Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_IR.com Output=isavuconazole_2113413_CAM_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89055.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= 89057. 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 27-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ult rafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1217000) I Op(3/176=1378000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-40,75=-5,124=31,174=1000000,175=1217000,176=1378000/1,2,3; 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=200,7=1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-40,75=-5,124=31,174=1000000,175=1217000,176=1378000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-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 1.65632 5.30016 7.27376 F -1.09948 7.91434 3.78542 F 3.86915 9.68959 3.89711 O 3.1635 5.66581 4.89098 H 3.40552 5.41205 3.97507 N 5.25398 7.41495 0.96993 N 4.5314 5.97313 2.53875 N 5.00447 7.10341 3.11849 N 2.02925 7.53662 8.47345 N -0.43649 9.37323 15.43485 C 4.702 6.21276 1.2521 C 5.42159 7.94921 2.16277 C 4.95076 7.25054 4.56153 C 3.54779 6.97995 5.06485 C 2.41674 8.03382 4.92015 C 1.0727 7.52245 4.55073 C 0.11728 8.36416 4.1235 C 0.32277 9.79641 4.26073 C 1.60128 10.19805 4.22381 C 2.6393 9.3896 4.38399 C 3.04929 7.61123 6.2975 C 2.28232 6.92666 7.3562 C 1.00957 5.50844 8.85058 C 1.30686 6.74757 9.3402 C 0.92982 7.29284 10.65613 C 0.3111 6.50061 11.62832 C -0.04295 7.03102 12.85598 C 0.22133 8.37453 13.13612 C 0.84317 9.17378 12.17397 C 1.19269 8.63451 10.94793 C -0.14272 8.92794 14.40842 H 4.41796 5.49386 0.49732 H 5.81751 8.92921 2.38224 H 0.86749 6.46524 4.64374 H -0.5152 10.41234 4.58026 H 3.65243 8.41282 6.71076 H 0.45059 4.71601 9.3249 H 0.10816 5.45386 11.43195 H -0.52133 6.41013 13.60472 H 1.04848 10.21546 12.39289 H 1.67548 9.24591 10.19585 H 5.29014 8.25075 4.81375 H 5.61294 6.51102 5.01933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7447 estimate D2E/DX2 ! ! R2 R(1,23) 1.717 estimate D2E/DX2 ! ! R3 R(2,17) 1.3406 estimate D2E/DX2 ! ! R4 R(3,20) 1.3563 estimate D2E/DX2 ! ! R5 R(4,5) 0.9807 estimate D2E/DX2 ! ! R6 R(4,14) 1.3802 estimate D2E/DX2 ! ! R7 R(6,11) 1.3526 estimate D2E/DX2 ! ! R8 R(6,12) 1.3177 estimate D2E/DX2 ! ! R9 R(7,8) 1.3555 estimate D2E/DX2 ! ! R10 R(7,11) 1.3198 estimate D2E/DX2 ! ! R11 R(8,12) 1.3427 estimate D2E/DX2 ! ! R12 R(8,13) 1.4515 estimate D2E/DX2 ! ! R13 R(9,22) 1.2978 estimate D2E/DX2 ! ! R14 R(9,24) 1.3768 estimate D2E/DX2 ! ! R15 R(10,31) 1.1568 estimate D2E/DX2 ! ! R16 R(11,32) 1.0804 estimate D2E/DX2 ! ! R17 R(12,33) 1.0795 estimate D2E/DX2 ! ! R18 R(13,14) 1.5149 estimate D2E/DX2 ! ! R19 R(13,42) 1.0859 estimate D2E/DX2 ! ! R20 R(13,43) 1.0931 estimate D2E/DX2 ! ! R21 R(14,15) 1.5527 estimate D2E/DX2 ! ! R22 R(14,21) 1.4719 estimate D2E/DX2 ! ! R23 R(15,16) 1.4847 estimate D2E/DX2 ! ! R24 R(15,20) 1.4748 estimate D2E/DX2 ! ! R25 R(15,21) 1.5735 estimate D2E/DX2 ! ! R26 R(16,17) 1.3431 estimate D2E/DX2 ! ! R27 R(16,34) 1.081 estimate D2E/DX2 ! ! R28 R(17,18) 1.4534 estimate D2E/DX2 ! ! R29 R(18,19) 1.3406 estimate D2E/DX2 ! ! R30 R(18,35) 1.088 estimate D2E/DX2 ! ! R31 R(19,20) 1.3254 estimate D2E/DX2 ! ! R32 R(21,22) 1.4757 estimate D2E/DX2 ! ! R33 R(21,36) 1.0849 estimate D2E/DX2 ! ! R34 R(23,24) 1.3651 estimate D2E/DX2 ! ! R35 R(23,37) 1.0795 estimate D2E/DX2 ! ! R36 R(24,25) 1.4735 estimate D2E/DX2 ! ! R37 R(25,26) 1.3984 estimate D2E/DX2 ! ! R38 R(25,30) 1.398 estimate D2E/DX2 ! ! R39 R(26,27) 1.3834 estimate D2E/DX2 ! ! R40 R(26,38) 1.0842 estimate D2E/DX2 ! ! R41 R(27,28) 1.3976 estimate D2E/DX2 ! ! R42 R(27,39) 1.084 estimate D2E/DX2 ! ! R43 R(28,29) 1.3969 estimate D2E/DX2 ! ! R44 R(28,31) 1.4344 estimate D2E/DX2 ! ! R45 R(29,30) 1.3843 estimate D2E/DX2 ! ! R46 R(29,40) 1.0841 estimate D2E/DX2 ! ! R47 R(30,41) 1.0828 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7778 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.1763 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.9096 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.7342 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2236 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.7882 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.9418 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.0179 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.6756 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.5705 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7539 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4526 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7813 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7582 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.2717 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.2221 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.9874 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.1351 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5194 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6659 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.7109 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5756 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.808 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.4954 estimate D2E/DX2 ! ! A25 A(13,14,21) 121.0172 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.6689 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.2231 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2702 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.2895 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.2952 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4814 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.1635 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.349 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.0376 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.8681 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.1421 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.3068 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.4719 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.9604 estimate D2E/DX2 ! ! A40 A(18,19,20) 124.1119 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.0776 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.1303 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.1088 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.3007 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.5897 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.9325 estimate D2E/DX2 ! ! A47 A(15,21,36) 111.0076 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.0015 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.1326 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8048 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0606 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.9447 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.6309 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.4243 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.1209 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9724 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.9054 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.6305 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5675 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.8019 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8612 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.2553 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8818 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.8707 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.4183 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.7106 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.7451 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0442 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.2106 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.9715 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.6715 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.357 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7489 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.7349 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.5161 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9469 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0143 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.6722 estimate D2E/DX2 ! ! D2 D(23,1,22,21) -179.8386 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.7058 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.2016 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -46.504 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 99.4073 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 169.5115 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.5203 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5125 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.6586 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.3341 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.2555 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 178.0445 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.1694 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.8628 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.6052 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.4356 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -178.0646 estimate D2E/DX2 ! ! D19 D(13,8,12,33) 0.9761 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -51.9136 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -174.9022 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 65.8909 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 125.3221 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 2.3335 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -116.8733 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.4417 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.9631 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.1246 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.7426 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 66.4875 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -77.1492 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -152.033 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -172.8411 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 43.5222 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -31.3616 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.218 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 164.1454 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 89.2616 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.7875 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -147.2997 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 139.8868 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -4.6253 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.54 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.2639 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.1947 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.5292 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.4858 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.4118 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -16.8944 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 164.0031 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 130.1446 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -48.9579 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 5.3956 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.1284 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.7771 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 29.9557 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 72.56 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -116.7072 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -11.3438 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.2664 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 132.6981 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -2.2246 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.9133 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.3789 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9949 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.7129 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.9648 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.2175 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.0806 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.7371 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.2273 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 150.6908 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 156.4288 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -13.9122 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -7.6838 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 171.7776 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 68.1551 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -112.3835 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -156.92 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 22.5415 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.6299 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.788 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.2683 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.3137 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -173.71 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 6.3314 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 6.726 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -173.2326 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.6333 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 0.8537 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.3256 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.1874 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.6935 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.2878 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.2663 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.7525 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.1647 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.9384 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.3548 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.4188 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0597 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9245 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.7155 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.1492 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.118 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.9395 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9825 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.075 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0474 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9717 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8947 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0862 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= 200 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300165 7.273759 2 9 0 -1.099476 7.914342 3.785418 3 9 0 3.869150 9.689593 3.897105 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405515 5.412048 3.975073 6 7 0 5.253983 7.414954 0.969930 7 7 0 4.531400 5.973128 2.538752 8 7 0 5.004473 7.103407 3.118488 9 7 0 2.029249 7.536620 8.473449 10 7 0 -0.436491 9.373227 15.434851 11 6 0 4.702000 6.212757 1.252103 12 6 0 5.421591 7.949206 2.162767 13 6 0 4.950760 7.250539 4.561534 14 6 0 3.547786 6.979951 5.064852 15 6 0 2.416744 8.033818 4.920153 16 6 0 1.072703 7.522446 4.550726 17 6 0 0.117284 8.364163 4.123496 18 6 0 0.322770 9.796410 4.260728 19 6 0 1.601277 10.198053 4.223806 20 6 0 2.639304 9.389598 4.383985 21 6 0 3.049292 7.611234 6.297496 22 6 0 2.282322 6.926655 7.356203 23 6 0 1.009574 5.508443 8.850581 24 6 0 1.306861 6.747569 9.340204 25 6 0 0.929817 7.292842 10.656126 26 6 0 0.311104 6.500612 11.628323 27 6 0 -0.042947 7.031022 12.855976 28 6 0 0.221332 8.374531 13.136116 29 6 0 0.843170 9.173782 12.173971 30 6 0 1.192694 8.634513 10.947926 31 6 0 -0.142720 8.927941 14.408419 32 1 0 4.417956 5.493864 0.497316 33 1 0 5.817510 8.929211 2.382243 34 1 0 0.867486 6.465238 4.643744 35 1 0 -0.515197 10.412341 4.580259 36 1 0 3.652434 8.412819 6.710761 37 1 0 0.450594 4.716011 9.324897 38 1 0 0.108161 5.453858 11.431945 39 1 0 -0.521328 6.410134 13.604715 40 1 0 1.048483 10.215463 12.392889 41 1 0 1.675481 9.245909 10.195853 42 1 0 5.290135 8.250750 4.813746 43 1 0 5.612941 6.511019 5.019335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963679 5.277427 0.000000 4 O 2.843047 4.944806 4.204346 0.000000 5 H 3.735441 5.156781 4.303304 0.980742 0.000000 6 N 7.560009 6.967266 3.957284 4.775379 4.057013 7 N 5.580254 6.085167 4.011958 2.738351 1.909305 8 N 5.632767 6.193594 2.929771 2.932164 2.480141 9 N 2.565163 5.648825 5.381770 4.197681 5.161715 10 N 9.358052 11.759132 12.319018 11.742149 12.719216 11 C 6.809501 6.555166 4.447253 3.988428 3.120348 12 C 6.878728 6.720009 2.906363 4.213787 3.712975 13 C 4.691847 6.135825 2.749606 2.411262 2.472199 14 C 3.358360 4.909896 2.968007 1.380168 1.914727 15 C 3.686537 3.696715 2.428518 2.483131 2.957114 16 C 3.562872 2.336159 3.597758 2.816787 3.197994 17 C 4.656274 1.340575 3.985538 4.141202 4.421479 18 C 5.574311 2.406425 3.566573 5.052602 5.367266 19 C 5.770143 3.563929 2.347022 4.840129 5.120838 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869580 4.859494 3.279271 2.403329 3.218223 22 C 1.744746 5.016233 4.702894 2.905773 3.871387 23 C 1.716984 5.991020 7.084922 4.510277 5.433268 24 C 2.547017 6.165019 6.696877 4.940941 5.913763 25 C 3.992365 7.191031 7.750384 6.393236 7.369053 26 C 4.713058 8.093178 9.088510 7.363752 8.326619 27 C 6.086422 9.174504 10.130838 8.694036 9.663509 28 C 6.773342 9.454727 10.019745 9.163829 10.141008 29 C 6.299064 8.702177 8.827748 8.410216 9.377536 30 C 4.983205 7.554748 7.615162 7.027364 7.993844 31 