 -0.028543 0.013825 2 F 0.000579 9.002915 0.000150 -0.000451 -0.002324 0.000491 3 F 0.000008 0.000150 9.110348 0.000651 0.000896 0.000114 4 O -0.027699 -0.000451 0.000651 7.850954 0.005658 0.026573 5 N -0.028543 -0.002324 0.000896 0.005658 7.482185 0.098380 6 N 0.013825 0.000491 0.000114 0.026573 0.098380 6.962930 7 N -0.001308 -0.000536 0.000575 -0.005772 0.089737 -0.060773 8 N -0.109463 -0.000436 -0.000022 0.073502 0.002190 -0.010155 9 N 0.000057 0.000000 -0.000000 -0.000000 -0.000000 0.000001 10 C 0.003953 -0.002070 0.000843 -0.000675 -0.103324 0.187458 11 C 0.015323 0.011225 -0.009254 0.017216 -0.249577 0.025954 12 C 0.053477 -0.128201 -0.003178 -0.028629 -0.685997 -0.733091 13 C 0.206908 -0.041123 -0.019814 0.175837 -0.129506 0.117739 14 C -0.185137 -0.050641 0.002915 0.268187 -0.016998 -0.063943 15 C -0.157090 0.002366 -0.002942 -0.053232 -0.022627 -0.021544 16 C -2.196741 -0.029876 0.000500 -0.101172 -0.067923 -0.030208 17 C -4.039829 -0.001279 -0.000003 -0.006286 0.043989 -0.027192 18 C 3.685334 0.001330 0.000039 0.042605 0.039321 0.084566 19 C -0.023605 -0.000000 -0.000000 -0.000161 0.000126 -0.000292 20 C 0.245395 -0.000123 -0.000003 0.001315 0.009309 -0.001550 21 C -0.333274 -0.000046 0.000000 -0.004740 0.003457 0.002079 22 C -0.145065 -0.000003 -0.000000 0.000002 0.001091 -0.000242 23 C -0.027926 -0.000001 0.000000 -0.004315 -0.001532 -0.000789 24 C -0.042194 0.000010 0.000002 0.010479 0.001352 -0.003494 25 C 0.550641 0.000126 -0.000002 -0.008059 -0.028125 0.009146 26 C -0.017446 -0.198290 -0.090977 -0.696524 -0.013173 0.238344 27 C 0.040064 0.073863 -0.206545 0.186737 0.371484 0.124095 28 C -0.003232 -0.010601 0.633672 0.152646 0.087151 -0.035787 29 C 0.004654 0.059257 -0.259269 0.030992 0.068150 0.052749 30 C -0.033382 -0.072732 0.047771 -0.016036 -0.074402 -0.104985 31 C 0.076512 0.554003 -0.002965 -0.081709 0.097317 0.156085 32 H 0.000248 -0.000035 -0.000016 0.000214 0.004097 -0.079918 33 H 0.003903 -0.005103 -0.001420 0.003423 -0.127238 0.006478 34 H 0.035920 -0.000793 0.000929 0.114009 -0.024923 0.066782 35 H -0.068429 -0.011543 0.000149 0.037349 0.004866 -0.003640 36 H -0.183412 -0.000002 -0.000000 -0.000339 -0.000260 -0.000082 37 H 0.042980 -0.000002 0.000000 -0.000183 -0.000222 0.000246 38 H -0.001631 0.000000 -0.000000 0.000045 0.000034 0.000009 39 H -0.000130 -0.000000 -0.000000 0.000096 0.000161 0.000202 40 H 0.001693 0.000046 0.000002 0.003674 -0.001083 -0.004462 41 H -0.000744 0.000779 -0.027679 0.008837 0.004214 -0.015670 42 H -0.000036 0.001231 -0.024386 -0.000014 0.000367 0.000385 43 H 0.000362 -0.016349 0.001752 -0.000379 -0.002290 -0.000874 44 H -0.016101 -0.018850 -0.000018 0.004379 -0.080608 -0.002582 45 H 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-0.003565 -0.002673 -0.000223 46 H 0.000227 -0.000050 0.000572 -0.010518 -0.009032 -0.000029 47 H -0.000257 0.000024 -0.000137 0.004393 0.002036 0.000181 48 H -0.000050 0.000004 -0.000014 0.000887 0.003683 -0.000501 43 44 45 46 47 48 1 S 0.000362 -0.016101 -0.126728 0.014358 -0.022813 -0.017137 2 F -0.016349 -0.018850 -0.001842 -0.001730 0.001820 -0.002268 3 F 0.001752 -0.000018 -0.000142 0.000019 -0.000124 -0.000341 4 O -0.000379 0.004379 0.006586 0.004350 -0.001274 0.000947 5 N -0.002290 -0.080608 0.060304 -0.003627 0.000033 0.003020 6 N -0.000874 -0.002582 -0.022802 0.002315 -0.000679 -0.001403 7 N 0.000068 0.002635 0.011165 -0.000039 0.000101 0.000347 8 N -0.000205 -0.007346 0.019463 0.019768 -0.010298 0.014925 9 N -0.000000 -0.000000 -0.000006 0.000004 -0.000000 0.000000 10 C -0.000121 -0.027023 -0.006794 -0.000512 0.000248 0.000402 11 C 0.002260 -0.039050 0.034136 0.002812 -0.002127 -0.006941 12 C -0.004218 0.431839 0.502947 0.009863 -0.012629 -0.037953 13 C 0.013529 -0.058377 -0.253972 -0.094565 0.000752 -0.090717 14 C -0.006327 -0.208624 0.220606 0.058938 -0.074888 -0.113348 15 C 0.003310 0.025480 -0.035330 0.382768 0.490493 0.466355 16 C -0.012239 0.102175 0.003476 -0.043228 0.055323 -0.007768 17 C -0.000011 0.037753 0.128514 -0.030609 0.039721 0.010008 18 C -0.000861 -0.116770 -0.083138 0.055788 -0.105593 0.023819 19 C 0.000000 0.000110 0.001987 -0.000530 0.000133 -0.000031 20 C -0.000045 -0.010407 0.022621 0.012362 -0.003659 0.001259 21 C -0.000025 -0.004966 0.012177 0.005988 -0.003531 0.001523 22 C -0.000001 -0.001556 0.005804 0.001392 0.000378 -0.000012 23 C 0.000001 0.000670 0.000288 0.001570 -0.000378 -0.000335 24 C 0.000024 0.001345 0.001088 -0.011369 0.002324 -0.000821 25 C 0.000093 0.004214 -0.050748 0.007577 -0.002795 -0.004522 26 C 0.006355 0.002992 -0.137875 -0.064544 0.046475 0.032447 27 C 0.087610 0.012917 -0.030430 0.023325 -0.002459 0.012142 28 C 0.097087 -0.012248 0.027159 -0.000996 0.005462 -0.031361 29 C -0.209440 0.036631 -0.020288 0.004182 -0.001175 0.007224 30 C 0.780265 -0.049563 0.023024 -0.009074 -0.004088 0.048874 31 C -0.463191 0.300544 -0.181389 -0.017426 -0.019692 0.059180 32 H 0.000002 -0.000277 -0.000514 -0.000083 0.000015 0.000033 33 H 0.000191 -0.025891 0.002869 0.000743 -0.000573 -0.001969 34 H -0.001009 0.008448 -0.013028 0.029651 -0.012263 -0.009666 35 H -0.001428 -0.032476 0.032013 0.020452 -0.041343 -0.006661 36 H 0.000000 0.000789 0.002242 -0.000036 0.000053 0.000478 37 H -0.000000 -0.000017 -0.002786 0.000227 -0.000257 -0.000050 38 H 0.000000 -0.000024 0.000236 -0.000050 0.000024 0.000004 39 H -0.000000 -0.000030 0.000027 0.000572 -0.000137 -0.000014 40 H 0.000015 0.000044 -0.003565 -0.010518 0.004393 0.000887 41 H 0.003971 0.002771 -0.002673 -0.009032 0.002036 0.003683 42 H -0.022401 -0.000055 -0.000223 -0.000029 0.000181 -0.000501 43 H 0.524643 -0.001738 0.000603 -0.000067 0.000210 -0.000734 44 H -0.001738 0.619197 -0.081107 -0.003605 0.003728 0.000622 45 H 0.000603 -0.081107 0.638118 0.002958 -0.003759 -0.000025 46 H -0.000067 -0.003605 0.002958 0.494496 -0.034764 -0.029008 47 H 0.000210 0.003728 -0.003759 -0.034764 0.573459 -0.027177 48 H -0.000734 0.000622 -0.000025 -0.029008 -0.027177 0.552194 Mulliken charges: 1 1 S -0.323212 2 F -0.112940 3 F -0.152235 4 O 0.010391 5 N 0.185412 6 N 0.049215 7 N -0.094875 8 N 0.430714 9 N -0.153887 10 C -0.039345 11 C -0.208055 12 C -1.205034 13 C 0.345411 14 C -0.025270 15 C -0.782123 16 C 0.324786 17 C -0.097836 18 C -0.558330 19 C -1.804501 20 C 0.872848 21 C -0.363427 22 C -0.638728 23 C 2.180371 24 C -0.734837 25 C 0.067519 26 C 0.968305 27 C -0.081385 28 C -0.566117 29 C 0.153612 30 C -0.243618 31 C -0.976754 32 H 0.174814 33 H 0.199332 34 H 0.326853 35 H 0.247116 36 H 0.288097 37 H 0.111158 38 H 0.202902 39 H 0.221479 40 H 0.107796 41 H 0.233397 42 H 0.220133 43 H 0.221604 44 H 0.200027 45 H 0.298751 46 H 0.208964 47 H 0.161112 48 H 0.150389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.323212 2 F -0.112940 3 F -0.152235 4 O 0.337244 5 N 0.185412 6 N 0.049215 7 N -0.094875 8 N 0.430714 9 N -0.153887 10 C 0.135469 11 C -0.008723 12 C -0.706256 13 C 0.345411 14 C 0.221847 15 C -0.261657 16 C 0.324786 17 C 0.190260 18 C -0.558330 19 C -1.804501 20 C 0.872848 21 C -0.252269 22 C -0.435826 23 C 2.180371 24 C -0.513358 25 C 0.175315 26 C 0.968305 27 C 0.152012 28 C -0.566117 29 C 0.373745 30 C -0.022014 31 C -0.976754 APT charges: 1 1 S -0.126276 2 F -0.517497 3 F -0.572586 4 O -0.675906 5 N -0.294671 6 N -0.246996 7 N -0.487677 8 N -0.571513 9 N -0.418862 10 C 0.232654 11 C 0.306629 12 C 0.245553 13 C 0.474160 14 C -0.002637 15 C -0.010687 16 C 0.371797 17 C -0.072810 18 C 0.183899 19 C 0.278582 20 C 0.202662 21 C -0.137931 22 C 0.022016 23 C -0.027223 24 C 0.044487 25 C -0.142988 26 C -0.022912 27 C -0.130059 28 C 0.596457 29 C -0.082308 30 C -0.036095 31 C 0.407300 32 H 0.066331 33 H 0.079904 34 H 0.405488 35 H 0.020969 36 H 0.092506 37 H 0.049777 38 H 0.055539 39 H 0.058377 40 H 0.075243 41 H 0.125470 42 H 0.076427 43 H 0.070606 44 H 0.017210 45 H 0.005399 46 H 0.028590 47 H -0.006320 48 H -0.010077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.126276 2 F -0.517497 3 F -0.572586 4 O -0.270418 5 N -0.294671 6 N -0.246996 7 N -0.487677 8 N -0.571513 9 N -0.418862 10 C 0.298986 11 C 0.386533 12 C 0.268162 13 C 0.474160 14 C 0.018332 15 C 0.001505 16 C 0.371797 17 C 0.019695 18 C 0.183899 19 C 0.278582 20 C 0.202662 21 C -0.088154 22 C 0.077555 23 C -0.027223 24 C 0.102864 25 C -0.067745 26 C -0.022912 27 C -0.004589 28 C 0.596457 29 C -0.005882 30 C 0.034512 31 C 0.407300 Electronic spatial extent (au): = 100062.4865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4978 Y= 0.2792 Z= -2.4869 Tot= 8.8587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2589 YY= -203.8368 ZZ= -226.8247 XY= -69.0789 XZ= -64.5506 YZ= -5.2075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0479 YY= 7.4700 ZZ= -15.5179 XY= -69.0789 XZ= -64.5506 YZ= -5.2075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.4659 YYY= -5234.1985 ZZZ= -3812.9613 XYY= -740.3831 XXY= -1702.3759 XXZ= -1200.7158 XZZ= -772.1891 YZZ= -1567.9360 YYZ= -1209.7036 XYZ= -385.3104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4147.3128 YYYY= -95723.6978 ZZZZ= -57734.1591 XXXY= -2013.3287 XXXZ= -2564.9913 YYYX= -9000.1037 YYYZ= -27321.6012 ZZZX= -10091.4610 ZZZY= -23933.3691 XXYY= -16359.3005 XXZZ= -10658.8495 YYZZ= -22068.8135 XXYZ= -8425.1105 YYXZ= -3518.8616 ZZXY= -4049.1993 N-N= 3.114930301827D+03 E-N=-1.043810816625D+04 KE= 1.789791192049D+03 Exact polarizability: 322.777 -37.903 250.284 38.840 -79.319 381.486 Approx polarizability: 566.055 -94.393 373.551 34.890 -87.542 542.213 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 --- -1.0832 -0.0009 -0.0007 -0.0003 1.3809 3.8539 Low frequencies --- 13.1986 22.9068 24.9608 Diagonal vibrational polarizability: 61.5604699 63.8209093 55.4180871 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 -- 13.1533 22.9049 24.9602 Red. masses -- 7.9990 4.8067 6.4738 Frc consts -- 0.0008 0.0015 0.0024 IR Inten -- 0.1921 0.0814 0.1656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.12 -0.06 0.01 0.05 0.00 0.03 -0.05 -0.04 2 9 0.01 0.08 0.05 -0.03 -0.04 -0.04 0.01 0.01 0.11 3 9 -0.05 0.03 -0.03 0.03 0.05 0.02 -0.06 0.15 -0.06 4 8 -0.04 -0.06 -0.04 -0.02 -0.00 -0.01 0.04 -0.06 -0.07 5 7 0.07 -0.10 0.05 -0.03 -0.04 0.05 0.04 -0.04 -0.03 6 7 0.05 -0.18 0.05 -0.09 -0.05 0.11 0.14 -0.08 -0.15 7 7 0.16 -0.18 0.09 0.04 -0.09 0.12 -0.06 0.05 -0.10 8 7 -0.03 0.01 -0.02 -0.02 -0.04 -0.04 0.03 -0.05 -0.01 9 7 0.09 0.26 0.02 0.04 0.06 -0.04 -0.10 0.03 0.16 10 6 0.11 -0.22 0.08 -0.05 -0.07 0.16 0.07 -0.02 -0.18 11 6 0.13 -0.11 0.07 0.05 -0.07 0.05 -0.08 0.03 -0.01 12 6 0.03 -0.04 0.02 -0.05 -0.02 -0.01 0.07 -0.08 0.03 13 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 0.04 -0.05 -0.02 14 6 -0.04 0.02 -0.02 -0.02 -0.03 -0.03 0.04 -0.06 -0.02 15 6 -0.09 0.04 -0.05 0.01 -0.03 -0.03 0.05 -0.05 -0.03 16 6 -0.04 -0.02 -0.03 -0.02 -0.02 -0.03 0.04 -0.06 -0.02 17 6 -0.06 -0.11 -0.06 0.02 0.07 0.01 0.02 -0.04 -0.03 18 6 -0.04 -0.04 -0.04 0.00 0.02 -0.02 0.02 -0.03 -0.01 19 6 0.06 0.20 0.01 0.03 0.05 -0.04 -0.08 0.02 0.13 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.00 -0.02 0.02 21 6 -0.06 -0.05 -0.03 0.11 0.20 -0.01 0.02 0.12 0.02 22 6 -0.04 0.01 -0.02 0.12 0.21 -0.01 -0.00 0.13 0.06 23 6 0.03 0.13 -0.00 0.02 0.03 -0.03 -0.05 0.00 0.09 24 6 0.07 0.19 0.01 -0.08 -0.15 -0.05 -0.07 -0.13 0.08 25 6 0.04 0.13 -0.01 -0.09 -0.16 -0.05 -0.04 -0.14 0.05 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 27 6 -0.04 0.01 -0.02 0.00 0.01 -0.00 -0.02 0.05 -0.04 28 6 -0.04 0.04 -0.01 0.02 0.03 0.01 -0.05 0.11 -0.02 29 6 -0.02 0.09 0.02 0.01 0.02 -0.00 -0.06 0.14 0.04 30 6 -0.00 0.10 0.04 -0.00 -0.01 -0.02 -0.04 0.10 0.08 31 6 -0.00 0.06 0.03 -0.01 -0.02 -0.02 -0.01 0.04 0.06 32 1 0.11 -0.29 0.08 -0.08 -0.08 0.21 0.13 -0.03 -0.27 33 1 0.16 -0.05 0.07 0.11 -0.07 0.01 -0.17 0.07 0.08 34 1 -0.03 -0.05 -0.04 -0.02 -0.02 -0.02 0.08 -0.06 -0.06 35 1 -0.03 0.05 0.01 -0.02 -0.04 -0.04 0.04 -0.06 -0.02 36 1 -0.07 -0.15 -0.07 0.04 0.10 0.02 0.01 -0.03 -0.03 37 1 -0.12 -0.14 -0.05 0.19 0.35 0.00 0.06 0.22 -0.00 38 1 -0.07 -0.03 -0.03 0.20 0.36 0.00 0.02 0.23 0.06 39 1 0.12 0.28 0.02 -0.15 -0.29 -0.07 -0.10 -0.22 0.11 40 1 0.07 0.17 0.00 -0.17 -0.30 -0.07 -0.06 -0.24 0.04 41 1 -0.05 -0.03 -0.05 0.01 0.02 0.01 -0.00 0.03 -0.09 42 1 -0.02 0.11 0.03 0.03 0.03 0.00 -0.08 0.19 0.05 43 1 0.01 0.13 0.07 -0.01 -0.02 -0.03 -0.05 0.12 0.13 44 1 0.06 0.01 0.03 -0.03 -0.01 -0.05 0.03 -0.09 0.10 45 1 0.00 -0.06 0.01 -0.09 -0.02 -0.02 0.15 -0.11 0.02 46 1 -0.10 0.01 -0.08 0.01 -0.03 -0.02 0.05 -0.05 -0.02 47 1 -0.10 0.06 -0.06 0.01 -0.04 -0.04 0.05 -0.05 -0.05 48 1 -0.09 0.07 -0.05 0.02 -0.03 -0.03 0.07 -0.04 -0.03 4 5 6 A A A Frequencies -- 32.9055 34.3630 44.9379 Red. masses -- 8.1985 8.4081 6.9025 Frc consts -- 0.0052 0.0058 0.0082 IR Inten -- 1.0830 0.9142 0.1124 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.02 0.06 0.05 0.09 0.04 0.06 0.23 0.01 2 9 0.00 -0.05 -0.04 -0.15 -0.20 -0.08 0.06 0.02 0.07 3 9 0.20 0.10 0.20 0.08 0.30 0.04 -0.04 -0.03 -0.06 4 8 -0.08 -0.10 0.05 -0.01 0.01 -0.05 0.02 -0.09 -0.04 5 7 -0.02 -0.03 -0.05 -0.01 -0.04 -0.04 -0.03 -0.08 0.04 6 7 0.08 -0.06 -0.16 -0.05 -0.06 -0.00 0.02 -0.10 -0.01 7 7 -0.08 0.01 -0.16 0.10 -0.17 -0.05 -0.14 0.08 0.12 8 7 -0.09 -0.02 0.02 0.03 0.01 0.02 -0.04 -0.14 -0.06 9 7 0.14 0.10 -0.13 -0.08 -0.12 0.04 0.05 0.10 -0.03 10 6 0.03 -0.04 -0.22 0.02 -0.14 -0.01 -0.05 -0.00 0.04 11 6 -0.11 0.02 -0.05 0.09 -0.11 -0.08 -0.13 0.03 0.12 12 6 -0.01 -0.04 0.02 -0.04 0.00 -0.07 0.01 -0.13 0.03 13 6 -0.05 -0.05 0.04 -0.03 -0.02 -0.04 0.02 -0.09 -0.02 14 6 -0.09 0.01 0.04 0.00 -0.05 -0.00 0.03 -0.11 -0.06 15 6 -0.15 0.02 0.03 0.03 -0.08 0.04 0.09 -0.13 -0.03 16 6 -0.09 0.00 0.04 0.03 0.00 0.01 -0.01 -0.06 -0.05 17 6 -0.06 -0.00 0.05 0.06 0.12 0.05 0.03 0.22 0.03 18 6 -0.07 -0.02 0.02 0.04 0.07 0.04 -0.02 0.01 -0.02 19 6 0.09 0.06 -0.10 -0.05 -0.07 0.04 0.02 0.06 -0.03 20 6 -0.05 -0.03 -0.00 0.03 0.06 0.04 -0.03 -0.02 -0.02 21 6 0.00 -0.01 0.00 -0.03 -0.06 0.03 -0.07 -0.10 -0.03 22 6 0.05 0.01 -0.03 -0.06 -0.10 0.03 -0.06 -0.09 -0.03 23 6 0.03 0.02 -0.06 -0.01 -0.02 0.04 -0.00 0.02 -0.02 24 6 -0.02 -0.00 -0.07 0.06 0.11 0.06 0.02 0.09 -0.02 25 6 -0.07 -0.03 -0.04 0.08 0.14 0.06 0.01 0.07 -0.01 26 6 0.00 -0.05 0.04 -0.05 -0.02 -0.05 0.02 -0.04 -0.00 27 6 0.06 -0.01 0.10 0.01 0.11 -0.02 -0.00 -0.05 -0.03 28 6 0.14 0.05 0.13 0.02 0.16 0.00 -0.01 -0.02 -0.02 29 6 0.18 0.07 0.10 -0.04 0.09 -0.01 0.00 0.03 0.02 30 6 0.12 0.02 0.03 -0.10 -0.05 -0.04 0.03 0.05 0.05 31 6 0.04 -0.03 0.01 -0.10 -0.09 -0.06 0.04 0.01 0.04 32 1 0.08 -0.06 -0.31 0.00 -0.17 0.02 -0.04 0.01 0.01 33 1 -0.19 0.05 0.02 0.14 -0.11 -0.12 -0.18 0.07 0.18 34 1 -0.11 -0.09 0.05 0.02 0.03 -0.03 0.02 -0.13 -0.06 35 1 -0.06 0.05 0.05 -0.02 -0.09 -0.02 0.03 -0.13 -0.11 36 1 -0.05 0.01 0.06 0.07 0.18 0.07 0.05 0.38 0.07 37 1 0.02 -0.02 0.03 -0.07 -0.14 0.03 -0.11 -0.19 -0.02 38 1 0.09 0.02 -0.02 -0.11 -0.20 0.02 -0.09 -0.15 -0.03 39 1 -0.04 0.00 -0.11 0.09 0.17 0.07 0.06 0.16 -0.02 40 1 -0.11 -0.04 -0.05 0.13 0.23 0.07 0.03 0.12 -0.01 41 1 0.04 -0.01 0.13 0.05 0.17 -0.00 -0.01 -0.09 -0.07 42 1 0.25 0.11 0.12 -0.03 0.13 0.01 -0.00 0.06 0.03 43 1 0.15 0.04 0.01 -0.14 -0.11 -0.05 0.04 0.09 0.08 44 1 -0.02 -0.04 0.04 -0.01 0.02 -0.12 -0.02 -0.15 0.09 45 1 0.03 -0.02 0.03 -0.08 0.03 -0.06 0.04 -0.19 0.02 46 1 -0.18 -0.02 0.01 0.04 -0.06 0.06 0.07 -0.13 0.04 47 1 -0.18 0.05 0.03 0.04 -0.09 0.05 0.07 -0.12 -0.08 48 1 -0.15 0.03 0.03 0.03 -0.11 0.03 0.16 -0.15 -0.04 7 8 9 A A A Frequencies -- 61.8160 67.5682 79.1491 Red. masses -- 7.9343 5.0899 5.5914 Frc consts -- 0.0179 0.0137 0.0206 IR Inten -- 2.0830 0.1027 0.2399 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 0.03 0.01 0.03 -0.01 -0.06 -0.03 -0.09 2 9 -0.01 -0.02 0.03 -0.06 -0.07 -0.05 0.02 -0.03 0.10 3 9 -0.02 0.06 -0.02 0.01 0.02 0.01 -0.04 0.02 -0.01 4 8 0.03 0.03 0.01 0.03 0.09 0.03 0.08 0.05 0.07 5 7 0.05 0.04 -0.04 0.01 0.05 0.05 -0.00 0.02 0.03 6 7 -0.04 0.21 0.09 0.10 -0.16 -0.09 0.01 0.05 0.02 7 7 0.10 -0.06 -0.14 0.02 0.06 0.10 0.04 -0.08 -0.10 8 7 -0.02 -0.10 -0.01 0.01 0.01 0.01 -0.03 0.05 0.05 9 7 0.13 0.30 0.09 0.05 0.11 0.01 0.08 -0.04 -0.22 10 6 -0.00 0.14 0.02 0.11 -0.14 -0.06 0.03 -0.01 -0.05 11 6 0.13 -0.12 -0.17 -0.03 0.17 0.16 0.02 -0.06 -0.05 12 6 0.04 0.04 -0.01 -0.00 0.08 0.02 0.01 -0.00 0.05 13 6 0.03 0.02 0.01 0.02 0.08 0.02 0.05 0.00 0.05 14 6 0.03 0.03 0.02 0.03 0.05 0.01 0.09 -0.07 -0.01 15 6 0.02 0.03 0.02 0.06 0.06 0.01 0.28 -0.13 0.06 16 6 0.02 0.01 0.02 0.02 0.04 0.01 -0.01 -0.00 -0.01 17 6 -0.02 -0.03 -0.01 -0.02 -0.02 -0.02 -0.10 0.03 -0.02 18 6 -0.05 -0.13 -0.02 -0.02 -0.03 -0.01 -0.08 0.06 0.04 19 6 0.04 0.11 0.05 0.01 0.04 -0.00 0.01 0.00 -0.12 20 6 -0.08 -0.20 -0.02 -0.04 -0.06 -0.01 -0.08 0.06 0.04 21 6 -0.10 -0.19 -0.03 -0.03 -0.05 -0.01 -0.04 0.05 0.04 22 6 -0.07 -0.13 -0.01 -0.03 -0.04 -0.01 -0.01 0.03 0.00 23 6 -0.04 -0.08 0.01 -0.02 -0.03 -0.01 -0.03 0.03 -0.04 24 6 -0.06 -0.14 0.01 -0.04 -0.06 -0.01 -0.08 0.05 -0.05 25 6 -0.08 -0.20 -0.01 -0.04 -0.07 -0.01 -0.10 0.06 -0.01 26 6 0.00 0.01 0.01 0.02 0.06 0.02 0.04 0.01 0.05 27 6 0.00 0.03 -0.01 0.04 0.09 0.03 0.02 0.02 0.03 28 6 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.02 0.00 0.02 29 6 -0.04 0.01 0.00 -0.08 -0.15 -0.07 -0.06 -0.03 0.04 30 6 -0.04 -0.01 0.01 -0.10 -0.17 -0.08 -0.04 -0.04 0.06 31 6 -0.02 -0.01 0.02 -0.04 -0.05 -0.03 0.00 -0.02 0.07 32 1 -0.05 0.24 0.10 0.17 -0.28 -0.15 0.05 -0.01 -0.08 33 1 0.20 -0.26 -0.29 -0.11 0.34 0.28 0.02 -0.10 -0.06 34 1 0.01 -0.02 -0.01 0.04 0.11 0.04 0.09 0.07 0.08 35 1 0.03 0.03 0.03 0.02 0.04 0.01 0.07 -0.14 -0.13 36 1 -0.03 -0.01 -0.01 -0.03 -0.04 -0.03 -0.14 0.03 -0.05 37 1 -0.11 -0.21 -0.04 -0.03 -0.05 -0.01 -0.03 0.04 0.07 38 1 -0.07 -0.10 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 39 1 -0.04 -0.12 0.02 -0.04 -0.06 -0.01 -0.10 0.05 -0.09 40 1 -0.08 -0.23 -0.01 -0.05 -0.08 -0.02 -0.14 0.07 -0.01 41 1 0.02 0.04 -0.01 0.08 0.17 0.07 0.05 0.04 0.02 42 1 -0.06 0.02 0.00 -0.13 -0.24 -0.10 -0.09 -0.04 0.03 43 1 -0.06 -0.02 0.02 -0.15 -0.27 -0.12 -0.06 -0.06 0.08 44 1 0.03 0.03 0.01 0.02 0.10 -0.03 -0.01 -0.02 0.07 45 1 0.08 0.05 0.00 -0.07 0.09 0.01 0.04 -0.00 0.06 46 1 0.01 0.03 0.01 0.08 0.08 0.01 0.29 -0.06 0.22 47 1 0.01 0.03 0.03 0.08 0.03 0.01 0.29 -0.16 -0.01 48 1 0.01 0.03 0.02 0.05 0.06 0.01 0.39 -0.19 0.05 10 11 12 A A A Frequencies -- 83.5960 106.7085 141.6527 Red. masses -- 6.7548 5.8337 5.7159 Frc consts -- 0.0278 0.0391 0.0676 IR Inten -- 0.0946 0.1074 2.6357 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 -0.01 -0.02 -0.04 0.02 0.06 -0.01 -0.06 2 9 -0.01 -0.14 0.03 -0.01 -0.00 -0.10 0.04 0.07 -0.00 3 9 0.01 0.12 -0.05 -0.01 -0.02 -0.09 0.02 0.03 -0.02 4 8 0.01 -0.18 -0.08 0.01 0.03 -0.06 0.01 0.00 -0.03 5 7 0.18 -0.08 -0.04 -0.00 0.00 -0.08 -0.06 0.01 0.05 6 7 0.14 0.06 0.04 -0.04 -0.07 -0.06 -0.04 0.01 0.03 7 7 -0.00 0.20 0.14 0.01 0.07 0.10 -0.04 -0.06 -0.04 8 7 -0.02 0.06 0.04 0.03 0.11 0.11 0.05 -0.06 0.01 9 7 0.03 -0.03 -0.10 0.16 0.06 -0.07 0.24 -0.07 -0.22 10 6 0.03 0.22 0.13 -0.03 -0.03 0.05 -0.03 -0.03 -0.02 11 6 0.09 0.02 0.03 0.02 0.09 0.02 -0.05 -0.04 0.00 12 6 0.18 -0.09 -0.01 -0.03 0.04 -0.13 -0.03 -0.03 0.03 13 6 0.06 -0.08 -0.02 -0.01 -0.01 -0.07 0.01 0.01 -0.01 14 6 -0.01 0.03 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.16 0.03 0.02 0.04 -0.11 0.16 -0.13 0.14 -0.18 16 6 -0.02 0.04 0.02 0.03 0.06 0.08 0.06 -0.08 -0.03 17 6 -0.06 -0.01 -0.00 -0.04 -0.03 0.04 0.02 0.06 -0.01 18 6 -0.05 0.03 0.03 -0.01 0.05 0.09 0.02 0.01 0.03 19 6 -0.00 0.00 -0.05 0.04 -0.02 0.01 0.02 -0.02 0.05 20 6 -0.04 0.04 0.02 -0.04 -0.01 0.09 -0.03 0.02 0.10 21 6 -0.02 0.04 0.03 -0.03 -0.04 0.09 -0.06 0.02 0.10 22 6 -0.01 0.03 0.01 -0.03 -0.08 0.07 -0.08 0.00 0.13 23 6 -0.02 0.03 -0.01 -0.04 -0.08 0.05 -0.07 -0.01 0.16 24 6 -0.04 0.03 -0.02 -0.07 -0.08 0.04 -0.06 -0.01 0.16 25 6 -0.05 0.04 0.00 -0.07 -0.05 0.07 -0.02 -0.01 0.13 26 6 0.03 -0.06 -0.02 -0.03 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.04 0.01 -0.04 -0.04 -0.07 -0.11 0.03 0.04 -0.01 28 6 -0.01 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.07 -0.05 -0.03 0.09 0.16 -0.02 -0.02 -0.05 -0.05 30 6 -0.08 -0.12 -0.01 0.09 0.15 -0.03 -0.01 -0.03 -0.04 31 6 -0.02 -0.11 0.00 0.01 0.03 -0.08 0.02 0.02 -0.02 32 1 -0.02 0.35 0.21 -0.04 -0.08 0.09 -0.02 -0.04 -0.05 33 1 0.10 -0.05 -0.00 0.05 0.16 0.03 -0.06 -0.05 0.01 34 1 0.02 -0.14 -0.06 0.07 0.12 -0.01 0.03 -0.01 -0.03 35 1 0.04 0.10 0.05 -0.01 -0.07 -0.01 0.02 0.08 0.10 36 1 -0.08 -0.04 -0.01 -0.07 -0.09 0.01 0.01 0.12 -0.01 37 1 -0.02 0.04 0.04 -0.02 -0.03 0.11 -0.06 0.02 0.08 38 1 0.01 0.02 0.01 -0.01 -0.08 0.08 -0.11 0.01 0.13 39 1 -0.05 0.03 -0.03 -0.09 -0.10 0.03 -0.05 -0.03 0.18 40 1 -0.07 0.04 -0.00 -0.09 -0.04 0.07 0.01 -0.02 0.14 41 1 0.08 0.05 -0.05 -0.08 -0.13 -0.13 0.04 0.06 -0.00 42 1 -0.12 -0.05 -0.03 0.14 0.25 0.01 -0.04 -0.09 -0.07 43 1 -0.13 -0.17 0.01 0.13 0.24 0.01 -0.03 -0.06 -0.05 44 1 0.17 -0.07 0.05 0.01 0.06 -0.20 -0.05 -0.05 0.05 45 1 0.23 -0.10 -0.00 -0.10 0.09 -0.12 -0.02 -0.07 0.02 46 1 -0.21 -0.05 -0.02 0.05 -0.09 0.24 -0.09 0.12 -0.42 47 1 -0.21 0.12 0.04 0.05 -0.11 0.20 -0.10 0.11 -0.12 48 1 -0.16 0.04 0.02 0.06 -0.22 0.13 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 151.2262 158.5837 175.1916 Red. masses -- 8.5411 8.1976 7.7745 Frc consts -- 0.1151 0.1215 0.1406 IR Inten -- 5.6773 1.2671 0.8819 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.02 -0.01 0.08 0.07 0.02 -0.04 -0.03 2 9 0.17 0.33 0.07 0.07 0.22 -0.02 -0.18 0.12 -0.11 3 9 0.12 0.19 0.06 0.07 0.11 0.03 0.02 -0.11 0.26 4 8 -0.02 -0.06 -0.08 -0.02 0.02 -0.03 -0.08 -0.02 -0.09 5 7 -0.04 -0.06 0.02 0.03 -0.00 -0.06 0.15 -0.10 -0.07 6 7 -0.04 -0.02 0.02 0.00 -0.01 -0.03 0.14 -0.00 -0.03 7 7 -0.07 -0.05 -0.02 0.03 0.04 0.03 0.04 0.11 0.04 8 7 0.03 0.17 0.04 -0.09 -0.19 -0.02 0.01 -0.04 -0.06 9 7 0.00 0.15 0.11 -0.02 -0.24 -0.09 0.08 0.03 -0.06 10 6 -0.05 -0.01 0.00 0.00 0.01 0.02 0.06 0.11 0.04 11 6 -0.06 -0.08 -0.01 0.04 0.03 -0.02 0.10 -0.02 -0.03 12 6 -0.01 -0.08 0.02 0.00 0.02 -0.05 0.08 -0.01 0.02 13 6 -0.01 -0.03 -0.04 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.01 -0.10 0.10 0.08 -0.09 0.12 0.17 -0.06 -0.07 16 6 -0.02 0.06 0.02 -0.03 -0.01 0.04 -0.02 -0.08 -0.06 17 6 0.04 0.05 0.04 -0.09 -0.18 -0.01 0.06 0.08 -0.00 18 6 0.06 0.14 0.04 -0.10 -0.25 -0.03 0.05 0.04 -0.02 19 6 -0.01 -0.04 -0.01 0.04 0.07 0.05 -0.03 -0.02 0.03 20 6 0.05 0.08 0.01 -0.07 -0.16 0.00 0.04 0.05 -0.00 21 6 0.03 -0.01 0.00 -0.03 -0.03 0.01 -0.01 0.03 -0.01 22 6 -0.01 -0.11 -0.03 0.05 0.16 0.06 -0.06 -0.03 0.01 23 6 -0.03 -0.14 -0.05 0.09 0.20 0.09 -0.06 -0.05 0.04 24 6 -0.03 -0.10 -0.05 0.08 0.14 0.09 -0.02 -0.04 0.05 25 6 0.01 0.01 -0.02 -0.00 -0.05 0.04 0.03 0.01 0.02 26 6 -0.01 0.00 -0.03 -0.04 0.00 -0.05 -0.17 0.07 0.03 27 6 0.00 0.01 -0.03 -0.04 -0.01 -0.04 -0.15 0.03 0.10 28 6 0.01 -0.01 -0.03 -0.01 -0.00 -0.04 -0.05 -0.02 0.11 29 6 -0.09 -0.19 -0.12 -0.03 -0.07 -0.09 0.01 -0.02 0.03 30 6 -0.07 -0.15 -0.11 -0.03 -0.05 -0.10 -0.03 0.03 -0.04 31 6 0.02 0.04 -0.03 -0.01 0.04 -0.06 -0.14 0.08 -0.03 32 1 -0.06 0.02 -0.00 -0.01 0.01 0.05 0.03 0.20 0.08 33 1 -0.07 -0.11 -0.01 0.06 0.04 -0.03 0.10 -0.07 -0.05 34 1 0.01 -0.01 -0.05 -0.01 -0.01 -0.05 -0.05 -0.04 -0.10 35 1 -0.02 -0.03 -0.07 -0.03 -0.06 -0.03 -0.08 -0.14 -0.08 36 1 0.05 0.00 0.04 -0.09 -0.17 -0.01 0.09 0.14 0.03 37 1 0.06 0.02 0.02 -0.06 -0.07 -0.01 -0.00 0.05 -0.03 38 1 -0.00 -0.16 -0.03 0.06 0.23 0.06 -0.10 -0.03 0.01 39 1 -0.05 -0.13 -0.08 0.11 0.19 0.11 -0.02 -0.06 0.07 40 1 0.01 0.05 -0.02 -0.01 -0.12 0.04 0.07 0.02 0.03 41 1 0.03 0.06 -0.00 -0.03 0.01 -0.03 -0.19 0.02 0.16 42 1 -0.13 -0.29 -0.16 -0.04 -0.11 -0.10 0.07 -0.04 0.02 43 1 -0.09 -0.19 -0.13 -0.02 -0.05 -0.11 0.01 0.03 -0.12 44 1 -0.04 -0.10 0.09 0.02 0.04 -0.05 0.11 0.06 0.10 45 1 0.04 -0.13 0.01 -0.00 0.04 -0.05 0.14 -0.01 0.03 46 1 -0.06 -0.14 0.24 0.05 -0.08 0.27 0.23 0.04 -0.00 47 1 -0.06 -0.03 0.07 0.06 -0.07 0.08 0.23 -0.16 -0.14 48 1 0.12 -0.20 0.07 0.20 -0.19 0.09 0.22 -0.05 -0.06 16 17 18 A A A Frequencies -- 192.5365 206.8741 223.3157 Red. masses -- 5.0164 4.0121 2.5527 Frc consts -- 0.1096 0.1012 0.0750 IR Inten -- 1.1361 4.1148 0.3767 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.02 -0.05 -0.02 -0.03 -0.07 -0.04 0.07 2 9 0.09 0.03 0.16 -0.01 0.04 -0.07 0.03 -0.02 -0.02 3 9 0.03 0.10 0.05 0.00 0.00 -0.03 -0.02 0.00 -0.09 4 8 -0.02 0.04 0.12 0.01 0.01 -0.02 -0.04 -0.01 0.05 5 7 0.01 0.03 -0.18 0.02 -0.01 0.01 0.01 0.02 -0.02 6 7 -0.06 -0.04 -0.12 0.03 0.01 0.01 0.00 0.01 -0.01 7 7 0.08 0.08 0.08 0.00 0.01 -0.01 0.03 0.02 0.00 8 7 -0.01 -0.06 -0.02 -0.05 -0.07 0.08 -0.09 -0.07 -0.04 9 7 0.00 0.02 0.00 -0.07 -0.02 0.16 0.05 0.01 0.01 10 6 -0.02 -0.02 0.04 0.01 0.02 -0.00 0.01 0.01 0.00 11 6 0.10 0.11 -0.07 0.01 -0.01 0.00 0.03 0.03 -0.01 12 6 -0.05 0.11 -0.16 0.01 -0.01 0.01 -0.01 0.03 -0.01 13 6 -0.03 -0.02 0.01 -0.00 0.01 -0.00 -0.02 0.01 0.01 14 6 -0.02 -0.04 -0.02 0.02 -0.04 0.00 -0.04 -0.01 -0.03 15 6 -0.00 0.02 -0.10 0.05 0.06 -0.13 0.05 0.01 -0.07 16 6 -0.01 -0.08 -0.03 -0.01 -0.09 0.01 -0.10 -0.07 -0.02 17 6 0.02 0.07 0.01 -0.08 0.09 0.06 0.02 0.05 0.06 18 6 0.01 0.02 -0.00 -0.09 0.01 0.11 -0.00 0.00 0.00 19 6 -0.01 -0.01 -0.01 0.11 -0.02 -0.04 -0.00 -0.04 0.03 20 6 0.01 0.02 0.00 -0.07 -0.01 0.11 0.03 0.03 0.00 21 6 0.00 0.01 -0.00 0.04 -0.06 0.13 0.03 0.02 0.01 22 6 -0.01 -0.01 -0.01 0.14 -0.05 0.03 -0.01 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.12 -0.01 -0.06 -0.01 -0.05 0.03 24 6 -0.01 -0.01 -0.01 0.00 0.02 -0.08 0.00 -0.02 0.03 25 6 0.00 0.01 -0.00 -0.10 0.02 0.02 0.03 0.02 0.02 26 6 -0.02 -0.12 0.00 -0.01 0.03 -0.02 0.05 0.03 0.00 27 6 -0.04 -0.16 -0.01 -0.00 0.03 -0.02 0.06 0.06 0.00 28 6 -0.03 -0.05 0.03 0.00 0.02 -0.03 0.02 0.03 -0.02 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 0.00 -0.00 -0.02 30 6 -0.03 -0.04 0.08 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 0.00 -0.06 0.07 0.00 0.03 -0.04 0.04 0.01 -0.01 32 1 -0.07 -0.08 0.13 0.01 0.03 -0.00 0.01 -0.00 0.01 33 1 0.17 0.19 -0.10 -0.00 -0.03 0.00 0.04 0.04 -0.02 34 1 -0.08 0.05 0.12 0.05 0.04 -0.00 -0.11 -0.06 0.02 35 1 -0.03 -0.04 0.02 0.00 -0.03 0.05 -0.04 -0.02 -0.06 36 1 0.03 0.13 0.03 -0.10 0.19 0.07 0.07 0.11 0.10 37 1 0.01 0.01 0.00 0.05 -0.12 0.22 0.03 0.03 0.01 38 1 -0.01 -0.02 -0.01 0.23 -0.09 0.05 -0.03 -0.03 0.01 39 1 -0.01 -0.01 -0.01 -0.03 0.05 -0.18 0.00 -0.03 0.03 40 1 0.00 0.02 -0.00 -0.18 0.04 0.01 0.05 0.03 0.02 41 1 -0.05 -0.18 -0.02 0.00 0.04 -0.02 0.08 0.08 -0.00 42 1 -0.03 0.02 0.08 0.01 -0.01 -0.05 -0.03 -0.04 -0.04 43 1 -0.02 0.00 0.11 0.01 0.01 -0.05 -0.01 -0.03 -0.01 44 1 0.02 0.14 -0.28 0.01 -0.01 0.03 0.01 0.04 -0.03 45 1 -0.13 0.25 -0.12 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 0.14 0.16 -0.33 0.24 0.24 -0.41 -0.18 -0.21 0.28 47 1 0.14 -0.15 0.04 0.23 -0.16 0.01 -0.17 0.23 -0.48 48 1 -0.28 0.10 -0.08 -0.27 0.19 -0.09 0.58 0.04 -0.05 19 20 21 A A A Frequencies -- 230.6407 255.5631 276.8542 Red. masses -- 1.8345 5.6647 7.7062 Frc consts -- 0.0575 0.2180 0.3480 IR Inten -- 1.0423 0.1130 0.8230 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.08 0.00 0.03 -0.03 -0.11 0.11 -0.11 2 9 0.02 -0.01 -0.01 0.03 -0.01 0.07 0.01 -0.06 0.04 3 9 -0.00 0.02 -0.06 -0.06 -0.13 -0.02 0.02 0.05 0.01 4 8 -0.03 -0.01 0.02 -0.08 -0.09 -0.03 -0.13 -0.09 0.02 5 7 0.01 -0.01 0.03 -0.00 -0.08 -0.18 -0.00 -0.01 0.05 6 7 0.03 0.01 0.02 -0.09 -0.09 -0.11 0.02 0.01 0.04 7 7 -0.01 -0.00 -0.01 -0.02 0.02 0.05 -0.02 -0.02 -0.02 8 7 -0.04 -0.00 -0.02 0.01 0.08 0.01 -0.06 0.22 -0.05 9 7 0.02 0.02 -0.04 0.02 -0.04 0.03 0.16 -0.12 0.12 10 6 0.01 0.01 -0.01 -0.09 -0.02 0.04 0.01 0.01 -0.01 11 6 -0.01 -0.02 0.01 0.03 -0.02 -0.11 -0.03 -0.02 0.03 12 6 0.01 -0.01 0.03 -0.03 -0.02 -0.08 -0.00 0.00 0.02 13 6 -0.01 0.01 0.00 -0.03 -0.02 -0.02 -0.04 0.03 -0.01 14 6 -0.03 0.00 0.00 -0.03 -0.00 -0.03 -0.06 0.09 -0.08 15 6 0.08 0.00 -0.00 -0.00 -0.05 0.03 0.15 0.08 -0.07 16 6 -0.05 0.01 0.01 0.01 0.06 -0.00 -0.09 0.17 -0.06 17 6 0.02 -0.03 0.04 -0.02 -0.02 -0.04 -0.09 -0.01 -0.13 18 6 0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.04 0.07 -0.06 19 6 -0.04 -0.00 0.01 0.04 0.01 0.03 0.15 -0.06 0.16 20 6 0.03 0.01 -0.03 -0.01 -0.03 0.00 0.02 -0.03 -0.04 21 6 -0.00 0.03 -0.04 0.00 -0.04 0.01 0.07 -0.07 -0.02 22 6 -0.05 0.01 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.05 -0.01 0.01 0.04 0.01 0.03 0.13 -0.04 0.13 24 6 -0.00 -0.01 0.02 0.02 -0.01 0.02 0.07 -0.06 0.12 25 6 0.04 0.01 -0.01 -0.00 -0.04 0.02 0.06 -0.08 0.06 26 6 0.02 -0.00 -0.01 0.08 0.12 0.05 -0.01 -0.05 -0.02 27 6 0.02 0.01 -0.02 0.18 0.30 0.14 -0.06 -0.15 -0.04 28 6 0.01 0.01 -0.02 0.06 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.01 -0.02 -0.03 -0.04 0.02 0.00 0.01 0.03 30 6 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 -0.01 0.02 31 6 0.02 -0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.02 0.03 -0.02 -0.15 -0.01 0.14 0.03 0.02 -0.04 33 1 -0.02 -0.03 0.02 0.11 -0.00 -0.15 -0.06 -0.04 0.05 34 1 -0.06 -0.02 0.01 -0.08 -0.04 -0.00 -0.21 -0.07 0.02 35 1 -0.04 -0.03 -0.03 -0.05 -0.04 -0.05 -0.07 0.05 -0.17 36 1 0.06 -0.04 0.05 -0.05 -0.07 -0.06 -0.13 -0.10 -0.17 37 1 -0.00 0.06 -0.07 -0.00 -0.05 0.01 0.07 -0.09 -0.00 38 1 -0.07 0.02 -0.02 0.02 0.01 0.01 0.01 0.02 0.02 39 1 0.01 -0.02 0.05 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.07 0.01 -0.01 -0.00 -0.05 0.02 0.14 -0.13 0.07 41 1 0.03 0.01 -0.02 0.22 0.39 0.18 -0.09 -0.20 -0.06 42 1 0.00 0.00 -0.02 -0.13 -0.22 -0.06 0.05 0.08 0.06 43 1 0.01 -0.00 -0.01 -0.06 -0.09 -0.01 0.01 0.03 0.03 44 1 0.01 0.00 0.05 -0.02 -0.02 -0.09 0.01 0.03 0.04 45 1 0.02 -0.03 0.02 0.00 0.06 -0.05 -0.01 -0.03 0.00 46 1 0.38 0.34 -0.32 0.13 0.10 -0.09 0.19 0.18 0.04 47 1 0.38 -0.35 0.31 0.12 -0.18 0.21 0.19 -0.01 -0.18 48 1 -0.41 0.02 -0.00 -0.22 -0.09 0.01 0.24 0.08 -0.06 22 23 24 A A A Frequencies -- 284.8113 289.5210 295.4386 Red. masses -- 5.9998 4.8498 6.1491 Frc consts -- 0.2867 0.2395 0.3162 IR Inten -- 0.0943 0.2029 4.6918 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.09 0.09 -0.03 -0.07 -0.07 -0.01 -0.02 -0.09 2 9 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.04 -0.07 3 9 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 0.04 -0.10 4 8 0.00 0.01 -0.00 -0.08 -0.11 -0.04 0.02 0.24 0.28 5 7 0.01 -0.08 -0.03 -0.04 0.19 0.09 0.11 -0.20 -0.00 6 7 0.00 -0.05 -0.02 -0.00 0.13 0.05 0.13 -0.07 0.00 7 7 -0.05 -0.00 0.01 0.12 -0.00 -0.03 -0.09 0.03 0.00 8 7 0.07 0.18 0.05 -0.01 -0.04 -0.05 -0.01 -0.02 -0.04 9 7 -0.10 -0.10 -0.08 -0.00 -0.07 0.00 0.03 -0.04 0.02 10 6 -0.03 0.01 0.01 0.09 -0.01 -0.03 0.01 0.08 0.01 11 6 -0.02 -0.06 -0.02 0.04 0.15 0.06 -0.02 -0.16 0.00 12 6 -0.01 -0.02 -0.01 0.01 0.04 0.02 -0.04 0.04 0.03 13 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.05 0.03 0.05 14 6 -0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.10 -0.16 0.11 -0.15 -0.11 0.11 16 6 0.01 0.03 0.03 -0.03 -0.05 -0.04 -0.02 -0.02 -0.03 17 6 0.11 0.14 0.11 0.06 0.21 0.03 0.02 0.12 -0.03 18 6 0.09 0.12 0.03 0.03 0.07 -0.01 0.01 0.04 -0.02 19 6 0.03 0.21 0.00 0.05 0.07 0.04 0.03 0.01 0.04 20 6 -0.03 -0.11 -0.04 -0.00 -0.04 -0.03 0.01 -0.01 -0.03 21 6 -0.12 -0.17 -0.06 -0.03 -0.08 -0.03 0.00 -0.03 -0.03 22 6 -0.05 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 23 6 0.04 0.22 0.00 0.05 0.07 0.03 0.03 0.01 0.03 24 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.08 -0.19 -0.05 -0.01 -0.09 -0.01 0.02 -0.04 0.00 26 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 27 6 -0.01 -0.04 -0.01 0.02 0.03 0.01 0.03 0.01 0.01 28 6 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 31 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 32 1 -0.05 0.05 0.03 0.13 -0.12 -0.08 -0.01 0.22 0.01 33 1 -0.02 -0.09 -0.03 0.04 0.21 0.08 -0.08 -0.25 0.01 34 1 0.04 0.08 0.03 -0.10 -0.12 -0.05 -0.12 0.13 0.21 35 1 -0.00 0.02 0.01 -0.06 -0.06 -0.04 -0.02 -0.00 -0.01 36 1 0.14 0.09 0.11 0.09 0.32 0.06 0.02 0.19 -0.01 37 1 -0.18 -0.26 -0.10 -0.06 -0.14 -0.04 -0.01 -0.06 -0.03 38 1 -0.06 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.04 0.01 -0.02 0.03 0.02 -0.03 0.03 40 1 -0.12 -0.28 -0.06 -0.01 -0.14 -0.01 0.04 -0.07 0.00 41 1 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.04 0.04 0.03 42 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.03 0.00 -0.01 43 1 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.09 0.20 -0.01 45 1 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.14 0.06 0.03 46 1 0.05 0.06 -0.03 -0.03 -0.08 0.06 -0.16 -0.12 0.09 47 1 0.05 0.12 -0.35 -0.03 -0.19 0.38 -0.16 -0.05 0.30 48 1 0.31 0.24 -0.07 -0.32 -0.32 0.06 -0.27 -0.24 0.07 25 26 27 A A A Frequencies -- 316.9506 341.3213 381.8409 Red. masses -- 7.0494 8.9230 4.8854 Frc consts -- 0.4172 0.6125 0.4197 IR Inten -- 3.3837 4.5422 2.9959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.07 -0.02 -0.00 -0.01 -0.06 -0.08 2 9 0.02 -0.06 0.12 0.19 -0.22 0.29 -0.02 -0.08 -0.01 3 9 0.05 -0.09 0.13 0.09 -0.08 0.07 0.03 0.06 0.00 4 8 0.30 0.25 -0.20 -0.23 0.15 -0.16 -0.01 -0.02 -0.06 5 7 -0.01 -0.00 -0.03 0.06 -0.07 0.08 -0.02 -0.03 -0.08 6 7 -0.02 -0.02 -0.02 0.11 0.01 0.06 -0.07 -0.06 -0.06 7 7 -0.00 -0.00 0.01 -0.04 0.00 -0.03 -0.03 -0.01 0.03 8 7 -0.11 0.01 -0.05 0.04 -0.07 -0.02 -0.03 -0.15 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 0.00 0.02 0.01 -0.00 10 6 -0.02 -0.01 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.02 11 6 0.00 -0.00 -0.02 -0.03 -0.08 0.05 -0.01 -0.02 -0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.01 0.03 -0.03 0.07 13 6 0.09 0.00 -0.06 -0.21 0.15 -0.11 0.02 0.06 0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.01 0.17 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.02 0.04 0.07 0.18 0.21 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 0.02 0.02 0.04 17 6 -0.02 0.08 0.04 0.02 -0.02 -0.00 0.02 0.17 0.03 18 6 -0.04 0.03 -0.03 0.01 -0.03 0.00 -0.02 -0.04 -0.00 19 6 0.03 -0.02 0.08 0.00 -0.00 -0.06 -0.03 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.03 -0.01 -0.06 -0.02 0.01 0.08 0.01 0.01 -0.03 22 6 0.00 -0.00 -0.01 0.02 -0.01 0.03 0.01 0.03 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 0.03 0.01 -0.01 26 6 -0.00 0.02 -0.03 -0.02 0.05 -0.12 0.03 0.06 0.02 27 6 -0.02 0.04 -0.02 -0.00 0.03 -0.06 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.01 0.02 0.01 -0.06 -0.04 -0.09 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.03 -0.08 -0.03 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 0.05 0.07 0.02 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 0.06 0.10 0.03 32 1 -0.03 -0.02 0.03 0.06 0.14 -0.06 -0.10 -0.04 0.08 33 1 0.02 0.00 -0.03 -0.09 -0.14 0.07 0.04 -0.02 -0.09 34 1 0.50 0.24 -0.19 -0.11 0.19 -0.13 0.02 -0.06 -0.08 35 1 0.13 0.05 -0.09 -0.25 -0.12 0.05 0.02 0.19 0.15 36 1 0.03 0.11 0.08 0.03 -0.00 0.00 0.03 0.32 0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.01 0.01 -0.04 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.06 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.03 0.01 0.02 40 1 0.09 -0.06 0.01 -0.11 0.06 0.02 0.06 0.03 -0.00 41 1 0.00 0.06 -0.04 -0.01 0.03 -0.05 -0.04 -0.07 -0.03 42 1 -0.04 0.03 -0.01 0.03 0.03 -0.07 -0.05 -0.12 -0.05 43 1 -0.02 0.01 -0.00 -0.00 0.06 -0.13 0.06 0.09 0.02 44 1 -0.02 -0.09 0.06 0.05 0.29 0.07 -0.06 -0.09 0.22 45 1 0.11 -0.12 -0.03 -0.15 0.01 -0.03 0.23 -0.10 0.07 46 1 -0.10 -0.08 -0.15 0.00 0.02 0.19 0.11 0.26 0.29 47 1 -0.10 -0.01 0.13 0.00 -0.04 -0.03 0.12 0.12 0.23 48 1 -0.27 -0.06 -0.03 0.13 -0.09 0.02 0.09 0.09 0.18 28 29 30 A A A Frequencies -- 389.8628 404.8675 407.4640 Red. masses -- 5.9404 6.4791 2.9268 Frc consts -- 0.5320 0.6257 0.2863 IR Inten -- 2.2225 7.0867 0.0027 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 2 9 -0.07 -0.12 -0.05 0.08 -0.05 0.00 -0.01 0.00 -0.00 3 9 0.06 0.10 0.04 0.04 -0.11 0.24 -0.00 0.01 -0.01 4 8 -0.01 0.03 0.04 0.02 -0.14 0.24 0.00 0.00 -0.01 5 7 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 6 7 0.01 0.02 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 7 7 0.03 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 8 7 0.02 0.08 0.00 -0.02 -0.00 0.04 0.00 0.00 0.00 9 7 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.03 0.02 -0.01 -0.02 -0.01 0.02 -0.00 -0.00 0.00 12 6 -0.01 -0.01 0.04 0.01 -0.00 -0.08 -0.00 0.00 -0.00 13 6 -0.02 -0.01 -0.00 0.10 -0.07 0.02 -0.00 -0.00 -0.00 14 6 -0.02 -0.10 -0.08 0.07 0.01 0.02 -0.00 -0.01 -0.00 15 6 -0.06 -0.13 -0.09 0.01 0.03 0.01 -0.00 -0.01 -0.01 16 6 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 17 6 -0.00 -0.10 -0.02 -0.02 0.03 0.03 -0.00 -0.01 -0.00 18 6 0.02 0.02 -0.00 -0.02 -0.01 0.03 -0.00 -0.01 -0.00 19 6 0.02 0.02 -0.01 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 20 6 -0.01 0.02 0.02 0.02 -0.02 -0.03 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.10 -0.18 -0.02 22 6 -0.00 -0.02 0.01 0.00 0.03 -0.01 0.09 0.18 0.02 23 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.02 0.00 -0.01 0.02 -0.02 0.00 -0.10 -0.18 -0.02 25 6 -0.03 -0.01 0.01 0.04 0.00 -0.02 0.10 0.19 0.02 26 6 0.05 0.10 0.04 0.04 -0.01 -0.03 -0.00 -0.00 0.00 27 6 -0.02 -0.03 -0.01 -0.08 0.13 -0.16 0.00 -0.00 0.01 28 6 -0.09 -0.17 -0.07 -0.13 0.13 -0.16 0.00 -0.01 0.01 29 6 -0.13 -0.23 -0.10 -0.12 0.12 -0.23 0.00 -0.01 0.01 30 6 0.12 0.23 0.08 -0.05 0.09 -0.06 0.00 0.00 0.01 31 6 0.13 0.24 0.09 0.05 0.02 -0.05 -0.00 0.00 0.00 32 1 0.02 -0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 33 1 0.04 0.04 -0.01 -0.05 -0.02 0.03 -0.00 -0.00 0.00 34 1 -0.05 -0.00 0.02 -0.25 -0.22 0.18 0.01 0.00 -0.01 35 1 -0.03 -0.12 -0.10 0.10 0.05 0.02 -0.00 -0.01 -0.00 36 1 -0.00 -0.18 -0.04 -0.04 0.06 0.02 0.00 0.02 0.01 37 1 -0.01 -0.01 0.04 -0.00 -0.01 -0.06 -0.22 -0.41 -0.03 38 1 0.00 -0.05 0.01 0.00 0.07 -0.01 0.20 0.39 0.04 39 1 -0.03 -0.01 -0.02 0.02 -0.03 0.03 -0.21 -0.41 -0.04 40 1 -0.06 -0.02 0.01 0.08 0.02 -0.01 0.21 0.39 0.04 41 1 -0.00 0.00 0.00 0.03 0.14 -0.31 0.00 -0.00 0.01 42 1 -0.22 -0.41 -0.17 -0.22 0.14 -0.24 0.00 -0.01 0.01 43 1 0.17 0.31 0.11 -0.12 0.09 0.08 0.01 0.00 0.00 44 1 -0.03 -0.02 0.10 0.07 -0.01 -0.28 0.00 0.01 -0.02 45 1 0.07 -0.03 0.04 -0.18 0.10 -0.07 -0.02 0.01 -0.00 46 1 -0.08 -0.17 -0.14 0.00 0.00 -0.03 -0.00 -0.01 -0.01 47 1 -0.08 -0.09 -0.05 0.00 0.04 0.02 -0.00 -0.00 -0.01 48 1 -0.11 -0.12 -0.09 -0.01 0.05 0.02 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 412.9143 435.6419 463.7598 Red. masses -- 2.2820 5.2281 11.8343 Frc consts -- 0.2292 0.5846 1.4996 IR Inten -- 3.6986 1.7610 1.4258 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.00 0.02 -0.06 0.00 -0.02 0.02 2 9 0.04 -0.02 0.01 0.02 -0.02 0.02 -0.34 0.09 0.24 3 9 0.00 -0.02 0.00 0.00 0.01 -0.04 0.38 -0.13 -0.19 4 8 -0.02 0.06 0.09 -0.06 0.03 -0.02 -0.01 -0.02 0.14 5 7 -0.02 0.03 -0.07 0.00 0.01 -0.01 -0.00 0.00 0.00 6 7 -0.06 -0.00 -0.06 0.01 0.02 -0.00 -0.00 0.00 0.00 7 7 0.05 0.01 0.03 0.03 0.01 0.00 -0.00 -0.01 -0.00 8 7 0.01 0.02 -0.01 0.01 0.08 0.23 0.00 0.02 -0.01 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 0.01 0.03 0.01 10 6 -0.02 -0.03 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.00 11 6 0.04 0.05 -0.05 0.02 0.02 -0.00 -0.01 0.00 0.01 12 6 0.05 -0.10 0.16 -0.01 -0.01 0.06 0.02 -0.03 -0.03 13 6 -0.03 0.02 0.02 -0.08 -0.00 0.01 0.05 -0.00 -0.04 14 6 -0.03 -0.01 -0.02 0.00 -0.12 0.05 0.02 0.02 -0.04 15 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.08 -0.00 -0.00 -0.01 16 6 -0.01 -0.00 -0.01 0.06 -0.06 0.09 0.00 0.04 -0.01 17 6 0.01 -0.04 -0.02 -0.13 0.08 0.09 0.03 0.04 0.01 18 6 0.02 0.01 -0.01 -0.10 -0.02 0.14 0.01 -0.02 -0.01 19 6 0.02 0.02 -0.01 -0.16 -0.10 0.06 -0.03 -0.08 -0.02 20 6 0.00 0.02 0.01 0.02 -0.17 -0.10 -0.05 -0.08 0.01 21 6 -0.01 -0.01 0.02 0.06 -0.00 -0.13 -0.01 -0.01 0.02 22 6 0.00 -0.01 0.01 0.01 0.10 -0.05 0.03 0.05 0.02 23 6 0.01 0.01 -0.00 -0.05 -0.04 0.00 -0.01 -0.02 -0.00 24 6 -0.02 -0.01 -0.00 0.12 0.04 0.02 0.02 0.05 0.01 25 6 -0.01 0.01 0.01 0.13 -0.05 -0.08 -0.02 -0.01 0.01 26 6 -0.01 0.02 -0.00 -0.04 -0.00 -0.01 -0.06 0.08 -0.07 27 6 -0.04 -0.01 -0.03 0.00 0.02 0.02 -0.04 0.08 -0.18 28 6 -0.00 0.03 -0.02 0.02 -0.01 0.01 0.24 -0.03 -0.24 29 6 0.03 0.07 -0.03 0.02 -0.03 -0.01 0.05 -0.02 0.01 30 6 -0.03 -0.04 -0.06 0.02 