C 8.203700 10.714052 11.276654 10.590288 11.567462 32 H 7.320130 6.863846 5.428066 4.572473 3.623055 33 H 7.376474 7.130467 2.582459 4.897682 4.552501 34 H 2.982723 2.589511 4.468100 2.443744 2.828060 35 H 6.172908 2.685731 4.495727 6.013225 6.382880 36 H 3.740326 5.602389 3.097382 3.331170 4.068118 37 H 2.449936 6.581631 8.116894 5.284090 6.151150 38 H 4.439701 8.122915 9.426574 7.222482 8.153480 39 H 6.786398 9.950653 11.147593 9.490055 10.447310 40 H 7.122859 9.165012 8.967221 9.025034 9.974368 41 H 4.909979 7.111057 6.684554 6.570613 7.509302 42 H 5.287929 6.480568 2.220292 3.348199 3.509045 43 H 4.712050 6.967669 3.795200 2.594341 2.677863 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168017 6.627661 6.141273 0.000000 10 N 15.666852 14.232006 13.654632 7.610133 0.000000 11 C 1.352621 1.319845 2.090010 7.813069 15.412430 12 C 1.317717 2.199702 1.342671 7.176553 14.577146 13 C 3.608129 2.428845 1.451522 4.890823 12.318981 14 C 4.457434 2.891776 2.434237 3.772846 11.363939 15 C 4.902773 3.793321 3.287553 3.608777 10.976969 16 C 5.506065 4.290805 4.205439 4.037690 11.143035 17 C 6.101775 5.264303 5.146277 4.823124 11.369768 18 C 6.388861 5.940981 5.520446 5.075996 11.207881 19 C 5.628109 5.410639 4.730783 5.032480 11.424551 20 C 4.731970 4.319396 3.524511 4.530939 11.470938 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060714 5.401426 5.039799 1.297822 8.868044 23 C 9.151746 7.242815 7.166590 2.301188 7.770474 24 C 9.278290 7.566846 7.246289 1.376848 6.861347 25 C 10.608285 8.978018 8.570571 2.456065 5.388043 26 C 11.784287 10.035409 9.736959 3.738792 4.827056 27 C 13.018562 11.335294 10.968152 4.874030 3.505909 28 C 13.200926 11.689634 11.173498 5.070614 2.591198 29 C 12.168783 10.802068 10.178638 4.216746 3.508653 30 C 10.841669 9.431020 8.841609 2.833413 4.830366 31 C 14.560444 13.094553 12.541334 6.471251 1.156782 32 H 2.147764 2.100006 3.131321 8.573067 16.178537 33 H 2.145965 3.227538 2.129940 7.307053 14.480340 34 H 5.800019 4.254107 4.455146 4.142969 11.251877 35 H 7.436548 7.024422 6.599438 5.468172 10.904500 36 H 6.042999 4.912263 4.055489 2.551377 9.682533 37 H 10.008112 8.017798 8.059590 3.342596 7.733571 38 H 11.822823 9.946033 9.788179 4.096483 5.628619 39 H 13.928448 12.172780 11.873334 5.839889 3.483750 40 H 12.490519 11.279722 10.552216 4.847691 3.488272 41 H 10.063584 8.803327 8.109352 2.452243 5.650109 42 H 3.933800 3.307391 2.066857 4.953462 12.118666 43 H 4.164568 2.759049 2.081916 5.081890 12.380260 11 12 13 14 15 11 C 0.000000 12 C 2.088630 0.000000 13 C 3.477241 2.542420 0.000000 14 C 4.056828 3.587854 1.514887 0.000000 15 C 4.689696 4.079147 2.676447 1.552685 0.000000 16 C 5.076219 4.979689 3.887593 2.585471 1.484730 17 C 5.821775 5.670302 4.979410 3.817137 2.455872 18 C 6.408748 5.814772 5.290580 4.356579 2.815368 19 C 5.859017 4.888762 4.474476 3.853886 2.415326 20 C 4.914847 3.840529 3.154350 2.663704 1.474838 21 C 5.490280 4.778913 2.599855 1.471878 1.573457 22 C 6.604887 6.154055 3.877581 2.618116 2.679220 23 C 8.477437 8.375564 6.079784 4.789530 4.879130 24 C 8.788081 8.360056 6.030478 4.832637 4.735306 25 C 10.189779 9.630368 7.301632 6.181748 5.971715 26 C 11.270704 10.854135 8.486949 7.333828 7.196109 27 C 12.563198 12.043627 9.684166 8.578903 8.368570 28 C 12.883300 12.150637 9.856688 8.840557 8.511050 29 C 11.955979 11.076359 8.861171 7.916275 7.509562 30 C 10.591936 9.774059 7.538199 6.549396 6.180063 31 C 14.280483 13.486121 11.212420 10.233120 9.868004 32 H 1.080366 3.132046 4.459558 4.881397 5.478841 33 H 3.146538 1.079505 2.884182 4.018414 4.336810 34 H 5.125473 5.394189 4.158916 2.761570 2.221946 35 H 7.478788 6.867077 6.314589 5.340783 3.790670 36 H 5.978194 4.901949 2.766898 2.184738 2.208359 37 H 9.245794 9.298412 7.026020 5.732888 5.854516 38 H 11.194126 10.971643 8.595428 7.395935 7.374902 39 H 13.413021 12.984807 10.603261 9.476900 9.310759 40 H 12.388985 11.354091 9.238434 8.391375 7.904018 41 H 9.917182 8.957971 6.815754 5.913312 5.463666 42 H 4.145434 2.671310 1.085914 2.171121 2.883532 43 H 3.887263 3.203900 1.093140 2.118215 3.541812 16 17 18 19 20 16 C 0.000000 17 C 1.343071 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340619 0.000000 20 C 2.443010 2.734951 2.355211 1.325427 0.000000 21 C 2.639317 3.726909 4.044421 3.617813 2.644276 22 C 3.112691 4.147796 4.653741 4.580150 3.876545 23 C 4.748573 5.594341 6.318632 6.614348 6.137578 24 C 4.857403 5.589500 6.005409 6.178191 5.772333 25 C 6.111386 6.669572 6.894743 7.089841 6.830702 26 C 7.191422 7.735168 8.071176 8.376305 8.139238 27 C 8.394245 8.835109 9.036560 9.340659 9.194128 28 C 8.669475 9.013227 8.989135 9.201019 9.136561 29 C 7.803426 8.123579 7.954741 8.051645 7.997284 30 C 6.494248 6.913931 6.842908 6.915590 6.763738 31 C 10.031290 10.303644 10.195418 10.410622 10.413552 32 H 5.633471 6.315345 7.031765 6.629465 5.783299 33 H 5.403193 5.986971 5.871363 4.772623 3.784167 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480449 4.381049 4.359317 3.685003 2.719268 37 H 5.572774 6.361971 7.174441 7.576146 7.144612 38 H 7.249867 7.866599 8.386308 8.757514 8.459933 39 H 9.260286 9.701524 9.974440 10.337081 10.192579 40 H 8.291710 8.525098 8.175225 8.187784 8.207028 41 H 5.933054 6.330796 6.112167 6.047928 5.892997 42 H 4.287929 5.219932 5.231597 4.212801 2.916946 43 H 4.675076 5.868468 6.273371 5.506408 4.187171 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421648 0.000000 24 C 3.611102 2.218075 1.365117 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094987 4.724217 3.031190 2.507590 1.398428 27 C 7.274081 5.972041 4.412396 3.776636 2.419537 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397974 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324443 7.325173 9.021880 9.457661 10.890586 33 H 4.972856 6.422465 8.755415 8.574307 9.748045 34 H 2.967908 3.093881 4.316610 4.725410 6.069395 35 H 4.847751 5.261367 6.678981 6.277541 6.981082 36 H 1.084946 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481082 1.079529 2.204689 2.939708 38 H 6.298181 4.848482 2.734770 2.736046 2.158443 39 H 8.221157 6.868126 5.075283 4.652117 3.402818 40 H 6.923804 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716289 4.027635 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068626 4.089832 6.072445 6.104768 7.369960 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718443 2.453230 1.434417 2.454623 3.720812 32 H 11.907103 13.228718 13.625313 12.754025 11.378982 33 H 11.032162 12.151015 12.135512 10.985527 9.738927 34 H 7.006794 8.281893 8.728304 8.002570 6.674895 35 H 8.103061 8.952309 8.825975 7.813044 6.828232 36 H 6.245273 7.302662 7.284169 6.190129 4.904389 37 H 2.917195 4.251044 5.287979 5.305003 4.305763 38 H 1.084179 2.130292 3.383391 3.863764 3.395151 39 H 2.146452 1.083956 2.151740 3.398034 3.865781 40 H 3.863730 3.397990 2.150720 1.084056 2.146653 41 H 3.383807 3.864579 3.393965 2.147299 1.082821 42 H 8.619292 9.726611 9.745252 8.648722 7.386776 43 H 8.472798 9.678451 9.920900 9.001658 7.693894 31 32 33 34 35 31 C 0.000000 32 H 15.037002 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120983 5.544571 5.973967 0.000000 35 H 9.946603 8.074518 6.865430 4.182758 0.000000 36 H 8.597819 6.907476 4.867266 3.977633 5.089821 37 H 6.628316 9.709336 9.734233 5.014657 7.476130 38 H 4.581658 11.753384 11.250416 6.905008 8.480609 39 H 2.669951 14.037093 13.132802 9.068122 9.872107 40 H 2.671898 13.234482 11.162934 8.610819 7.970009 41 H 4.599203 10.754563 8.849249 6.261861 6.139587 42 H 11.046821 5.195448 2.578884 4.772502 6.199102 43 H 11.274930 4.786570 3.583819 4.760515 7.277855 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258612 0.000000 39 H 8.304074 4.704416 2.455942 0.000000 40 H 6.505126 6.325663 4.947777 4.291079 0.000000 41 H 4.092462 4.772723 4.285332 4.948528 2.481961 42 H 2.511373 7.501068 8.858669 10.697762 8.904781 43 H 3.212686 6.957711 8.517145 10.552165 9.430084 41 42 43 41 H 0.000000 42 H 6.559203 0.000000 43 H 7.055463 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239569 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8489068313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8154517339 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1754.13301134 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00624 -24.80463 -24.78942 -19.25775 -14.52273 Alpha occ. eigenvalues -- -14.46061 -14.42491 -14.41579 -14.40644 -10.37932 Alpha occ. eigenvalues -- -10.37246 -10.36285 -10.35410 -10.35037 -10.34601 Alpha occ. eigenvalues -- -10.33139 -10.32790 -10.32432 -10.31702 -10.31178 Alpha occ. eigenvalues -- -10.30801 -10.30491 -10.30026 -10.29860 -10.29232 Alpha occ. eigenvalues -- -10.29045 -10.29030 -10.28688 -10.28003 -10.26131 Alpha occ. eigenvalues -- -8.06774 -6.03275 -6.02872 -6.02575 -1.31992 Alpha occ. eigenvalues -- -1.30985 -1.19448 -1.15735 -1.07298 -1.01352 Alpha occ. eigenvalues -- -0.99905 -0.98935 -0.96493 -0.95220 -0.93853 Alpha occ. eigenvalues -- -0.90045 -0.89217 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Alpha virt. eigenvalues -- 0.10052 0.11628 0.12490 0.14504 0.14980 Alpha virt. eigenvalues -- 0.15363 0.16397 0.16634 0.17139 0.17621 Alpha virt. eigenvalues -- 0.17925 0.18638 0.19147 0.19760 0.20477 Alpha virt. eigenvalues -- 0.20943 0.22051 0.22384 0.23845 0.24247 Alpha virt. eigenvalues -- 0.24468 0.24936 0.25680 0.26135 0.27842 Alpha virt. eigenvalues -- 0.27998 0.28984 0.29452 0.30130 0.30671 Alpha virt. eigenvalues -- 0.31872 0.33180 0.34462 0.34961 0.35578 Alpha virt. eigenvalues -- 0.36940 0.37408 0.38047 0.39715 0.40145 Alpha virt. eigenvalues -- 0.41000 0.41859 0.42925 0.44555 0.45249 Alpha virt. eigenvalues -- 0.46363 0.47145 0.48221 0.50345 0.51738 Alpha virt. eigenvalues -- 0.52436 0.53355 0.54330 0.54642 0.54933 Alpha virt. eigenvalues -- 0.55600 0.55848 0.56978 0.57392 0.57752 Alpha virt. eigenvalues -- 0.58569 0.59215 0.59609 0.59860 0.60060 Alpha virt. eigenvalues -- 0.60368 0.61009 0.61363 0.62210 0.62547 Alpha virt. eigenvalues -- 0.63269 0.63317 0.63473 0.64115 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0.478429 4.983278 31 C 0.001125 0.005367 -0.040750 0.210999 -0.040940 0.004906 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006990 0.002765 0.000110 -0.000000 0.000003 -0.000268 38 H -0.035535 0.365855 -0.036400 0.003648 0.000590 0.005426 39 H 0.002835 -0.032028 0.374414 -0.038926 0.004427 0.000647 40 H 0.002999 0.000636 0.004481 -0.040395 0.375553 -0.031657 41 H -0.037169 0.005074 0.000528 0.003632 -0.037856 0.372880 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001820 -0.000001 0.004204 2 F -0.000000 -0.000000 -0.000000 -0.001207 0.000465 0.000000 3 F 0.000000 0.000000 0.003061 -0.000010 -0.000009 0.000636 4 O 0.000000 0.000006 0.000001 0.006661 0.000000 0.001566 5 H -0.000000 -0.000045 -0.000018 0.000427 -0.000000 -0.000123 6 N 0.000000 -0.041021 -0.029642 0.000000 0.000000 -0.000000 7 N 0.000000 -0.050610 0.003147 -0.000025 -0.000000 0.000007 8 N 0.000000 0.005072 -0.046512 0.000011 0.000000 0.000128 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000993 10 N 0.920138 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403020 0.005326 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005925 0.392381 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000129 0.000891 0.000236 0.000000 -0.005071 14 C -0.000000 0.000002 0.000008 -0.003617 -0.000008 -0.030029 15 C 0.000000 0.000000 0.000125 -0.039334 0.000138 -0.021932 16 C 0.000000 0.000000 -0.000002 0.368345 0.003277 0.002425 17 C 0.000000 -0.000000 -0.000000 -0.026302 -0.046639 0.000124 18 C -0.000000 -0.000000 0.000000 0.005347 0.362609 0.000037 19 C -0.000000 0.000000 -0.000004 0.000640 -0.026436 0.000080 20 C 0.000000 0.000000 -0.000050 0.003795 0.003617 -0.008466 21 C -0.000000 0.000000 0.000003 -0.001266 0.000124 0.381828 22 C 0.000000 -0.000000 0.000000 0.001257 -0.000007 -0.017869 23 C -0.000000 -0.000000 -0.000000 -0.000098 0.000000 0.000014 24 C -0.000003 0.000000 0.000000 -0.000004 0.000000 0.000424 25 C 0.001125 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005367 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.040750 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.210999 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040940 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004906 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.739954 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.545042 -0.000120 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000120 0.519971 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.542083 -0.000098 -0.000147 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.570821 -0.000003 36 H 0.000000 0.000000 -0.000001 -0.000147 -0.000003 0.532421 37 H 0.000000 0.000000 -0.000000 0.000001 0.000000 0.000001 38 H -0.000238 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006169 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006421 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000202 -0.000000 -0.000000 -0.000000 0.000000 0.000089 42 H 0.000000 0.000005 0.001758 -0.000013 0.000000 0.002029 43 H -0.000000 -0.000002 -0.000041 -0.000010 -0.000000 0.000734 37 38 39 40 41 42 1 S -0.029616 0.000002 -0.000000 -0.000000 0.000130 -0.000011 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.010973 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.003027 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000081 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000213 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003782 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034094 9 N 0.004859 -0.000001 0.000001 -0.000004 0.017969 -0.000003 10 N 0.000000 -0.000001 0.000574 0.000538 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000230 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002854 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.371610 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.023975 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001832 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000216 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000012 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000125 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000566 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000045 0.000403 22 C 0.001967 -0.000004 -0.000000 0.000000 -0.000346 0.000224 23 C 0.354007 0.004905 0.000005 0.000001 0.000652 -0.000000 24 C -0.003363 -0.012706 -0.000184 -0.000185 -0.012545 0.000000 25 C -0.006990 -0.035535 0.002835 0.002999 -0.037169 0.000000 26 C 0.002765 0.365855 -0.032028 0.000636 0.005074 -0.000000 27 C 0.000110 -0.036400 0.374414 0.004481 0.000528 -0.000000 28 C -0.000000 0.003648 -0.038926 -0.040395 0.003632 0.000000 29 C 0.000003 0.000590 0.004427 0.375553 -0.037856 -0.000000 30 C -0.000268 0.005426 0.000647 -0.031657 0.372880 -0.000000 31 C 0.000000 -0.000238 -0.006169 -0.006421 -0.000202 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001758 34 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000089 0.002029 37 H 0.532225 0.002104 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002104 0.612369 -0.005140 0.000016 -0.000150 0.000000 39 H -0.000002 -0.005140 0.579036 -0.000152 0.000015 0.000000 40 H 0.000000 0.000016 -0.000152 0.578026 -0.004751 -0.000000 41 H -0.000011 -0.000150 0.000015 -0.004751 0.562888 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.548939 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.023562 43 1 S 0.000064 2 F -0.000000 3 F 0.000346 4 O 0.000079 5 H 0.000197 6 N -0.000168 7 N -0.000037 8 N -0.041403 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.001607 13 C 0.375762 14 C -0.040291 15 C 0.005851 16 C -0.000084 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000101 21 C -0.003854 22 C -0.000070 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000002 33 H -0.000041 34 H -0.000010 35 H -0.000000 36 H 0.000734 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.023562 43 H 0.564873 Mulliken charges: 1 1 S 0.298524 2 F -0.281990 3 F -0.284741 4 O -0.560287 5 H 0.347205 6 N -0.448199 7 N -0.320993 8 N -0.248151 9 N -0.473018 10 N -0.446568 11 C 0.231210 12 C 0.283958 13 C -0.072557 14 C 0.311920 15 C -0.097887 16 C -0.123431 17 C 0.324085 18 C -0.139309 19 C -0.091894 20 C 0.310960 21 C -0.146391 22 C 0.110086 23 C -0.349980 24 C 0.264419 25 C 0.093667 26 C -0.127967 27 C -0.091564 28 C 0.094565 29 C -0.086440 30 C -0.118383 31 C 0.212233 32 H 0.132854 33 H 0.149717 34 H 0.141431 35 H 0.132151 36 H 0.157917 37 H 0.142287 38 H 0.095259 39 H 0.120646 40 H 0.121315 41 H 0.129217 42 H 0.144361 43 H 0.159765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298524 2 F -0.281990 3 F -0.284741 4 O -0.213083 6 N -0.448199 7 N -0.320993 8 N -0.248151 9 N -0.473018 10 N -0.446568 11 C 0.364065 12 C 0.433675 13 C 0.231569 14 C 0.311920 15 C -0.097887 16 C 0.018000 17 C 0.324085 18 C -0.007158 19 C -0.091894 20 C 0.310960 21 C 0.011526 22 C 0.110086 23 C -0.207693 24 C 0.264419 25 C 0.093667 26 C -0.032708 27 C 0.029082 28 C 0.094565 29 C 0.034875 30 C 0.010835 31 C 0.212233 Electronic spatial extent (au): = 99926.3309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6314 Y= -3.3845 Z= -2.8948 Tot= 5.1729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.9264 YY= -223.9380 ZZ= -282.0368 XY= 21.9728 XZ= 25.6397 YZ= -58.4156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 61.3740 YY= -1.6376 ZZ= -59.7364 XY= 21.9728 XZ= 25.6397 YZ= -58.4156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -978.6352 YYY= -4529.6789 ZZZ= -5909.7840 XYY= -185.1096 XXY= -1199.4325 XXZ= -1105.5209 XZZ= -164.3301 YZZ= -2694.1202 YYZ= -1920.5903 XYZ= 250.8133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7606.8194 YYYY= -68241.8989 ZZZZ= -109387.7818 XXXY= -6972.4584 XXXZ= -4036.5721 YYYX= -6555.2350 YYYZ= -35340.8605 ZZZX= -2556.7622 ZZZY= -53757.5559 XXYY= -10666.1403 XXZZ= -12257.3111 YYZZ= -36224.6503 XXYZ= -8337.3121 YYXZ= 690.4808 ZZXY= -443.2767 N-N= 2.864815451734D+03 E-N=-9.835913235612D+03 KE= 1.741422021556D+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 0.000000113 -0.000000316 0.000000249 2 9 -0.000000414 -0.000000459 0.000000069 3 9 -0.000000142 0.000000129 -0.000000361 4 8 -0.000000071 -0.000000114 0.000000237 5 1 0.000000132 -0.000000151 -0.000000195 6 7 -0.000000379 -0.000000208 0.000000183 7 7 -0.000000137 -0.000000155 -0.000000023 8 7 0.000000005 0.000000257 -0.000000072 9 7 0.000000198 0.000000270 0.000000247 10 7 0.000000436 -0.000000118 -0.000000611 11 6 0.000000197 0.000000461 -0.000000315 12 6 -0.000000604 -0.000000750 -0.000000312 13 6 -0.000000175 -0.000000223 0.000000322 14 6 0.000000374 0.000000216 -0.000000257 15 6 0.000000193 0.000000167 -0.000000017 16 6 -0.000000652 -0.000000314 -0.000000159 17 6 0.000000408 -0.000000561 0.000000175 18 6 -0.000000641 -0.000000169 -0.000000009 19 6 -0.000000408 0.000000281 -0.000000306 20 6 -0.000000197 -0.000000802 0.000000294 21 6 0.000000103 0.000000397 0.000000049 22 6 -0.000000022 -0.000000080 -0.000000130 23 6 0.000000643 0.000001105 0.000000214 24 6 -0.000000285 -0.000000843 -0.000000116 25 6 0.000000221 -0.000000424 0.000000208 26 6 0.000000124 0.000000692 0.000000678 27 6 0.000000605 -0.000000199 -0.000000657 28 6 0.000000182 -0.000000059 0.000000098 29 6 0.000000141 0.000000768 0.000000177 30 6 0.000000322 0.000000571 -0.000000442 31 6 -0.000000038 0.000000646 0.000000761 32 1 -0.000000189 -0.000000244 0.000000020 33 1 -0.000000084 0.000000548 -0.000000184 34 1 0.000000021 -0.000000113 0.000000139 35 1 -0.000000288 -0.000000320 0.000000017 36 1 -0.000000136 0.000000020 -0.000000137 37 1 0.000000271 -0.000000217 0.000000246 38 1 0.000000366 -0.000000021 0.000000151 39 1 0.000000339 0.000000016 0.000000219 40 1 0.000000017 -0.000000136 -0.000000170 41 1 -0.000000192 -0.000000156 0.000000282 42 1 -0.000000121 0.000000104 -0.000000241 43 1 -0.000000236 0.000000502 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000775 RMS 0.000000142 Search for a local minimum. Step number 1 out of a maximum of 200 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 --- 0.00569 0.01010 0.01087 0.01117 0.01230 Eigenvalues --- 0.01443 0.01593 0.01633 0.01633 0.01651 Eigenvalues --- 0.01713 0.01806 0.01807 0.01938 0.01954 Eigenvalues --- 0.02023 0.02117 0.02125 0.02131 0.02175 Eigenvalues --- 0.02180 0.02190 0.02211 0.02212 0.02225 Eigenvalues --- 0.02238 0.02243 0.02267 0.02396 0.02485 Eigenvalues --- 0.02508 0.02549 0.02559 0.02588 0.02622 Eigenvalues --- 0.02755 0.02850 0.04586 0.04613 0.04635 Eigenvalues --- 0.05669 0.09077 0.09149 0.11241 0.12605 Eigenvalues --- 0.15128 0.15695 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17553 0.20120 0.20489 0.22000 Eigenvalues --- 0.22006 0.22657 0.22898 0.22968 0.23135 Eigenvalues --- 0.23677 0.23682 0.23974 0.24000 0.24516 Eigenvalues --- 0.24680 0.24769 0.24976 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30396 0.30484 Eigenvalues --- 0.30864 0.32756 0.33193 0.33982 0.34452 Eigenvalues --- 0.35049 0.35064 0.35289 0.35327 0.35403 Eigenvalues --- 0.35494 0.35509 0.35521 0.35656 0.35880 Eigenvalues --- 0.35950 0.36051 0.36054 0.36706 0.38046 Eigenvalues --- 0.40361 0.42131 0.42746 0.45988 0.46014 Eigenvalues --- 0.47078 0.47627 0.47857 0.48411 0.49072 Eigenvalues --- 0.49769 0.51241 0.51428 0.52863 0.53701 Eigenvalues --- 0.54928 0.55495 0.57076 0.58756 0.59290 Eigenvalues --- 0.61890 0.64922 1.29923 RFO step: Lambda= 0.00000000D+00 EMin= 5.69019760D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00000 0.00000 0.00000 3.29709 R2 3.24463 -0.00000 0.00000 -0.00000 -0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 -0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 -0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 0.00000 0.00000 0.00000 0.00000 2.80573 R24 2.78704 -0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 0.00000 0.00000 0.00000 0.00000 2.97340 R26 2.53804 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 0.00000 0.00000 0.00000 0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 0.00000 0.00000 0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 -0.00000 0.00000 -0.00000 -0.00000 2.57970 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R38 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R42 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R43 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R44 2.71065 0.00000 0.00000 0.00000 0.00000 2.71066 R45 2.61586 0.00000 0.00000 0.00000 0.00000 2.61586 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54947 -0.00000 0.00000 -0.00000 -0.00000 1.54946 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A4 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 -0.00000 0.00000 -0.00000 -0.00000 1.90631 A6 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A7 2.28537 -0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 -0.00000 0.00000 -0.00000 -0.00000 1.95508 A9 2.00147 0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A18 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 -0.00000 0.00000 -0.00000 -0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.240615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300163 7.273761 2 9 0 -1.099477 7.914337 3.785421 3 9 0 3.869149 9.689587 3.897098 4 8 0 3.163501 5.665811 4.890980 5 1 0 3.405517 5.412044 3.975073 6 7 0 5.253983 7.414964 0.969931 7 7 0 4.531400 5.973132 2.538747 8 7 0 5.004473 7.103409 3.118488 9 7 0 2.029251 7.536619 8.473450 10 7 0 -0.436491 9.373226 15.434852 11 6 0 4.702000 6.212766 1.252099 12 6 0 5.421591 7.949211 2.162770 13 6 0 4.950760 7.250536 4.561534 14 6 0 3.547787 6.979948 5.064852 15 6 0 2.416744 8.033815 4.920153 16 6 0 1.072703 7.522442 4.550727 17 6 0 0.117284 8.364158 4.123497 18 6 0 0.322769 9.796406 4.260728 19 6 0 1.601276 10.198049 4.223803 20 6 0 2.639304 9.389594 4.383983 21 6 0 3.049293 7.611232 6.297496 22 6 0 2.282323 6.926653 7.356204 23 6 0 1.009573 5.508444 8.850582 24 6 0 1.306861 6.747569 9.340205 25 6 0 0.929818 7.292843 10.656127 26 6 0 0.311100 6.500615 11.628322 27 6 0 -0.042951 7.031026 12.855974 28 6 0 0.221332 8.374534 13.136116 29 6 0 0.843174 9.173783 12.173972 30 6 0 1.192698 8.634513 10.947927 31 6 0 -0.142721 8.927945 14.408418 32 1 0 4.417955 5.493876 0.497310 33 1 0 5.817511 8.929216 2.382249 34 1 0 0.867486 6.465234 4.643747 35 1 0 -0.515197 10.412337 4.580260 36 1 0 3.652435 8.412817 6.710760 37 1 0 0.450592 4.716013 9.324898 38 1 0 0.108153 5.453862 11.431943 39 1 0 -0.521336 6.410138 13.604712 40 1 0 1.048491 10.215463 12.392891 41 1 0 1.675489 9.245907 10.195856 42 1 0 5.290136 8.250747 4.813748 43 1 0 5.612941 6.511016 5.019333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157215 0.000000 3 F 5.963681 5.277426 0.000000 4 O 2.843049 4.944807 4.204345 0.000000 5 H 3.735443 5.156783 4.303302 0.980742 0.000000 6 N 7.560014 6.967267 3.957270 4.775383 4.057018 7 N 5.580260 6.085166 4.011949 2.738356 1.909310 8 N 5.632770 6.193595 2.929764 2.932166 2.480144 9 N 2.565163 5.648825 5.381774 4.197682 5.161717 10 N 9.358051 11.759130 12.319025 11.742151 12.719219 11 C 6.809508 6.555166 4.447241 3.988433 3.120355 12 C 6.878730 6.720011 2.906352 4.213789 3.712979 13 C 4.691848 6.135826 2.749605 2.411262 2.472199 14 C 3.358361 4.909897 2.968007 1.380168 1.914728 15 C 3.686538 3.696715 2.428518 2.483131 2.957115 16 C 3.562871 2.336159 3.597758 2.816787 3.197996 17 C 4.656273 1.340575 3.985538 4.141202 4.421480 18 C 5.574310 2.406425 3.566573 5.052602 5.367267 19 C 5.770144 3.563929 2.347022 4.840129 5.120839 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279273 2.403330 3.218225 22 C 1.744747 5.016231 4.702896 2.905775 3.871389 23 C 1.716984 5.991015 7.084923 4.510279 5.433270 24 C 2.547017 6.165017 6.696880 4.940943 5.913765 25 C 3.992365 7.191028 7.750388 6.393238 7.369055 26 C 4.713058 8.093172 9.088513 7.363754 8.326621 27 C 6.086421 9.174498 10.130840 8.694037 9.663510 28 C 6.773342 9.454724 10.019749 9.163831 10.141010 29 C 6.299065 8.702177 8.827752 8.410218 9.377538 30 C 4.983206 7.554748 7.615166 7.027366 7.993846 31 C 8.203700 10.714049 11.276659 10.590290 11.567465 32 H 7.320138 6.863845 5.428052 4.572478 3.623060 33 H 7.376475 7.130470 2.582450 4.897684 4.552505 34 H 2.982722 2.589511 4.468100 2.443745 2.828062 35 H 6.172906 2.685732 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097386 3.331171 4.068119 37 H 2.449936 6.581626 8.116895 5.284091 6.151152 38 H 4.439700 8.122906 9.426576 7.222484 8.153482 39 H 6.786397 9.950644 11.147596 9.490056 10.447311 40 H 7.122859 9.165014 8.967226 9.025036 9.974370 41 H 4.909980 7.111061 6.684560 6.570615 7.509304 42 H 5.287929 6.480570 2.220296 3.348199 3.509045 43 H 4.712051 6.967669 3.795200 2.594340 2.677861 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168017 6.627664 6.141273 0.000000 10 N 15.666851 14.232010 13.654633 7.610133 0.000000 11 C 1.352621 1.319846 2.090010 7.813071 15.412433 12 C 1.317717 2.199702 1.342671 7.176551 14.577144 13 C 3.608129 2.428846 1.451522 4.890822 12.318983 14 C 4.457434 2.891777 2.434237 3.772847 11.363941 15 C 4.902770 3.793319 3.287551 3.608778 10.976970 16 C 5.506065 4.290805 4.205439 4.037690 11.143036 17 C 6.101773 5.264300 5.146276 4.823125 11.369768 18 C 6.388856 5.940977 5.520443 5.075997 11.207882 19 C 5.628100 5.410634 4.730778 5.032482 11.424555 20 C 4.731961 4.319390 3.524506 4.530941 11.470941 21 C 5.769067 4.359840 3.766525 2.404335 9.937132 22 C 7.060715 5.401429 5.039800 1.297822 8.868045 23 C 9.151748 7.242821 7.166592 2.301188 7.770473 24 C 9.278290 7.566850 7.246290 1.376848 6.861347 25 C 10.608285 8.978022 8.570572 2.456065 5.388043 26 C 11.784287 10.035414 9.736960 3.738792 4.827054 27 C 13.018561 11.335298 10.968153 4.874029 3.505907 28 C 13.200924 11.689638 11.173498 5.070614 2.591198 29 C 12.168780 10.802071 10.178637 4.216746 3.508655 30 C 10.841667 9.431022 8.841608 2.833413 4.830367 31 C 14.560442 13.094556 12.541334 6.471252 1.156781 32 H 2.147765 2.100006 3.131321 8.573069 16.178541 33 H 2.145965 3.227538 2.129941 7.307049 14.480336 34 H 5.800023 4.254110 4.455148 4.142969 11.251876 35 H 7.436542 7.024418 6.599435 5.468172 10.904500 36 H 6.042995 4.912264 4.055488 2.551377 9.682535 37 H 10.008116 8.017804 8.059592 3.342596 7.733569 38 H 11.822825 9.946038 9.788181 4.096483 5.628617 39 H 13.928448 12.172784 11.873335 5.839888 3.483748 40 H 12.490515 11.279724 10.552214 4.847691 3.488275 41 H 10.063581 8.803329 8.109351 2.452243 5.650111 42 H 3.933799 3.307391 2.066856 4.953460 12.118666 43 H 4.164568 2.759049 2.081916 5.081892 12.380264 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056829 3.587854 1.514887 0.000000 15 C 4.689694 4.079145 2.676447 1.552685 0.000000 16 C 5.076219 4.979689 3.887593 2.585472 1.484731 17 C 5.821773 5.670301 4.979410 3.817138 2.455872 18 C 6.408743 5.814769 5.290580 4.356580 2.815369 19 C 5.859009 4.888756 4.474476 3.853886 2.415326 20 C 4.914839 3.840522 3.154350 2.663703 1.474838 21 C 5.490280 4.778911 2.599854 1.471879 1.573457 22 C 6.604890 6.154054 3.877581 2.618116 2.679220 23 C 8.477442 8.375565 6.079784 4.789531 4.879129 24 C 8.788085 8.360055 6.030478 4.832638 4.735307 25 C 10.189782 9.630366 7.301632 6.181749 5.971716 26 C 11.270708 10.854134 8.486950 7.333829 7.196108 27 C 12.563201 12.043625 9.684166 8.578904 8.368569 28 C 12.883302 12.150634 9.856688 8.840558 8.511050 29 C 11.955980 11.076355 8.861171 7.916276 7.509564 30 C 10.591938 9.774056 7.538199 6.549397 6.180064 31 C 14.280485 13.486119 11.212420 10.233121 9.868004 32 H 1.080367 3.132046 4.459558 4.881398 5.478839 33 H 3.146538 1.079506 2.884182 4.018414 4.336809 34 H 5.125477 5.394192 4.158917 2.761571 2.221947 35 H 7.478783 6.867074 6.314588 5.340783 3.790670 36 H 5.978193 4.901945 2.766897 2.184738 2.208359 37 H 9.245800 9.298413 7.026020 5.732889 5.854515 38 H 11.194132 10.971644 8.595429 7.395936 7.374901 39 H 13.413025 12.984805 10.603262 9.476901 9.310757 40 H 12.388985 11.354086 9.238433 8.391376 7.904019 41 H 9.917182 8.957967 6.815753 5.913313 5.463668 42 H 4.145433 2.671309 1.085914 2.171120 2.883533 43 H 3.887263 3.203900 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734951 2.355211 1.325427 0.000000 21 C 2.639317 3.726909 4.044421 3.617814 2.644276 22 C 3.112691 4.147795 4.653740 4.580151 3.876546 23 C 4.748571 5.594338 6.318629 6.614347 6.137577 24 C 4.857402 5.589498 6.005408 6.178192 5.772333 25 C 6.111386 6.669571 6.894742 7.089842 6.830702 26 C 7.191420 7.735164 8.071172 8.376304 8.139237 27 C 8.394242 8.835105 9.036556 9.340658 9.194127 28 C 8.669475 9.013225 8.989134 9.201020 9.136562 29 C 7.803427 8.123580 7.954742 8.051647 7.997286 30 C 6.494249 6.913932 6.842909 6.915593 6.763740 31 C 10.031289 10.303643 10.195417 10.410623 10.413553 32 H 5.633470 6.315341 7.031758 6.629455 5.783290 33 H 5.403195 5.986972 5.871362 4.772619 3.784163 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685005 2.719268 37 H 5.572771 6.361968 7.174438 7.576144 7.144611 38 H 7.249863 7.866593 8.386303 8.757511 8.459932 39 H 9.260282 9.701518 9.974435 10.337079 10.192578 40 H 8.291712 8.525101 8.175228 8.187788 8.207031 41 H 5.933057 6.330800 6.112172 6.047933 5.893000 42 H 4.287931 5.219934 5.231599 4.212803 2.916948 43 H 4.675076 5.868467 6.273371 5.506408 4.187171 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031189 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215514 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110828 4.123657 3.768912 2.481605 1.397975 31 C 8.815313 7.721382 6.626485 5.704569 4.231263 32 H 6.324444 7.325176 9.021887 9.457666 10.890590 33 H 4.972854 6.422464 8.755414 8.574304 9.748042 34 H 2.967908 3.093880 4.316607 4.725408 6.069393 35 H 4.847750 5.261366 6.678977 6.277539 6.981079 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929575 3.481082 1.079529 2.204689 2.939708 38 H 6.298182 4.848482 2.734769 2.736046 2.158442 39 H 8.221157 6.868125 5.075282 4.652116 3.402818 40 H 6.923804 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716290 4.027634 2.666406 2.140639 42 H 2.762583 4.155026 6.491492 6.214083 7.352778 43 H 3.068627 4.089834 6.072448 6.104770 7.369962 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396857 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907108 13.228722 13.625316 12.754028 11.378985 33 H 11.032159 12.151011 12.135507 10.985521 9.738921 34 H 7.006790 8.281889 8.728303 8.002570 6.674895 35 H 8.103056 8.952303 8.825972 7.813044 6.828232 36 H 6.245274 7.302662 7.284169 6.190129 4.904389 37 H 2.917195 4.251043 5.287979 5.305004 4.305763 38 H 1.084179 2.130291 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619291 9.726609 9.745250 8.648720 7.386774 43 H 8.472802 9.678454 9.920903 9.001660 7.693895 31 32 33 34 35 31 C 0.000000 32 H 15.037005 0.000000 33 H 13.422113 4.160927 0.000000 34 H 10.120981 5.544575 5.973971 0.000000 35 H 9.946600 8.074511 6.865427 4.182758 0.000000 36 H 8.597819 6.907475 4.867261 3.977633 5.089820 37 H 6.628316 9.709344 9.734232 5.014654 7.476125 38 H 4.581658 11.753391 11.250414 6.905003 8.480601 39 H 2.669951 14.037098 13.132799 9.068117 9.872100 40 H 2.671898 13.234482 11.162927 8.610819 7.970011 41 H 4.599203 10.754565 8.849243 6.261863 6.139591 42 H 11.046820 5.195448 2.578882 4.772504 6.199103 43 H 11.274933 4.786570 3.583818 4.760515 7.277855 36 37 38 39 40 36 H 0.000000 37 H 5.545438 0.000000 38 H 6.603553 2.258611 0.000000 39 H 8.304074 4.704414 2.455941 0.000000 40 H 6.505126 6.325664 4.947777 4.291079 0.000000 41 H 4.092462 4.772723 4.285331 4.948527 2.481960 42 H 2.511371 7.501067 8.858669 10.697760 8.904778 43 H 3.212688 6.957714 8.517149 10.552169 9.430085 41 42 43 41 H 0.000000 42 H 6.559200 0.000000 43 H 7.055463 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239571 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8489740286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8155189159 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= 0.000006 -0.000006 0.000004 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(RCAM-B3LYP) = -1754.13301134 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 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 -0.000000017 -0.000000074 0.000000162 2 9 -0.000000256 -0.000000438 0.000000080 3 9 -0.000000265 0.000000116 -0.000000049 4 8 0.000000081 -0.000000220 0.000000013 5 1 0.000000014 0.000000062 -0.000000000 6 7 -0.000000200 -0.000000138 0.000000030 7 7 -0.000000142 -0.000000328 0.000000179 8 7 -0.000000027 0.000000116 -0.000000201 9 7 -0.000000077 0.000000240 0.000000108 10 7 0.000000191 0.000000408 -0.000000095 11 6 -0.000000150 0.000000130 -0.000000180 12 6 -0.000000211 0.000000080 -0.000000250 13 6 -0.000000237 0.000000169 -0.000000078 14 6 0.000000141 0.000000145 -0.000000132 15 6 0.000000053 -0.000000004 0.000000005 16 6 -0.000000220 -0.000000274 0.000000014 17 6 -0.000000082 -0.000000286 0.000000111 18 6 -0.000000333 -0.000000192 -0.000000061 19 6 -0.000000187 -0.000000298 0.000000000 20 6 -0.000000461 -0.000000095 -0.000000212 21 6 -0.000000029 0.000000117 -0.000000055 22 6 0.000000199 -0.000000032 -0.000000012 23 6 0.000000421 0.000000127 0.000000270 24 6 0.000000130 -0.000000202 -0.000000012 25 6 0.000000120 0.000000054 0.000000036 26 6 0.000000335 0.000000149 0.000000191 27 6 0.000000316 -0.000000039 0.000000026 28 6 0.000000167 0.000000283 -0.000000020 29 6 0.000000102 0.000000186 -0.000000053 30 6 0.000000135 0.000000076 -0.000000079 31 6 0.000000266 -0.000000130 0.000000338 32 1 -0.000000110 -0.000000182 0.000000046 33 1 -0.000000321 0.000000027 -0.000000263 34 1 0.000000002 -0.000000270 0.000000114 35 1 -0.000000354 -0.000000327 -0.000000020 36 1 -0.000000072 0.000000106 -0.000000083 37 1 0.000000408 -0.000000010 0.000000153 38 1 0.000000398 0.000000088 0.000000204 39 1 0.000000402 0.000000126 0.000000218 40 1 0.000000011 0.000000202 -0.000000091 41 1 -0.000000010 0.000000138 -0.000000075 42 1 -0.000000130 0.000000193 -0.000000169 43 1 0.000000002 0.000000201 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000461 RMS 0.000000188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000094 Search for a local minimum. Step number 2 out of a maximum of 200 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= -2.32D-11 DEPred=-7.24D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.68D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00677 0.01011 0.01090 0.01154 0.01228 Eigenvalues --- 0.01408 0.01574 0.01628 0.01650 0.01692 Eigenvalues --- 0.01714 0.01803 0.01911 0.01929 0.01966 Eigenvalues --- 0.02115 0.02118 0.02129 0.02158 0.02170 Eigenvalues --- 0.02179 0.02203 0.02211 0.02220 0.02238 Eigenvalues --- 0.02242 0.02266 0.02332 0.02466 0.02504 Eigenvalues --- 0.02546 0.02551 0.02571 0.02621 0.02741 Eigenvalues --- 0.02797 0.03218 0.04595 0.04623 0.05606 Eigenvalues --- 0.06373 0.09078 0.09126 0.11280 0.12683 Eigenvalues --- 0.14454 0.15371 0.15718 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16166 0.17548 0.19878 0.20456 0.20888 Eigenvalues --- 0.22012 0.22231 0.22672 0.22980 0.23172 Eigenvalues --- 0.23288 0.23685 0.23940 0.24036 0.24273 Eigenvalues --- 0.24556 0.24708 0.24906 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.26224 0.29364 0.30456 Eigenvalues --- 0.30692 0.32290 0.32966 0.33550 0.34404 Eigenvalues --- 0.34884 0.35052 0.35286 0.35322 0.35405 Eigenvalues --- 0.35454 0.35514 0.35545 0.35624 0.35896 Eigenvalues --- 0.35941 0.36018 0.36299 0.36905 0.38052 Eigenvalues --- 0.40039 0.41267 0.42381 0.45365 0.46045 Eigenvalues --- 0.46466 0.47337 0.47729 0.48069 0.48748 Eigenvalues --- 0.49196 0.51122 0.51397 0.53169 0.53634 Eigenvalues --- 0.54759 0.55519 0.56954 0.58721 0.59560 Eigenvalues --- 0.61886 0.64841 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.22848304D-11. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.76508350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00000 0.00000 0.00000 3.29709 R2 3.24463 -0.00000 0.00000 -0.00000 -0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 -0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 -0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 -0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 -0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 0.00000 0.00000 2.93415 R22 2.78145 0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 0.00000 0.00000 0.00000 0.00000 2.80574 R24 2.78704 -0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 -0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 0.00000 0.00000 0.00000 0.00000 2.74654 R29 2.53340 -0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 -0.00000 0.00000 0.00000 0.00000 2.50470 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 -0.00000 0.00000 -0.00000 -0.00000 2.57969 R35 2.04001 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78447 -0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R38 2.64179 -0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R42 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R43 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R44 2.71066 0.00000 0.00000 0.00000 0.00000 2.71066 R45 2.61586 0.00000 0.00000 0.00000 0.00000 2.61587 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 -0.00000 0.00000 -0.00000 -0.00000 1.54946 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 0.00000 0.00000 -0.00000 -0.00000 1.90631 A6 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 -0.00000 0.00000 -0.00000 -0.00000 1.95508 A9 2.00147 0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 -0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 -0.00000 0.00000 -0.00000 -0.00000 1.96718 A22 2.01718 0.00000 0.00000 -0.00000 -0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A25 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 -0.00000 0.00000 0.00000 0.00000 2.03626 A27 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A28 1.94203 0.00000 0.00000 -0.00000 -0.00000 1.94203 A29 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A30 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 -0.00000 0.00000 -0.00000 -0.00000 2.10280 A32 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A33 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A34 2.11250 0.00000 0.00000 0.00000 0.00000 2.11250 A35 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A36 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A37 2.01248 -0.00000 0.00000 -0.00000 -0.00000 2.01248 A38 2.06772 0.00000 0.00000 0.00000 0.00000 2.06773 A39 2.18097 0.00000 0.00000 -0.00000 -0.00000 2.18097 A40 2.16616 0.00000 0.00000 -0.00000 -0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A44 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 A45 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 A46 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A47 1.93745 -0.00000 0.00000 0.00000 0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A50 2.19571 0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A53 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A54 2.24143 0.00000 0.00000 0.00000 0.00000 2.24143 A55 1.99179 0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A57 2.21492 0.00000 0.00000 0.00000 0.00000 2.21492 A58 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A59 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A60 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A61 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.07488 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0.00000 -0.19798 D60 -2.55283 0.00000 0.00000 0.00000 0.00000 -2.55283 D61 2.31602 -0.00000 0.00000 -0.00000 -0.00000 2.31602 D62 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D64 -0.19860 -0.00000 0.00000 -0.00000 -0.00000 -0.19860 D65 -0.01736 -0.00000 0.00000 -0.00000 -0.00000 -0.01737 D66 2.92714 -0.00000 0.00000 -0.00000 -0.00000 2.92714 D67 -2.82682 -0.00000 0.00000 -0.00000 -0.00000 -2.82682 D68 0.52740 0.00000 0.00000 0.00000 0.00000 0.52740 D69 0.50755 -0.00000 0.00000 0.00000 0.00000 0.50755 D70 -2.42142 0.00000 0.00000 0.00000 0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 -0.00000 -0.00000 -0.28322 D72 2.63005 0.00000 0.00000 -0.00000 -0.00000 2.63005 D73 2.73020 0.00000 0.00000 0.00000 0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 0.00000 0.00000 -0.24281 D75 -0.13411 0.00000 0.00000 0.00000 0.00000 -0.13411 D76 2.99808 -0.00000 0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 0.00000 0.00000 0.00000 0.00000 1.18953 D78 -1.96146 0.00000 0.00000 -0.00000 -0.00000 -1.96147 D79 -2.73877 0.00000 0.00000 0.00000 0.00000 -2.73877 D80 0.39342 0.00000 0.00000 -0.00000 -0.00000 0.39342 D81 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12883 D84 0.00547 0.00000 0.00000 0.00000 0.00000 0.00548 D85 -3.03181 0.00000 0.00000 0.00000 0.00000 -3.03181 D86 0.11050 0.00000 0.00000 0.00000 0.00000 0.11051 D87 0.11739 0.00000 0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 0.00000 0.00000 0.00000 0.00000 -3.02348 D89 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D90 0.01490 -0.00000 0.00000 0.00000 0.00000 0.01490 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 0.00000 0.00000 -0.00000 -0.00000 3.13624 D94 -0.00502 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 0.00000 0.00000 3.13033 D100 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D103 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D105 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D106 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D107 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D108 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.211756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656323 5.300166 7.273758 2 9 0 -1.099480 7.914348 3.785417 3 9 0 3.869146 9.689598 3.897101 4 8 0 3.163498 5.665818 4.890977 5 1 0 3.405515 5.412053 3.975069 6 7 0 5.253991 7.414940 0.969931 7 7 0 4.531405 5.973121 2.538757 8 7 0 5.004475 7.103404 3.118489 9 7 0 2.029246 7.536622 8.473449 10 7 0 -0.436487 9.373225 15.434853 11 6 0 4.702009 6.212744 1.252107 12 6 0 5.421595 7.949198 2.162765 13 6 0 4.950758 7.250543 4.561534 14 6 0 3.547784 6.979956 5.064850 15 6 0 2.416742 8.033822 4.920151 16 6 0 1.072700 7.522450 4.550723 17 6 0 0.117282 8.364168 4.123494 18 6 0 0.322767 9.796415 4.260728 19 6 0 1.601274 10.198058 4.223805 20 6 0 2.639301 9.389602 4.383984 21 6 0 3.049289 7.611239 6.297495 22 6 0 2.282318 6.926658 7.356201 23 6 0 1.009574 5.508445 8.850580 24 6 0 1.306859 6.747569 9.340203 25 6 0 0.929818 7.292841 10.656127 26 6 0 0.311106 6.500611 11.628324 27 6 0 -0.042943 7.031018 12.855976 28 6 0 0.221334 8.374527 13.136119 29 6 0 0.843169 9.173781 12.173974 30 6 0 1.192693 8.634513 10.947927 31 6 0 -0.142719 8.927936 14.408423 32 1 0 4.417967 5.493847 0.497324 33 1 0 5.817514 8.929205 2.382236 34 1 0 0.867483 6.465243 4.643742 35 1 0 -0.515199 10.412346 4.580262 36 1 0 3.652430 8.412823 6.710760 37 1 0 0.450598 4.716010 9.324897 38 1 0 0.108163 5.453857 11.431944 39 1 0 -0.521323 6.410127 13.604715 40 1 0 1.048482 10.215461 12.392892 41 1 0 1.675478 9.245909 10.195856 42 1 0 5.290132 8.250756 4.813741 43 1 0 5.612938 6.511028 5.019339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157220 0.000000 3 F 5.963683 5.277427 0.000000 4 O 2.843049 4.944808 4.204347 0.000000 5 H 3.735444 5.156784 4.303305 0.980742 0.000000 6 N 7.560009 6.967278 3.957296 4.775373 4.057004 7 N 5.580251 6.085177 4.011968 2.738346 1.909298 8 N 5.632766 6.193600 2.929780 2.932159 2.480135 9 N 2.565163 5.648827 5.381775 4.197683 5.161718 10 N 9.358052 11.759135 12.319022 11.742150 12.719218 11 C 6.809500 6.555180 4.447265 3.988422 3.120341 12 C 6.878727 6.720017 2.906374 4.213782 3.712968 13 C 4.691847 6.135826 2.749608 2.411261 2.472198 14 C 3.358362 4.909898 2.968009 1.380168 1.914728 15 C 3.686540 3.696716 2.428519 2.483131 2.957115 16 C 3.562876 2.336159 3.597759 2.816788 3.197996 17 C 4.656277 1.340575 3.985538 4.141202 4.421481 18 C 5.574314 2.406426 3.566573 5.052603 5.367269 19 C 5.770147 3.563929 2.347022 4.840130 5.120840 20 C 5.102992 4.063636 1.356308 3.794521 4.071265 21 C 2.869582 4.859495 3.279274 2.403330 3.218226 22 C 1.744747 5.016232 4.702897 2.905775 3.871389 23 C 1.716983 5.991023 7.084924 4.510279 5.433271 24 C 2.547017 6.165021 6.696881 4.940943 5.913766 25 C 3.992365 7.191035 7.750389 6.393238 7.369055 26 C 4.713058 8.093182 9.088515 7.363754 8.326622 27 C 6.086420 9.174508 10.130841 8.694036 9.663510 28 C 6.773342 9.454731 10.019750 9.163831 10.141010 29 C 6.299065 8.702180 8.827753 8.410218 9.377540 30 C 4.983206 7.554750 7.615167 7.027366 7.993847 31 C 8.203700 10.714056 11.276660 10.590291 11.567465 32 H 7.320127 6.863862 5.428077 4.572467 3.623046 33 H 7.376478 7.130474 2.582469 4.897680 4.552496 34 H 2.982727 2.589511 4.468101 2.443746 2.828063 35 H 6.172909 2.685732 4.495727 6.013226 6.382883 36 H 3.740327 5.602389 3.097386 3.331171 4.068120 37 H 2.449935 6.581636 8.116897 5.284091 6.151152 38 H 4.439700 8.122918 9.426578 7.222483 8.153482 39 H 6.786396 9.950656 11.147597 9.490055 10.447310 40 H 7.122859 9.165014 8.967226 9.025036 9.974371 41 H 4.909980 7.111060 6.684561 6.570616 7.509305 42 H 5.287932 6.480567 2.220292 3.348199 3.509044 43 H 4.712048 6.967670 3.795200 2.594342 2.677865 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168022 6.627662 6.141275 0.000000 10 N 15.666857 14.232004 13.654632 7.610131 0.000000 11 C 1.352620 1.319846 2.090010 7.813072 15.412432 12 C 1.317716 2.199701 1.342671 7.176558 14.577150 13 C 3.608129 2.428846 1.451522 4.890823 12.318979 14 C 4.457434 2.891777 2.434237 3.772848 11.363939 15 C 4.902779 3.793326 3.287556 3.608779 10.976970 16 C 5.506072 4.290812 4.205443 4.037693 11.143038 17 C 6.101785 5.264312 5.146282 4.823126 11.369771 18 C 6.388877 5.940993 5.520454 5.075998 11.207883 19 C 5.628125 5.410651 4.730791 5.032482 11.424554 20 C 4.731982 4.319405 3.524518 4.530941 11.470940 21 C 5.769071 4.359840 3.766527 2.404336 9.937130 22 C 7.060716 5.401425 5.039800 1.297823 8.868044 23 C 9.151745 7.242812 7.166589 2.301187 7.770474 24 C 9.278292 7.566845 7.246289 1.376848 6.861347 25 C 10.608289 8.978017 8.570572 2.456065 5.388043 26 C 11.784289 10.035407 9.736958 3.738791 4.827056 27 C 13.018564 11.335291 10.968150 4.874028 3.505912 28 C 13.200931 11.689633 11.173499 5.070613 2.591198 29 C 12.168790 10.802069 10.178640 4.216746 3.508651 30 C 10.841675 9.431021 8.841611 2.833413 4.830365 31 C 14.560450 13.094553 12.541336 6.471252 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227539 2.129942 7.307060 14.480348 34 H 5.800023 4.254112 4.455149 4.142971 11.251879 35 H 7.436565 7.024434 6.599445 5.468171 10.904499 36 H 6.043004 4.912266 4.055492 2.551377 9.682531 37 H 10.008110 8.017793 8.059587 3.342596 7.733572 38 H 11.822822 9.946029 9.788177 4.096482 5.628621 39 H 13.928448 12.172775 11.873331 5.839887 3.483755 40 H 12.490527 11.279724 10.552219 4.847691 3.488269 41 H 10.063593 8.803330 8.109356 2.452243 5.650106 42 H 3.933799 3.307392 2.066857 4.953465 12.118668 43 H 4.164566 2.759048 2.081914 5.081886 12.380253 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056829 3.587854 1.514886 0.000000 15 C 4.689703 4.079152 2.676447 1.552685 0.000000 16 C 5.076227 4.979693 3.887593 2.585473 1.484732 17 C 5.821788 5.670308 4.979410 3.817138 2.455872 18 C 6.408764 5.814784 5.290581 4.356581 2.815369 19 C 5.859034 4.888774 4.474477 3.853887 2.415327 20 C 4.914859 3.840538 3.154350 2.663703 1.474838 21 C 5.490283 4.778916 2.599854 1.471879 1.573457 22 C 6.604888 6.154058 3.877581 2.618117 2.679221 23 C 8.477435 8.375564 6.079782 4.789531 4.879132 24 C 8.788082 8.360059 6.030478 4.832639 4.735309 25 C 10.189781 9.630372 7.301630 6.181749 5.971718 26 C 11.270704 10.854138 8.486948 7.333829 7.196112 27 C 12.563197 12.043629 9.684163 8.578903 8.368572 28 C 12.883302 12.150642 9.856687 8.840558 8.511053 29 C 11.955984 11.076366 8.861171 7.916277 7.509566 30 C 10.591940 9.774065 7.538199 6.549398 6.180066 31 C 14.280486 13.486128 11.212420 10.233122 9.868008 32 H 1.080367 3.132046 4.459558 4.881397 5.478848 33 H 3.146538 1.079507 2.884183 4.018416 4.336816 34 H 5.125479 5.394192 4.158917 2.761572 2.221947 35 H 7.478806 6.867089 6.314589 5.340783 3.790670 36 H 5.978199 4.901954 2.766897 2.184738 2.208359 37 H 9.245791 9.298411 7.026017 5.732888 5.854518 38 H 11.194124 10.971644 8.595426 7.395935 7.374904 39 H 13.413019 12.984807 10.603258 9.476900 9.310760 40 H 12.388990 11.354099 9.238433 8.391376 7.904020 41 H 9.917188 8.957979 6.815755 5.913315 5.463669 42 H 4.145433 2.671310 1.085913 2.171120 2.883531 43 H 3.887261 3.203898 1.093138 2.118213 3.541809 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411932 1.453406 0.000000 19 C 2.746843 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355212 1.325428 0.000000 21 C 2.639318 3.726908 4.044421 3.617813 2.644275 22 C 3.112692 4.147796 4.653741 4.580151 3.876546 23 C 4.748576 5.594344 6.318634 6.614351 6.137579 24 C 4.857406 5.589503 6.005412 6.178195 5.772335 25 C 6.111391 6.669577 6.894746 7.089846 6.830705 26 C 7.191426 7.735172 8.071179 8.376309 8.139240 27 C 8.394248 8.835112 9.036563 9.340663 9.194129 28 C 8.669480 9.013231 8.989139 9.201024 9.136564 29 C 7.803431 8.123583 7.954744 8.051649 7.997288 30 C 6.494252 6.913934 6.842911 6.915594 6.763741 31 C 10.031295 10.303649 10.195422 10.410627 10.413556 32 H 5.633479 6.315358 7.031783 6.629482 5.783311 33 H 5.403199 5.986977 5.871374 4.772635 3.784177 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191735 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685004 2.719268 37 H 5.572778 6.361976 7.174445 7.576150 7.144614 38 H 7.249870 7.866603 8.386311 8.757517 8.459935 39 H 9.260288 9.701527 9.974443 10.337084 10.192580 40 H 8.291713 8.525102 8.175228 8.187788 8.207031 41 H 5.933058 6.330799 6.112170 6.047932 5.893001 42 H 4.287929 5.219931 5.231596 4.212800 2.916944 43 H 4.675076 5.868467 6.273370 5.506407 4.187169 21 22 23 24 25 21 C 0.000000 22 C 1.475722 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611103 2.218075 1.365115 0.000000 25 C 4.857079 3.585088 2.539769 1.473477 0.000000 26 C 6.094988 4.724217 3.031189 2.507590 1.398427 27 C 7.274080 5.972040 4.412394 3.776634 2.419535 28 C 7.439537 6.304873 5.215514 4.270167 2.796847 29 C 6.468501 5.507417 4.950487 3.759224 2.418533 30 C 5.110828 4.123657 3.768912 2.481606 1.397975 31 C 8.815314 7.721382 6.626485 5.704570 4.231264 32 H 6.324445 7.325172 9.021876 9.457660 10.890585 33 H 4.972862 6.422471 8.755419 8.574314 9.748053 34 H 2.967909 3.093881 4.316612 4.725411 6.069397 35 H 4.847748 5.261365 6.678981 6.277541 6.981083 36 H 1.084945 2.121907 4.472016 3.897274 4.922692 37 H 4.929575 3.481081 1.079530 2.204688 2.939708 38 H 6.298182 4.848482 2.734769 2.736045 2.158442 39 H 8.221156 6.868124 5.075281 4.652115 3.402817 40 H 6.923804 6.140588 5.891136 4.627303 3.401785 41 H 4.444853 3.716290 4.027633 2.666406 2.140639 42 H 2.762586 4.155031 6.491495 6.214088 7.352782 43 H 3.068623 4.089829 6.072441 6.104764 7.369954 26 27 28 29 30 26 C 0.000000 27 C 1.383406 0.000000 28 C 2.406879 1.397619 0.000000 29 C 2.779688 2.416973 1.396857 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453231 1.434417 2.454624 3.720813 32 H 11.907100 13.228715 13.625314 12.754029 11.378985 33 H 11.032168 12.151021 12.135521 10.985538 9.738936 34 H 7.006796 8.281895 8.728307 8.002572 6.674897 35 H 8.103062 8.952310 8.825977 7.813044 6.828231 36 H 6.245273 7.302660 7.284169 6.190129 4.904390 37 H 2.917196 4.251043 5.287979 5.305005 4.305763 38 H 1.084179 2.130290 3.383391 3.863765 3.395151 39 H 2.146450 1.083956 2.151741 3.398035 3.865781 40 H 3.863729 3.397990 2.150720 1.084055 2.146652 41 H 3.383805 3.864577 3.393963 2.147299 1.082820 42 H 8.619295 9.726613 9.745255 8.648726 7.386780 43 H 8.472793 9.678444 9.920894 9.001652 7.693888 31 32 33 34 35 31 C 0.000000 32 H 15.037004 0.000000 33 H 13.422128 4.160928 0.000000 34 H 10.120986 5.544577 5.973971 0.000000 35 H 9.946605 8.074537 6.865441 4.182758 0.000000 36 H 8.597819 6.907479 4.867274 3.977634 5.089818 37 H 6.628316 9.709330 9.734235 5.014660 7.476133 38 H 4.581658 11.753380 11.250420 6.905010 8.480610 39 H 2.669953 14.037088 13.132807 9.068123 9.872109 40 H 2.671899 13.234486 11.162945 8.610820 7.970009 41 H 4.599203 10.754568 