0.02 -0.03 -0.01 -0.05 0.10 31 6 -0.01 -0.02 -0.04 -0.01 0.01 -0.03 -0.25 0.09 0.16 32 1 -0.03 -0.08 0.06 0.02 -0.01 0.01 -0.00 -0.01 -0.01 33 1 0.10 0.10 -0.07 0.03 0.03 -0.01 -0.01 0.01 0.01 34 1 -0.10 -0.02 0.05 0.11 0.24 0.10 -0.26 -0.17 0.05 35 1 -0.03 -0.03 -0.02 -0.05 -0.17 0.11 0.02 0.02 -0.04 36 1 0.01 -0.07 -0.02 -0.25 0.08 0.02 0.05 0.03 0.02 37 1 -0.02 -0.03 0.02 0.08 0.13 -0.21 0.02 0.04 0.03 38 1 0.01 -0.02 0.01 0.01 0.25 -0.05 0.07 0.11 0.02 39 1 -0.03 -0.03 -0.02 0.21 0.13 0.13 0.05 0.13 0.00 40 1 -0.02 0.01 0.01 0.23 0.01 -0.06 -0.00 0.04 0.01 41 1 -0.05 -0.05 -0.06 -0.00 0.04 0.06 -0.15 0.04 -0.03 42 1 0.06 0.12 -0.01 0.04 -0.06 -0.02 -0.22 0.12 0.02 43 1 -0.05 -0.07 -0.07 0.05 0.05 -0.05 0.08 -0.06 -0.09 44 1 -0.15 -0.19 0.58 -0.05 -0.01 0.18 0.00 -0.03 0.02 45 1 0.52 -0.30 0.14 0.11 -0.06 0.05 0.05 -0.07 -0.04 46 1 -0.02 -0.03 -0.01 -0.05 -0.12 -0.16 -0.00 -0.01 -0.01 47 1 -0.02 -0.02 -0.01 -0.06 -0.01 -0.20 -0.00 0.01 0.03 48 1 -0.01 -0.03 -0.02 0.02 0.11 -0.04 -0.02 -0.03 -0.02 34 35 36 A A A Frequencies -- 467.9261 483.5045 534.4545 Red. masses -- 5.8338 3.2299 4.3112 Frc consts -- 0.7526 0.4449 0.7256 IR Inten -- 0.8865 4.2948 18.1684 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.00 0.00 0.09 -0.02 0.03 2 9 -0.03 0.01 0.05 -0.02 -0.04 -0.01 -0.00 0.03 -0.06 3 9 0.07 -0.02 -0.05 -0.00 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.02 -0.00 -0.01 -0.01 -0.03 -0.03 -0.04 -0.00 -0.07 5 7 0.00 0.00 0.00 0.01 -0.02 -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 -0.10 0.09 -0.01 -0.01 0.03 0.02 0.01 0.01 9 7 -0.05 -0.10 -0.05 -0.01 -0.01 -0.01 0.13 -0.08 0.11 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.01 0.01 0.01 -0.03 0.05 0.00 -0.03 0.04 0.06 13 6 -0.02 -0.01 0.02 0.02 0.03 0.02 -0.04 -0.00 0.07 14 6 0.01 -0.03 0.09 0.03 -0.02 -0.02 -0.07 -0.02 0.03 15 6 0.01 0.04 0.03 -0.02 -0.05 -0.01 -0.01 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.01 0.00 -0.01 -0.07 -0.01 17 6 -0.12 -0.09 0.00 -0.03 -0.01 0.02 -0.04 -0.01 0.02 18 6 -0.04 0.04 0.10 -0.02 0.00 0.03 -0.05 0.04 -0.04 19 6 0.08 0.29 0.08 -0.01 0.03 0.01 0.09 -0.07 0.12 20 6 0.19 0.23 -0.01 0.03 0.01 -0.00 -0.10 0.06 -0.09 21 6 0.06 0.03 -0.07 0.01 0.00 -0.01 -0.06 0.04 -0.12 22 6 -0.09 -0.15 -0.05 -0.01 -0.01 -0.01 -0.03 0.03 -0.12 23 6 0.02 0.06 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.03 24 6 -0.03 -0.19 -0.02 0.01 -0.02 -0.00 -0.10 0.06 -0.02 25 6 0.10 0.01 -0.04 0.02 -0.00 -0.01 -0.11 0.06 -0.04 26 6 -0.05 -0.02 -0.02 0.10 0.18 0.07 0.05 -0.04 0.07 27 6 0.00 0.05 -0.01 -0.07 -0.13 -0.06 -0.00 0.02 -0.07 28 6 0.04 -0.01 -0.05 0.04 0.07 0.03 -0.01 0.03 -0.08 29 6 0.01 -0.03 -0.02 0.05 0.08 0.03 -0.05 0.05 -0.03 30 6 0.03 0.03 0.01 -0.08 -0.15 -0.06 0.02 -0.06 0.10 31 6 -0.05 -0.01 -0.00 0.11 0.19 0.08 0.05 -0.06 0.08 32 1 0.00 0.00 -0.00 -0.02 0.03 0.01 -0.00 0.01 0.01 33 1 0.00 0.00 -0.00 0.00 -0.03 -0.02 0.03 -0.02 -0.03 34 1 0.07 0.08 0.04 -0.02 -0.08 -0.06 0.38 0.50 0.22 35 1 -0.01 -0.04 0.15 0.02 -0.04 -0.02 -0.09 -0.03 0.06 36 1 -0.20 -0.05 -0.03 -0.05 -0.00 0.01 -0.04 -0.05 0.01 37 1 -0.04 -0.10 -0.13 0.00 -0.00 -0.02 -0.04 0.02 -0.07 38 1 -0.24 -0.36 -0.08 -0.02 -0.03 -0.01 -0.13 0.09 -0.14 39 1 -0.13 -0.43 0.01 0.00 -0.04 0.01 -0.13 0.07 -0.13 40 1 0.05 -0.15 -0.06 0.02 -0.01 -0.01 -0.08 0.03 -0.04 41 1 0.02 0.11 0.04 -0.25 -0.46 -0.19 0.06 0.03 -0.16 42 1 -0.03 -0.01 -0.03 0.00 0.01 0.00 -0.17 0.13 -0.02 43 1 0.08 0.10 -0.00 -0.28 -0.51 -0.20 -0.04 -0.07 0.22 44 1 -0.00 0.01 0.00 0.03 0.08 -0.13 -0.02 0.04 0.03 45 1 -0.01 0.01 0.01 -0.15 0.15 0.02 -0.04 0.10 0.08 46 1 0.00 0.02 -0.00 -0.03 -0.08 -0.05 0.02 0.05 0.05 47 1 0.00 0.03 -0.03 -0.03 -0.01 0.05 0.02 -0.04 -0.04 48 1 0.03 0.12 0.05 -0.07 -0.06 -0.02 0.03 0.02 0.02 37 38 39 A A A Frequencies -- 540.2766 566.1096 571.5596 Red. masses -- 4.9147 4.2058 2.3591 Frc consts -- 0.8452 0.7942 0.4541 IR Inten -- 14.0893 11.1074 9.8846 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 -0.04 0.02 -0.03 0.00 0.01 0.00 -0.01 2 9 0.00 0.04 -0.09 -0.01 0.02 -0.04 -0.02 -0.01 -0.01 3 9 0.06 -0.04 0.02 0.01 -0.01 0.02 -0.02 -0.02 0.00 4 8 -0.05 0.02 -0.10 -0.03 0.03 -0.01 -0.00 0.02 0.05 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 6 7 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.04 0.03 7 7 0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 8 7 0.02 0.02 -0.03 -0.02 0.02 0.02 0.00 -0.00 -0.01 9 7 -0.11 0.09 -0.09 -0.07 -0.09 -0.00 -0.02 0.01 0.01 10 6 -0.00 0.01 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.03 0.03 12 6 -0.04 0.05 0.08 0.00 -0.01 -0.01 0.04 -0.10 -0.10 13 6 -0.05 0.01 0.07 -0.01 0.02 -0.05 -0.02 -0.06 -0.07 14 6 -0.09 -0.01 0.01 -0.01 0.02 -0.06 -0.08 0.01 0.02 15 6 -0.01 -0.00 0.01 -0.00 -0.03 -0.04 0.01 0.04 0.03 16 6 -0.04 -0.05 -0.01 0.02 0.10 0.01 -0.01 -0.01 0.00 17 6 0.05 -0.01 -0.06 -0.00 0.07 0.05 0.01 0.00 -0.01 18 6 0.07 -0.01 0.00 -0.05 -0.09 -0.01 0.00 -0.01 -0.01 19 6 -0.10 0.01 -0.12 0.18 0.26 -0.04 0.04 -0.02 -0.07 20 6 0.09 -0.05 0.08 -0.06 -0.15 -0.02 0.02 -0.00 -0.01 21 6 0.04 -0.05 0.11 0.05 0.07 0.01 0.01 -0.00 -0.00 22 6 0.04 -0.01 0.12 -0.03 -0.05 0.03 -0.01 0.00 0.03 23 6 -0.02 0.04 -0.02 -0.12 -0.20 -0.01 -0.01 0.01 0.02 24 6 0.09 -0.03 0.03 -0.04 -0.04 0.02 -0.02 0.00 0.02 25 6 0.08 -0.07 0.04 0.06 0.08 0.01 0.01 -0.00 -0.01 26 6 0.07 -0.05 0.09 0.05 -0.01 -0.01 -0.03 -0.08 -0.06 27 6 0.01 0.03 -0.09 0.04 -0.01 -0.02 0.01 -0.04 -0.01 28 6 -0.03 0.02 -0.11 -0.01 -0.01 -0.02 0.08 0.14 0.07 29 6 -0.07 0.06 -0.03 -0.04 0.01 0.03 -0.03 -0.04 0.01 30 6 0.03 -0.08 0.16 -0.02 -0.02 0.06 -0.01 0.02 0.00 31 6 0.06 -0.11 0.11 0.01 -0.04 0.03 0.04 0.10 0.03 32 1 -0.01 0.02 0.02 0.00 0.00 -0.00 0.03 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.00 0.00 0.01 -0.03 0.06 0.06 34 1 0.32 0.38 0.12 -0.06 0.02 -0.02 0.24 0.58 0.35 35 1 -0.10 -0.02 0.02 -0.01 0.00 -0.08 -0.07 0.03 0.04 36 1 0.05 -0.04 -0.06 -0.01 0.10 0.05 0.00 0.01 -0.01 37 1 0.01 -0.07 0.07 0.24 0.43 0.01 -0.01 -0.01 -0.03 38 1 0.12 -0.07 0.13 0.12 0.26 0.06 -0.03 -0.00 0.03 39 1 0.11 -0.07 0.12 0.12 0.24 0.07 -0.02 -0.02 0.05 40 1 0.03 -0.07 0.03 0.25 0.41 0.04 0.02 -0.03 -0.01 41 1 0.11 0.06 -0.20 0.06 0.01 -0.04 -0.07 -0.17 -0.05 42 1 -0.23 0.20 -0.00 -0.07 0.07 0.05 -0.16 -0.31 -0.10 43 1 -0.05 -0.06 0.33 -0.03 -0.00 0.11 -0.10 -0.16 -0.08 44 1 -0.03 0.07 0.06 -0.02 -0.00 0.08 -0.00 -0.12 0.02 45 1 -0.03 0.10 0.10 0.06 -0.08 -0.03 0.09 -0.20 -0.12 46 1 0.02 0.06 0.07 -0.01 -0.03 -0.02 0.05 0.13 0.11 47 1 0.02 -0.06 -0.03 -0.01 -0.02 -0.02 0.05 -0.04 -0.06 48 1 0.04 -0.01 0.01 -0.01 -0.06 -0.05 0.08 0.05 0.03 40 41 42 A A A Frequencies -- 573.3200 582.1992 586.6511 Red. masses -- 6.3337 3.1736 1.9754 Frc consts -- 1.2266 0.6338 0.4006 IR Inten -- 2.8897 44.0113 80.4884 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.03 0.01 -0.07 0.03 0.01 0.02 -0.02 0.02 2 9 -0.02 0.02 -0.06 0.00 -0.02 0.06 -0.01 0.01 0.02 3 9 -0.00 -0.02 0.04 -0.01 0.02 -0.03 -0.00 0.02 0.02 4 8 -0.03 0.08 0.01 0.02 -0.08 0.02 -0.03 -0.07 0.03 5 7 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.01 6 7 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 7 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 8 7 -0.05 -0.02 -0.00 0.08 0.02 -0.05 -0.04 -0.02 0.01 9 7 0.05 -0.01 -0.11 0.01 -0.04 -0.03 -0.01 0.02 -0.01 10 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 12 6 0.03 -0.06 -0.07 -0.01 0.01 0.03 0.02 -0.01 -0.01 13 6 -0.01 0.02 -0.12 0.01 -0.04 0.08 0.05 0.04 -0.03 14 6 -0.05 0.06 -0.09 0.00 -0.03 0.06 0.03 0.04 -0.09 15 6 0.00 0.00 -0.02 -0.00 0.02 0.03 -0.01 -0.03 -0.02 16 6 0.00 0.10 -0.01 -0.00 -0.10 -0.02 0.02 0.05 -0.03 17 6 -0.02 0.00 0.03 0.07 0.00 -0.07 -0.02 0.01 0.04 18 6 -0.03 -0.02 0.02 0.06 0.02 -0.05 -0.04 -0.04 0.00 19 6 -0.29 0.10 0.35 -0.04 0.12 0.13 -0.02 -0.02 -0.02 20 6 -0.04 0.03 0.10 -0.07 -0.06 0.04 0.03 0.03 0.00 21 6 -0.03 0.01 0.08 -0.04 0.02 0.04 0.02 -0.00 0.01 22 6 0.10 -0.04 -0.14 0.04 -0.01 -0.07 -0.00 -0.01 0.02 23 6 0.08 -0.01 -0.11 -0.01 -0.10 -0.06 0.01 0.04 0.01 24 6 0.14 -0.06 -0.13 0.05 -0.02 -0.05 0.00 -0.01 0.01 25 6 -0.03 0.00 0.07 -0.02 0.03 0.05 0.02 -0.00 -0.00 26 6 0.06 -0.05 -0.05 -0.06 0.03 0.03 0.06 0.09 -0.01 27 6 0.07 -0.04 -0.03 -0.06 0.02 0.03 0.03 -0.00 0.01 28 6 0.01 0.04 0.01 0.01 -0.01 0.01 -0.06 -0.11 -0.02 29 6 -0.07 -0.00 0.06 0.06 -0.01 -0.05 0.02 0.03 0.04 30 6 -0.04 -0.01 0.09 0.03 0.02 -0.09 -0.04 0.00 -0.03 31 6 0.04 -0.01 0.06 -0.03 0.04 -0.05 -0.04 -0.02 -0.04 32 1 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 33 1 -0.03 0.03 0.04 0.02 -0.02 -0.03 -0.00 -0.03 -0.01 34 1 -0.17 -0.06 -0.07 0.35 0.49 0.33 0.27 0.68 0.42 35 1 -0.05 0.05 -0.10 0.02 -0.01 0.08 0.03 0.04 -0.10 36 1 -0.04 0.10 0.05 0.13 -0.12 -0.06 -0.02 0.11 0.05 37 1 -0.01 -0.08 0.22 0.08 0.17 0.13 -0.03 -0.08 -0.01 38 1 0.22 -0.16 -0.13 0.19 0.12 -0.04 -0.04 -0.09 0.02 39 1 0.09 -0.06 -0.25 0.11 0.15 -0.11 -0.03 -0.09 0.02 40 1 -0.19 0.05 0.04 -0.01 0.22 0.06 -0.02 -0.08 -0.01 41 1 0.07 -0.07 -0.07 -0.08 0.01 0.06 0.06 0.08 0.07 42 1 -0.17 -0.04 0.04 0.12 -0.05 -0.06 0.16 0.20 0.11 43 1 -0.09 -0.06 0.13 0.06 0.01 -0.15 0.03 0.09 -0.03 44 1 -0.02 -0.06 0.11 0.02 -0.01 -0.10 0.01 -0.03 -0.01 45 1 0.15 -0.23 -0.12 -0.10 0.14 0.07 0.01 -0.02 -0.02 46 1 0.02 0.06 0.07 0.00 0.02 0.02 -0.03 -0.03 0.03 47 1 0.03 -0.03 0.01 -0.00 0.01 0.00 -0.03 0.03 0.08 48 1 0.03 -0.09 -0.04 0.00 0.05 0.04 -0.04 -0.14 -0.06 43 44 45 A A A Frequencies -- 624.5968 637.2214 650.3620 Red. masses -- 4.2785 6.1740 4.2626 Frc consts -- 0.9834 1.4771 1.0623 IR Inten -- 0.1316 2.1289 5.5688 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 0.01 0.18 -0.05 -0.03 -0.02 0.01 0.03 2 9 0.01 -0.01 -0.00 0.00 -0.03 0.06 -0.00 0.01 -0.01 3 9 -0.00 -0.01 -0.02 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.02 -0.01 0.14 -0.04 -0.03 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.08 0.14 0.12 6 7 0.01 -0.02 -0.02 0.02 -0.03 -0.04 0.06 -0.12 -0.09 7 7 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.05 0.07 0.06 8 7 0.07 -0.04 -0.01 -0.18 0.09 -0.03 -0.01 -0.03 -0.00 9 7 0.02 -0.00 0.02 -0.04 0.02 -0.05 0.00 -0.00 -0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.03 -0.04 0.06 -0.13 -0.10 12 6 -0.04 0.05 0.07 -0.05 0.05 0.09 -0.02 0.08 0.07 13 6 -0.04 -0.01 0.03 0.01 -0.07 0.13 0.05 0.08 -0.03 14 6 0.10 -0.07 0.03 -0.13 0.04 -0.07 0.14 0.06 -0.07 15 6 0.01 -0.07 -0.08 -0.01 -0.01 -0.03 0.01 -0.00 -0.00 16 6 0.16 0.27 0.12 -0.18 0.14 -0.05 0.02 -0.08 -0.07 17 6 0.06 0.06 -0.03 -0.06 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.20 -0.08 -0.09 -0.06 -0.03 0.01 0.08 0.04 19 6 0.01 -0.03 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.03 20 6 0.00 0.06 0.01 0.02 -0.00 0.01 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.00 0.07 -0.01 0.05 0.05 -0.05 -0.00 22 6 -0.03 -0.02 -0.05 0.04 -0.04 0.07 0.02 -0.00 0.05 23 6 0.04 0.06 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.02 0.02 -0.04 0.04 -0.01 25 6 -0.00 0.03 0.04 0.03 -0.00 0.02 -0.02 -0.00 -0.07 26 6 -0.05 -0.06 0.01 -0.11 -0.05 0.08 -0.00 -0.06 -0.08 27 6 -0.04 -0.00 -0.01 -0.14 0.04 0.01 0.03 -0.07 -0.02 28 6 0.05 0.10 0.02 0.04 0.10 0.03 0.09 0.14 0.07 29 6 -0.01 -0.03 -0.04 0.07 -0.04 -0.13 -0.07 -0.06 0.02 30 6 0.04 0.01 0.02 0.13 -0.00 -0.04 -0.02 0.09 0.03 31 6 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 32 1 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 33 1 0.04 -0.05 -0.05 0.09 -0.09 -0.11 0.21 -0.39 -0.32 34 1 0.08 0.13 0.08 0.26 -0.04 -0.00 -0.06 0.09 0.06 35 1 0.08 -0.12 -0.02 -0.02 0.13 -0.21 0.12 0.04 -0.05 36 1 0.22 0.45 0.14 -0.13 0.27 0.08 -0.05 -0.20 -0.05 37 1 -0.11 -0.09 0.02 0.04 -0.07 0.06 0.07 0.01 -0.02 38 1 -0.12 -0.20 -0.07 0.05 -0.11 0.07 0.04 0.07 0.05 39 1 -0.10 -0.18 -0.06 0.01 -0.07 0.04 -0.01 0.08 0.02 40 1 -0.09 -0.09 0.02 0.01 -0.04 0.02 0.02 0.03 -0.06 41 1 -0.07 -0.06 -0.04 -0.17 -0.02 -0.01 -0.03 -0.17 -0.05 42 1 -0.11 -0.17 -0.10 0.01 -0.21 -0.19 -0.19 -0.30 -0.07 43 1 0.01 -0.02 0.03 0.13 -0.02 -0.07 -0.02 0.10 0.02 44 1 -0.04 0.06 0.10 0.01 0.03 -0.14 -0.08 0.04 0.15 45 1 0.01 0.06 0.08 -0.19 0.25 0.15 0.03 -0.03 0.04 46 1 -0.05 -0.21 -0.26 0.05 0.11 0.08 -0.06 -0.11 -0.00 47 1 -0.08 0.04 -0.13 0.06 -0.12 -0.05 -0.06 0.15 0.20 48 1 -0.05 0.13 -0.03 0.04 -0.09 -0.05 -0.09 -0.16 -0.05 46 47 48 A A A Frequencies -- 660.7577 671.5934 691.9604 Red. masses -- 6.9548 3.8450 3.6224 Frc consts -- 1.7890 1.0218 1.0219 IR Inten -- 2.6349 18.2201 19.3247 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.00 -0.01 0.00 -0.03 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 4 8 0.01 -0.00 0.00 0.04 0.03 0.02 0.01 -0.00 0.00 5 7 -0.05 0.08 0.07 -0.11 0.13 0.13 -0.05 0.06 0.05 6 7 0.04 -0.05 -0.04 0.08 -0.05 -0.06 0.10 -0.16 -0.14 7 7 -0.02 0.05 0.03 -0.01 0.11 0.06 0.11 -0.17 -0.15 8 7 -0.04 0.04 0.04 0.04 0.01 -0.00 0.00 0.01 0.00 9 7 -0.03 0.02 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 10 6 0.01 0.01 0.00 0.05 0.02 -0.01 -0.10 0.19 0.16 11 6 0.04 -0.06 -0.05 0.10 -0.10 -0.07 -0.03 0.08 0.06 12 6 -0.02 -0.01 -0.01 -0.07 -0.11 -0.07 -0.02 -0.02 0.01 13 6 0.02 0.01 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.02 0.02 -0.01 -0.14 -0.06 0.08 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.00 0.00 16 6 -0.05 -0.07 -0.02 -0.00 0.04 0.08 -0.00 0.00 0.01 17 6 -0.04 0.02 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.02 0.01 -0.05 -0.03 0.00 -0.01 -0.01 19 6 0.14 -0.06 -0.20 -0.02 0.00 0.04 -0.00 -0.00 0.00 20 6 -0.04 0.03 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.15 -0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 -0.10 0.08 -0.26 0.01 -0.02 0.03 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.06 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.26 -0.15 0.06 -0.05 0.02 -0.02 -0.00 -0.00 -0.00 25 6 0.09 -0.08 0.32 -0.02 0.03 -0.05 -0.00 0.00 -0.00 26 6 0.02 0.00 -0.03 0.02 0.02 -0.00 0.01 -0.00 -0.01 27 6 0.03 -0.02 -0.00 0.04 0.04 0.02 0.02 -0.01 0.00 28 6 0.00 -0.01 0.01 -0.07 -0.13 -0.05 -0.00 -0.01 -0.00 29 6 -0.02 -0.00 0.03 0.03 0.06 0.03 -0.01 0.00 0.01 30 6 -0.04 0.02 -0.01 -0.05 -0.05 -0.03 -0.02 0.01 -0.01 31 6 -0.01 0.01 -0.01 0.04 0.09 0.02 0.00 0.01 -0.01 32 1 0.01 -0.01 -0.01 0.08 -0.05 -0.06 -0.32 0.58 0.49 33 1 0.13 -0.20 -0.17 0.27 -0.34 -0.30 -0.10 0.23 0.17 34 1 -0.04 -0.04 -0.02 -0.04 -0.12 -0.06 -0.01 -0.03 -0.01 35 1 -0.01 0.03 -0.00 -0.13 -0.04 0.10 -0.02 -0.00 0.01 36 1 -0.13 -0.06 -0.03 0.09 0.14 0.03 0.01 0.02 0.01 37 1 -0.26 0.13 0.04 0.02 -0.03 -0.00 -0.00 -0.00 0.00 38 1 -0.04 0.04 -0.25 -0.02 -0.05 0.03 -0.00 -0.01 0.00 39 1 0.24 -0.14 0.01 -0.07 -0.01 -0.02 -0.01 -0.01 -0.00 40 1 0.04 -0.06 0.31 -0.02 0.01 -0.05 -0.00 0.00 -0.00 41 1 0.03 -0.02 0.00 0.09 0.14 0.06 0.02 0.00 0.00 42 1 -0.01 -0.01 0.03 0.14 0.23 0.10 0.00 0.01 0.01 43 1 -0.03 0.03 -0.01 -0.07 -0.09 -0.06 -0.02 0.00 -0.01 44 1 -0.04 -0.04 0.00 -0.11 -0.18 -0.09 -0.03 -0.03 -0.00 45 1 -0.03 -0.05 -0.02 -0.12 -0.15 -0.09 -0.05 -0.03 0.00 46 1 0.01 0.04 0.05 0.07 0.14 0.02 0.01 0.02 0.01 47 1 0.02 -0.01 0.03 0.06 -0.15 -0.21 0.01 -0.02 -0.03 48 1 0.01 -0.03 0.00 0.11 0.19 0.07 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 702.7866 712.3314 732.2912 Red. masses -- 5.6936 5.8014 1.7261 Frc consts -- 1.6569 1.7344 0.5454 IR Inten -- 10.9298 16.5254 14.7074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.04 0.01 0.03 -0.01 0.01 0.01 2 9 -0.02 -0.00 0.03 -0.05 0.00 0.05 -0.01 0.00 0.01 3 9 -0.07 0.04 0.02 -0.13 0.05 0.04 -0.01 0.00 0.01 4 8 -0.05 0.03 -0.00 -0.08 0.05 0.00 -0.01 0.01 0.00 5 7 -0.02 0.03 0.03 -0.02 0.05 0.04 0.00 0.01 0.00 6 7 0.03 -0.02 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 0.00 7 7 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 8 7 -0.08 -0.24 -0.05 0.08 0.10 0.06 0.03 0.05 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 10 6 0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.05 -0.06 0.06 -0.04 -0.11 0.02 0.00 -0.02 13 6 -0.02 -0.01 -0.05 0.02 0.05 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.07 0.08 -0.09 0.00 0.01 -0.01 15 6 0.01 -0.02 -0.04 0.01 0.03 0.02 0.00 0.01 0.01 16 6 0.08 0.23 0.07 0.04 -0.19 -0.10 0.00 -0.06 -0.02 17 6 -0.03 -0.06 -0.00 0.01 0.06 0.02 -0.03 -0.10 -0.04 18 6 0.08 0.28 0.10 -0.05 -0.14 -0.01 -0.01 -0.03 -0.00 19 6 0.02 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.03 0.00 20 6 0.04 0.06 0.01 -0.03 -0.07 -0.01 0.05 0.09 0.01 21 6 -0.07 -0.09 -0.03 0.03 0.07 0.01 -0.02 -0.04 -0.01 22 6 0.02 0.08 -0.02 -0.03 -0.05 -0.01 0.03 0.06 -0.00 23 6 -0.06 -0.10 -0.01 0.05 0.10 0.01 -0.06 -0.11 -0.01 24 6 0.06 0.05 0.02 -0.04 -0.05 -0.01 0.03 0.05 0.01 25 6 -0.02 -0.10 0.00 0.03 0.07 -0.00 -0.03 -0.06 -0.01 26 6 -0.05 -0.03 0.05 -0.04 -0.03 0.05 0.01 0.01 0.00 27 6 -0.09 0.07 -0.00 -0.11 0.08 -0.02 -0.00 0.00 -0.01 28 6 -0.04 -0.01 -0.03 -0.04 0.01 -0.02 -0.00 0.01 0.00 29 6 0.10 0.01 -0.09 0.15 -0.01 -0.14 0.01 -0.00 -0.01 30 6 0.16 -0.13 0.03 0.26 -0.18 0.06 0.02 -0.01 0.01 31 6 0.03 0.01 0.08 0.03 -0.02 0.11 -0.00 -0.01 0.01 32 1 -0.00 0.04 0.02 -0.02 0.04 0.01 -0.00 0.00 0.00 33 1 0.03 -0.04 -0.02 0.01 -0.08 -0.04 -0.00 -0.01 -0.00 34 1 0.03 0.18 0.08 -0.22 -0.05 -0.07 -0.04 -0.03 -0.02 35 1 0.04 -0.03 -0.06 0.04 0.06 0.01 -0.00 0.01 0.02 36 1 -0.13 -0.37 -0.11 -0.02 -0.09 -0.02 0.20 0.83 0.28 37 1 -0.01 0.03 -0.03 0.02 0.05 -0.01 -0.09 -0.18 -0.01 38 1 0.14 0.32 0.00 -0.12 -0.21 -0.02 0.05 0.13 0.00 39 1 0.19 0.28 0.05 -0.13 -0.22 -0.03 0.08 0.16 0.02 40 1 0.03 -0.01 0.01 0.02 0.05 -0.01 -0.06 -0.13 -0.01 41 1 -0.04 0.12 -0.01 -0.06 0.12 -0.05 -0.00 -0.01 -0.01 42 1 0.09 0.05 -0.08 0.10 0.02 -0.13 0.01 -0.00 -0.01 43 1 0.13 -0.18 0.03 0.23 -0.22 0.06 0.03 -0.00 0.01 44 1 -0.04 -0.06 0.02 0.00 -0.06 0.04 0.01 -0.00 0.01 45 1 0.03 -0.12 -0.08 0.12 -0.22 -0.17 0.03 -0.03 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 -0.00 0.12 -0.00 0.01 0.04 47 1 -0.03 0.04 -0.03 -0.01 0.12 0.22 0.00 0.02 0.04 48 1 -0.03 0.03 -0.02 -0.03 -0.22 -0.05 -0.00 -0.04 -0.00 52 53 54 A A A Frequencies -- 737.9433 763.3429 768.2044 Red. masses -- 3.9961 4.9876 2.6042 Frc consts -- 1.2821 1.7123 0.9055 IR Inten -- 6.1411 31.3423 26.4972 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 -0.01 0.01 -0.03 0.00 -0.00 0.02 2 9 -0.02 0.03 0.03 -0.14 0.04 0.07 -0.00 0.00 0.00 3 9 -0.04 0.01 0.02 -0.08 0.02 0.07 0.00 -0.00 -0.00 4 8 0.03 0.01 0.01 0.05 -0.02 -0.00 0.00 -0.00 0.00 5 7 -0.02 -0.01 0.00 0.07 0.08 0.02 -0.00 -0.00 -0.00 6 7 0.01 0.01 -0.01 -0.05 -0.06 0.01 0.00 0.00 -0.00 7 7 0.02 0.02 -0.00 -0.09 -0.06 0.01 0.00 0.00 -0.00 8 7 0.04 -0.04 0.02 0.02 -0.03 0.01 0.01 -0.05 -0.02 9 7 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.02 -0.01 10 6 0.02 0.01 -0.01 -0.08 -0.05 0.02 0.00 0.00 -0.00 11 6 0.02 0.00 0.01 -0.07 -0.02 -0.04 0.00 0.00 0.00 12 6 -0.03 -0.09 -0.05 0.25 0.20 0.03 -0.01 -0.00 0.01 13 6 0.01 -0.01 -0.02 0.05 0.06 0.01 -0.00 -0.00 0.00 14 6 -0.13 -0.01 -0.00 -0.18 -0.03 0.05 -0.00 0.00 -0.01 15 6 -0.02 -0.01 -0.00 -0.04 -0.09 -0.05 -0.00 0.01 0.00 16 6 0.04 0.02 0.05 -0.02 0.03 0.07 0.03 0.02 -0.00 17 6 0.01 -0.00 0.00 0.02 -0.02 0.00 -0.06 -0.13 -0.07 18 6 0.02 0.00 0.03 0.03 0.00 0.02 0.03 0.17 0.04 19 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.03 -0.03 -0.02 20 6 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.10 -0.14 -0.03 21 6 -0.02 0.01 -0.00 -0.03 0.02 0.01 0.05 0.03 -0.02 22 6 -0.02 0.01 -0.01 -0.03 0.01 0.01 -0.02 -0.08 -0.03 23 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.08 0.13 0.03 24 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.03 -0.04 -0.08 0.02 25 6 0.00 0.00 -0.02 0.01 0.01 -0.03 0.02 0.04 0.04 26 6 0.17 0.26 0.09 0.09 -0.09 -0.07 -0.00 -0.01 -0.00 27 6 -0.02 -0.07 -0.04 0.17 -0.07 -0.04 0.00 -0.00 0.00 28 6 0.05 0.12 0.04 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 29 6 -0.02 -0.10 -0.07 0.05 0.02 -0.08 -0.00 0.00 0.00 30 6 0.07 0.04 0.02 0.04 0.00 -0.06 -0.00 0.00 -0.00 31 6 -0.12 -0.22 -0.08 0.01 0.03 0.00 0.00 0.00 -0.00 32 1 0.02 -0.00 -0.01 -0.08 -0.01 0.00 0.00 -0.00 -0.00 33 1 0.04 0.01 -0.01 -0.13 -0.12 -0.03 0.00 0.01 0.00 34 1 -0.02 -0.06 -0.03 0.02 -0.03 -0.01 0.02 0.01 0.01 35 1 -0.15 -0.00 0.07 -0.19 -0.04 0.08 -0.00 0.01 0.01 36 1 0.01 -0.05 -0.01 0.04 0.00 0.01 0.17 0.69 0.23 37 1 -0.01 0.03 -0.02 -0.02 0.06 -0.02 0.21 0.30 0.03 38 1 -0.02 0.01 -0.01 -0.01 0.01 0.01 -0.04 -0.06 -0.03 39 1 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.04 0.02 40 1 -0.01 0.02 -0.02 -0.02 0.05 -0.04 0.21 0.31 0.08 41 1 -0.22 -0.46 -0.22 0.29 0.01 -0.14 0.01 0.01 0.00 42 1 0.02 -0.04 -0.04 0.12 -0.07 -0.10 -0.00 -0.00 -0.00 43 1 0.27 0.39 0.15 0.03 -0.06 -0.14 -0.01 -0.00 -0.01 44 1 -0.02 -0.12 -0.14 0.24 0.23 0.12 -0.01 -0.00 -0.00 45 1 -0.11 -0.05 -0.04 0.32 0.17 0.03 -0.02 0.01 0.01 46 1 0.06 0.14 0.09 0.06 0.08 0.02 0.00 0.02 0.02 47 1 0.06 -0.17 -0.12 0.06 -0.28 -0.25 0.00 0.00 0.01 48 1 0.08 0.02 0.01 0.10 0.01 -0.02 0.01 -0.01 -0.00 55 56 57 A A A Frequencies -- 769.7189 780.6693 789.6485 Red. masses -- 5.9786 5.7998 3.5021 Frc consts -- 2.0870 2.0826 1.2866 IR Inten -- 24.5140 3.1876 6.2653 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.02 0.02 -0.02 0.05 -0.06 0.00 0.04 2 9 0.19 -0.06 -0.11 -0.01 0.01 0.00 0.03 -0.01 -0.01 3 9 0.10 -0.02 -0.08 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 -0.00 0.02 0.02 -0.03 0.02 0.01 0.10 -0.04 0.02 5 7 0.03 0.12 0.06 0.01 0.04 0.02 0.00 -0.02 -0.01 6 7 -0.03 -0.07 0.01 -0.01 -0.02 0.00 -0.00 0.01 -0.01 7 7 -0.09 -0.05 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 8 7 -0.00 -0.01 0.00 0.06 0.01 -0.05 0.15 -0.07 0.03 9 7 0.02 -0.01 0.01 -0.12 0.07 -0.11 -0.01 0.00 -0.01 10 6 -0.07 -0.04 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.00 11 6 -0.06 -0.02 -0.04 -0.02 -0.01 -0.01 0.01 0.01 -0.00 12 6 0.32 0.05 -0.14 0.09 0.02 -0.05 -0.04 0.02 0.07 13 6 0.04 0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.01 14 6 -0.07 -0.01 0.03 -0.00 -0.07 0.10 -0.17 0.13 -0.16 15 6 -0.02 -0.06 -0.04 -0.00 -0.02 0.02 -0.04 -0.01 -0.07 16 6 -0.02 0.01 0.03 0.03 -0.01 0.02 0.21 -0.00 -0.04 17 6 0.02 -0.02 -0.00 -0.08 0.09 -0.05 -0.07 0.03 0.01 18 6 0.02 0.00 0.01 -0.10 0.03 -0.12 -0.05 0.00 0.05 19 6 0.01 -0.01 0.01 -0.08 0.07 -0.08 0.00 0.01 -0.01 20 6 0.01 -0.02 0.01 -0.11 0.11 -0.11 0.00 0.03 -0.01 21 6 -0.02 0.01 0.01 0.22 -0.10 -0.13 0.02 -0.01 -0.03 22 6 -0.02 0.00 0.01 0.18 -0.06 -0.10 0.01 0.01 -0.03 23 6 -0.00 0.02 -0.01 0.06 -0.08 0.07 -0.01 -0.03 0.01 24 6 0.00 -0.01 -0.02 -0.06 0.03 0.20 0.00 0.01 0.02 25 6 0.01 0.00 -0.03 -0.07 0.00 0.24 0.00 -0.00 0.01 26 6 -0.13 0.12 0.09 0.04 0.04 0.01 -0.06 -0.05 -0.00 27 6 -0.24 0.11 0.05 0.02 -0.01 -0.01 -0.04 0.02 0.02 28 6 0.03 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.06 -0.03 0.11 -0.00 -0.01 -0.01 -0.00 0.02 0.03 30 6 -0.04 -0.01 0.09 0.01 -0.00 -0.00 -0.02 0.02 -0.00 31 6 -0.03 -0.03 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.00 32 1 -0.07 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 33 1 -0.08 -0.18 -0.09 -0.03 -0.06 -0.03 0.00 0.03 0.01 34 1 -0.08 0.05 0.03 -0.03 -0.02 -0.01 0.08 -0.18 -0.05 35 1 -0.10 -0.05 0.04 -0.04 -0.12 0.11 -0.15 0.23 0.06 36 1 0.04 0.06 0.03 -0.11 -0.25 -0.13 -0.10 -0.11 -0.03 37 1 -0.01 0.06 -0.01 0.23 -0.29 0.10 -0.01 -0.08 -0.03 38 1 -0.01 0.00 0.01 0.03 -0.03 -0.13 -0.03 0.01 -0.03 39 1 0.01 -0.01 -0.01 -0.12 0.05 0.07 -0.01 -0.01 0.02 40 1 -0.01 0.05 -0.03 0.14 -0.23 0.28 0.01 -0.10 0.01 41 1 -0.41 0.01 0.21 -0.01 -0.08 -0.05 -0.00 0.12 0.09 42 1 -0.16 0.06 0.13 0.03 0.03 0.00 -0.05 -0.07 -0.01 43 1 -0.03 0.04 0.17 0.05 0.06 0.02 -0.08 -0.09 -0.04 44 1 0.29 0.03 -0.10 0.08 0.01 -0.00 -0.01 0.04 -0.01 45 1 0.27 0.02 -0.16 0.11 -0.01 -0.05 -0.08 0.10 0.09 46 1 0.01 -0.02 -0.02 -0.00 -0.07 -0.12 0.09 0.30 0.38 47 1 0.01 -0.11 -0.10 -0.02 -0.02 -0.11 0.13 -0.24 0.01 48 1 0.02 -0.03 -0.03 -0.01 0.19 0.08 0.17 -0.42 -0.18 58 59 60 A A A Frequencies -- 832.6498 843.2414 850.4063 Red. masses -- 1.5140 1.9551 2.0899 Frc consts -- 0.6185 0.8191 0.8905 IR Inten -- 35.7594 16.4214 4.0791 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.02 0.02 -0.06 -0.02 0.03 -0.07 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.01 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 0.02 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -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 -0.02 -0.02 12 6 0.00 0.02 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.00 0.02 17 6 -0.01 0.00 -0.01 0.07 -0.06 0.15 0.09 -0.08 0.15 18 6 -0.00 0.00 0.00 0.02 -0.05 0.01 0.05 -0.02 0.03 19 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.04 0.06 0.05 -0.03 22 6 -0.00 0.00 0.01 -0.02 -0.08 -0.06 0.05 0.06 -0.06 23 6 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.01 -0.01 0.01 24 6 0.01 -0.00 -0.00 -0.03 0.05 0.04 -0.08 -0.03 0.03 25 6 0.00 -0.00 -0.01 -0.02 0.03 0.05 -0.06 -0.03 0.04 26 6 -0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 27 6 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.04 -0.00 -0.01 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.09 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.08 0.03 0.00 0.01 0.00 0.00 0.01 0.00 32 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 33 1 -0.00 -0.01 -0.00 -0.01 0.02 0.02 -0.07 0.13 0.11 34 1 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.03 0.02 35 1 0.01 0.02 -0.01 0.01 0.03 -0.02 0.01 0.04 -0.03 36 1 -0.02 0.01 -0.01 0.20 -0.07 0.22 0.21 -0.13 0.21 37 1 -0.01 -0.01 -0.00 0.34 0.51 0.05 -0.18 -0.43 -0.02 38 1 -0.00 -0.01 0.01 0.25 0.52 -0.02 -0.25 -0.38 -0.11 39 1 0.01 -0.01 0.00 -0.16 -0.16 -0.04 0.11 0.39 0.01 40 1 -0.00 -0.00 -0.01 -0.11 -0.19 0.03 0.16 0.36 0.09 41 1 -0.05 -0.11 -0.04 -0.01 0.01 0.01 -0.01 0.02 0.01 42 1 0.31 0.56 0.22 0.01 0.03 0.02 0.01 0.02 0.02 43 1 0.31 0.57 0.23 0.02 0.02 0.01 0.02 0.01 0.01 44 1 0.00 0.03 0.03 -0.01 0.01 0.01 -0.02 0.01 0.03 45 1 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.02 0.03 47 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.01 -0.06 -0.03 61 62 63 A A A Frequencies -- 853.2508 867.9359 881.1856 Red. masses -- 1.4364 1.7274 4.3354 Frc consts -- 0.6161 0.7667 1.9834 IR Inten -- 17.8887 31.2360 11.5527 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 0.00 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 0.04 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.02 -0.05 4 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.03 0.02 0.00 0.00 0.00 -0.01 0.05 0.04 6 7 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.01 7 7 -0.02 0.03 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 8 7 0.00 0.00 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.01 9 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 11 6 0.07 -0.13 -0.10 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 12 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.16 -0.17 -0.05 13 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 0.18 14 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.04 0.06 -0.05 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.04 0.01 -0.02 17 6 -0.01 0.01 -0.03 -0.03 0.04 -0.03 -0.00 -0.02 0.06 18 6 -0.01 0.00 -0.01 -0.04 -0.06 -0.03 -0.01 -0.00 0.01 19 6 0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.06 0.12 0.01 0.00 0.00 0.00 21 6 -0.01 -0.00 0.01 -0.03 -0.05 0.00 -0.00 0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.02 -0.04 0.02 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 0.04 0.08 0.01 -0.00 0.00 -0.00 24 6 0.01 0.00 -0.00 -0.04 -0.10 -0.02 -0.00 -0.00 -0.00 25 6 0.01 0.00 -0.01 -0.04 -0.09 -0.02 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 0.15 27 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.06 -0.09 0.12 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.03 29 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.04 0.08 -0.15 30 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.08 0.08 -0.09 31 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.03 -0.02 32 1 -0.04 0.08 0.06 -0.00 0.00 0.00 -0.10 0.12 0.13 33 1 -0.38 0.69 0.56 -0.00 0.00 0.00 -0.05 0.10 0.04 34 1 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.12 -0.08 -0.12 35 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.08 0.09 -0.07 36 1 -0.03 0.02 -0.04 -0.08 -0.03 -0.07 0.02 -0.04 0.07 37 1 0.02 0.04 0.00 0.11 0.21 0.02 -0.01 -0.01 -0.00 38 1 0.03 0.04 0.01 0.13 0.22 0.04 -0.01 -0.01 -0.00 39 1 -0.01 -0.05 -0.00 0.33 0.58 0.07 0.02 0.03 0.00 40 1 -0.02 -0.04 -0.01 0.28 0.52 0.04 0.01 0.02 0.00 41 1 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.13 -0.07 0.04 42 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.08 0.02 -0.16 43 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.18 0.07 0.08 44 1 -0.02 -0.00 0.02 0.00 0.00 0.00 0.23 -0.23 -0.46 45 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.18 0.16 0.02 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.08 0.04 47 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.13 0.19 48 1 0.00 0.03 0.01 0.00 0.01 0.01 -0.06 -0.23 -0.11 64 65 66 A A A Frequencies -- 893.7166 918.0247 923.5635 Red. masses -- 1.4133 1.5649 4.7301 Frc consts -- 0.6651 0.7770 2.3771 IR Inten -- 7.4424 18.3167 5.1862 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 -0.02 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 4 8 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 7 7 -0.01 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.02 -0.00 0.03 0.16 0.02 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.07 -0.13 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.01 0.01 0.01 0.00 -0.04 0.01 0.01 -0.00 0.00 13 6 0.00 0.00 -0.01 0.04 0.05 0.02 0.01 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.07 0.03 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.07 16 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.07 0.00 -0.06 17 6 0.00 0.00 -0.00 0.02 0.01 -0.05 -0.15 -0.06 0.31 18 6 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.15 0.09 -0.12 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.07 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.14 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 24 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.12 -0.05 -0.05 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.00 0.01 0.03 -0.01 27 6 -0.00 0.01 -0.01 -0.07 -0.12 -0.06 -0.03 -0.04 -0.04 28 6 0.00 -0.00 -0.00 0.04 0.07 0.02 0.02 0.03 0.00 29 6 0.00 -0.01 0.01 -0.02 -0.05 -0.00 -0.01 -0.03 0.02 30 6 0.01 -0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 32 1 -0.39 0.69 0.56 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.06 -0.10 -0.08 0.01 0.01 0.00 -0.00 -0.00 -0.01 34 1 -0.01 0.00 0.01 -0.03 0.01 -0.00 -0.01 -0.03 -0.00 35 1 -0.00 -0.01 0.00 -0.02 0.00 0.02 -0.06 -0.16 -0.03 36 1 -0.00 0.00 -0.00 -0.02 0.02 -0.06 0.11 -0.15 0.46 37 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.00 0.11 38 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.13 0.15 39 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.15 -0.10 0.04 40 1 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.06 -0.03 -0.06 41 1 -0.00 0.01 -0.00 0.41 0.77 0.28 0.16 0.30 0.09 42 1 -0.01 -0.00 0.01 0.10 0.19 0.10 0.04 0.08 0.06 43 1 0.01 -0.00 -0.01 -0.03 -0.10 -0.05 -0.00 -0.06 -0.05 44 1 -0.01 0.02 0.02 0.03 -0.06 -0.11 0.01 -0.00 -0.02 45 1 0.00 -0.01 0.00 -0.10 0.02 0.02 -0.00 0.03 0.01 46 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.15 47 1 0.00 -0.01 -0.01 0.00 -0.04 -0.03 -0.05 0.05 -0.09 48 1 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.03 0.31 0.16 67 68 69 A A A Frequencies -- 943.0974 954.5046 972.8755 Red. masses -- 2.5954 1.3821 6.2889 Frc consts -- 1.3601 0.7419 3.5070 IR Inten -- 16.9163 4.0959 11.2637 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.06 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 5 7 0.01 -0.01 0.04 -0.00 -0.00 -0.01 0.04 -0.09 0.12 6 7 -0.06 0.03 -0.07 0.01 -0.00 0.01 -0.15 -0.14 0.08 7 7 0.02 0.02 -0.00 0.00 0.00 -0.00 0.21 0.32 -0.25 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.25 -0.04 -0.12 11 6 0.02 0.01 -0.01 0.00 -0.00 0.01 0.16 -0.02 0.14 12 6 0.08 -0.11 0.12 -0.02 0.01 -0.03 0.01 0.00 -0.00 13 6 0.05 -0.02 0.05 0.01 0.04 -0.00 0.03 0.07 -0.01 14 6 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 0.03 0.04 15 6 -0.01 -0.02 -0.02 -0.00 -0.01 0.00 -0.00 -0.04 -0.02 16 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -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 0.01 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 0.00 -0.00 -0.00 0.01 -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 -0.01 -0.01 -0.11 0.00 0.01 0.02 -0.01 -0.02 0.01 27 6 0.02 0.08 -0.12 -0.02 -0.05 0.01 0.01 -0.00 0.05 28 6 0.03 -0.02 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.01 29 6 0.04 -0.03 0.14 0.05 0.10 0.01 -0.01 0.01 -0.04 30 6 0.01 -0.06 0.01 -0.06 -0.09 -0.04 0.00 0.01 0.00 31 6 -0.03 0.04 -0.00 0.02 0.02 0.01 0.01 -0.00 0.00 32 1 -0.04 -0.11 0.05 0.01 0.01 -0.01 -0.35 -0.27 0.07 33 1 0.01 0.02 0.00 0.00 0.00 0.01 -0.23 -0.38 0.30 34 1 -0.03 0.02 -0.02 -0.01 0.00 0.00 -0.03 0.04 0.02 35 1 0.03 0.06 0.03 -0.02 -0.02 0.00 -0.02 0.01 0.06 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.02 37 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 41 1 -0.05 -0.09 -0.23 0.12 0.22 0.13 -0.05 -0.09 0.04 42 1 -0.15 -0.25 0.05 -0.29 -0.53 -0.25 0.02 0.05 -0.03 43 1 0.27 0.20 -0.11 0.27 0.55 0.26 -0.07 -0.05 0.06 44 1 0.28 -0.09 -0.45 -0.06 -0.01 0.06 0.03 0.06 0.09 45 1 -0.40 0.27 0.20 0.05 -0.06 -0.04 -0.00 -0.15 -0.05 46 1 0.01 0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 47 1 0.02 -0.05 -0.02 -0.01 -0.01 -0.02 0.00 -0.06 -0.05 48 1 0.02 -0.04 -0.02 -0.00 0.02 0.01 0.01 -0.02 -0.02 70 71 72 A A A Frequencies -- 976.9201 983.5370 993.5253 Red. masses -- 1.3421 3.4983 1.3560 Frc consts -- 0.7547 1.9938 0.7886 IR Inten -- 0.0951 2.3788 0.4325 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.00 -0.00 5 7 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.03 0.04 -0.02 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.03 0.00 -0.03 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 0.06 0.03 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.15 0.16 0.05 -0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.01 0.04 0.15 0.19 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.01 -0.04 -0.17 -0.14 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.07 -0.03 0.07 0.00 -0.00 -0.00 17 6 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.01 0.01 -0.02 0.03 -0.06 -0.00 -0.01 -0.00 19 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 -0.03 -0.00 -0.03 0.02 -0.03 0.01 0.01 0.00 21 6 0.05 0.10 0.01 -0.00 0.01 0.01 0.02 0.04 0.00 22 6 -0.06 -0.10 -0.01 -0.01 -0.01 0.04 -0.02 -0.04 -0.00 23 6 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 24 6 -0.02 -0.03 -0.00 0.04 -0.02 -0.01 0.05 0.10 0.01 25 6 0.02 0.03 0.00 0.01 -0.00 -0.01 -0.06 -0.10 -0.01 26 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.06 0.04 0.01 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.07 0.05 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.08 0.05 0.01 -0.01 0.01 0.00 35 1 -0.00 -0.01 -0.02 0.13 0.33 0.35 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 0.00 0.05 -0.00 0.06 -0.01 -0.01 -0.00 37 1 -0.29 -0.54 -0.03 -0.03 -0.05 0.02 -0.11 -0.21 -0.01 38 1 0.31 0.60 0.05 0.04 0.03 0.05 0.11 0.22 0.02 39 1 0.12 0.22 0.03 0.04 -0.02 0.00 -0.29 -0.56 -0.06 40 1 -0.12 -0.22 -0.02 0.02 -0.02 -0.01 0.30 0.60 0.06 41 1 0.00 0.00 0.00 -0.11 -0.19 -0.04 -0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.05 0.07 0.01 -0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.06 -0.06 0.01 -0.00 -0.00 0.01 44 1 0.00 0.00 0.00 -0.19 -0.16 0.01 0.01 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 -0.19 -0.10 -0.01 0.00 0.00 46 1 -0.00 -0.01 -0.01 0.06 0.03 0.05 0.00 0.00 -0.00 47 1 -0.00 0.01 0.00 0.08 -0.38 -0.19 -0.00 0.00 -0.00 48 1 -0.01 0.02 0.01 0.13 -0.28 -0.17 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1010.5944 1025.4697 1035.3403 Red. masses -- 3.0941 2.0454 3.0117 Frc consts -- 1.8618 1.2673 1.9021 IR Inten -- 11.0103 3.3262 7.9104 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 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 4 8 -0.04 0.03 -0.01 0.05 -0.04 0.01 0.02 -0.01 0.01 5 7 -0.01 0.05 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 6 7 0.08 -0.11 0.18 0.03 -0.02 0.04 -0.04 0.05 -0.08 7 7 -0.01 0.03 -0.05 -0.00 0.00 -0.01 0.01 -0.01 0.02 8 7 0.00 0.00 -0.00 0.05 -0.01 -0.01 -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 -0.00 -0.00 0.00 0.02 0.02 -0.00 11 6 0.01 0.05 -0.05 0.00 0.01 -0.01 -0.00 -0.05 0.06 12 6 -0.02 0.04 -0.08 -0.01 -0.05 -0.06 0.02 0.02 -0.03 13 6 -0.09 -0.17 0.10 -0.03 0.16 0.12 -0.07 -0.03 0.01 14 6 0.07 0.04 0.03 -0.10 0.04 -0.01 -0.00 0.01 -0.00 15 6 -0.01 -0.00 -0.07 0.09 -0.00 -0.02 0.03 0.02 -0.03 16 6 -0.02 0.00 0.03 -0.02 0.00 0.04 -0.01 -0.00 0.04 17 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.02 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.02 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.05 -0.13 22 6 -0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.09 0.03 0.17 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 24 6 0.02 -0.00 -0.01 -0.01 0.01 0.01 0.13 -0.06 -0.14 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.03 0.16 26 6 0.04 0.03 0.03 -0.01 -0.04 -0.00 0.01 0.01 0.01 27 6 -0.02 0.02 -0.11 0.01 0.03 -0.04 0.00 -0.00 -0.01 28 6 0.03 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 29 6 0.02 -0.05 0.11 0.00 -0.03 0.05 0.00 -0.00 0.01 30 6 -0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.00 -0.00 31 6 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.02 0.15 -0.16 0.02 0.05 -0.05 -0.02 -0.08 0.09 33 1 0.00 0.05 -0.06 0.03 0.05 -0.02 -0.06 -0.10 0.09 34 1 0.20 -0.10 -0.05 0.13 -0.07 -0.00 0.07 -0.04 -0.00 35 1 0.23 0.29 0.13 -0.32 -0.33 -0.22 -0.03 -0.02 -0.00 36 1 0.04 -0.02 0.02 -0.07 0.03 -0.03 0.08 -0.03 0.02 37 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.40 38 1 0.00 0.01 0.02 0.01 -0.00 -0.02 -0.34 0.17 0.14 39 1 0.01 -0.03 -0.01 -0.02 -0.00 0.01 0.06 0.02 -0.40 40 1 0.01 0.03 0.00 0.02 0.01 -0.00 -0.36 0.16 0.12 41 1 0.17 0.19 -0.22 0.02 -0.06 -0.18 0.04 0.04 -0.03 42 1 0.03 -0.11 0.09 0.01 0.00 0.06 -0.02 -0.01 0.01 43 1 0.14 0.07 -0.24 0.06 -0.01 -0.13 0.02 0.01 -0.03 44 1 -0.18 -0.05 0.19 -0.10 -0.15 -0.04 0.03 0.08 0.07 45 1 0.30 0.03 -0.04 0.01 -0.08 -0.07 0.07 -0.02 -0.03 46 1 0.01 0.10 0.18 -0.14 -0.37 -0.19 -0.05 -0.07 0.03 47 1 0.07 -0.06 0.11 -0.14 0.40 0.25 -0.02 0.13 0.16 48 1 0.07 -0.29 -0.15 -0.24 -0.07 -0.04 -0.05 -0.15 -0.08 76 77 78 A A A Frequencies -- 1037.8554 1060.9574 1078.2387 Red. masses -- 3.2052 2.6649 2.4929 Frc consts -- 2.0341 1.7674 1.7076 IR Inten -- 50.1108 21.4537 47.4035 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.02 0.01 -0.01 -0.07 0.03 -0.02 0.01 -0.01 0.00 5 7 0.01 0.01 -0.04 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 6 7 0.08 -0.11 0.19 -0.01 0.02 -0.03 -0.00 0.01 -0.01 7 7 -0.03 0.01 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.02 -0.01 0.01 -0.03 -0.16 0.00 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 10 6 -0.05 -0.04 0.01 0.02 0.02 -0.01 0.00 0.00 -0.00 11 6 0.00 0.13 -0.15 -0.00 -0.06 0.08 0.00 -0.01 0.01 12 6 -0.03 -0.07 0.08 -0.02 0.04 -0.07 0.01 -0.02 -0.03 13 6 0.12 0.10 -0.03 0.15 0.02 0.09 -0.01 0.09 0.05 14 6 -0.02 -0.03 -0.03 -0.02 -0.04 -0.06 -0.01 -0.07 -0.02 15 6 -0.04 -0.01 0.06 -0.05 -0.02 0.09 -0.02 0.03 0.01 16 6 0.04 0.00 -0.05 0.05 0.02 -0.11 0.13 0.01 -0.08 17 6 0.02 -0.00 -0.01 -0.00 -0.01 0.02 0.08 -0.00 -0.06 18 6 0.00 -0.01 0.02 0.02 -0.03 0.07 -0.05 0.03 -0.07 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.00 0.01 0.05 -0.03 0.04 -0.08 0.05 -0.07 21 6 0.06 -0.03 -0.06 0.02 -0.01 -0.02 -0.03 0.01 0.03 22 6 -0.04 0.02 0.06 -0.01 0.01 -0.02 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 24 6 0.05 -0.02 -0.06 -0.02 0.01 -0.01 0.05 -0.03 0.01 25 6 -0.04 0.02 0.08 -0.02 0.00 0.03 0.02 -0.00 -0.04 26 6 -0.03 -0.03 -0.04 0.02 -0.08 0.10 -0.01 -0.03 0.02 27 6 0.01 -0.00 0.05 -0.06 0.07 -0.05 -0.00 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.01 0.02 -0.05 0.02 -0.05 0.07 0.00 -0.01 0.02 30 6 0.01 -0.01 0.02 -0.05 0.05 -0.06 -0.01 0.01 -0.01 31 6 -0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.04 0.18 -0.20 -0.00 -0.02 0.04 -0.00 -0.01 0.01 33 1 0.16 0.27 -0.23 -0.07 -0.13 0.11 -0.01 -0.02 0.02 34 1 -0.15 0.07 0.01 0.04 -0.02 -0.03 0.06 -0.07 -0.03 35 1 -0.06 -0.09 -0.02 0.03 0.00 -0.13 -0.15 -0.16 0.22 36 1 0.01 0.00 -0.01 -0.19 0.07 -0.08 0.69 -0.28 0.24 37 1 0.01 0.01 -0.21 0.00 0.02 -0.12 0.02 -0.06 0.21 38 1 -0.18 0.09 0.05 -0.07 0.04 -0.03 0.06 -0.03 0.06 39 1 0.01 0.02 -0.19 -0.04 0.03 -0.07 0.08 -0.05 0.10 40 1 -0.20 0.08 0.06 -0.10 0.06 0.02 0.10 -0.06 -0.04 41 1 -0.10 -0.11 0.11 0.06 0.04 -0.33 0.04 -0.01 -0.14 42 1 -0.01 0.05 -0.04 0.28 -0.17 0.07 0.05 -0.03 0.02 43 1 -0.06 -0.03 0.11 0.01 0.05 -0.17 0.02 0.01 -0.07 44 1 -0.02 -0.17 -0.21 -0.18 -0.11 0.09 -0.02 -0.05 -0.02 45 1 -0.26 0.06 0.09 0.23 -0.07 -0.08 0.01 -0.04 -0.04 46 1 0.05 0.08 -0.07 0.08 0.11 -0.10 0.01 0.11 0.11 47 1 0.01 -0.14 -0.21 0.01 -0.20 -0.29 0.02 -0.03 0.03 48 1 0.05 0.26 0.14 0.07 0.37 0.20 0.05 -0.03 -0.01 79 80 81 A A A Frequencies -- 1102.8093 1114.7443 1131.6417 Red. masses -- 2.8271 2.1883 2.0121 Frc consts -- 2.0258 1.6021 1.5182 IR Inten -- 33.2495 7.6331 3.6303 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 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.04 0.03 -0.02 0.03 -0.00 0.01 0.05 -0.04 0.01 5 7 0.01 -0.01 -0.00 0.02 -0.01 0.03 0.02 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.03 0.03 -0.01 -0.01 0.04 -0.05 0.04 -0.08 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 0.01 -0.01 -0.01 0.01 11 6 -0.00 0.01 -0.02 0.00 0.04 -0.05 0.00 0.04 -0.04 12 6 -0.02 0.03 0.05 0.00 -0.00 0.04 0.01 -0.04 0.00 13 6 0.16 -0.01 -0.09 -0.08 -0.06 -0.10 -0.10 0.09 -0.03 14 6 -0.04 -0.13 -0.06 -0.01 0.18 0.03 0.05 -0.08 0.08 15 6 0.01 0.12 -0.03 0.05 -0.11 0.02 -0.02 0.03 -0.05 16 6 -0.11 0.00 0.17 0.01 -0.04 -0.01 0.05 0.03 -0.07 17 6 -0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.02 0.05 18 6 -0.01 0.01 -0.04 -0.01 0.01 -0.00 0.03 -0.01 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 20 6 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.05 -0.03 0.01 21 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 22 6 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.02 24 6 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.04 0.02 -0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.04 26 6 0.03 -0.05 0.04 0.03 -0.01 0.05 0.00 -0.01 0.03 27 6 -0.07 0.05 -0.02 -0.06 0.04 -0.04 -0.01 0.02 -0.03 28 6 -0.02 0.00 0.03 -0.02 0.00 0.02 -0.02 0.01 0.01 29 6 0.04 -0.03 0.01 0.04 -0.03 0.02 0.02 -0.02 0.01 30 6 -0.06 0.04 -0.01 -0.05 0.03 -0.01 -0.03 0.02 -0.00 31 6 0.05 -0.03 0.01 0.05 -0.04 0.00 0.02 -0.02 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.03 33 1 0.02 0.02 -0.03 0.07 0.09 -0.08 0.06 0.09 -0.07 34 1 -0.22 0.12 0.01 -0.04 0.04 0.02 -0.06 0.01 0.02 35 1 0.02 -0.08 -0.16 -0.03 0.11 -0.09 -0.08 -0.12 0.42 36 1 0.10 -0.05 0.03 0.18 -0.05 0.06 -0.33 0.12 -0.10 37 1 0.01 -0.01 0.06 0.02 -0.02 0.06 -0.06 0.04 -0.15 38 1 0.03 -0.02 0.03 -0.02 0.01 0.00 0.08 -0.05 0.01 39 1 0.03 -0.02 0.03 0.03 -0.02 0.04 -0.08 0.06 -0.13 40 1 0.08 -0.04 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.04 41 1 -0.03 0.04 -0.11 0.04 0.09 -0.17 0.10 0.04 -0.23 42 1 0.49 -0.26 -0.02 0.46 -0.26 -0.00 0.33 -0.18 -0.00 43 1 -0.19 0.02 0.20 -0.17 0.02 0.20 -0.11 0.01 0.14 44 1 -0.02 -0.00 -0.02 0.14 0.17 0.02 0.13 0.13 0.01 45 1 -0.06 -0.03 0.03 -0.16 -0.08 -0.00 -0.17 -0.16 -0.06 46 1 -0.07 0.07 0.24 0.02 -0.26 -0.35 -0.01 0.13 0.23 47 1 0.04 0.15 0.28 -0.09 0.04 -0.19 0.06 -0.03 0.14 48 1 -0.03 -0.32 -0.16 -0.09 0.27 0.13 0.07 -0.22 -0.12 82 83 84 A A A Frequencies -- 1149.8988 1150.3623 1162.2336 Red. masses -- 1.4634 1.5348 2.0207 Frc consts -- 1.1401 1.1967 1.6082 IR Inten -- 14.5466 35.2664 24.3591 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 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 5 7 -0.01 0.01 -0.01 -0.02 0.02 -0.04 0.04 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.04 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.10 8 7 -0.01 -0.01 0.04 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.01 0.01 -0.00 0.11 -0.08 0.17 11 6 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.08 0.03 -0.10 12 6 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.01 13 6 0.01 -0.02 0.01 -0.01 -0.02 0.06 -0.01 0.02 0.01 14 6 -0.02 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.01 15 6 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 16 6 0.01 -0.01 0.00 0.03 0.01 -0.04 -0.01 -0.00 0.01 17 6 0.01 -0.01 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 0.01 -0.00 -0.07 0.01 -0.01 0.02 -0.00 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.01 0.01 -0.02 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.02 0.07 -0.01 0.00 -0.01 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.03 -0.11 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.01 0.06 -0.02 -0.04 0.01 -0.00 -0.01 29 6 0.01 -0.00 -0.01 0.05 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 -0.00 0.01 -0.04 0.00 0.05 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 32 1 0.01 0.02 -0.01 0.02 0.03 -0.03 -0.04 -0.47 0.55 33 1 -0.02 -0.03 0.02 -0.06 -0.09 0.07 -0.50 -0.33 0.06 34 1 0.05 -0.02 -0.01 0.14 -0.07 -0.02 0.02 -0.01 0.00 35 1 -0.01 0.01 -0.06 -0.04 -0.02 0.08 0.03 0.01 -0.05 36 1 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 37 1 -0.19 0.11 -0.33 0.04 -0.02 0.05 -0.00 0.00 0.00 38 1 0.40 -0.22 0.15 -0.08 0.04 -0.04 0.00 -0.00 0.00 39 1 -0.19 0.14 -0.42 0.03 -0.03 0.08 0.00 -0.00 -0.00 40 1 0.45 -0.25 0.14 -0.11 0.06 -0.03 0.01 -0.00 0.00 41 1 -0.06 -0.01 0.10 -0.24 -0.01 0.36 -0.03 -0.01 0.04 42 1 0.03 -0.01 -0.01 0.34 -0.17 -0.06 -0.01 0.00 0.00 43 1 -0.05 -0.01 0.09 -0.34 -0.04 0.56 -0.02 -0.00 0.03 44 1 -0.04 -0.05 -0.01 -0.09 -0.14 -0.04 -0.06 -0.05 0.00 45 1 0.05 0.06 0.02 0.14 0.18 0.06 -0.05 -0.05 -0.02 46 1 0.00 -0.04 -0.06 -0.02 -0.03 0.01 0.01 0.03 -0.00 47 1 -0.02 0.01 -0.03 -0.00 0.04 0.05 0.01 -0.04 -0.04 48 1 -0.02 0.05 0.03 -0.02 -0.03 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1176.4812 1194.0176 1207.4197 Red. masses -- 2.6280 2.4327 1.8391 Frc consts -- 2.1431 2.0434 1.5797 IR Inten -- 10.4149 97.4721 4.6568 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 0.02 -0.00 -0.01 -0.08 0.03 0.04 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.02 -0.04 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 -0.02 0.01 -0.05 0.03 -0.02 0.04 0.01 -0.01 0.01 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 8 7 -0.07 0.03 -0.03 -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 0.05 -0.03 0.05 10 6 0.03 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 -0.02 0.01 0.01 0.03 -0.03 0.00 0.01 -0.01 12 6 -0.02 0.04 0.06 -0.01 0.02 0.01 -0.00 0.00 -0.01 13 6 0.14 -0.13 -0.11 0.04 -0.02 -0.03 0.01 -0.00 0.01 14 6 -0.11 0.02 0.13 -0.03 -0.02 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.01 -0.02 -0.00 0.00 -0.00 16 6 0.09 0.01 -0.09 0.03 0.01 -0.03 -0.01 0.00 0.00 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.04 0.02 -0.02 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.04 -0.02 0.04 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.02 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.03 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.15 0.09 -0.13 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 25 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.07 26 6 0.01 0.00 0.03 0.07 -0.05 0.04 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.08 0.04 -0.01 0.01 -0.00 0.00 28 6 -0.05 0.01 0.03 0.10 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.02 -0.02 -0.01 0.06 0.00 0.00 -0.01 30 6 0.01 -0.00 -0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.01 31 6 -0.05 0.01 0.03 0.20 -0.07 -0.10 -0.02 0.01 0.01 32 1 0.01 -0.03 0.06 -0.02 -0.01 -0.00 -0.01 -0.02 0.02 33 1 -0.15 -0.14 0.06 0.07 0.08 -0.06 0.03 0.03 -0.02 34 1 -0.19 0.09 0.00 0.01 0.01 -0.00 0.03 -0.02 -0.00 35 1 -0.25 -0.07 0.39 -0.02 0.02 0.12 0.02 0.02 -0.03 36 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.27 -0.12 0.13 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.02 -0.04 0.04 -0.31 38 1 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.55 -0.29 0.04 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.11 0.49 40 1 -0.05 0.02 0.01 -0.03 0.01 0.00 -0.21 0.10 0.04 41 1 0.10 0.01 -0.11 -0.40 0.02 0.54 0.01 -0.00 -0.00 42 1 -0.02 0.01 -0.02 -0.48 0.23 0.09 0.03 -0.01 -0.01 43 1 0.13 0.02 -0.21 0.01 0.03 -0.09 -0.00 -0.00 0.00 44 1 -0.12 -0.14 -0.07 0.04 0.09 0.04 0.01 0.04 0.03 45 1 0.08 0.20 0.12 -0.07 -0.20 -0.07 -0.02 -0.05 -0.03 46 1 -0.12 -0.32 -0.05 -0.04 -0.08 0.02 -0.00 0.00 0.00 47 1 -0.06 0.30 0.25 -0.00 0.08 0.08 0.00 -0.00 0.00 48 1 -0.19 -0.17 -0.10 -0.05 -0.07 -0.04 0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 1216.7163 1224.9736 1230.7088 Red. masses -- 1.9885 1.7564 1.7907 Frc consts -- 1.7344 1.5528 1.5980 IR Inten -- 26.8449 0.5756 13.2440 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 0.00 -0.00 0.00 2 9 -0.04 0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 3 9 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.05 -0.02 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 5 7 -0.04 0.06 -0.09 0.00 0.02 -0.01 -0.12 -0.04 -0.04 6 7 0.00 -0.03 0.03 -0.01 -0.01 0.00 0.10 0.04 0.02 7 7 0.05 0.01 0.03 0.01 -0.00 0.01 -0.06 0.03 -0.08 8 7 0.00 -0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 10 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.02 0.01 11 6 -0.02 -0.05 0.05 -0.00 -0.00 0.00 0.01 -0.06 0.08 12 6 0.03 -0.03 0.04 0.00 -0.01 0.01 0.07 0.03 0.01 13 6 -0.09 0.05 -0.08 -0.03 0.02 -0.01 -0.02 0.01 -0.02 14 6 0.05 0.02 -0.01 0.02 -0.01 0.02 0.01 -0.00 -0.00 15 6 -0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.00 0.01 17 6 0.01 -0.01 0.01 -0.09 0.04 -0.05 -0.01 0.00 -0.00 18 6 0.01 0.00 -0.02 -0.06 0.01 0.03 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.01 -0.02 0.08 -0.05 0.10 0.01 -0.00 0.01 21 6 -0.00 0.00 -0.01 0.04 -0.02 0.03 0.00 -0.00 0.00 22 6 0.01 -0.01 0.01 -0.04 0.02 -0.05 -0.00 0.00 -0.00 23 6 -0.01 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.00 -0.00 24 6 0.01 -0.01 0.01 -0.06 0.04 -0.05 -0.00 0.00 -0.00 25 6 -0.02 0.01 0.00 0.06 -0.04 0.04 0.01 -0.00 0.00 26 6 -0.02 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 27 6 -0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 28 6 -0.02 -0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.01 29 6 -0.03 -0.00 0.04 -0.01 -0.00 0.01 -0.01 -0.00 0.01 30 6 0.03 -0.00 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.01 31 6 0.11 -0.04 -0.06 0.02 -0.01 -0.02 0.03 -0.01 -0.02 32 1 0.10 0.20 -0.18 0.04 0.07 -0.07 -0.18 -0.42 0.39 33 1 -0.29 -0.30 0.16 -0.10 -0.09 0.04 0.54 0.39 -0.12 34 1 -0.29 0.13 0.04 -0.09 0.05 0.02 -0.11 0.06 0.01 35 1 -0.02 -0.07 0.02 0.04 0.01 -0.02 -0.01 -0.03 -0.00 36 1 -0.13 0.06 -0.06 0.51 -0.23 0.25 0.04 -0.02 0.02 37 1 -0.01 0.01 -0.04 0.09 -0.06 0.15 0.01 -0.01 0.01 38 1 0.14 -0.08 0.03 -0.31 0.18 -0.10 -0.02 0.01 -0.01 39 1 0.06 -0.05 0.16 -0.18 0.13 -0.39 -0.01 0.01 -0.02 40 1 -0.09 0.03 -0.01 0.29 -0.16 0.08 0.02 -0.02 0.01 41 1 0.07 0.03 -0.17 0.03 0.01 -0.06 0.02 0.01 -0.05 42 1 -0.13 0.05 0.06 -0.03 0.01 0.01 -0.05 0.02 0.02 43 1 -0.02 -0.02 0.07 -0.02 -0.01 0.05 -0.02 -0.01 0.05 44 1 -0.07 -0.27 -0.24 -0.01 -0.04 -0.04 0.01 -0.08 -0.07 45 1 0.10 0.41 0.20 0.00 0.05 0.03 0.12 0.22 0.08 46 1 0.03 0.07 0.01 0.00 0.03 0.03 0.00 0.02 0.01 47 1 0.01 -0.06 -0.05 0.01 -0.02 0.01 0.00 -0.01 -0.00 48 1 0.05 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.00 -0.00 91 92 93 A A A Frequencies -- 1236.9193 1262.1685 1276.8559 Red. masses -- 1.8905 1.7490 3.7588 Frc consts -- 1.7042 1.6416 3.6107 IR Inten -- 0.8980 4.8974 36.7721 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 3 9 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.11 0.04 0.06 4 8 -0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.00 -0.02 5 7 0.00 -0.00 0.00 0.04 -0.01 0.03 -0.01 0.00 -0.01 6 7 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 8 7 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 9 7 0.05 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 13 6 0.01 -0.01 0.00 0.06 -0.03 0.05 0.01 0.00 -0.05 14 6 -0.01 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.01 -0.00 15 6 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 16 6 0.01 -0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 17 6 0.06 -0.03 0.03 0.01 -0.00 0.00 0.01 -0.00 -0.00 18 6 0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.07 0.04 -0.06 -0.01 0.01 -0.01 -0.01 0.01 -0.00 21 6 0.07 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 22 6 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.13 0.08 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.01 -0.01 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 0.00 -0.07 0.06 -0.05 -0.11 -0.02 0.19 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.01 28 6 0.00 0.00 -0.00 -0.02 -0.02 0.07 0.29 -0.12 -0.10 29 6 0.00 0.00 -0.00 0.01 -0.02 0.04 0.10 -0.03 -0.07 30 6 -0.00 0.00 0.00 0.07 -0.04 0.00 -0.11 0.08 -0.05 31 6 -0.01 0.00 0.01 0.04 0.04 -0.14 -0.10 0.03 0.06 32 1 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 33 1 0.01 0.01 -0.00 0.03 0.04 -0.03 -0.02 -0.01 0.01 34 1 0.04 -0.01 -0.00 0.06 -0.03 -0.00 -0.35 0.17 0.03 35 1 -0.03 -0.02 0.03 0.08 0.13 -0.01 -0.01 -0.00 0.00 36 1 -0.37 0.15 -0.19 -0.03 0.01 -0.02 0.01 0.00 -0.00 37 1 0.26 -0.16 0.56 0.00 -0.00 0.01 -0.00 0.00 -0.01 38 1 -0.10 0.05 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 39 1 0.03 -0.02 0.05 0.01 -0.01 0.02 0.01 -0.00 0.01 40 1 0.46 -0.25 0.13 0.02 -0.01 0.00 0.02 -0.02 0.00 41 1 -0.02 -0.00 0.03 0.30 0.03 -0.50 0.28 -0.01 -0.36 42 1 0.01 -0.01 -0.00 -0.30 0.14 0.06 -0.38 0.24 -0.06 43 1 0.01 0.01 -0.03 -0.26 -0.09 0.58 -0.33 0.07 0.29 44 1 -0.00 0.00 0.01 -0.03 0.03 0.06 0.01 0.01 -0.01 45 1 -0.00 -0.01 -0.00 0.01 -0.12 -0.06 -0.02 0.02 0.01 46 1 0.00 -0.01 -0.01 -0.02 -0.06 -0.01 0.01 0.00 -0.00 47 1 -0.01 0.01 -0.01 -0.01 0.05 0.03 -0.01 0.01 0.01 48 1 -0.01 0.01 0.01 -0.05 -0.01 -0.00 0.00 0.01 0.00 94 95 96 A A A Frequencies -- 1302.2195 1307.2195 1324.7404 Red. masses -- 5.7338 3.0061 1.7010 Frc consts -- 5.7287 3.0266 1.7588 IR Inten -- 14.7633 32.6152 0.9363 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 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 7 0.00 -0.00 0.00 -0.10 -0.05 0.00 -0.01 0.01 -0.01 6 7 -0.01 -0.00 -0.00 -0.16 -0.07 -0.02 0.01 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.08 -0.15 0.01 -0.00 0.01 8 7 0.02 0.04 -0.15 0.00 -0.00 0.00 0.01 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.01 -0.00 0.01 0.22 -0.03 0.18 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.05 -0.01 -0.01 0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 -0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.03 14 6 -0.00 -0.03 0.04 -0.01 -0.01 -0.00 -0.07 -0.08 -0.05 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 -0.03 0.00 0.00 -0.00 0.00 0.01 0.00 17 6 0.14 -0.02 -0.05 -0.00 0.00 0.00 0.01 0.00 -0.01 18 6 -0.09 -0.07 0.29 0.00 0.00 -0.00 -0.01 -0.01 0.04 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 20 6 -0.28 0.13 0.18 0.00 -0.00 -0.00 0.01 0.00 -0.03 21 6 -0.02 0.03 -0.19 0.00 -0.00 0.00 0.01 -0.01 0.03 22 6 0.14 -0.08 0.02 -0.00 0.00 -0.00 -0.03 0.01 0.01 23 6 -0.11 0.04 0.18 0.00 -0.00 -0.00 0.05 -0.02 -0.06 24 6 0.04 -0.00 -0.15 -0.00 -0.00 0.00 0.01 -0.01 0.03 25 6 0.10 -0.05 -0.05 -0.00 0.00 0.00 -0.04 0.02 -0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.01 27 6 0.01 0.00 -0.01 -0.00 0.00 0.00 0.04 0.00 -0.06 28 6 -0.01 0.01 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 -0.04 0.06 32 1 0.01 0.02 -0.01 0.49 0.55 -0.36 -0.02 -0.02 0.01 33 1 0.01 0.01 -0.00 0.25 0.16 -0.03 -0.03 -0.02 0.01 34 1 -0.12 0.08 0.03 0.02 -0.01 -0.00 -0.20 0.10 0.03 35 1 0.07 0.06 0.00 0.04 0.07 0.02 0.40 0.68 0.26 36 1 0.12 -0.01 -0.07 -0.00 -0.00 -0.00 0.05 -0.02 0.00 37 1 -0.07 0.06 -0.36 0.00 -0.00 0.01 -0.03 0.02 -0.08 38 1 0.13 -0.06 0.02 -0.00 0.00 0.00 -0.06 0.03 0.01 39 1 0.14 -0.09 0.14 -0.00 0.00 -0.00 0.03 -0.03 0.12 40 1 0.48 -0.25 0.00 -0.01 0.00 0.00 0.10 -0.06 0.02 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 0.13 -0.06 -0.01 43 1 0.03 -0.00 -0.04 -0.01 -0.00 0.01 0.03 0.00 -0.05 44 1 0.01 0.03 0.02 0.16 0.18 0.06 0.09 0.13 0.08 45 1 0.01 0.02 0.00 0.02 0.01 -0.01 0.00 0.07 0.02 46 1 -0.01 -0.01 0.05 -0.00 -0.02 -0.01 -0.01 -0.14 -0.07 47 1 0.00 0.02 0.04 -0.00 0.02 0.00 -0.06 0.15 0.01 48 1 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1327.7597 1333.9895 1348.2154 Red. masses -- 2.1822 4.7285 2.2871 Frc consts -- 2.2666 4.9577 2.4494 IR Inten -- 12.0821 1.1568 2.7320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 -0.00 -0.02 5 7 -0.02 0.00 -0.01 0.09 -0.01 0.06 0.14 0.02 0.07 6 7 0.01 0.00 0.01 -0.04 0.00 -0.03 -0.03 0.02 -0.05 7 7 0.01 0.00 0.01 -0.07 -0.01 -0.03 -0.11 -0.03 -0.04 8 7 -0.01 -0.02 0.06 -0.00 -0.00 0.01 0.01 0.01 -0.05 9 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.03 0.02 11 6 -0.01 -0.01 0.00 0.05 0.02 0.00 0.10 0.03 0.03 12 6 0.00 -0.01 -0.00 -0.03 0.03 -0.01 -0.06 -0.01 -0.03 13 6 -0.00 0.02 0.00 0.04 -0.06 0.00 -0.03 0.01 0.01 14 6 -0.04 -0.04 -0.04 0.03 0.06 0.05 -0.00 -0.01 -0.00 15 6 0.03 -0.01 0.02 -0.04 0.01 -0.02 0.01 -0.01 -0.00 16 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 17 6 -0.03 -0.00 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.03 18 6 0.05 0.03 -0.13 0.01 0.00 -0.01 -0.02 -0.02 0.10 19 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.01 -0.01 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.09 21 6 -0.02 0.02 -0.07 -0.00 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.06 -0.03 -0.03 0.00 -0.00 -0.00 -0.05 0.03 0.00 23 6 -0.12 0.05 0.16 -0.02 0.01 0.02 -0.01 0.01 0.02 24 6 -0.01 0.01 -0.07 0.00 -0.00 -0.00 0.03 -0.02 0.05 25 6 0.10 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 26 6 -0.01 0.00 -0.00 -0.19 0.12 -0.03 0.03 -0.02 0.01 27 6 0.01 0.00 -0.01 0.10 0.02 -0.19 -0.01 -0.01 0.03 28 6 0.01 -0.01 0.01 0.07 -0.12 0.19 -0.02 0.03 -0.05 29 6 -0.01 0.01 -0.00 -0.18 0.10 -0.01 0.03 -0.02 0.00 30 6 0.00 0.00 -0.01 0.09 0.02 -0.17 -0.02 -0.01 0.04 31 6 0.00 -0.01 0.01 0.09 -0.13 0.19 -0.01 0.02 -0.03 32 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.02 -0.02 33 1 -0.02 -0.02 0.01 0.11 0.07 -0.02 0.13 0.05 0.03 34 1 -0.02 -0.00 -0.00 0.03 -0.02 0.01 -0.32 0.16 0.03 35 1 0.16 0.33 0.22 -0.24 -0.47 -0.31 0.08 0.11 0.01 36 1 -0.14 0.04 -0.02 -0.02 0.01 -0.00 0.08 -0.03 0.00 37 1 0.13 -0.10 0.37 0.03 -0.02 0.10 0.09 -0.07 0.27 38 1 0.27 -0.14 0.00 0.08 -0.04 0.01 0.31 -0.17 0.06 39 1 -0.12 0.11 -0.41 -0.03 0.02 -0.09 -0.07 0.06 -0.26 40 1 -0.40 0.20 -0.07 -0.09 0.05 -0.01 -0.17 0.09 -0.03 41 1 -0.01 -0.00 0.01 -0.07 0.01 0.09 -0.01 -0.01 0.03 42 1 0.02 -0.01 -0.00 0.16 -0.07 -0.04 0.04 -0.02 0.00 43 1 0.01 0.00 -0.01 -0.04 0.01 0.04 0.04 -0.00 -0.06 44 1 0.06 0.07 0.03 -0.24 -0.27 -0.06 -0.31 -0.37 -0.08 45 1 -0.02 0.01 0.00 0.12 0.04 0.01 0.22 0.28 0.11 46 1 0.00 -0.07 -0.06 -0.01 0.08 0.06 0.01 -0.00 0.00 47 1 -0.04 0.08 -0.01 0.05 -0.11 0.01 -0.02 0.03 0.01 48 1 -0.07 0.05 0.03 0.09 -0.06 -0.04 -0.02 0.02 0.01 100 101 102 A A A Frequencies -- 1350.7400 1386.3252 1391.1675 Red. masses -- 2.1907 1.4567 3.1599 Frc consts -- 2.3549 1.6495 3.6031 IR Inten -- 7.4788 18.2465 7.0704 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 -0.01 0.00 0.02 -0.02 -0.00 0.01 5 7 -0.10 -0.02 -0.04 -0.02 -0.01 -0.03 -0.04 0.06 -0.10 6 7 0.02 -0.01 0.03 0.02 0.02 -0.01 0.13 0.12 -0.05 7 7 0.08 0.02 0.03 -0.01 -0.00 -0.01 -0.11 -0.03 -0.04 8 7 0.01 0.02 -0.07 0.00 0.01 -0.04 -0.00 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.02 0.03 -0.02 -0.02 -0.02 0.02 -0.16 -0.16 0.09 