8.849260 6.261863 6.139587 42 H 11.046825 5.195448 2.578884 4.772503 6.199101 43 H 11.274924 4.786568 3.583817 4.760517 7.277853 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603551 2.258612 0.000000 39 H 8.304072 4.704413 2.455939 0.000000 40 H 6.505126 6.325663 4.947777 4.291080 0.000000 41 H 4.092464 4.772723 4.285330 4.948526 2.481960 42 H 2.511377 7.501069 8.858671 10.697763 8.904784 43 H 3.212682 6.957706 8.517140 10.552157 9.430078 41 42 43 41 H 0.000000 42 H 6.559208 0.000000 43 H 7.055458 1.781328 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239563 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8481803029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8147252411 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= -0.000013 0.000009 -0.000006 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(RCAM-B3LYP) = -1754.13301134 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 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 0.000000324 0.000000346 -0.000000046 2 9 -0.000000032 -0.000000404 0.000000139 3 9 -0.000000320 -0.000000225 -0.000000151 4 8 -0.000000060 0.000000231 0.000000232 5 1 0.000000125 -0.000000060 0.000000274 6 7 -0.000000226 -0.000000062 -0.000000470 7 7 0.000000067 0.000000087 -0.000000178 8 7 -0.000000211 0.000000046 -0.000000241 9 7 0.000000066 0.000000024 -0.000000577 10 7 -0.000000104 0.000000357 0.000000974 11 6 -0.000000475 -0.000000358 -0.000000104 12 6 0.000000142 0.000001023 0.000000310 13 6 0.000000014 0.000000356 -0.000000299 14 6 -0.000000548 -0.000000111 0.000000036 15 6 -0.000000396 -0.000000283 -0.000000033 16 6 0.000000350 -0.000000095 0.000000247 17 6 -0.000000537 -0.000000015 0.000000098 18 6 0.000000014 -0.000000469 -0.000000023 19 6 -0.000000205 -0.000000536 0.000000101 20 6 -0.000000449 0.000000396 -0.000000468 21 6 -0.000000280 -0.000000321 -0.000000093 22 6 0.000000341 0.000000134 0.000000189 23 6 -0.000000273 -0.000001290 0.000000042 24 6 0.000000740 0.000000903 0.000000519 25 6 0.000000100 0.000000820 -0.000000181 26 6 0.000000471 -0.000000646 -0.000000359 27 6 -0.000000069 0.000000649 0.000001048 28 6 0.000000135 0.000000134 0.000000071 29 6 -0.000000003 -0.000000719 -0.000000025 30 6 -0.000000161 -0.000000470 0.000000556 31 6 0.000000734 0.000000038 -0.000001253 32 1 -0.000000044 -0.000000036 0.000000044 33 1 -0.000000589 -0.000000525 -0.000000287 34 1 0.000000013 -0.000000306 0.000000098 35 1 -0.000000356 -0.000000356 -0.000000119 36 1 -0.000000010 0.000000205 -0.000000056 37 1 0.000000362 0.000000143 0.000000154 38 1 0.000000365 0.000000094 0.000000188 39 1 0.000000442 0.000000256 0.000000107 40 1 0.000000064 0.000000551 0.000000010 41 1 0.000000316 0.000000492 -0.000000523 42 1 -0.000000194 0.000000195 -0.000000152 43 1 0.000000356 -0.000000193 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001014 RMS 0.000000203 Search for a local minimum. Step number 3 out of a maximum of 200 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= 3.50D-11 DEPred=-1.21D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 3.21D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00782 0.01011 0.01090 0.01161 0.01231 Eigenvalues --- 0.01478 0.01591 0.01648 0.01649 0.01690 Eigenvalues --- 0.01801 0.01834 0.01926 0.01931 0.02055 Eigenvalues --- 0.02116 0.02126 0.02137 0.02158 0.02177 Eigenvalues --- 0.02184 0.02211 0.02214 0.02221 0.02238 Eigenvalues --- 0.02242 0.02298 0.02364 0.02473 0.02502 Eigenvalues --- 0.02546 0.02558 0.02599 0.02632 0.02777 Eigenvalues --- 0.02818 0.03254 0.04595 0.04665 0.05622 Eigenvalues --- 0.08354 0.09063 0.09113 0.11308 0.12765 Eigenvalues --- 0.14960 0.15283 0.15712 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16169 0.17601 0.20217 0.20671 0.21997 Eigenvalues --- 0.22198 0.22288 0.22671 0.22980 0.23166 Eigenvalues --- 0.23338 0.23731 0.23964 0.24070 0.24372 Eigenvalues --- 0.24564 0.24712 0.24903 0.24999 0.25000 Eigenvalues --- 0.25000 0.25081 0.28689 0.30102 0.30580 Eigenvalues --- 0.31406 0.32570 0.32920 0.33428 0.34529 Eigenvalues --- 0.35051 0.35252 0.35297 0.35386 0.35403 Eigenvalues --- 0.35510 0.35514 0.35555 0.35834 0.35903 Eigenvalues --- 0.35949 0.36123 0.36438 0.36854 0.38274 Eigenvalues --- 0.40564 0.41850 0.42476 0.45587 0.46051 Eigenvalues --- 0.46358 0.47338 0.47977 0.48490 0.48763 Eigenvalues --- 0.49191 0.51219 0.51528 0.53011 0.53683 Eigenvalues --- 0.54704 0.55522 0.56946 0.58763 0.59648 Eigenvalues --- 0.62135 0.64994 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.66880551D-11. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.81911317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 -0.00000 0.00000 -0.00000 -0.00000 2.53332 R4 2.56305 -0.00000 0.00000 -0.00000 -0.00000 2.56305 R5 1.85333 -0.00000 0.00000 -0.00000 -0.00000 1.85333 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 0.00000 0.00000 -0.00000 -0.00000 2.49415 R11 2.53728 0.00000 0.00000 0.00000 0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 -0.00000 0.00000 -0.00000 -0.00000 2.45253 R14 2.60187 0.00000 0.00000 -0.00000 -0.00000 2.60187 R15 2.18600 0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R18 2.86272 0.00000 0.00000 0.00000 0.00000 2.86272 R19 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R20 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R21 2.93415 -0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 -0.00000 0.00000 -0.00000 -0.00000 2.78145 R23 2.80574 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 -0.00000 0.00000 0.00000 0.00000 2.78704 R25 2.97340 -0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R27 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R28 2.74654 -0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 -0.00000 0.00000 -0.00000 -0.00000 2.53340 R30 2.05595 -0.00000 0.00000 0.00000 0.00000 2.05595 R31 2.50470 -0.00000 0.00000 -0.00000 -0.00000 2.50469 R32 2.78871 -0.00000 0.00000 -0.00000 -0.00000 2.78871 R33 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R34 2.57969 0.00000 0.00000 0.00000 0.00000 2.57969 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R36 2.78447 0.00000 0.00000 -0.00000 -0.00000 2.78447 R37 2.64264 0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 -0.00000 0.00000 -0.00000 -0.00000 2.64179 R39 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R40 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 -0.00000 0.00000 -0.00000 -0.00000 2.71066 R45 2.61587 -0.00000 0.00000 -0.00000 -0.00000 2.61587 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A1 1.54946 0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A5 1.90631 0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 -0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21275 0.00000 0.00000 0.00000 0.00000 2.21275 A14 2.14254 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 0.00000 0.00000 -0.00000 -0.00000 1.92461 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A18 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A19 1.87657 0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 -0.00000 0.00000 0.00000 0.00000 2.01718 A23 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A24 2.12050 -0.00000 0.00000 -0.00000 -0.00000 2.12049 A25 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A26 2.03626 0.00000 0.00000 -0.00000 -0.00000 2.03626 A27 2.15065 -0.00000 0.00000 -0.00000 -0.00000 2.15065 A28 1.94203 0.00000 0.00000 0.00000 0.00000 1.94203 A29 2.08199 -0.00000 0.00000 -0.00000 -0.00000 2.08199 A30 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A31 2.10280 -0.00000 0.00000 0.00000 0.00000 2.10280 A32 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A33 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A34 2.11250 0.00000 0.00000 0.00000 0.00000 2.11250 A35 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A36 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A37 2.01248 0.00000 0.00000 0.00000 0.00000 2.01248 A38 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06772 A39 2.18097 0.00000 0.00000 0.00000 0.00000 2.18097 A40 2.16616 0.00000 0.00000 0.00000 0.00000 2.16616 A41 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 A42 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A43 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A44 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 A45 2.03487 -0.00000 0.00000 0.00000 0.00000 2.03487 A46 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A47 1.93745 0.00000 0.00000 -0.00000 -0.00000 1.93745 A48 1.93734 0.00000 0.00000 0.00000 0.00000 1.93734 A49 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A50 2.19571 -0.00000 0.00000 -0.00000 -0.00000 2.19571 A51 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A52 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A53 2.10540 0.00000 0.00000 0.00000 0.00000 2.10541 A54 2.24143 0.00000 0.00000 -0.00000 -0.00000 2.24143 A55 1.99179 -0.00000 0.00000 0.00000 0.00000 1.99179 A56 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A57 2.21492 -0.00000 0.00000 -0.00000 -0.00000 2.21492 A58 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A59 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A60 2.07348 -0.00000 0.00000 0.00000 0.00000 2.07348 A61 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.10169 0.00000 0.00000 0.00000 0.00000 2.10170 A66 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A67 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A68 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A69 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A70 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A71 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A72 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A73 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A74 2.07232 -0.00000 0.00000 0.00000 0.00000 2.07232 A75 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A76 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.01173 0.00000 0.00000 -0.00000 -0.00000 0.01173 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D3 -0.01232 -0.00000 0.00000 0.00000 0.00000 -0.01232 D4 3.12766 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0.00000 -0.00000 -0.00000 -0.19799 D60 -2.55283 -0.00000 0.00000 -0.00000 -0.00000 -2.55283 D61 2.31602 0.00000 0.00000 0.00000 0.00000 2.31602 D62 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D64 -0.19860 0.00000 0.00000 0.00000 0.00000 -0.19860 D65 -0.01737 -0.00000 0.00000 0.00000 0.00000 -0.01736 D66 2.92714 0.00000 0.00000 0.00000 0.00000 2.92714 D67 -2.82682 0.00000 0.00000 0.00000 0.00000 -2.82682 D68 0.52740 -0.00000 0.00000 -0.00000 -0.00000 0.52740 D69 0.50755 -0.00000 0.00000 -0.00000 -0.00000 0.50755 D70 -2.42142 -0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 0.00000 0.00000 -0.28322 D72 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 D73 2.73020 -0.00000 0.00000 0.00000 0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 -0.00000 -0.00000 -0.13411 D76 2.99808 0.00000 0.00000 0.00000 0.00000 2.99809 D77 1.18953 -0.00000 0.00000 -0.00000 -0.00000 1.18953 D78 -1.96147 0.00000 0.00000 0.00000 0.00000 -1.96146 D79 -2.73877 -0.00000 0.00000 -0.00000 -0.00000 -2.73877 D80 0.39342 0.00000 0.00000 0.00000 0.00000 0.39342 D81 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D82 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D83 -3.12883 0.00000 0.00000 0.00000 0.00000 -3.12882 D84 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D85 -3.03181 -0.00000 0.00000 -0.00000 -0.00000 -3.03181 D86 0.11051 -0.00000 0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 -0.00000 0.00000 0.00000 0.00000 0.11739 D88 -3.02348 -0.00000 0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 0.00000 0.00000 -0.00000 -0.00000 -3.13519 D90 0.01490 -0.00000 0.00000 -0.00000 -0.00000 0.01490 D91 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12741 0.00000 0.00000 0.00000 0.00000 -3.12741 D93 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D94 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00502 D95 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D98 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13033 D100 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D103 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D104 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D107 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D112 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.772384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300164 7.273759 2 9 0 -1.099477 7.914342 3.785420 3 9 0 3.869149 9.689592 3.897102 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405516 5.412047 3.975073 6 7 0 5.253983 7.414955 0.969930 7 7 0 4.531400 5.973128 2.538751 8 7 0 5.004473 7.103407 3.118488 9 7 0 2.029249 7.536620 8.473449 10 7 0 -0.436494 9.373228 15.434850 11 6 0 4.702000 6.212758 1.252102 12 6 0 5.421591 7.949206 2.162767 13 6 0 4.950760 7.250539 4.561534 14 6 0 3.547786 6.979951 5.064852 15 6 0 2.416744 8.033818 4.920153 16 6 0 1.072702 7.522445 4.550726 17 6 0 0.117284 8.364163 4.123497 18 6 0 0.322770 9.796410 4.260729 19 6 0 1.601277 10.198053 4.223805 20 6 0 2.639304 9.389597 4.383984 21 6 0 3.049292 7.611234 6.297496 22 6 0 2.282322 6.926655 7.356203 23 6 0 1.009575 5.508443 8.850581 24 6 0 1.306861 6.747568 9.340204 25 6 0 0.929818 7.292842 10.656126 26 6 0 0.311103 6.500613 11.628323 27 6 0 -0.042948 7.031022 12.855975 28 6 0 0.221332 8.374531 13.136116 29 6 0 0.843171 9.173782 12.173971 30 6 0 1.192695 8.634513 10.947926 31 6 0 -0.142721 8.927942 14.408419 32 1 0 4.417955 5.493865 0.497315 33 1 0 5.817511 8.929211 2.382243 34 1 0 0.867485 6.465238 4.643745 35 1 0 -0.515197 10.412341 4.580261 36 1 0 3.652434 8.412819 6.710761 37 1 0 0.450596 4.716010 9.324897 38 1 0 0.108159 5.453859 11.431944 39 1 0 -0.521330 6.410134 13.604714 40 1 0 1.048485 10.215463 12.392889 41 1 0 1.675483 9.245908 10.195854 42 1 0 5.290135 8.250750 4.813745 43 1 0 5.612941 6.511020 5.019335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963681 5.277427 0.000000 4 O 2.843047 4.944807 4.204346 0.000000 5 H 3.735442 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967268 3.957281 4.775379 4.057013 7 N 5.580255 6.085168 4.011957 2.738352 1.909305 8 N 5.632767 6.193595 2.929770 2.932164 2.480141 9 N 2.565163 5.648825 5.381773 4.197681 5.161716 10 N 9.358052 11.759129 12.319021 11.742149 12.719217 11 C 6.809503 6.555167 4.447251 3.988428 3.120349 12 C 6.878728 6.720011 2.906362 4.213787 3.712975 13 C 4.691848 6.135825 2.749606 2.411262 2.472199 14 C 3.358361 4.909897 2.968008 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421480 18 C 5.574311 2.406425 3.566573 5.052603 5.367268 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859495 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991019 7.084923 4.510278 5.433269 24 C 2.547017 6.165019 6.696879 4.940941 5.913764 25 C 3.992365 7.191030 7.750387 6.393236 7.369053 26 C 4.713058 8.093176 9.088512 7.363753 8.326620 27 C 6.086421 9.174502 10.130839 8.694035 9.663509 28 C 6.773342 9.454725 10.019747 9.163830 10.141008 29 C 6.299064 8.702176 8.827750 8.410216 9.377537 30 C 4.983205 7.554747 7.615164 7.027364 7.993844 31 C 8.203700 10.714050 11.276657 10.590289 11.567463 32 H 7.320131 6.863847 5.428063 4.572473 3.623055 33 H 7.376475 7.130469 2.582458 4.897683 4.552502 34 H 2.982723 2.589511 4.468101 2.443745 2.828062 35 H 6.172907 2.685732 4.495727 6.013226 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068119 37 H 2.449935 6.581631 8.116895 5.284089 6.151150 38 H 4.439700 8.122912 9.426576 7.222482 8.153481 39 H 6.786397 9.950650 11.147595 9.490055 10.447310 40 H 7.122859 9.165011 8.967223 9.025034 9.974369 41 H 4.909979 7.111058 6.684557 6.570613 7.509302 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712050 6.967669 3.795199 2.594341 2.677862 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141274 0.000000 10 N 15.666852 14.232006 13.654632 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577146 13 C 3.608129 2.428846 1.451522 4.890823 12.318982 14 C 4.457434 2.891777 2.434237 3.772847 11.363940 15 C 4.902772 3.793321 3.287552 3.608778 10.976969 16 C 5.506066 4.290806 4.205439 4.037690 11.143034 17 C 6.101775 5.264303 5.146277 4.823124 11.369766 18 C 6.388861 5.940981 5.520446 5.075997 11.207879 19 C 5.628108 5.410639 4.730783 5.032481 11.424551 20 C 4.731968 4.319395 3.524510 4.530940 11.470939 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060714 5.401426 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608285 8.978019 8.570572 2.456065 5.388043 26 C 11.784287 10.035410 9.736959 3.738792 4.827056 27 C 13.018562 11.335295 10.968152 4.874029 3.505909 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802069 10.178638 4.216746 3.508653 30 C 10.841669 9.431020 8.841609 2.833413 4.830366 31 C 14.560444 13.094554 12.541335 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573067 16.178537 33 H 2.145965 3.227539 2.129941 7.307053 14.480341 34 H 5.800021 4.254109 4.455147 4.142969 11.251876 35 H 7.436548 7.024423 6.599438 5.468171 10.904497 36 H 6.042998 4.912264 4.055489 2.551377 9.682533 37 H 10.008112 8.017798 8.059589 3.342596 7.733571 38 H 11.822823 9.946034 9.788180 4.096483 5.628619 39 H 13.928448 12.172780 11.873334 5.839888 3.483751 40 H 12.490518 11.279722 10.552216 4.847691 3.488273 41 H 10.063584 8.803328 8.109352 2.452243 5.650109 42 H 3.933799 3.307391 2.066857 4.953463 12.118667 43 H 4.164568 2.759049 2.081916 5.081890 12.380261 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689696 4.079147 2.676447 1.552684 0.000000 16 C 5.076219 4.979689 3.887593 2.585472 1.484731 17 C 5.821776 5.670302 4.979410 3.817138 2.455872 18 C 6.408748 5.814773 5.290580 4.356580 2.815369 19 C 5.859017 4.888762 4.474476 3.853886 2.415326 20 C 4.914845 3.840528 3.154350 2.663703 1.474838 21 C 5.490280 4.778913 2.599855 1.471879 1.573457 22 C 6.604887 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789530 4.879130 24 C 8.788082 8.360056 6.030478 4.832638 4.735307 25 C 10.189780 9.630368 7.301631 6.181748 5.971716 26 C 11.270705 10.854135 8.486949 7.333828 7.196109 27 C 12.563198 12.043626 9.684165 8.578903 8.368570 28 C 12.883301 12.150637 9.856688 8.840558 8.511050 29 C 11.955980 11.076359 8.861171 7.916276 7.509563 30 C 10.591937 9.774059 7.538199 6.549397 6.180064 31 C 14.280484 13.486121 11.212420 10.233121 9.868004 32 H 1.080367 3.132046 4.459558 4.881397 5.478841 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125475 5.394191 4.158917 2.761571 2.221947 35 H 7.478789 6.867078 6.314588 5.340783 3.790670 36 H 5.978195 4.901949 2.766897 2.184738 2.208359 37 H 9.245794 9.298411 7.026019 5.732888 5.854516 38 H 11.194128 10.971644 8.595428 7.395936 7.374902 39 H 13.413021 12.984806 10.603261 9.476900 9.310759 40 H 12.388985 11.354091 9.238433 8.391375 7.904018 41 H 9.917182 8.957971 6.815754 5.913313 5.463667 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734951 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748573 5.594340 6.318632 6.614348 6.137578 24 C 4.857403 5.589500 6.005409 6.178192 5.772334 25 C 6.111387 6.669572 6.894743 7.089842 6.830702 26 C 7.191422 7.735166 8.071175 8.376305 8.139238 27 C 8.394244 8.835107 9.036558 9.340659 9.194127 28 C 8.669475 9.013226 8.989134 9.201019 9.136562 29 C 7.803427 8.123579 7.954740 8.051646 7.997285 30 C 6.494249 6.913931 6.842908 6.915591 6.763739 31 C 10.031290 10.303644 10.195417 10.410622 10.413553 32 H 5.633471 6.315344 7.031765 6.629463 5.783297 33 H 5.403195 5.986972 5.871365 4.772624 3.784167 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685004 2.719268 37 H 5.572774 6.361971 7.174441 7.576147 7.144612 38 H 7.249866 7.866598 8.386307 8.757514 8.459933 39 H 9.260284 9.701522 9.974438 10.337080 10.192578 40 H 8.291710 8.525098 8.175225 8.187785 8.207029 41 H 5.933055 6.330797 6.112169 6.047930 5.892998 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768912 2.481605 1.397975 31 C 8.815313 7.721381 6.626486 5.704570 4.231263 32 H 6.324443 7.325173 9.021880 9.457662 10.890586 33 H 4.972857 6.422466 8.755416 8.574308 9.748046 34 H 2.967909 3.093881 4.316609 4.725409 6.069394 35 H 4.847750 5.261366 6.678980 6.277540 6.981081 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481081 1.079529 2.204689 2.939708 38 H 6.298182 4.848482 2.734770 2.736046 2.158442 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923804 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352780 43 H 3.068626 4.089832 6.072445 6.104768 7.369960 26 27 28 29 30 26 C 0.000000 27 C 1.383407 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396857 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718443 2.453230 1.434417 2.454623 3.720812 32 H 11.907103 13.228718 13.625313 12.754026 11.378982 33 H 11.032162 12.151015 12.135513 10.985527 9.738927 34 H 7.006792 8.281891 8.728303 8.002569 6.674895 35 H 8.103059 8.952306 8.825973 7.813042 6.828231 36 H 6.245274 7.302662 7.284169 6.190129 4.904389 37 H 2.917196 4.251044 5.287979 5.305004 4.305763 38 H 1.084179 2.130291 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619293 9.726611 9.745252 8.648723 7.386776 43 H 8.472799 9.678451 9.920900 9.001657 7.693893 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120982 5.544572 5.973970 0.000000 35 H 9.946601 8.074518 6.865431 4.182758 0.000000 36 H 8.597819 6.907476 4.867267 3.977633 5.089820 37 H 6.628317 9.709336 9.734233 5.014656 7.476130 38 H 4.581658 11.753385 11.250416 6.905006 8.480606 39 H 2.669952 14.037093 13.132802 9.068120 9.872104 40 H 2.671898 13.234481 11.162933 8.610818 7.970008 41 H 4.599203 10.754563 8.849249 6.261861 6.139587 42 H 11.046822 5.195448 2.578883 4.772503 6.199102 43 H 11.274930 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258613 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505125 6.325664 4.947777 4.291079 0.000000 41 H 4.092462 4.772723 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858670 10.697762 8.904780 43 H 3.212686 6.957710 8.517146 10.552165 9.430083 41 42 43 41 H 0.000000 42 H 6.559203 0.000000 43 H 7.055462 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239569 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8488447795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8153896830 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= 0.000008 -0.000005 0.000003 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(RCAM-B3LYP) = -1754.13301134 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 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 0.000000309 0.000000009 0.000000172 2 9 -0.000000171 -0.000000424 0.000000140 3 9 -0.000000307 0.000000002 -0.000000184 4 8 0.000000070 -0.000000029 0.000000024 5 1 0.000000033 -0.000000020 0.000000068 6 7 -0.000000275 -0.000000091 -0.000000144 7 7 -0.000000154 -0.000000022 0.000000053 8 7 -0.000000084 0.000000076 -0.000000180 9 7 0.000000146 0.000000045 -0.000000068 10 7 0.000000307 0.000000247 0.000000167 11 6 -0.000000003 -0.000000062 -0.000000125 12 6 -0.000000251 0.000000094 -0.000000070 13 6 -0.000000117 0.000000136 -0.000000127 14 6 -0.000000058 0.000000025 -0.000000011 15 6 -0.000000145 -0.000000076 -0.000000047 16 6 -0.000000106 -0.000000213 0.000000041 17 6 -0.000000142 -0.000000229 0.000000041 18 6 -0.000000337 -0.000000365 -0.000000031 19 6 -0.000000327 -0.000000135 -0.000000097 20 6 -0.000000249 -0.000000136 -0.000000066 21 6 -0.000000072 0.000000042 -0.000000021 22 6 -0.000000001 0.000000038 -0.000000037 23 6 0.000000177 -0.000000111 0.000000071 24 6 0.000000206 0.000000164 0.000000176 25 6 0.000000221 0.000000180 0.000000055 26 6 0.000000284 0.000000030 0.000000112 27 6 0.000000300 0.000000149 0.000000208 28 6 0.000000294 0.000000136 0.000000051 29 6 0.000000075 0.000000068 -0.000000000 30 6 0.000000066 0.000000067 0.000000014 31 6 0.000000074 0.000000161 -0.000000133 32 1 -0.000000099 -0.000000142 0.000000021 33 1 -0.000000330 0.000000025 -0.000000243 34 1 0.000000006 -0.000000198 0.000000107 35 1 -0.000000313 -0.000000350 -0.000000021 36 1 -0.000000069 0.000000120 -0.000000095 37 1 0.000000328 -0.000000050 0.000000230 38 1 0.000000366 0.000000029 0.000000183 39 1 0.000000397 0.000000109 0.000000183 40 1 0.000000032 0.000000219 -0.000000076 41 1 0.000000025 0.000000155 -0.000000099 42 1 -0.000000145 0.000000167 -0.000000164 43 1 0.000000037 0.000000163 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000424 RMS 0.000000166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-11 DEPred=-1.77D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 2.30D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00806 0.01012 0.01087 0.01160 0.01231 Eigenvalues --- 0.01489 0.01583 0.01648 0.01672 0.01760 Eigenvalues --- 0.01798 0.01877 0.01929 0.01934 0.02059 Eigenvalues --- 0.02123 0.02125 0.02141 0.02171 0.02179 Eigenvalues --- 0.02188 0.02209 0.02214 0.02217 0.02238 Eigenvalues --- 0.02242 0.02338 0.02462 0.02501 0.02531 Eigenvalues --- 0.02549 0.02576 0.02594 0.02735 0.02790 Eigenvalues --- 0.03156 0.03933 0.04578 0.05135 0.05796 Eigenvalues --- 0.08718 0.09101 0.09291 0.11434 0.13114 Eigenvalues --- 0.15147 0.15435 0.15709 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16117 0.17564 0.20538 0.20906 0.21962 Eigenvalues --- 0.22435 0.22666 0.22926 0.23064 0.23239 Eigenvalues --- 0.23479 0.23700 0.23978 0.24093 0.24505 Eigenvalues --- 0.24570 0.24701 0.24817 0.24997 0.24999 Eigenvalues --- 0.25000 0.25629 0.29123 0.30390 0.30609 Eigenvalues --- 0.31503 0.32898 0.32961 0.33473 0.34375 Eigenvalues --- 0.35051 0.35111 0.35305 0.35318 0.35397 Eigenvalues --- 0.35421 0.35522 0.35561 0.35614 0.35904 Eigenvalues --- 0.35937 0.35979 0.36190 0.36994 0.38151 Eigenvalues --- 0.40570 0.42018 0.42377 0.45859 0.46062 Eigenvalues --- 0.46604 0.47477 0.47835 0.48089 0.48822 Eigenvalues --- 0.49234 0.50915 0.51305 0.53100 0.53592 Eigenvalues --- 0.54659 0.55522 0.56943 0.58749 0.59553 Eigenvalues --- 0.61812 0.64950 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.96215761D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.05717074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 -0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 -0.00000 0.00000 -0.00000 -0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R18 2.86272 0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R20 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R21 2.93415 -0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 -0.00000 0.00000 -0.00000 -0.00000 2.78145 R23 2.80573 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 -0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 -0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 0.00000 -0.00000 -0.00000 2.50469 R32 2.78871 -0.00000 0.00000 -0.00000 -0.00000 2.78871 R33 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R34 2.57969 0.00000 0.00000 0.00000 0.00000 2.57969 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 -0.00000 0.00000 -0.00000 -0.00000 2.64179 R39 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 0.00000 0.00000 -0.00000 -0.00000 2.71066 R45 2.61587 -0.00000 0.00000 -0.00000 -0.00000 2.61587 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A1 1.54946 0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A7 2.28537 0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 0.00000 0.00000 -0.00000 -0.00000 1.95508 A9 2.00147 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21275 -0.00000 0.00000 0.00000 0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A19 1.87657 -0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 0.00000 0.00000 0.00000 0.00000 2.01718 A23 2.00378 0.00000 0.00000 -0.00000 -0.00000 2.00378 A24 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A26 2.03626 0.00000 0.00000 0.00000 0.00000 2.03626 A27 2.15065 0.00000 0.00000 -0.00000 -0.00000 2.15065 A28 1.94203 0.00000 0.00000 0.00000 0.00000 1.94203 A29 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A30 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 -0.00000 0.00000 -0.00000 -0.00000 2.10280 A32 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A33 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A34 2.11250 -0.00000 0.00000 0.00000 0.00000 2.11250 A35 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A36 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A37 2.01248 0.00000 0.00000 0.00000 0.00000 2.01248 A38 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06772 A39 2.18097 -0.00000 0.00000 0.00000 0.00000 2.18097 A40 2.16616 -0.00000 0.00000 -0.00000 -0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 0.00000 0.00000 2.13157 A43 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A44 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 A45 2.03487 0.00000 0.00000 -0.00000 -0.00000 2.03487 A46 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A47 1.93745 -0.00000 0.00000 0.00000 0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A50 2.19571 0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A53 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10541 A54 2.24143 0.00000 0.00000 0.00000 0.00000 2.24143 A55 1.99179 -0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A57 2.21492 0.00000 0.00000 0.00000 0.00000 2.21492 A58 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A59 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A60 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A61 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A66 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A67 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A68 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A69 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A70 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A71 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A72 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A73 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A74 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 A75 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A76 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14066 A77 3.14184 0.00000 0.00000 0.00001 0.00001 3.14185 D1 0.01173 0.00000 0.00000 -0.00000 -0.00000 0.01173 D2 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D3 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D4 3.12766 0.00000 0.00000 0.00000 0.00000 3.12766 D5 -0.81165 -0.00000 0.00000 -0.00000 -0.00000 -0.81165 D6 1.73499 -0.00000 0.00000 0.00000 0.00000 1.73499 D7 2.95854 0.00000 0.00000 0.00000 0.00000 2.95854 D8 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D9 3.13308 0.00000 0.00000 0.00000 0.00000 3.13308 D10 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D11 -3.11252 -0.00000 0.00000 -0.00000 -0.00000 -3.11252 D12 0.00446 0.00000 0.00000 0.00000 0.00000 0.00446 D13 3.10746 0.00000 0.00000 0.00000 0.00000 3.10746 D14 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D15 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D16 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D17 3.11429 -0.00000 0.00000 0.00000 0.00000 3.11429 D18 -3.10781 -0.00000 0.00000 -0.00000 -0.00000 -3.10782 D19 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D20 -0.90606 -0.00000 0.00000 -0.00000 -0.00000 -0.90606 D21 -3.05262 -0.00000 0.00000 -0.00000 -0.00000 -3.05262 D22 1.15001 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.57087 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.08073 -0.00000 0.00000 0.00000 0.00000 -0.08073 D43 0.07924 0.00000 0.00000 0.00000 0.00000 0.07924 D44 2.65751 -0.00000 0.00000 -0.00000 -0.00000 2.65751 D45 -2.37705 0.00000 0.00000 0.00000 0.00000 -2.37705 D46 0.20122 0.00000 0.00000 -0.00000 -0.00000 0.20122 D47 -2.88827 -0.00000 0.00000 -0.00000 -0.00000 -2.88827 D48 0.26899 -0.00000 0.00000 -0.00000 -0.00000 0.26899 D49 -0.29486 -0.00000 0.00000 -0.00000 -0.00000 -0.29486 D50 2.86239 0.00000 0.00000 -0.00000 -0.00000 2.86239 D51 2.27145 -0.00000 0.00000 -0.00000 -0.00000 2.27145 D52 -0.85448 -0.00000 0.00000 -0.00000 -0.00000 -0.85448 D53 0.09417 0.00000 0.00000 -0.00000 -0.00000 0.09417 D54 3.07402 0.00000 0.00000 0.00000 0.00000 3.07402 D55 -2.45702 0.00000 0.00000 -0.00000 -0.00000 -2.45702 D56 0.52283 0.00000 0.00000 0.00000 0.00000 0.52283 D57 1.26641 -0.00000 0.00000 -0.00000 -0.00000 1.26641 D58 -2.03692 -0.00000 0.00000 0.00000 0.00000 -2.03692 D59 -0.19799 0.00000 0.00000 0.00000 0.00000 -0.19798 D60 -2.55283 -0.00000 0.00000 -0.00000 -0.00000 -2.55283 D61 2.31602 0.00000 0.00000 0.00000 0.00000 2.31602 D62 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D63 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D64 -0.19860 -0.00000 0.00000 0.00000 0.00000 -0.19860 D65 -0.01736 0.00000 0.00000 -0.00000 -0.00000 -0.01736 D66 2.92714 -0.00000 0.00000 0.00000 0.00000 2.92714 D67 -2.82682 -0.00000 0.00000 0.00000 0.00000 -2.82682 D68 0.52740 -0.00000 0.00000 -0.00000 -0.00000 0.52740 D69 0.50755 0.00000 0.00000 -0.00000 -0.00000 0.50755 D70 -2.42142 0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 0.00000 0.00000 -0.28322 D72 2.63005 -0.00000 0.00000 0.00000 0.00000 2.63005 D73 2.73020 -0.00000 0.00000 0.00000 0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 -0.00000 -0.00000 -0.13411 D76 2.99809 -0.00000 0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 0.00000 0.00000 -0.00000 -0.00000 1.18953 D78 -1.96146 -0.00000 0.00000 -0.00000 -0.00000 -1.96147 D79 -2.73877 0.00000 0.00000 -0.00000 -0.00000 -2.73877 D80 0.39342 -0.00000 0.00000 -0.00000 -0.00000 0.39342 D81 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D82 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 0.00000 0.00000 -3.12882 D84 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D85 -3.03181 0.00000 0.00000 0.00000 0.00000 -3.03181 D86 0.11050 0.00000 0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 0.00000 0.00000 0.00000 0.00000 0.11739 D88 -3.02348 -0.00000 0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D90 0.01490 -0.00000 0.00000 -0.00000 -0.00000 0.01490 D91 0.00568 -0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12741 0.00000 0.00000 0.00000 0.00000 -3.12741 D93 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D94 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D95 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D98 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13033 D100 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D103 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D104 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D107 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.782618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656319 5.300166 7.273757 2 9 0 -1.099479 7.914342 3.785413 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163498 5.665815 4.890981 5 1 0 3.405516 5.412048 3.975075 6 7 0 5.253991 7.414951 0.969933 7 7 0 4.531405 5.973126 2.538754 8 7 0 5.004475 7.103407 3.118490 9 7 0 2.029244 7.536622 8.473448 10 7 0 -0.436478 9.373223 15.434857 11 6 0 4.702009 6.212754 1.252105 12 6 0 5.421593 7.949205 2.162770 13 6 0 4.950758 7.250541 4.561536 14 6 0 3.547783 6.979953 5.064852 15 6 0 2.416741 8.033819 4.920151 16 6 0 1.072700 7.522446 4.550723 17 6 0 0.117282 8.364163 4.123492 18 6 0 0.322767 9.796410 4.260723 19 6 0 1.601274 10.198054 4.223802 20 6 0 2.639301 9.389598 4.383982 21 6 0 3.049287 7.611237 6.297495 22 6 0 2.282317 6.926657 7.356201 23 6 0 1.009571 5.508444 8.850580 24 6 0 1.306857 6.747569 9.340203 25 6 0 0.929816 7.292842 10.656126 26 6 0 0.311102 6.500613 11.628323 27 6 0 -0.042945 7.031021 12.855977 28 6 0 0.221336 8.374530 13.136118 29 6 0 0.843174 9.173781 12.173973 30 6 0 1.192695 8.634512 10.947927 31 6 0 -0.142713 8.927939 14.408423 32 1 0 4.417969 5.493859 0.497319 33 1 0 5.817511 8.929212 2.382245 34 1 0 0.867483 6.465238 4.643742 35 1 0 -0.515200 10.412342 4.580254 36 1 0 3.652429 8.412822 6.710760 37 1 0 0.450592 4.716011 9.324896 38 1 0 0.108157 5.453859 11.431944 39 1 0 -0.521326 6.410133 13.604716 40 1 0 1.048489 10.215461 12.392892 41 1 0 1.675482 9.245908 10.195854 42 1 0 5.290131 8.250753 4.813747 43 1 0 5.612938 6.511023 5.019339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157217 