11 6 -0.07 -0.02 -0.03 0.03 0.00 0.02 0.20 0.03 0.09 12 6 0.04 0.00 0.01 0.05 0.09 0.05 -0.02 -0.06 0.02 13 6 0.02 -0.01 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 14 6 0.00 0.00 0.04 0.03 0.00 -0.10 -0.01 -0.00 0.05 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.00 0.02 -0.01 16 6 0.00 -0.00 -0.01 -0.04 -0.00 0.06 0.01 0.00 -0.02 17 6 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.04 -0.04 0.16 -0.01 -0.01 0.04 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.03 0.00 -0.13 -0.00 0.00 -0.01 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 -0.07 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 23 6 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.04 -0.03 0.07 0.01 -0.01 0.01 -0.00 0.00 -0.00 25 6 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 27 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 28 6 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.01 0.02 29 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 31 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 32 1 0.01 -0.01 0.02 0.01 0.06 -0.06 -0.01 0.23 -0.30 33 1 -0.09 -0.03 -0.03 -0.04 -0.07 0.05 -0.21 -0.34 0.28 34 1 0.08 -0.04 -0.00 0.29 -0.13 -0.02 0.16 -0.08 -0.01 35 1 0.00 -0.12 -0.25 -0.15 0.03 0.55 0.05 -0.02 -0.22 36 1 0.12 -0.04 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 37 1 0.12 -0.09 0.35 0.01 -0.00 0.01 0.00 -0.00 0.00 38 1 0.42 -0.23 0.08 0.06 -0.03 0.01 0.00 -0.00 0.00 39 1 -0.09 0.08 -0.34 -0.01 0.01 -0.05 0.00 -0.00 0.00 40 1 -0.21 0.12 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.01 -0.03 42 1 -0.01 0.00 0.00 -0.04 0.02 -0.00 -0.05 0.03 -0.00 43 1 -0.01 -0.00 0.03 -0.02 0.00 0.02 -0.02 0.00 0.02 44 1 0.24 0.30 0.08 -0.18 -0.36 -0.27 0.27 0.40 0.19 45 1 -0.15 -0.18 -0.07 -0.18 -0.43 -0.15 -0.24 -0.08 -0.01 46 1 -0.02 0.02 0.05 0.04 -0.01 -0.09 -0.05 -0.04 0.02 47 1 0.03 -0.05 0.03 -0.05 0.06 -0.08 0.05 -0.06 0.00 48 1 0.02 -0.04 -0.03 -0.02 0.02 0.04 -0.00 -0.06 -0.03 103 104 105 A A A Frequencies -- 1392.7472 1413.6037 1429.3607 Red. masses -- 1.4627 1.2135 2.1334 Frc consts -- 1.6717 1.4287 2.5681 IR Inten -- 10.0505 7.3400 6.0357 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 -0.01 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 -0.03 -0.01 0.04 5 7 0.02 0.02 0.01 0.00 0.00 -0.00 0.05 0.04 -0.02 6 7 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 7 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 8 7 -0.00 0.01 -0.04 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 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.02 11 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.03 12 6 -0.06 -0.09 -0.04 -0.01 -0.01 -0.00 -0.02 -0.02 0.03 13 6 0.04 -0.00 -0.00 0.02 -0.01 0.00 -0.04 0.07 -0.09 14 6 0.04 0.03 -0.09 0.01 0.01 -0.01 -0.03 -0.04 0.06 15 6 0.00 0.01 0.04 -0.00 -0.10 -0.07 0.01 0.01 -0.01 16 6 -0.03 -0.01 0.06 -0.02 0.00 0.00 0.01 -0.00 -0.02 17 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 18 6 -0.01 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 0.01 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 22 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 26 6 0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.08 -0.02 -0.06 27 6 -0.03 0.02 0.00 -0.01 0.01 -0.00 -0.09 0.04 0.01 28 6 0.01 -0.02 0.04 -0.00 -0.01 0.02 0.02 -0.06 0.12 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.01 -0.07 30 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.07 0.04 -0.00 31 6 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.03 0.09 32 1 -0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.02 -0.07 0.08 33 1 0.04 0.04 -0.02 -0.00 -0.00 0.00 0.10 0.07 -0.02 34 1 0.17 -0.08 -0.01 0.01 -0.02 -0.01 0.55 -0.28 -0.04 35 1 -0.29 -0.18 0.51 -0.07 -0.06 0.09 0.28 0.25 -0.30 36 1 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 37 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 38 1 0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 39 1 -0.01 0.01 -0.03 -0.00 0.00 -0.01 -0.00 0.01 -0.03 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 41 1 -0.00 0.01 -0.06 -0.01 0.00 -0.01 0.04 0.06 -0.22 42 1 -0.11 0.06 -0.01 -0.03 0.02 -0.00 -0.26 0.17 -0.06 43 1 -0.04 0.01 0.02 -0.01 0.00 0.01 -0.02 0.05 -0.10 44 1 0.20 0.37 0.21 0.04 0.07 0.04 -0.05 -0.14 -0.18 45 1 0.22 0.40 0.16 0.02 0.04 0.02 0.07 0.08 0.07 46 1 0.01 -0.05 -0.16 0.22 0.38 0.39 -0.04 -0.04 0.09 47 1 0.00 -0.04 -0.15 -0.22 0.36 0.37 0.03 -0.01 0.02 48 1 0.01 -0.08 0.00 0.00 0.53 0.13 -0.07 0.01 -0.01 106 107 108 A A A Frequencies -- 1441.8239 1452.8884 1473.0372 Red. masses -- 2.8627 3.1512 2.2256 Frc consts -- 3.5063 3.9192 2.8452 IR Inten -- 14.0091 32.6309 88.1152 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 -0.01 -0.00 0.02 -0.01 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.03 -0.00 0.04 5 7 -0.00 -0.00 -0.00 0.11 0.16 -0.10 -0.08 -0.13 0.10 6 7 -0.00 0.00 -0.00 -0.04 -0.06 0.04 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.05 -0.00 -0.03 0.04 0.00 0.02 8 7 -0.00 0.01 -0.04 0.00 0.00 -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 0.03 0.04 -0.03 -0.03 -0.04 0.03 11 6 0.00 0.00 -0.00 -0.02 -0.09 0.09 0.01 0.07 -0.08 12 6 0.00 0.00 0.00 -0.08 -0.06 0.06 0.02 0.01 -0.03 13 6 -0.01 0.00 0.00 0.03 0.03 -0.09 0.02 0.06 -0.12 14 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 18 6 0.03 -0.03 0.09 -0.00 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.01 -0.11 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.13 0.08 -0.11 -0.01 0.00 -0.01 -0.00 0.00 0.00 22 6 0.09 -0.06 0.13 0.00 -0.00 0.01 0.00 -0.00 0.00 23 6 0.07 -0.03 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.07 -0.09 -0.01 0.00 -0.00 -0.01 0.00 0.00 25 6 0.10 -0.06 0.12 0.01 -0.00 0.01 0.01 -0.01 0.00 26 6 0.02 -0.00 -0.02 -0.11 0.01 0.12 -0.06 0.00 0.08 27 6 -0.01 0.01 -0.00 0.08 -0.05 0.01 0.04 -0.02 0.01 28 6 0.00 -0.01 0.02 0.00 0.05 -0.14 0.01 0.03 -0.08 29 6 0.01 -0.00 -0.01 -0.08 0.02 0.07 -0.04 0.01 0.03 30 6 -0.01 0.01 -0.00 0.06 -0.03 -0.01 0.03 -0.01 -0.01 31 6 -0.00 -0.00 0.01 0.00 0.03 -0.07 0.00 0.01 -0.03 32 1 0.00 0.00 -0.00 -0.04 -0.14 0.14 0.03 0.10 -0.11 33 1 -0.00 -0.00 0.00 0.22 0.11 0.02 -0.15 -0.06 -0.04 34 1 0.01 -0.00 0.00 0.44 -0.22 -0.03 0.57 -0.29 -0.04 35 1 -0.00 0.00 0.02 0.03 0.03 -0.01 0.10 0.10 -0.07 36 1 0.09 -0.04 0.05 0.01 -0.00 0.00 -0.00 0.00 -0.02 37 1 0.06 -0.08 0.51 0.01 -0.01 0.04 -0.00 0.00 0.01 38 1 -0.33 0.17 0.09 -0.01 0.01 0.01 -0.02 0.01 -0.00 39 1 0.05 -0.07 0.48 0.00 -0.00 0.03 -0.01 0.00 0.00 40 1 -0.36 0.18 0.06 -0.02 0.02 0.00 -0.03 0.02 -0.00 41 1 0.00 0.01 -0.03 0.03 -0.06 0.12 0.04 -0.03 0.02 42 1 -0.05 0.03 -0.01 0.26 -0.17 0.05 0.13 -0.08 0.03 43 1 -0.01 0.01 -0.01 0.02 -0.04 0.08 0.01 -0.02 0.03 44 1 -0.01 -0.01 -0.01 0.26 0.22 -0.35 -0.11 -0.14 -0.00 45 1 -0.00 -0.01 -0.00 0.14 -0.28 -0.00 0.30 0.46 0.16 46 1 0.01 0.01 0.00 -0.00 0.00 0.04 -0.01 0.00 0.10 47 1 -0.01 0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.02 48 1 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.10 0.05 0.01 109 110 111 A A A Frequencies -- 1493.5365 1496.2963 1500.1066 Red. masses -- 1.2256 1.1653 1.2747 Frc consts -- 1.6108 1.5372 1.6900 IR Inten -- 5.4093 5.5696 6.9455 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.03 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 7 7 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.02 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 11 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.06 0.01 0.03 0.02 -0.00 -0.01 -0.00 0.00 0.00 13 6 -0.01 -0.00 0.03 -0.00 0.01 -0.01 0.00 0.01 -0.01 14 6 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 -0.00 15 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.05 -0.01 0.01 16 6 -0.02 0.02 -0.03 -0.04 0.02 -0.03 0.04 -0.03 0.05 17 6 -0.02 0.01 0.00 -0.04 0.01 -0.00 0.06 -0.02 -0.00 18 6 0.03 -0.01 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.01 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.02 22 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 23 6 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.03 24 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.02 25 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.04 -0.02 0.00 26 6 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 28 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 29 6 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 30 6 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 32 1 0.01 0.06 -0.06 -0.00 -0.01 0.01 0.00 0.01 -0.01 33 1 -0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.10 0.07 0.02 0.06 -0.02 0.00 0.01 -0.00 0.00 35 1 -0.02 -0.01 0.04 -0.03 0.04 0.13 0.05 0.08 -0.06 36 1 0.02 -0.01 0.03 0.04 -0.03 0.05 -0.06 0.04 -0.07 37 1 0.01 -0.01 0.02 0.02 -0.02 0.05 -0.03 0.03 -0.07 38 1 0.03 -0.02 0.01 0.06 -0.03 0.02 -0.09 0.05 -0.02 39 1 0.02 -0.01 0.02 0.03 -0.02 0.05 -0.05 0.03 -0.08 40 1 0.04 -0.02 0.01 0.07 -0.04 0.01 -0.11 0.06 -0.02 41 1 0.02 0.01 -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 0.01 -0.06 -0.02 -0.00 0.04 0.00 0.00 -0.00 44 1 0.25 0.16 -0.58 -0.08 -0.06 0.14 0.01 0.00 -0.04 45 1 0.64 -0.24 0.01 -0.15 0.09 0.01 0.04 -0.01 0.00 46 1 -0.06 -0.09 -0.01 -0.30 -0.39 0.04 0.13 0.06 -0.51 47 1 0.07 -0.08 0.10 0.33 -0.35 0.44 -0.03 0.12 0.43 48 1 0.08 0.06 0.02 0.28 0.35 0.08 0.66 -0.05 -0.00 112 113 114 A A A Frequencies -- 1503.9928 1514.5424 1539.8098 Red. masses -- 1.8479 2.9917 5.1326 Frc consts -- 2.4628 4.0432 7.1701 IR Inten -- 10.1332 173.4825 38.4329 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 -0.03 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.09 0.05 0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.07 -0.06 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 0.08 -0.02 8 7 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.17 0.10 -0.13 9 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.15 0.11 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.20 -0.12 0.02 12 6 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 0.00 0.01 -0.02 0.03 -0.02 0.02 0.00 -0.00 0.01 14 6 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.05 15 6 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.03 0.03 -0.07 -0.00 0.00 0.01 0.20 -0.14 0.23 17 6 -0.12 0.03 0.01 -0.00 0.00 -0.00 -0.08 0.02 0.00 18 6 0.16 -0.05 0.02 0.00 -0.00 0.00 0.09 -0.02 -0.03 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.00 21 6 0.00 0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.01 22 6 -0.04 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 23 6 0.02 -0.02 0.06 0.00 -0.00 0.00 -0.01 -0.00 0.09 24 6 0.02 -0.01 -0.06 0.00 0.00 -0.00 0.01 0.00 -0.09 25 6 -0.08 0.04 -0.01 -0.00 0.00 0.00 -0.07 0.03 0.02 26 6 -0.00 0.00 0.01 -0.10 0.10 -0.11 0.00 -0.01 0.00 27 6 0.00 -0.00 0.00 -0.06 -0.02 0.14 0.00 0.00 -0.01 28 6 0.00 0.00 -0.00 0.14 -0.05 -0.06 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.05 0.06 -0.08 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 -0.10 -0.02 0.19 0.01 -0.00 -0.01 31 6 0.00 -0.00 -0.00 0.17 -0.07 -0.05 -0.01 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.07 0.29 -0.31 33 1 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.27 0.30 -0.18 34 1 0.10 -0.05 -0.00 0.08 -0.04 0.00 -0.05 0.04 -0.00 35 1 0.03 0.03 -0.00 -0.06 -0.05 0.06 0.07 0.06 -0.27 36 1 0.10 -0.07 0.14 0.00 -0.00 0.00 -0.02 -0.02 0.05 37 1 0.07 -0.05 0.14 0.00 -0.00 0.00 0.01 -0.01 0.01 38 1 0.19 -0.10 0.04 0.00 -0.00 0.00 0.09 -0.05 -0.01 39 1 0.10 -0.07 0.16 0.00 -0.00 0.00 0.10 -0.07 0.16 40 1 0.24 -0.12 0.05 0.00 -0.00 0.00 0.17 -0.10 0.06 41 1 0.00 -0.00 0.00 0.27 0.01 -0.40 -0.01 -0.00 0.02 42 1 0.00 -0.00 0.00 0.33 -0.13 -0.12 -0.01 0.00 0.00 43 1 -0.00 -0.00 0.01 0.31 0.03 -0.50 -0.01 -0.00 0.02 44 1 -0.04 -0.03 0.07 -0.05 0.00 0.19 -0.08 -0.08 0.02 45 1 -0.06 0.08 0.02 -0.18 0.04 -0.01 -0.06 -0.04 -0.03 46 1 0.28 0.27 -0.43 -0.02 -0.02 0.01 -0.07 -0.06 0.13 47 1 -0.22 0.30 0.01 0.02 -0.02 0.06 0.06 -0.07 0.06 48 1 0.31 -0.30 -0.07 0.04 0.05 0.01 -0.04 0.16 0.04 115 116 117 A A A Frequencies -- 1540.7640 1557.2469 1594.2880 Red. masses -- 4.5894 3.5074 6.7528 Frc consts -- 6.4192 5.0113 10.1127 IR Inten -- 63.6701 6.6552 0.5142 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 -0.11 -0.05 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.08 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.13 -0.09 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.14 0.08 -0.11 -0.02 0.01 -0.02 -0.07 0.04 -0.04 9 7 -0.01 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.11 0.16 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.22 0.14 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.16 -0.11 0.19 0.01 -0.00 -0.01 0.07 -0.04 0.06 17 6 -0.07 0.02 0.00 -0.14 0.04 0.00 -0.08 0.02 0.02 18 6 0.07 -0.01 -0.03 0.23 -0.09 0.07 0.14 -0.04 -0.05 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.03 -0.02 -0.00 -0.14 0.08 -0.14 -0.24 0.09 0.28 21 6 0.00 -0.00 0.01 -0.00 -0.01 0.14 0.07 -0.02 -0.22 22 6 -0.00 0.00 -0.02 0.15 -0.07 -0.02 -0.20 0.10 0.10 23 6 -0.01 -0.00 0.07 -0.13 0.07 -0.06 0.19 -0.07 -0.25 24 6 0.01 0.00 -0.07 0.04 -0.03 0.11 -0.05 0.00 0.23 25 6 -0.05 0.03 0.02 0.06 -0.03 -0.02 0.20 -0.09 -0.11 26 6 -0.01 0.00 -0.01 -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 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.32 0.33 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.30 -0.33 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.05 0.03 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 0.04 -0.23 0.01 0.01 -0.02 0.03 0.02 -0.09 36 1 -0.01 -0.01 0.04 0.13 -0.08 0.17 -0.03 -0.02 0.06 37 1 0.00 -0.01 0.01 -0.22 0.13 -0.44 0.22 -0.13 0.19 38 1 0.07 -0.04 -0.01 -0.37 0.21 -0.12 0.26 -0.16 0.18 39 1 0.08 -0.05 0.13 -0.12 0.10 -0.36 -0.21 0.13 -0.23 40 1 0.14 -0.08 0.05 -0.28 0.16 -0.09 -0.24 0.14 -0.20 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.13 -0.13 -0.00 -0.00 0.00 0.01 0.01 -0.01 45 1 0.14 -0.09 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 46 1 -0.05 -0.04 0.10 0.00 0.00 -0.00 -0.01 -0.00 0.02 47 1 0.04 -0.05 0.06 -0.00 0.00 0.00 0.00 -0.01 0.01 48 1 -0.03 0.13 0.03 0.00 -0.00 -0.00 -0.01 0.03 0.01 118 119 120 A A A Frequencies -- 1628.5263 1649.5145 1660.8502 Red. masses -- 6.9260 5.5293 8.0010 Frc consts -- 10.8224 8.8641 13.0033 IR Inten -- 19.3628 36.5302 3.9534 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 -0.00 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 -0.01 -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 0.01 -0.02 0.01 -0.02 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 0.02 -0.02 0.03 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 -0.13 0.08 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.10 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.22 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.10 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.14 0.03 0.00 0.00 -0.00 -0.01 0.10 -0.23 27 6 0.20 -0.05 -0.14 -0.00 -0.00 0.00 -0.11 -0.08 0.34 28 6 -0.26 0.14 -0.01 -0.00 0.00 -0.00 -0.05 0.16 -0.33 29 6 0.37 -0.19 -0.03 -0.00 -0.00 0.00 0.03 -0.08 0.16 30 6 -0.20 0.07 0.10 0.00 0.00 -0.00 0.09 0.08 -0.32 31 6 0.18 -0.12 0.05 -0.00 -0.00 0.00 0.05 -0.17 0.35 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.09 -0.04 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.02 -0.02 36 1 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.06 0.06 -0.40 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.17 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.06 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.17 0.04 0.00 -0.00 -0.00 41 1 -0.06 -0.09 0.30 0.00 0.00 -0.00 0.28 -0.04 -0.28 42 1 -0.47 0.25 0.03 -0.00 -0.00 0.00 -0.09 -0.03 0.19 43 1 -0.04 0.11 -0.21 -0.00 0.00 0.00 -0.28 0.04 0.27 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2331.4965 3042.4740 3086.5660 Red. masses -- 12.6776 1.0345 1.0739 Frc consts -- 40.6029 5.6419 6.0281 IR Inten -- 70.8049 19.1924 2.2932 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 0.24 -0.36 -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 0.04 -0.01 -0.02 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 -0.05 0.04 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.01 -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 0.54 -0.34 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.59 -0.43 0.17 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 -0.01 -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 -0.40 0.30 -0.13 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.13 0.36 46 1 0.00 -0.00 -0.00 -0.41 0.27 -0.09 -0.11 0.08 -0.03 47 1 -0.00 -0.00 -0.00 0.53 0.35 -0.11 -0.05 -0.04 0.01 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.55 0.00 0.01 -0.03 124 125 126 A A A Frequencies -- 3090.6774 3110.2682 3128.4058 Red. masses -- 1.0692 1.1026 1.1021 Frc consts -- 6.0175 6.2841 6.3549 IR Inten -- 8.0527 24.7995 7.7827 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 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.04 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.48 -0.35 0.14 -0.05 0.04 -0.01 0.17 -0.13 0.05 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.46 -0.34 0.15 -0.01 0.01 -0.00 -0.01 0.01 -0.00 45 1 0.05 0.17 -0.47 -0.00 -0.00 0.01 0.00 0.01 -0.03 46 1 -0.11 0.07 -0.03 -0.09 0.08 -0.04 0.67 -0.47 0.14 47 1 -0.06 -0.04 0.01 -0.58 -0.39 0.11 0.20 0.15 -0.05 48 1 0.00 0.01 -0.03 0.00 -0.20 0.65 -0.02 -0.12 0.42 127 128 129 A A A Frequencies -- 3143.6848 3179.7801 3190.2010 Red. masses -- 1.1066 1.0883 1.0898 Frc consts -- 6.4434 6.4831 6.5347 IR Inten -- 2.6698 4.5387 1.1517 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.03 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.03 -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 0.04 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.70 -0.36 -0.34 -0.03 0.02 0.02 38 1 -0.00 0.00 0.00 -0.08 -0.00 0.49 0.00 0.00 -0.03 39 1 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.74 -0.36 -0.34 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 -0.00 0.44 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 0.48 -0.36 0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.25 0.73 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3197.4694 3198.1902 3208.6291 Red. masses -- 1.0895 1.0952 1.0943 Frc consts -- 6.5626 6.6004 6.6378 IR Inten -- 0.9980 3.4773 0.5842 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 0.00 0.01 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 0.00 -0.00 -0.00 0.03 -0.02 -0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 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 0.00 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 -0.41 0.21 0.19 0.03 -0.02 -0.01 38 1 -0.00 -0.00 0.00 -0.13 -0.01 0.85 0.01 0.00 -0.06 39 1 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.37 0.18 0.16 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.14 -0.01 0.88 41 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.06 0.18 -0.53 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.60 -0.46 0.32 -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 -0.00 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 -- 3211.2515 3230.8084 3245.7301 Red. masses -- 1.0962 1.0914 1.0955 Frc consts -- 6.6600 6.7122 6.7997 IR Inten -- 0.0682 9.2056 3.1312 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 -0.06 -0.01 -0.03 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.04 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 0.00 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 -0.06 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 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.04 0.03 -0.02 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 0.68 0.07 0.38 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.35 -0.19 0.47 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 0.00 -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 0.73 -0.55 0.40 -0.00 0.00 -0.00 42 1 -0.09 -0.26 0.77 -0.00 -0.01 0.02 -0.00 -0.00 0.00 43 1 0.42 -0.32 0.22 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -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 -- 3249.8346 3253.0162 3635.4937 Red. masses -- 1.1012 1.0949 1.0669 Frc consts -- 6.8523 6.8264 8.3084 IR Inten -- 0.6416 3.7205 447.5888 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 -0.06 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 0.05 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 0.02 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.54 -0.06 -0.30 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.44 -0.24 0.60 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 -0.09 -0.44 0.89 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.50 -0.16 0.85 -0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7810.23453******************** X 0.08028 0.96920 -0.23283 Y -0.51284 0.24046 0.82412 Z 0.85472 0.05325 0.51635 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01109 0.00345 0.00313 Rotational constants (GHZ): 0.23107 0.07190 0.06517 Zero-point vibrational energy 935913.1 (Joules/Mol) 223.68860 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.92 32.96 35.91 47.34 49.44 (Kelvin) 64.66 88.94 97.22 113.88 120.28 153.53 203.81 217.58 228.17 252.06 277.02 297.65 321.30 331.84 367.70 398.33 409.78 416.56 425.07 456.02 491.09 549.38 560.93 582.51 586.25 594.09 626.79 667.25 673.24 695.66 768.96 777.34 814.51 822.35 824.88 837.65 844.06 898.66 916.82 935.73 950.68 966.27 995.58 1011.15 1024.89 1053.60 1061.74 1098.28 1105.27 1107.45 1123.21 1136.13 1198.00 1213.24 1223.54 1227.64 1248.77 1267.83 1285.86 1320.83 1328.80 1356.91 1373.32 1399.75 1405.57 1415.09 1429.46 1454.02 1475.42 1489.62 1493.24 1526.48 1551.35 1586.70 1603.87 1628.18 1654.45 1655.11 1672.19 1692.69 1717.92 1737.21 1750.58 1762.46 1770.72 1779.65 1815.98 1837.11 1873.60 1880.80 1906.01 1910.35 1919.31 1939.78 1943.41 1994.61 2001.58 2003.85 2033.86 2056.53 2074.46 2090.38 2119.37 2148.87 2152.84 2158.32 2163.91 2179.09 2215.44 2216.82 2240.53 2293.82 2343.09 2373.28 2389.59 3354.50 4377.44 4440.88 4446.80 4474.98 4501.08 4523.06 4574.99 4589.99 4600.45 4601.48 4616.50 4620.27 4648.41 4669.88 4675.79 4680.36 5230.66 Zero-point correction= 0.356470 (Hartree/Particle) Thermal correction to Energy= 0.383032 Thermal correction to Enthalpy= 0.383976 Thermal correction to Gibbs Free Energy= 0.295994 Sum of electronic and zero-point Energies= -1795.504520 Sum of electronic and thermal Energies= -1795.477959 Sum of electronic and thermal Enthalpies= -1795.477014 Sum of electronic and thermal Free Energies= -1795.564996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.356 101.899 185.174 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.938 Vibrational 238.578 95.937 104.121 Vibration 1 0.593 1.987 7.467 Vibration 2 0.593 1.985 6.365 Vibration 3 0.593 1.985 6.194 Vibration 4 0.594 1.983 5.646 Vibration 5 0.594 1.983 5.560 Vibration 6 0.595 1.979 5.029 Vibration 7 0.597 1.973 4.398 Vibration 8 0.598 1.970 4.223 Vibration 9 0.600 1.963 3.912 Vibration 10 0.600 1.960 3.805 Vibration 11 0.606 1.944 3.328 Vibration 12 0.615 1.912 2.781 Vibration 13 0.619 1.901 2.657 Vibration 14 0.621 1.893 2.567 Vibration 15 0.627 1.873 2.379 Vibration 16 0.635 1.850 2.203 Vibration 17 0.641 1.830 2.071 Vibration 18 0.649 1.806 1.932 Vibration 19 0.652 1.794 1.874 Vibration 20 0.666 1.753 1.692 Vibration 21 0.678 1.716 1.553 Vibration 22 0.683 1.702 1.505 Vibration 23 0.686 1.693 1.477 Vibration 24 0.690 1.682 1.443 Vibration 25 0.704 1.641 1.326 Vibration 26 0.721 1.593 1.206 Vibration 27 0.751 1.509 1.032 Vibration 28 0.758 1.492 1.001 Vibration 29 0.770 1.460 0.945 Vibration 30 0.772 1.454 0.936 Vibration 31 0.777 1.442 0.916 Vibration 32 0.796 1.393 0.840 Vibration 33 0.821 1.330 0.755 Vibration 34 0.825 1.321 0.743 Vibration 35 0.840 1.287 0.701 Vibration 36 0.889 1.174 0.577 Vibration 37 0.895 1.161 0.565 Vibration 38 0.922 1.105 0.512 Vibration 39 0.928 1.093 0.501 Vibration 40 0.930 1.089 0.498 Vibration 41 0.939 1.070 0.481 Vibration 42 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.711937-136 -136.147559 -313.491339 Total V=0 0.656652D+28 27.817335 64.051781 Vib (Bot) 0.751431-152 -152.124111 -350.278709 Vib (Bot) 1 0.157519D+02 1.197334 2.756964 Vib (Bot) 2 0.904255D+01 0.956291 2.201942 Vib (Bot) 3 0.829720D+01 0.918931 2.115918 Vib (Bot) 4 0.629095D+01 0.798716 1.839113 Vib (Bot) 5 0.602356D+01 0.779853 1.795678 Vib (Bot) 6 0.460233D+01 0.662978 1.526562 Vib (Bot) 7 0.333989D+01 0.523732 1.205937 Vib (Bot) 8 0.305335D+01 0.484777 1.116240 Vib (Bot) 9 0.260231D+01 0.415359 0.956398 Vib (Bot) 10 0.246215D+01 0.391315 0.901036 Vib (Bot) 11 0.192068D+01 0.283455 0.652679 Vib (Bot) 12 0.143481D+01 0.156794 0.361031 Vib (Bot) 13 0.134035D+01 0.127220 0.292934 Vib (Bot) 14 0.127537D+01 0.105637 0.243237 Vib (Bot) 15 0.114834D+01 0.060071 0.138318 Vib (Bot) 16 0.103853D+01 0.016418 0.037804 Vib (Bot) 17 0.961276D+00 -0.017152 -0.039494 Vib (Bot) 18 0.884518D+00 -0.053293 -0.122712 Vib (Bot) 19 0.853721D+00 -0.068684 -0.158150 Vib (Bot) 20 0.761661D+00 -0.118239 -0.272254 Vib (Bot) 21 0.695598D+00 -0.157642 -0.362984 Vib (Bot) 22 0.673324D+00 -0.171776 -0.395529 Vib (Bot) 23 0.660688D+00 -0.180004 -0.414474 Vib (Bot) 24 0.645352D+00 -0.190203 -0.437959 Vib (Bot) 25 0.594173D+00 -0.226087 -0.520584 Vib (Bot) 26 0.543563D+00 -0.264750 -0.609610 Vib (Bot) 27 0.472899D+00 -0.325231 -0.748873 Vib (Bot) 28 0.460543D+00 -0.336730 -0.775350 Vib (Bot) 29 0.438659D+00 -0.357873 -0.824033 Vib (Bot) 30 0.435025D+00 -0.361486 -0.832352 Vib (Bot) 31 0.427535D+00 -0.369028 -0.849719 Vib (Bot) 32 0.398192D+00 -0.399908 -0.920822 Vib (Bot) 33 0.365616D+00 -0.436975 -1.006172 Vib (Bot) 34 0.361100D+00 -0.442372 -1.018599 Vib (Bot) 35 0.344863D+00 -0.462353 -1.064608 Vib (Bot) 36 0.297994D+00 -0.525792 -1.210682 Vib (Bot) 37 0.293171D+00 -0.532880 -1.227001 Vib (Bot) 38 0.272908D+00 -0.563983 -1.298619 Vib (Bot) 39 0.268857D+00 -0.570478 -1.313575 Vib (Bot) 40 0.267564D+00 -0.572572 -1.318395 Vib (Bot) 41 0.261158D+00 -0.583096 -1.342629 Vib (Bot) 42 0.258016D+00 -0.588353 -1.354732 Vib (V=0) 0.693080D+12 11.840783 27.264411 Vib (V=0) 1 0.162599D+02 1.211117 2.788700 Vib (V=0) 2 0.955637D+01 0.980293 2.257208 Vib (V=0) 3 0.881225D+01 0.945087 2.176143 Vib (V=0) 4 0.681079D+01 0.833198 1.918508 Vib (V=0) 5 0.654427D+01 0.815861 1.878590 Vib (V=0) 6 0.512941D+01 0.710067 1.634990 Vib (V=0) 7 0.387711D+01 0.588508 1.355089 Vib (V=0) 8 0.359402D+01 0.555580 1.279271 Vib (V=0) 9 0.314991D+01 0.498298 1.147373 Vib (V=0) 10 0.301241D+01 0.478914 1.102740 Vib (V=0) 11 0.248469D+01 0.395273 0.910149 Vib (V=0) 12 0.201943D+01 0.305229 0.702816 Vib (V=0) 13 0.193058D+01 0.285687 0.657819 Vib (V=0) 14 0.186988D+01 0.271814 0.625874 Vib (V=0) 15 0.175247D+01 0.243651 0.561027 Vib (V=0) 16 0.165262D+01 0.218174 0.502364 Vib (V=0) 17 0.158354D+01 0.199628 0.459661 Vib (V=0) 18 0.151606D+01 0.180716 0.416113 Vib (V=0) 19 0.148936D+01 0.173001 0.398349 Vib (V=0) 20 0.141111D+01 0.149562 0.344379 Vib (V=0) 21 0.135665D+01 0.132469 0.305022 Vib (V=0) 22 0.133867D+01 0.126673 0.291676 Vib (V=0) 23 0.132856D+01 0.123381 0.284094 Vib (V=0) 24 0.131638D+01 0.119382 0.274887 Vib (V=0) 25 0.127656D+01 0.106040 0.244167 Vib (V=0) 26 0.123855D+01 0.092915 0.213944 Vib (V=0) 27 0.118821D+01 0.074893 0.172448 Vib (V=0) 28 0.117978D+01 0.071801 0.165327 Vib (V=0) 29 0.116515D+01 0.066381 0.152848 Vib (V=0) 30 0.116276D+01 0.065489 0.150794 Vib (V=0) 31 0.115787D+01 0.063658 0.146578 Vib (V=0) 32 0.113918D+01 0.056594 0.130312 Vib (V=0) 33 0.111941D+01 0.048991 0.112806 Vib (V=0) 34 0.111676D+01 0.047960 0.110432 Vib (V=0) 35 0.110740D+01 0.044303 0.102012 Vib (V=0) 36 0.108207D+01 0.034254 0.078872 Vib (V=0) 37 0.107961D+01 0.033267 0.076601 Vib (V=0) 38 0.106963D+01 0.029234 0.067313 Vib (V=0) 39 0.106770D+01 0.028450 0.065508 Vib (V=0) 40 0.106709D+01 0.028201 0.064935 Vib (V=0) 41 0.106410D+01 0.026981 0.062125 Vib (V=0) 42 0.106265D+01 0.026389 0.060764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263760D+08 7.421209 17.087964 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 -0.000003138 -0.000000231 2 9 -0.000000180 -0.000001781 -0.000000183 3 9 0.000000201 0.000001320 0.000001031 4 8 0.000007233 -0.000008676 0.000002971 5 7 0.000015164 -0.000012563 0.000000071 6 7 -0.000008942 -0.000001082 -0.000004721 7 7 0.000006575 0.000000332 0.000000734 8 7 0.000005838 -0.000000768 -0.000005846 9 7 -0.000002478 -0.000002441 0.000001578 10 6 -0.000005414 0.000009521 0.000000529 11 6 -0.000009920 0.000004071 0.000008131 12 6 -0.000008971 0.000014833 0.000004913 13 6 -0.000009170 -0.000001399 -0.000006482 14 6 0.000006026 -0.000006235 0.000001742 15 6 0.000000256 -0.000006343 -0.000004458 16 6 -0.000007972 0.000001380 0.000000104 17 6 0.000001163 0.000004786 -0.000001092 18 6 -0.000007232 -0.000006291 0.000006894 19 6 0.000006114 0.000006482 -0.000000053 20 6 -0.000000211 0.000000505 -0.000003394 21 6 0.000001562 -0.000002223 0.000000883 22 6 -0.000001972 0.000000063 0.000000173 23 6 -0.000003679 -0.000001861 -0.000000882 24 6 -0.000000099 -0.000000088 0.000000389 25 6 0.000002921 0.000001879 0.000000626 26 6 0.000002249 0.000005493 -0.000002041 27 6 -0.000001206 0.000000096 0.000004295 28 6 0.000003371 0.000001218 -0.000002635 29 6 -0.000003788 0.000002050 0.000000423 30 6 0.000004107 -0.000000167 -0.000003702 31 6 0.000000256 -0.000000824 0.000001604 32 1 -0.000001913 0.000001401 0.000000820 33 1 -0.000001202 -0.000002728 -0.000000825 34 1 0.000000880 0.000003751 0.000000597 35 1 -0.000001162 0.000000859 -0.000001565 36 1 0.000000934 -0.000002709 -0.000000720 37 1 -0.000001242 -0.000001800 -0.000000720 38 1 -0.000000626 -0.000000971 -0.000000418 39 1 0.000000604 0.000001077 0.000000669 40 1 0.000000492 -0.000000437 0.000000806 41 1 0.000002544 0.000001505 -0.000000989 42 1 0.000003042 0.000000617 0.000000182 43 1 -0.000000977 0.000000036 0.000001039 44 1 0.000001389 -0.000000903 0.000000322 45 1 -0.000000243 -0.000001308 0.000000038 46 1 0.000001382 0.000001675 -0.000000410 47 1 0.000002858 0.000001799 -0.000000686 48 1 0.000002418 -0.000000015 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015164 RMS 0.000003964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009795 RMS 0.000001954 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 --- 0.00189 0.00210 0.00253 0.00287 0.00394 Eigenvalues --- 0.00662 0.00749 0.00964 0.01403 0.01461 Eigenvalues --- 0.01531 0.01593 0.01725 0.01737 0.01804 Eigenvalues --- 0.01889 0.02022 0.02104 0.02224 0.02283 Eigenvalues --- 0.02301 0.02329 0.02346 0.02465 0.02570 Eigenvalues --- 0.02627 0.02737 0.02893 0.02922 0.03281 Eigenvalues --- 0.03638 0.03673 0.03730 0.04342 0.04383 Eigenvalues --- 0.04594 0.04619 0.04681 0.04915 0.05143 Eigenvalues --- 0.05403 0.05769 0.06198 0.06309 0.07220 Eigenvalues --- 0.07680 0.07875 0.07965 0.08415 0.09466 Eigenvalues --- 0.10336 0.10784 0.10863 0.11465 0.11543 Eigenvalues --- 0.11635 0.11812 0.12017 0.12198 0.12276 Eigenvalues --- 0.12769 0.13858 0.14857 0.15473 0.16137 Eigenvalues --- 0.16344 0.17419 0.17532 0.17669 0.17873 Eigenvalues --- 0.18134 0.18625 0.19131 0.19295 0.19397 Eigenvalues --- 0.19593 0.19708 0.20331 0.20833 0.21080 Eigenvalues --- 0.21688 0.22418 0.22738 0.23293 0.23522 Eigenvalues --- 0.25593 0.25888 0.26500 0.27312 0.28351 Eigenvalues --- 0.29101 0.29676 0.29983 0.30857 0.33359 Eigenvalues --- 0.33485 0.33557 0.33667 0.33799 0.33890 Eigenvalues --- 0.34269 0.34622 0.34846 0.35462 0.35728 Eigenvalues --- 0.35857 0.36076 0.36120 0.36332 0.36346 Eigenvalues --- 0.36777 0.36899 0.36997 0.37104 0.37542 Eigenvalues --- 0.38265 0.38875 0.39208 0.39418 0.41186 Eigenvalues --- 0.41679 0.42805 0.43136 0.44812 0.45515 Eigenvalues --- 0.45987 0.46270 0.46624 0.47323 0.47540 Eigenvalues --- 0.48378 0.50673 0.50775 0.50958 0.52204 Eigenvalues --- 0.56589 0.60147 1.22192 Angle between quadratic step and forces= 72.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042421 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30980 0.00000 0.00000 0.00000 0.00000 3.30980 R2 3.26636 0.00000 0.00000 -0.00001 -0.00001 3.26636 R3 2.58674 -0.00000 0.00000 -0.00000 -0.00000 2.58674 R4 2.55711 -0.00000 0.00000 -0.00000 -0.00000 2.55710 R5 2.66801 0.00001 0.00000 0.00004 0.00004 2.66805 R6 1.83810 -0.00000 0.00000 -0.00001 -0.00001 1.83809 R7 2.56795 -0.00001 0.00000 -0.00003 -0.00003 2.56791 R8 2.55689 -0.00000 0.00000 -0.00001 -0.00001 2.55688 R9 2.73856 -0.00000 0.00000 0.00001 0.00001 2.73856 R10 2.49791 0.00000 0.00000 0.00002 0.00002 2.49793 R11 2.57561 -0.00000 0.00000 -0.00001 -0.00001 2.57560 R12 2.49398 0.00000 0.00000 0.00001 0.00001 2.49399 R13 2.45904 0.00000 0.00000 0.00000 0.00000 2.45904 R14 2.61356 0.00001 0.00000 0.00002 0.00002 2.61358 R15 2.18395 0.00000 0.00000 0.00000 0.00000 2.18395 R16 2.03931 -0.00000 0.00000 -0.00000 -0.00000 2.03931 R17 2.03885 0.00000 0.00000 -0.00000 -0.00000 2.03885 R18 2.94727 0.00001 0.00000 0.00003 0.00003 2.94730 R19 2.05954 -0.00000 0.00000 -0.00001 -0.00001 2.05953 R20 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R21 2.97161 0.00000 0.00000 -0.00000 -0.00000 2.97161 R22 2.88864 0.00000 0.00000 0.00000 0.00000 2.88864 R23 2.90965 0.00000 0.00000 0.00001 0.00001 2.90965 R24 2.84840 0.00000 0.00000 0.00001 0.00001 2.84840 R25 2.06176 0.00000 0.00000 0.00001 0.00001 2.06177 R26 2.06056 -0.00000 0.00000 -0.00001 -0.00001 2.06055 R27 2.06354 -0.00000 0.00000 -0.00001 -0.00001 2.06353 R28 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R29 2.59103 -0.00000 0.00000 0.00000 0.00000 2.59103 R30 2.03731 -0.00000 0.00000 -0.00000 -0.00000 2.03730 R31 2.78162 0.00000 0.00000 0.00001 0.00001 2.78163 R32 2.70172 0.00000 0.00000 0.00000 0.00000 2.70172 R33 2.65232 0.00000 0.00000 0.00001 0.00001 2.65233 R34 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R35 2.61931 -0.00000 0.00000 -0.00001 -0.00001 2.61930 R36 2.04698 0.00000 0.00000 -0.00000 -0.00000 2.04698 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65140 R38 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 R39 2.64896 -0.00000 0.00000 -0.00001 -0.00001 2.64896 R40 2.62164 -0.00000 0.00000 0.00000 0.00000 2.62164 R41 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 R42 2.04445 -0.00000 0.00000 -0.00001 -0.00001 2.04444 R43 2.64020 0.00000 0.00000 -0.00000 -0.00000 2.64020 R44 2.63596 -0.00000 0.00000 -0.00000 -0.00000 2.63596 R45 2.61723 0.00000 0.00000 0.00001 0.00001 2.61724 R46 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 R47 2.61826 0.00000 0.00000 0.00000 0.00000 2.61827 R48 2.63122 -0.00000 0.00000 -0.00001 -0.00001 2.63121 R49 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R50 2.61555 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A1 1.55680 0.00000 0.00000 -0.00000 -0.00000 1.55680 A2 1.88009 -0.00000 0.00000 -0.00003 -0.00003 1.88006 A3 1.90895 0.00000 0.00000 0.00001 0.00001 1.90896 A4 2.10750 0.00001 0.00000 0.00005 0.00005 2.10755 A5 2.26498 -0.00001 0.00000 -0.00004 -0.00004 2.26494 A6 1.79002 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.79242 -0.00000 0.00000 -0.00001 -0.00001 1.79241 A8 1.96895 -0.00000 0.00000 0.00000 0.00000 1.96895 A9 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A10 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A11 2.15221 -0.00000 0.00000 0.00000 0.00000 2.15221 A12 1.92667 0.00000 0.00000 -0.00000 -0.00000 1.92667 A13 2.14602 -0.00000 0.00000 -0.00001 -0.00001 2.14601 A14 2.21050 0.00000 0.00000 0.00001 0.00001 2.21051 A15 1.96583 -0.00000 0.00000 -0.00003 -0.00003 1.96581 A16 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90645 A17 1.85460 0.00000 0.00000 0.00001 0.00001 1.85461 A18 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A19 1.91046 0.00000 0.00000 -0.00001 -0.00001 1.91045 A20 1.89804 -0.00000 0.00000 0.00002 0.00002 1.89806 A21 1.91609 -0.00000 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3.14141 0.00000 0.00000 0.00002 0.00002 3.14143 D30 0.93629 0.00000 0.00000 0.00011 0.00011 0.93641 D31 3.05433 0.00000 0.00000 0.00009 0.00009 3.05443 D32 -1.10826 0.00000 0.00000 0.00013 0.00013 -1.10812 D33 3.07207 -0.00000 0.00000 0.00010 0.00010 3.07216 D34 -1.09308 -0.00000 0.00000 0.00007 0.00007 -1.09300 D35 1.02752 -0.00000 0.00000 0.00012 0.00012 1.02763 D36 -1.12276 0.00000 0.00000 0.00012 0.00012 -1.12264 D37 0.99528 0.00000 0.00000 0.00010 0.00010 0.99538 D38 3.11588 0.00000 0.00000 0.00014 0.00014 3.11601 D39 -1.03678 -0.00000 0.00000 0.00010 0.00010 -1.03668 D40 1.10105 -0.00000 0.00000 0.00012 0.00012 1.10117 D41 -3.12421 -0.00000 0.00000 0.00011 0.00011 -3.12409 D42 3.13525 -0.00000 0.00000 0.00012 0.00012 3.13537 D43 -1.01011 -0.00000 0.00000 0.00014 0.00014 -1.00997 D44 1.04782 -0.00000 0.00000 0.00013 0.00013 1.04795 D45 1.02344 0.00000 0.00000 0.00011 0.00011 1.02355 D46 -3.12192 0.00000 0.00000 0.00014 0.00014 -3.12178 D47 -1.06399 0.00000 0.00000 0.00013 0.00013 -1.06387 D48 -0.03007 0.00000 0.00000 -0.00001 -0.00001 -0.03008 D49 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D50 2.04637 -0.00000 0.00000 -0.00005 -0.00005 2.04632 D51 -1.06470 -0.00000 0.00000 -0.00003 -0.00003 -1.06473 D52 -2.12825 0.00000 0.00000 -0.00001 -0.00001 -2.12826 D53 1.04386 0.00000 0.00000 0.00001 0.00001 1.04387 D54 1.01763 0.00000 0.00000 0.00012 0.00012 1.01775 D55 3.11478 0.00000 0.00000 0.00013 0.00013 3.11491 D56 -1.07610 0.00000 0.00000 0.00013 0.00013 -1.07597 D57 -1.12371 -0.00000 0.00000 0.00011 0.00011 -1.12361 D58 0.97344 -0.00000 0.00000 0.00012 0.00012 0.97356 D59 3.06574 -0.00000 0.00000 0.00012 0.00012 3.06586 D60 3.09399 -0.00000 0.00000 0.00010 0.00010 3.09409 D61 -1.09204 -0.00000 0.00000 0.00011 0.00011 -1.09193 D62 1.00026 -0.00000 0.00000 0.00011 0.00011 1.00037 D63 2.30743 -0.00000 0.00000 -0.00017 -0.00017 2.30726 D64 -0.83157 -0.00000 0.00000 -0.00011 -0.00011 -0.83168 D65 -1.82140 -0.00000 0.00000 -0.00016 -0.00016 -1.82156 D66 1.32278 -0.00000 0.00000 -0.00011 -0.00011 1.32267 D67 0.25254 -0.00000 0.00000 -0.00015 -0.00015 0.25238 D68 -2.88646 -0.00000 0.00000 -0.00010 -0.00010 -2.88656 D69 -0.01357 0.00000 0.00000 0.00007 0.00007 -0.01351 D70 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14147 D71 3.10166 0.00000 0.00000 0.00005 0.00005 3.10172 D72 -0.02646 -0.00000 0.00000 -0.00004 -0.00004 -0.02649 D73 2.85832 0.00000 0.00000 0.00080 0.00080 2.85912 D74 -0.28351 0.00000 0.00000 0.00082 0.00082 -0.28270 D75 -0.29743 0.00000 0.00000 0.00090 0.00090 -0.29653 D76 2.84392 0.00000 0.00000 0.00091 0.00091 2.84483 D77 3.12813 0.00000 0.00000 0.00005 0.00005 3.12818 D78 -0.03453 0.00000 0.00000 0.00010 0.00010 -0.03443 D79 -0.01323 0.00000 0.00000 0.00004 0.00004 -0.01319 D80 3.10730 0.00000 0.00000 0.00009 0.00009 3.10739 D81 -3.13012 -0.00000 0.00000 -0.00005 -0.00005 -3.13017 D82 0.00589 -0.00000 0.00000 -0.00006 -0.00006 0.00583 D83 0.01124 -0.00000 0.00000 -0.00004 -0.00004 0.01121 D84 -3.13593 -0.00000 0.00000 -0.00005 -0.00005 -3.13598 D85 0.00599 0.00000 0.00000 -0.00001 -0.00001 0.00598 D86 3.13706 0.00000 0.00000 0.00001 0.00001 3.13707 D87 -3.11481 -0.00000 0.00000 -0.00006 -0.00006 -3.11487 D88 0.01626 -0.00000 0.00000 -0.00004 -0.00004 0.01622 D89 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D90 0.00343 -0.00000 0.00000 -0.00002 -0.00002 0.00342 D91 0.01078 -0.00000 0.00000 -0.00004 -0.00004 0.01075 D92 -3.12770 -0.00000 0.00000 -0.00004 -0.00004 -3.12774 D93 3.13932 0.00000 0.00000 0.00002 0.00002 3.13934 D94 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D95 -0.00539 0.00000 0.00000 0.00002 0.00002 -0.00537 D96 3.13691 0.00000 0.00000 0.00001 0.00001 3.13693 D97 -0.00206 -0.00000 0.00000 0.00001 0.00001 -0.00205 D98 -3.13803 0.00000 0.00000 0.00002 0.00002 -3.13802 D99 3.13882 0.00000 0.00000 0.00002 0.00002 3.13884 D100 0.00285 0.00000 0.00000 0.00003 0.00003 0.00287 D101 -3.11496 0.00000 0.00000 0.00002 0.00002 -3.11494 D102 0.01666 0.00000 0.00000 