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843046 4.944808 4.204347 0.000000 5 H 3.735440 5.156784 4.303305 0.980742 0.000000 6 N 7.560010 6.967273 3.957285 4.775380 4.057014 7 N 5.580255 6.085173 4.011960 2.738354 1.909307 8 N 5.632767 6.193597 2.929772 2.932164 2.480142 9 N 2.565163 5.648827 5.381772 4.197680 5.161715 10 N 9.358052 11.759143 12.319022 11.742147 12.719215 11 C 6.809503 6.555175 4.447255 3.988430 3.120351 12 C 6.878727 6.720012 2.906363 4.213787 3.712976 13 C 4.691847 6.135826 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968007 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421481 18 C 5.574311 2.406425 3.566573 5.052603 5.367269 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071265 21 C 2.869581 4.859494 3.279272 2.403329 3.218224 22 C 1.744747 5.016233 4.702895 2.905773 3.871387 23 C 1.716983 5.991022 7.084923 4.510276 5.433267 24 C 2.547017 6.165022 6.696879 4.940940 5.913763 25 C 3.992365 7.191036 7.750387 6.393235 7.369052 26 C 4.713059 8.093183 9.088513 7.363751 8.326619 27 C 6.086422 9.174511 10.130840 8.694034 9.663508 28 C 6.773342 9.454735 10.019748 9.163828 10.141007 29 C 6.299064 8.702185 8.827751 8.410214 9.377536 30 C 4.983205 7.554754 7.615164 7.027363 7.993843 31 C 8.203700 10.714061 11.276657 10.590287 11.567462 32 H 7.320133 6.863857 5.428068 4.572475 3.623056 33 H 7.376474 7.130469 2.582458 4.897683 4.552501 34 H 2.982723 2.589511 4.468101 2.443745 2.828062 35 H 6.172908 2.685732 4.495727 6.013226 6.382883 36 H 3.740326 5.602389 3.097384 3.331170 4.068118 37 H 2.449935 6.581634 8.116895 5.284088 6.151148 38 H 4.439701 8.122918 9.426576 7.222481 8.153479 39 H 6.786398 9.950659 11.147596 9.490054 10.447308 40 H 7.122859 9.165021 8.967223 9.025032 9.974367 41 H 4.909979 7.111064 6.684557 6.570612 7.509301 42 H 5.287930 6.480567 2.220292 3.348199 3.509044 43 H 4.712049 6.967670 3.795199 2.594342 2.677863 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168019 6.627663 6.141273 0.000000 10 N 15.666853 14.232006 13.654630 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813072 15.412432 12 C 1.317717 2.199702 1.342671 7.176553 14.577144 13 C 3.608129 2.428846 1.451522 4.890821 12.318977 14 C 4.457435 2.891778 2.434237 3.772846 11.363938 15 C 4.902775 3.793324 3.287554 3.608778 10.976972 16 C 5.506069 4.290810 4.205441 4.037691 11.143042 17 C 6.101780 5.264308 5.146279 4.823126 11.369777 18 C 6.388866 5.940986 5.520448 5.075998 11.207890 19 C 5.628113 5.410644 4.730785 5.032482 11.424559 20 C 4.731972 4.319399 3.524512 4.530941 11.470943 21 C 5.769069 4.359841 3.766526 2.404335 9.937130 22 C 7.060715 5.401427 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770475 24 C 9.278291 7.566847 7.246289 1.376848 6.861347 25 C 10.608286 8.978019 8.570571 2.456065 5.388043 26 C 11.784288 10.035411 9.736958 3.738792 4.827056 27 C 13.018563 11.335295 10.968151 4.874029 3.505909 28 C 13.200927 11.689635 11.173497 5.070613 2.591198 29 C 12.168784 10.802069 10.178636 4.216745 3.508653 30 C 10.841670 9.431021 8.841607 2.833412 4.830366 31 C 14.560444 13.094553 12.541333 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573069 16.178540 33 H 2.145965 3.227538 2.129941 7.307053 14.480339 34 H 5.800023 4.254112 4.455148 4.142970 11.251883 35 H 7.436553 7.024427 6.599440 5.468173 10.904511 36 H 6.043000 4.912265 4.055490 2.551377 9.682530 37 H 10.008112 8.017798 8.059589 3.342596 7.733573 38 H 11.822824 9.946034 9.788179 4.096483 5.628619 39 H 13.928449 12.172780 11.873333 5.839889 3.483750 40 H 12.490520 11.279722 10.552214 4.847690 3.488273 41 H 10.063585 8.803328 8.109351 2.452242 5.650109 42 H 3.933799 3.307392 2.066856 4.953461 12.118662 43 H 4.164568 2.759049 2.081916 5.081888 12.380252 11 12 13 14 15 11 C 0.000000 12 C 2.088630 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056830 3.587854 1.514886 0.000000 15 C 4.689700 4.079148 2.676447 1.552684 0.000000 16 C 5.076225 4.979690 3.887593 2.585472 1.484731 17 C 5.821782 5.670304 4.979410 3.817137 2.455872 18 C 6.408755 5.814775 5.290580 4.356580 2.815369 19 C 5.859023 4.888764 4.474476 3.853886 2.415326 20 C 4.914850 3.840529 3.154350 2.663703 1.474838 21 C 5.490282 4.778913 2.599854 1.471879 1.573457 22 C 6.604889 6.154055 3.877580 2.618116 2.679220 23 C 8.477439 8.375563 6.079782 4.789530 4.879131 24 C 8.788084 8.360056 6.030476 4.832637 4.735308 25 C 10.189781 9.630368 7.301629 6.181748 5.971718 26 C 11.270707 10.854135 8.486947 7.333828 7.196111 27 C 12.563200 12.043626 9.684162 8.578903 8.368572 28 C 12.883302 12.150636 9.856685 8.840557 8.511052 29 C 11.955981 11.076358 8.861168 7.916275 7.509565 30 C 10.591938 9.774058 7.538196 6.549396 6.180065 31 C 14.280485 13.486120 11.212416 10.233119 9.868007 32 H 1.080367 3.132046 4.459558 4.881399 5.478846 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125479 5.394191 4.158917 2.761571 2.221947 35 H 7.478796 6.867080 6.314588 5.340783 3.790670 36 H 5.978196 4.901949 2.766897 2.184738 2.208359 37 H 9.245795 9.298411 7.026017 5.732888 5.854517 38 H 11.194129 10.971643 8.595426 7.395935 7.374904 39 H 13.413023 12.984805 10.603258 9.476900 9.310761 40 H 12.388987 11.354090 9.238429 8.391374 7.904020 41 H 9.917184 8.957971 6.815751 5.913312 5.463669 42 H 4.145433 2.671309 1.085914 2.171120 2.883531 43 H 3.887262 3.203900 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044420 3.617812 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748575 5.594343 6.318634 6.614350 6.137579 24 C 4.857405 5.589503 6.005412 6.178194 5.772335 25 C 6.111390 6.669577 6.894747 7.089846 6.830704 26 C 7.191426 7.735172 8.071180 8.376309 8.139240 27 C 8.394249 8.835114 9.036565 9.340664 9.194130 28 C 8.669480 9.013233 8.989142 9.201025 9.136565 29 C 7.803431 8.123586 7.954748 8.051651 7.997288 30 C 6.494252 6.913937 6.842914 6.915595 6.763742 31 C 10.031296 10.303652 10.195426 10.410628 10.413556 32 H 5.633478 6.315353 7.031774 6.629471 5.783303 33 H 5.403195 5.986972 5.871365 4.772624 3.784167 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685003 2.719268 37 H 5.572775 6.361974 7.174444 7.576148 7.144613 38 H 7.249870 7.866602 8.386311 8.757517 8.459935 39 H 9.260289 9.701529 9.974446 10.337085 10.192581 40 H 8.291715 8.525106 8.175233 8.187790 8.207032 41 H 5.933058 6.330802 6.112174 6.047934 5.893001 42 H 4.287929 5.219932 5.231596 4.212800 2.916945 43 H 4.675077 5.868468 6.273371 5.506407 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972041 4.412396 3.776636 2.419537 28 C 7.439536 6.304873 5.215515 4.270167 2.796847 29 C 6.468499 5.507415 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704570 4.231263 32 H 6.324446 7.325175 9.021882 9.457664 10.890588 33 H 4.972856 6.422465 8.755415 8.574307 9.748045 34 H 2.967909 3.093881 4.316611 4.725411 6.069397 35 H 4.847749 5.261366 6.678983 6.277544 6.981086 36 H 1.084945 2.121906 4.472017 3.897274 4.922691 37 H 4.929574 3.481082 1.079529 2.204689 2.939709 38 H 6.298182 4.848483 2.734770 2.736046 2.158442 39 H 8.221156 6.868125 5.075283 4.652116 3.402818 40 H 6.923803 6.140587 5.891137 4.627303 3.401785 41 H 4.444851 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155027 6.491492 6.214084 7.352778 43 H 3.068625 4.089831 6.072443 6.104765 7.369956 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718443 2.453230 1.434417 2.454623 3.720812 32 H 11.907106 13.228721 13.625316 12.754028 11.378985 33 H 11.032162 12.151014 12.135511 10.985526 9.738926 34 H 7.006796 8.281896 8.728308 8.002574 6.674898 35 H 8.103066 8.952315 8.825983 7.813052 6.828238 36 H 6.245273 7.302660 7.284167 6.190127 4.904388 37 H 2.917197 4.251046 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863764 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864579 3.393964 2.147299 1.082821 42 H 8.619291 9.726609 9.745249 8.648719 7.386773 43 H 8.472794 9.678445 9.920894 9.001651 7.693888 31 32 33 34 35 31 C 0.000000 32 H 15.037005 0.000000 33 H 13.422117 4.160927 0.000000 34 H 10.120988 5.544578 5.973969 0.000000 35 H 9.946612 8.074527 6.865431 4.182758 0.000000 36 H 8.597817 6.907478 4.867266 3.977634 5.089819 37 H 6.628318 9.709337 9.734232 5.014658 7.476133 38 H 4.581658 11.753387 11.250415 6.905010 8.480612 39 H 2.669952 14.037095 13.132801 9.068125 9.872113 40 H 2.671898 13.234484 11.162932 8.610822 7.970018 41 H 4.599203 10.754566 8.849248 6.261864 6.139594 42 H 11.046818 5.195448 2.578883 4.772502 6.199101 43 H 11.274923 4.786569 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258614 0.000000 39 H 8.304072 4.704417 2.455941 0.000000 40 H 6.505123 6.325665 4.947777 4.291079 0.000000 41 H 4.092460 4.772724 4.285331 4.948527 2.481960 42 H 2.511373 7.501067 8.858668 10.697760 8.904776 43 H 3.212684 6.957708 8.517142 10.552159 9.430076 41 42 43 41 H 0.000000 42 H 6.559200 0.000000 43 H 7.055456 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239565 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8485844933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8151294058 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= -0.000007 0.000004 -0.000002 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(RCAM-B3LYP) = -1754.13301134 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 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 0.000000273 -0.000000003 0.000000142 2 9 -0.000000175 -0.000000425 0.000000153 3 9 -0.000000352 -0.000000016 -0.000000229 4 8 0.000000124 0.000000011 -0.000000174 5 1 0.000000028 -0.000000070 0.000000121 6 7 -0.000000352 0.000000009 -0.000000102 7 7 -0.000000090 -0.000000081 0.000000088 8 7 -0.000000130 0.000000094 -0.000000078 9 7 0.000000165 -0.000000077 0.000000039 10 7 0.000000094 0.000000245 -0.000000125 11 6 -0.000000105 0.000000004 -0.000000083 12 6 -0.000000149 -0.000000106 -0.000000210 13 6 -0.000000043 0.000000115 -0.000000112 14 6 -0.000000028 0.000000009 0.000000016 15 6 -0.000000172 -0.000000132 -0.000000088 16 6 -0.000000064 -0.000000206 0.000000054 17 6 -0.000000166 -0.000000283 0.000000022 18 6 -0.000000322 -0.000000345 -0.000000033 19 6 -0.000000373 -0.000000069 -0.000000146 20 6 -0.000000153 -0.000000128 -0.000000011 21 6 -0.000000035 0.000000092 -0.000000011 22 6 0.000000022 0.000000024 0.000000037 23 6 0.000000258 0.000000010 0.000000116 24 6 0.000000106 0.000000196 0.000000090 25 6 0.000000286 0.000000072 0.000000103 26 6 0.000000293 0.000000088 0.000000090 27 6 0.000000288 0.000000033 0.000000096 28 6 0.000000182 0.000000208 -0.000000051 29 6 0.000000130 0.000000237 -0.000000110 30 6 0.000000117 0.000000149 -0.000000050 31 6 0.000000361 0.000000144 0.000000369 32 1 -0.000000151 -0.000000106 0.000000006 33 1 -0.000000293 0.000000099 -0.000000213 34 1 -0.000000009 -0.000000182 0.000000107 35 1 -0.000000331 -0.000000336 -0.000000002 36 1 -0.000000099 0.000000108 -0.000000108 37 1 0.000000304 -0.000000052 0.000000254 38 1 0.000000355 0.000000024 0.000000193 39 1 0.000000354 0.000000078 0.000000192 40 1 0.000000020 0.000000174 -0.000000071 41 1 -0.000000017 0.000000082 -0.000000001 42 1 -0.000000139 0.000000124 -0.000000155 43 1 -0.000000011 0.000000183 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000425 RMS 0.000000169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000065 Search for a local minimum. Step number 5 out of a maximum of 200 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= -3.27D-11 DEPred=-1.78D-12 R= 1.84D+01 Trust test= 1.84D+01 RLast= 9.97D-06 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Eigenvalues --- 0.00807 0.01023 0.01111 0.01147 0.01224 Eigenvalues --- 0.01489 0.01600 0.01644 0.01683 0.01791 Eigenvalues --- 0.01859 0.01918 0.01929 0.01978 0.02075 Eigenvalues --- 0.02122 0.02138 0.02164 0.02172 0.02181 Eigenvalues --- 0.02188 0.02204 0.02212 0.02237 0.02242 Eigenvalues --- 0.02262 0.02436 0.02464 0.02498 0.02547 Eigenvalues --- 0.02567 0.02579 0.02706 0.02783 0.02949 Eigenvalues --- 0.03577 0.04527 0.05237 0.05412 0.06942 Eigenvalues --- 0.08799 0.09084 0.10296 0.11411 0.13593 Eigenvalues --- 0.14503 0.15438 0.15700 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16009 0.16015 Eigenvalues --- 0.16361 0.17417 0.20621 0.20832 0.21837 Eigenvalues --- 0.22269 0.22776 0.22957 0.23078 0.23216 Eigenvalues --- 0.23671 0.23933 0.23993 0.24367 0.24517 Eigenvalues --- 0.24679 0.24772 0.24989 0.24998 0.25000 Eigenvalues --- 0.25736 0.28428 0.29674 0.30502 0.30536 Eigenvalues --- 0.31876 0.32863 0.33146 0.33394 0.34053 Eigenvalues --- 0.34751 0.35063 0.35303 0.35314 0.35411 Eigenvalues --- 0.35450 0.35530 0.35594 0.35642 0.35911 Eigenvalues --- 0.35952 0.35995 0.36317 0.37084 0.38210 Eigenvalues --- 0.40979 0.42138 0.42911 0.45699 0.45997 Eigenvalues --- 0.46574 0.47123 0.47695 0.48301 0.48808 Eigenvalues --- 0.49445 0.50358 0.51498 0.53145 0.53607 Eigenvalues --- 0.54512 0.55530 0.56887 0.58843 0.59799 Eigenvalues --- 0.61556 0.64918 1.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.88465599D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.07247683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 -0.00000 0.00000 -0.00000 -0.00000 2.56305 R5 1.85333 -0.00000 0.00000 -0.00000 -0.00000 1.85333 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 -0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 -0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 -0.00000 0.00000 -0.00000 -0.00000 2.74298 R13 2.45253 -0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 -0.00000 0.00000 -0.00000 -0.00000 2.60187 R15 2.18600 -0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 0.00000 0.00000 0.00000 0.00000 2.78704 R25 2.97340 -0.00000 0.00000 0.00000 0.00000 2.97340 R26 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 -0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 0.00000 0.00000 0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57969 0.00000 0.00000 0.00000 0.00000 2.57970 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 -0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R38 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R42 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R43 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R44 2.71066 0.00000 0.00000 0.00000 0.00000 2.71066 R45 2.61587 0.00000 0.00000 0.00000 0.00000 2.61587 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 -0.00000 0.00000 -0.00000 -0.00000 1.54946 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A4 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 -0.00000 0.00000 -0.00000 -0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A21 1.96718 -0.00000 0.00000 -0.00000 -0.00000 1.96718 A22 2.01718 -0.00000 0.00000 -0.00000 -0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 -0.00000 0.00000 -0.00000 -0.00000 2.03626 A27 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A28 1.94203 0.00000 0.00000 -0.00000 -0.00000 1.94203 A29 2.08199 -0.00000 0.00000 -0.00000 -0.00000 2.08199 A30 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A32 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A33 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A34 2.11250 -0.00000 0.00000 -0.00000 -0.00000 2.11250 A35 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A36 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A37 2.01248 0.00000 0.00000 -0.00000 -0.00000 2.01248 A38 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06772 A39 2.18097 -0.00000 0.00000 -0.00000 -0.00000 2.18097 A40 2.16616 -0.00000 0.00000 -0.00000 -0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A44 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 A45 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 A46 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A47 1.93745 0.00000 0.00000 -0.00000 -0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A50 2.19571 0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A53 2.10541 0.00000 0.00000 0.00000 0.00000 2.10541 A54 2.24143 -0.00000 0.00000 -0.00000 -0.00000 2.24143 A55 1.99179 -0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A57 2.21492 -0.00000 0.00000 -0.00000 -0.00000 2.21492 A58 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A59 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A60 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A61 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A66 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A67 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A68 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A69 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A70 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A71 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A72 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A73 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A74 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 A75 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A76 3.14066 0.00000 0.00000 0.00000 0.00000 3.14067 A77 3.14185 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.01173 0.00000 0.00000 0.00000 0.00000 0.01173 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D3 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D4 3.12766 -0.00000 0.00000 -0.00000 -0.00000 3.12766 D5 -0.81165 0.00000 0.00000 0.00000 0.00000 -0.81165 D6 1.73499 0.00000 0.00000 -0.00000 -0.00000 1.73499 D7 2.95854 -0.00000 0.00000 -0.00000 -0.00000 2.95854 D8 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D9 3.13308 -0.00000 0.00000 -0.00000 -0.00000 3.13308 D10 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01149 D11 -3.11252 0.00000 0.00000 0.00000 0.00000 -3.11252 D12 0.00446 -0.00000 0.00000 -0.00000 -0.00000 0.00446 D13 3.10746 -0.00000 0.00000 -0.00000 -0.00000 3.10746 D14 0.00296 0.00000 0.00000 -0.00000 -0.00000 0.00296 D15 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D16 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D17 3.11429 -0.00000 0.00000 -0.00000 -0.00000 3.11429 D18 -3.10782 0.00000 0.00000 0.00000 0.00000 -3.10781 D19 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D20 -0.90606 0.00000 0.00000 0.00000 0.00000 -0.90606 D21 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05262 D22 1.15001 