0.00001 0.00001 0.01668 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D104 3.12951 -0.00000 0.00000 -0.00001 -0.00001 3.12950 D105 -0.02010 -0.00000 0.00000 -0.00002 -0.00002 -0.02013 D106 3.11265 -0.00000 0.00000 -0.00004 -0.00004 3.11261 D107 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D108 0.00055 -0.00000 0.00000 -0.00002 -0.00002 0.00053 D109 -3.14097 0.00000 0.00000 0.00001 0.00001 -3.14095 D110 0.00285 0.00000 0.00000 0.00001 0.00001 0.00287 D111 0.01066 0.00000 0.00000 0.00002 0.00002 0.01068 D112 -3.12871 0.00000 0.00000 0.00003 0.00003 -3.12869 D113 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D114 -0.00155 -0.00000 0.00000 -0.00003 -0.00003 -0.00158 D115 -0.00183 -0.00000 0.00000 -0.00002 -0.00002 -0.00185 D116 3.13781 -0.00000 0.00000 -0.00003 -0.00003 3.13778 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14108 D119 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13941 D120 0.00147 0.00000 0.00000 0.00001 0.00001 0.00149 D121 3.13335 0.00000 0.00000 0.00000 0.00000 3.13335 D122 0.00041 0.00000 0.00000 0.00002 0.00002 0.00043 D123 -0.00756 0.00000 0.00000 0.00000 0.00000 -0.00756 D124 -3.14050 0.00000 0.00000 0.00002 0.00002 -3.14048 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.013908D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7515 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7285 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3688 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3532 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4119 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9727 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.353 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3629 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3013 -DE/DX = 0.0 ! ! R14 R(8,18) 1.383 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1557 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0789 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5596 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0899 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5725 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5286 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5397 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5073 -DE/DX = 0.0 ! ! R25 R(14,35) 1.091 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0904 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0914 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0781 -DE/DX = 0.0 ! ! R31 R(18,20) 1.472 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4036 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0832 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0829 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4018 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0829 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0819 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3971 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.385 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3924 -DE/DX = 0.0 ! ! R49 R(29,42) 1.082 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3841 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.1982 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.7196 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.3755 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7536 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7716 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5602 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.6977 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.8125 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9755 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7109 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3125 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3899 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9572 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6529 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6325 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2317 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2614 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3608 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.4607 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7507 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.783 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4337 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8421 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4313 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7411 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5765 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5618 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2935 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8649 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.9434 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9347 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1473 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2506 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3193 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4731 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.773 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.535 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4344 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4731 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4415 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.0852 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6221 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7825 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5785 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8891 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5381 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5685 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.333 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.0316 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6355 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.935 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1736 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8806 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9671 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3425 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6876 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1223 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.3076 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5698 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.044 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6976 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2584 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8442 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2992 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8558 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4009 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7703 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.807 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8817 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.771 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3448 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5605 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6988 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.7406 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0136 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2501 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.7362 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1133 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6313 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2554 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3855 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1691 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.4436 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8949 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1693 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.1216 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9847 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4988 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1263 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.5539 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.1958 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.5038 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.279 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.9956 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3753 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.6375 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.7036 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.3092 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.8119 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.1849 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 25.0301 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.157 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -41.8462 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -159.001 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1031 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5209 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.113 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7303 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2884 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.7249 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2928 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5677 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6985 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9907 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.6522 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0057 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.4907 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.022 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.6245 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8791 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.3226 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.0309 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5345 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.3972 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.0927 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.9974 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6434 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.8668 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.0431 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6452 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.865 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9551 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.7237 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.974 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.2456 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0047 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.9403 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8094 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.3125 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4713 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.6486 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.3779 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7808 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.6609 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2782 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.563 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3171 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.1965 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -47.6519 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.368 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.7837 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.4606 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.3878 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7738 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.993 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7152 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.518 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.8157 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.1972 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.9901 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9969 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2315 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9725 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7558 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0403 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3453 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3341 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.6421 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.6785 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3426 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7407 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4687 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9294 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.9823 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1957 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.6156 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2063 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8709 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0891 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3074 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7326 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1175 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7951 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8423 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1647 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.4727 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.9554 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.121 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3071 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1532 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.3396 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4624 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0305 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9633 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1643 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.6119 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.2605 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9781 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0906 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.1059 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.7816 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.011 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9709 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8747 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0852 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.5279 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0246 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4329 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9362 -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 0.348527D+01 0.885867D+01 0.295493D+02 x -0.334331D+01 -0.849785D+01 -0.283458D+02 y 0.109827D+00 0.279151D+00 0.931149D+00 z -0.978416D+00 -0.248689D+01 -0.829536D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.318182D+03 0.471498D+02 0.524612D+02 aniso 0.201664D+03 0.298834D+02 0.332498D+02 xx 0.322777D+03 0.478306D+02 0.532187D+02 yx -0.379033D+02 -0.561669D+01 -0.624941D+01 yy 0.250284D+03 0.370883D+02 0.412663D+02 zx 0.388402D+02 0.575553D+01 0.640389D+01 zy -0.793190D+02 -0.117539D+02 -0.130779D+02 zz 0.381486D+03 0.565304D+02 0.628986D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.36729235 -15.39401366 2.30665337 9 -5.67638328 -20.44891920 2.84328316 9 1.78996589 -17.98054027 -3.77267704 8 -7.10011890 -16.19918413 -3.84821880 7 -8.13885009 -21.50121232 -4.02053566 7 -9.26859762 -21.21565898 -6.30887049 7 -6.14488313 -24.13090928 -6.53248006 7 -11.70255947 -14.23127250 -2.09358458 7 -19.56691359 -8.78952742 -12.90239172 6 -8.01001695 -22.82935103 -7.74119393 6 -6.27635749 -23.24321428 -4.20554394 6 -8.88505115 -19.95395607 -1.88772431 6 -7.17937775 -17.57254600 -1.56219783 6 -8.25511944 -15.87824202 0.62928055 6 -6.62640434 -13.50278374 1.04223125 6 -10.94452160 -15.12659477 0.06758499 6 -15.46832981 -14.20200887 0.10804271 6 -14.26233878 -13.70512162 -2.13073704 6 -18.67314656 -9.62788894 -11.09463429 6 -15.41780240 -12.67763744 -4.44301230 6 -18.04542104 -12.70843770 -4.80280691 6 -19.11907274 -11.70950955 -6.97310799 6 -17.57233198 -10.66064840 -8.85389782 6 -14.94414646 -10.63933016 -8.52345938 6 -13.88727584 -11.63966653 -6.34277991 6 -4.46936300 -18.38554077 -0.97988931 6 -2.50870537 -17.78924875 -2.64449062 6 -0.07053182 -18.58749946 -2.12678752 6 0.54020629 -19.98432311 0.00186748 6 -1.39513003 -20.59455751 1.67679644 6 -3.82916990 -19.79114663 1.15616293 1 -8.45615224 -23.08498883 -9.71461631 1 -5.10182546 -23.78293411 -2.62881443 1 -8.75923770 -15.45268272 -4.11025270 1 -8.25004820 -17.00172084 2.35804975 1 -17.42436913 -13.90076436 0.59154708 1 -19.26696474 -13.55257930 -3.39376747 1 -21.14816678 -11.74995914 -7.23557915 1 -13.74609710 -9.83818688 -9.97634267 1 -11.85855563 -11.61459290 -6.09089978 1 -2.90665216 -16.72215141 -4.33843855 1 2.47069801 -20.57411747 0.32802890 1 -1.04260814 -21.68164327 3.37323681 1 -8.85277415 -21.09795141 -0.17543995 1 -10.82189966 -19.36497706 -2.25303783 1 -6.52890110 -12.39451008 -0.69216144 1 -7.43521415 -12.33000745 2.53508578 1 -4.70968930 -14.02901968 1.59262866 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.348527D+01 0.885867D+01 0.295493D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.348527D+01 0.885867D+01 0.295493D+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 0.318182D+03 0.471498D+02 0.524612D+02 aniso 0.201664D+03 0.298834D+02 0.332498D+02 xx 0.358872D+03 0.531793D+02 0.591700D+02 yx -0.612684D+02 -0.907904D+01 -0.101018D+02 yy 0.243730D+03 0.361170D+02 0.401856D+02 zx 0.518727D+02 0.768673D+01 0.855265D+01 zy -0.542409D+02 -0.803767D+01 -0.894311D+01 zz 0.351946D+03 0.521530D+02 0.580280D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\10-Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Te st GenChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.96991278 61,8.0113542976,6.6995861125\F,-2.0335014057,10.789227635,2.8000717731 \F,2.4063172246,9.4669609464,-0.048346676\O,1.0980965314,8.4127435388, 4.4459876777\N,1.0970545592,11.2004336904,5.0872834744\N,2.0868070502, 10.997173603,5.9959530742\N,2.7020541339,12.5739474074,4.4921129018\N, -0.5027823283,7.3439523105,6.4888190563\N,3.7445369417,4.1880734652,11 .9959162153\C,3.0215284228,11.8422756561,5.5967561277\C,1.4901741274,1 2.141723838,4.1983706298\C,-0.1160941926,10.4085410391,5.1234309291\C, -0.0569954698,9.1760619415,4.169521475\C,-1.3508518782,8.303277702,4.3 617841598\C,-1.3475215684,7.0744423462,3.4340524469\C,-1.4757388576,7. 8628749389,5.7978972098\C,-2.1817168049,7.3181576051,8.0728610626\C,-0 .8718139803,7.0331504281,7.7849689272\C,2.9704883233,4.6726791249,11.2 87646533\C,0.1169938355,6.4368614541,8.6978772128\C,-0.0914065768,6.41 43294673,10.0856815096\C,0.8378756354,5.8365292505,10.9364452639\C,2.0 099203325,5.2698820105,10.4131948364\C,2.2334255038,5.2969453276,9.029 6219198\C,1.2963927562,5.8754536379,8.18585835\C,0.0612646756,9.649504 4188,2.7209058047\C,1.1908789497,9.3309355086,1.9629721238\C,1.3012551 39,9.7921092584,0.6617010873\C,0.3291248029,10.5738272896,0.0587449609 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