0.00000 0.00000 0.00000 0.00000 1.15001 D23 2.18728 0.00000 0.00000 0.00000 0.00000 2.18728 D24 0.04073 0.00000 0.00000 0.00000 0.00000 0.04073 D25 -2.03982 -0.00000 0.00000 0.00000 0.00000 -2.03982 D26 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D27 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D29 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D30 1.16043 0.00000 0.00000 -0.00000 -0.00000 1.16043 D31 -1.34651 0.00000 0.00000 0.00000 0.00000 -1.34651 D32 -2.65348 0.00000 0.00000 0.00000 0.00000 -2.65348 D33 -3.01665 -0.00000 0.00000 0.00000 0.00000 -3.01665 D34 0.75960 0.00000 0.00000 0.00000 0.00000 0.75960 D35 -0.54736 0.00000 0.00000 0.00000 0.00000 -0.54736 D36 -0.91138 0.00000 0.00000 0.00000 0.00000 -0.91138 D37 2.86488 0.00000 0.00000 0.00000 0.00000 2.86488 D38 1.55791 0.00000 0.00000 0.00000 0.00000 1.55791 D39 -0.04865 0.00000 0.00000 0.00000 0.00000 -0.04865 D40 -2.57087 0.00000 0.00000 0.00000 0.00000 -2.57086 D41 2.44149 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1.18953 D78 -1.96147 0.00000 0.00000 0.00000 0.00000 -1.96146 D79 -2.73877 -0.00000 0.00000 0.00000 0.00000 -2.73877 D80 0.39342 0.00000 0.00000 0.00000 0.00000 0.39342 D81 0.01099 -0.00000 0.00000 0.00000 0.00000 0.01099 D82 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D83 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D84 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D85 -3.03181 -0.00000 0.00000 -0.00000 -0.00000 -3.03181 D86 0.11050 -0.00000 0.00000 0.00000 0.00000 0.11050 D87 0.11739 -0.00000 0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 0.00000 0.00000 0.00000 0.00000 -3.02348 D89 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D90 0.01490 0.00000 0.00000 0.00000 0.00000 0.01490 D91 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D94 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D95 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D100 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D103 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D105 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D107 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.653403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656325 5.300164 7.273759 2 9 0 -1.099478 7.914343 3.785420 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163499 5.665814 4.890979 5 1 0 3.405516 5.412048 3.975073 6 7 0 5.253986 7.414954 0.969931 7 7 0 4.531401 5.973128 2.538752 8 7 0 5.004474 7.103407 3.118488 9 7 0 2.029249 7.536620 8.473449 10 7 0 -0.436490 9.373229 15.434850 11 6 0 4.702003 6.212757 1.252103 12 6 0 5.421592 7.949206 2.162768 13 6 0 4.950759 7.250540 4.561534 14 6 0 3.547785 6.979952 5.064851 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072701 7.522446 4.550726 17 6 0 0.117283 8.364163 4.123497 18 6 0 0.322768 9.796410 4.260730 19 6 0 1.601276 10.198053 4.223806 20 6 0 2.639303 9.389598 4.383984 21 6 0 3.049291 7.611235 6.297495 22 6 0 2.282321 6.926655 7.356202 23 6 0 1.009575 5.508443 8.850581 24 6 0 1.306861 6.747568 9.340204 25 6 0 0.929818 7.292841 10.656126 26 6 0 0.311102 6.500613 11.628323 27 6 0 -0.042948 7.031022 12.855975 28 6 0 0.221333 8.374531 13.136116 29 6 0 0.843172 9.173782 12.173971 30 6 0 1.192696 8.634512 10.947926 31 6 0 -0.142720 8.927942 14.408419 32 1 0 4.417960 5.493863 0.497316 33 1 0 5.817511 8.929211 2.382244 34 1 0 0.867485 6.465238 4.643744 35 1 0 -0.515198 10.412341 4.580263 36 1 0 3.652433 8.412820 6.710761 37 1 0 0.450596 4.716009 9.324897 38 1 0 0.108158 5.453859 11.431944 39 1 0 -0.521331 6.410135 13.604713 40 1 0 1.048487 10.215462 12.392889 41 1 0 1.675485 9.245907 10.195854 42 1 0 5.290134 8.250751 4.813745 43 1 0 5.612940 6.511021 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157217 0.000000 3 F 5.963681 5.277427 0.000000 4 O 2.843047 4.944807 4.204346 0.000000 5 H 3.735441 5.156784 4.303305 0.980742 0.000000 6 N 7.560010 6.967272 3.957284 4.775379 4.057013 7 N 5.580255 6.085171 4.011959 2.738352 1.909305 8 N 5.632767 6.193597 2.929772 2.932164 2.480141 9 N 2.565163 5.648825 5.381772 4.197681 5.161716 10 N 9.358052 11.759129 12.319019 11.742149 12.719217 11 C 6.809503 6.555172 4.447253 3.988429 3.120349 12 C 6.878728 6.720013 2.906363 4.213787 3.712975 13 C 4.691847 6.135826 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968008 1.380168 1.914727 15 C 3.686539 3.696715 2.428519 2.483131 2.957115 16 C 3.562873 2.336159 3.597758 2.816787 3.197996 17 C 4.656275 1.340575 3.985538 4.141202 4.421481 18 C 5.574312 2.406425 3.566573 5.052603 5.367268 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071265 21 C 2.869581 4.859494 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905773 3.871387 23 C 1.716983 5.991019 7.084923 4.510277 5.433269 24 C 2.547017 6.165019 6.696879 4.940941 5.913764 25 C 3.992365 7.191030 7.750386 6.393236 7.369053 26 C 4.713059 8.093176 9.088512 7.363753 8.326620 27 C 6.086422 9.174502 10.130839 8.694036 9.663509 28 C 6.773342 9.454725 10.019746 9.163829 10.141008 29 C 6.299064 8.702176 8.827749 8.410216 9.377537 30 C 4.983205 7.554747 7.615163 7.027364 7.993844 31 C 8.203700 10.714050 11.276656 10.590289 11.567463 32 H 7.320132 6.863853 5.428065 4.572474 3.623055 33 H 7.376475 7.130470 2.582459 4.897683 4.552501 34 H 2.982725 2.589511 4.468101 2.443745 2.828062 35 H 6.172908 2.685732 4.495727 6.013225 6.382882 36 H 3.740326 5.602388 3.097384 3.331171 4.068119 37 H 2.449935 6.581631 8.116895 5.284089 6.151150 38 H 4.439701 8.122912 9.426576 7.222483 8.153481 39 H 6.786398 9.950649 11.147595 9.490055 10.447310 40 H 7.122859 9.165012 8.967222 9.025033 9.974368 41 H 4.909979 7.111058 6.684556 6.570613 7.509302 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712049 6.967670 3.795200 2.594342 2.677863 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666852 14.232006 13.654631 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813071 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577144 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363939 15 C 4.902774 3.793322 3.287553 3.608778 10.976968 16 C 5.506068 4.290808 4.205440 4.037690 11.143035 17 C 6.101778 5.264305 5.146278 4.823124 11.369766 18 C 6.388865 5.940984 5.520448 5.075996 11.207878 19 C 5.628112 5.410642 4.730784 5.032480 11.424549 20 C 4.731971 4.319397 3.524511 4.530940 11.470937 21 C 5.769068 4.359840 3.766525 2.404335 9.937130 22 C 7.060715 5.401426 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770475 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608286 8.978019 8.570571 2.456065 5.388043 26 C 11.784288 10.035411 9.736959 3.738792 4.827056 27 C 13.018562 11.335295 10.968152 4.874029 3.505910 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802068 10.178637 4.216746 3.508653 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094554 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227539 2.129941 7.307053 14.480339 34 H 5.800022 4.254110 4.455148 4.142969 11.251877 35 H 7.436552 7.024425 6.599440 5.468170 10.904495 36 H 6.042999 4.912264 4.055490 2.551377 9.682531 37 H 10.008112 8.017798 8.059589 3.342596 7.733573 38 H 11.822824 9.946034 9.788180 4.096483 5.628620 39 H 13.928448 12.172781 11.873334 5.839889 3.483752 40 H 12.490518 11.279722 10.552214 4.847691 3.488271 41 H 10.063584 8.803327 8.109352 2.452242 5.650108 42 H 3.933799 3.307391 2.066857 4.953462 12.118665 43 H 4.164568 2.759049 2.081916 5.081889 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088630 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056829 3.587854 1.514886 0.000000 15 C 4.689698 4.079148 2.676447 1.552684 0.000000 16 C 5.076222 4.979690 3.887593 2.585472 1.484731 17 C 5.821780 5.670304 4.979410 3.817137 2.455872 18 C 6.408752 5.814775 5.290580 4.356580 2.815369 19 C 5.859021 4.888764 4.474476 3.853886 2.415326 20 C 4.914848 3.840529 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789530 4.879130 24 C 8.788083 8.360056 6.030477 4.832638 4.735307 25 C 10.189781 9.630368 7.301631 6.181748 5.971716 26 C 11.270706 10.854136 8.486949 7.333828 7.196110 27 C 12.563199 12.043627 9.684165 8.578903 8.368570 28 C 12.883301 12.150637 9.856687 8.840557 8.511050 29 C 11.955980 11.076358 8.861170 7.916275 7.509563 30 C 10.591937 9.774058 7.538197 6.549396 6.180064 31 C 14.280484 13.486121 11.212419 10.233120 9.868004 32 H 1.080367 3.132046 4.459558 4.881397 5.478843 33 H 3.146538 1.079506 2.884182 4.018414 4.336812 34 H 5.125477 5.394191 4.158916 2.761571 2.221947 35 H 7.478793 6.867080 6.314588 5.340782 3.790670 36 H 5.978195 4.901949 2.766897 2.184738 2.208359 37 H 9.245795 9.298411 7.026018 5.732888 5.854516 38 H 11.194129 10.971644 8.595428 7.395936 7.374903 39 H 13.413022 12.984806 10.603261 9.476901 9.310759 40 H 12.388985 11.354090 9.238431 8.391374 7.904018 41 H 9.917182 8.957970 6.815752 5.913312 5.463667 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044420 3.617812 2.644275 22 C 3.112691 4.147795 4.653740 4.580150 3.876545 23 C 4.748573 5.594341 6.318631 6.614348 6.137578 24 C 4.857404 5.589500 6.005409 6.178192 5.772334 25 C 6.111387 6.669572 6.894742 7.089842 6.830702 26 C 7.191423 7.735166 8.071174 8.376305 8.139238 27 C 8.394245 8.835107 9.036557 9.340658 9.194127 28 C 8.669476 9.013226 8.989133 9.201018 9.136561 29 C 7.803427 8.123579 7.954740 8.051645 7.997285 30 C 6.494249 6.913931 6.842908 6.915590 6.763739 31 C 10.031290 10.303643 10.195416 10.410621 10.413552 32 H 5.633474 6.315349 7.031770 6.629468 5.783300 33 H 5.403196 5.986973 5.871366 4.772626 3.784169 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359316 3.685003 2.719268 37 H 5.572774 6.361972 7.174441 7.576146 7.144612 38 H 7.249866 7.866597 8.386306 8.757513 8.459933 39 H 9.260285 9.701522 9.974437 10.337079 10.192578 40 H 8.291710 8.525098 8.175225 8.187783 8.207028 41 H 5.933055 6.330797 6.112168 6.047929 5.892998 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675077 5.868468 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972041 4.412396 3.776636 2.419537 28 C 7.439536 6.304873 5.215515 4.270167 2.796847 29 C 6.468499 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704570 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972857 6.422466 8.755416 8.574308 9.748046 34 H 2.967909 3.093881 4.316610 4.725410 6.069395 35 H 4.847749 5.261365 6.678980 6.277540 6.981079 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929575 3.481082 1.079529 2.204689 2.939709 38 H 6.298182 4.848483 2.734770 2.736046 2.158442 39 H 8.221157 6.868126 5.075283 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444851 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068625 4.089831 6.072444 6.104767 7.369958 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396857 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718443 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754026 11.378983 33 H 11.032163 12.151015 12.135512 10.985527 9.738926 34 H 7.006793 8.281892 8.728304 8.002570 6.674896 35 H 8.103058 8.952304 8.825972 7.813041 6.828230 36 H 6.245273 7.302661 7.284168 6.190128 4.904388 37 H 2.917197 4.251045 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864579 3.393964 2.147299 1.082821 42 H 8.619292 9.726611 9.745251 8.648721 7.386775 43 H 8.472798 9.678450 9.920898 9.001655 7.693891 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120983 5.544575 5.973970 0.000000 35 H 9.946599 8.074523 6.865433 4.182758 0.000000 36 H 8.597818 6.907477 4.867267 3.977633 5.089819 37 H 6.628318 9.709336 9.734233 5.014657 7.476129 38 H 4.581658 11.753386 11.250417 6.905007 8.480605 39 H 2.669952 14.037094 13.132802 9.068121 9.872102 40 H 2.671898 13.234482 11.162933 8.610819 7.970007 41 H 4.599203 10.754564 8.849248 6.261862 6.139587 42 H 11.046820 5.195448 2.578883 4.772503 6.199102 43 H 11.274928 4.786569 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258613 0.000000 39 H 8.304073 4.704416 2.455941 0.000000 40 H 6.505124 6.325664 4.947777 4.291079 0.000000 41 H 4.092461 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501067 8.858670 10.697762 8.904778 43 H 3.212685 6.957709 8.517145 10.552164 9.430080 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055459 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239567 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487485585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8152934681 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= 0.000006 -0.000004 0.000003 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(RCAM-B3LYP) = -1754.13301134 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 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 0.000000174 0.000000031 0.000000102 2 9 -0.000000145 -0.000000420 0.000000127 3 9 -0.000000315 -0.000000031 -0.000000180 4 8 0.000000093 -0.000000006 0.000000012 5 1 0.000000044 -0.000000049 0.000000073 6 7 -0.000000221 -0.000000054 -0.000000167 7 7 0.000000013 0.000000000 -0.000000001 8 7 -0.000000176 0.000000043 -0.000000090 9 7 0.000000043 0.000000037 0.000000032 10 7 0.000000234 0.000000125 0.000000040 11 6 -0.000000160 -0.000000056 -0.000000030 12 6 -0.000000267 -0.000000020 -0.000000140 13 6 -0.000000060 0.000000113 -0.000000140 14 6 -0.000000037 0.000000024 -0.000000004 15 6 -0.000000142 -0.000000107 -0.000000060 16 6 -0.000000088 -0.000000205 0.000000069 17 6 -0.000000213 -0.000000277 0.000000046 18 6 -0.000000289 -0.000000317 -0.000000043 19 6 -0.000000375 -0.000000141 -0.000000119 20 6 -0.000000199 -0.000000079 -0.000000075 21 6 -0.000000002 0.000000033 -0.000000027 22 6 0.000000073 -0.000000020 0.000000044 23 6 0.000000301 -0.000000029 0.000000156 24 6 0.000000136 0.000000118 0.000000064 25 6 0.000000202 0.000000077 0.000000088 26 6 0.000000271 0.000000081 0.000000143 27 6 0.000000328 0.000000166 0.000000123 28 6 0.000000188 0.000000116 0.000000067 29 6 0.000000084 0.000000151 0.000000017 30 6 0.000000088 0.000000159 -0.000000002 31 6 0.000000268 0.000000257 -0.000000060 32 1 -0.000000107 -0.000000127 -0.000000007 33 1 -0.000000304 0.000000112 -0.000000218 34 1 -0.000000008 -0.000000215 0.000000115 35 1 -0.000000334 -0.000000331 -0.000000030 36 1 -0.000000078 0.000000108 -0.000000114 37 1 0.000000346 -0.000000026 0.000000236 38 1 0.000000370 0.000000051 0.000000192 39 1 0.000000400 0.000000100 0.000000156 40 1 0.000000031 0.000000150 -0.000000085 41 1 -0.000000005 0.000000104 -0.000000039 42 1 -0.000000153 0.000000150 -0.000000162 43 1 -0.000000010 0.000000202 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000420 RMS 0.000000160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000027 Search for a local minimum. Step number 6 out of a maximum of 200 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 5 6 DE= 3.77D-11 DEPred=-2.65D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 7.67D-06 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 Eigenvalues --- 0.00793 0.01021 0.01107 0.01155 0.01242 Eigenvalues --- 0.01498 0.01608 0.01650 0.01782 0.01813 Eigenvalues --- 0.01880 0.01910 0.01932 0.01985 0.02065 Eigenvalues --- 0.02124 0.02142 0.02167 0.02172 0.02181 Eigenvalues --- 0.02192 0.02212 0.02223 0.02238 0.02244 Eigenvalues --- 0.02295 0.02460 0.02478 0.02537 0.02555 Eigenvalues --- 0.02567 0.02614 0.02702 0.02789 0.02912 Eigenvalues --- 0.03721 0.04543 0.05377 0.05561 0.07854 Eigenvalues --- 0.08793 0.09060 0.10234 0.11455 0.13598 Eigenvalues --- 0.14180 0.15541 0.15699 0.15986 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16016 0.16062 Eigenvalues --- 0.16291 0.17506 0.20608 0.20913 0.21546 Eigenvalues --- 0.22156 0.22752 0.22926 0.22981 0.23191 Eigenvalues --- 0.23669 0.23896 0.23988 0.24400 0.24477 Eigenvalues --- 0.24642 0.24782 0.24986 0.24999 0.25012 Eigenvalues --- 0.25872 0.28293 0.29378 0.30323 0.30700 Eigenvalues --- 0.32373 0.32881 0.33105 0.33551 0.34338 Eigenvalues --- 0.34994 0.35084 0.35298 0.35343 0.35406 Eigenvalues --- 0.35417 0.35528 0.35599 0.35693 0.35914 Eigenvalues --- 0.35938 0.35955 0.36281 0.37258 0.38523 Eigenvalues --- 0.41175 0.42314 0.43459 0.45509 0.45999 Eigenvalues --- 0.47010 0.47208 0.47724 0.48432 0.48968 Eigenvalues --- 0.49408 0.50106 0.51432 0.53170 0.53636 Eigenvalues --- 0.54447 0.55535 0.56919 0.58866 0.60061 Eigenvalues --- 0.61493 0.65005 1.29520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.90837333D-13. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93179750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 -0.00000 0.00000 -0.00000 -0.00000 2.53332 R4 2.56305 -0.00000 0.00000 -0.00000 -0.00000 2.56305 R5 1.85333 -0.00000 0.00000 -0.00000 -0.00000 1.85333 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 -0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 -0.00000 0.00000 -0.00000 -0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 -0.00000 0.00000 -0.00000 -0.00000 2.60187 R15 2.18600 -0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 0.00000 0.00000 0.00000 0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R21 2.93415 -0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 -0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 0.00000 0.00000 0.00000 0.00000 2.78704 R25 2.97340 0.00000 0.00000 0.00000 0.00000 2.97340 R26 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 -0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53340 R30 2.05595 -0.00000 0.00000 0.00000 0.00000 2.05595 R31 2.50469 0.00000 0.00000 0.00000 0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 0.00000 0.00000 0.00000 0.00000 2.57970 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 -0.00000 0.00000 -0.00000 -0.00000 2.78447 R37 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R38 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 -0.00000 0.00000 -0.00000 -0.00000 2.71066 R45 2.61587 -0.00000 0.00000 -0.00000 -0.00000 2.61587 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 -0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A4 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 -0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 -0.00000 0.00000 0.00000 0.00000 2.21275 A14 2.14254 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 0.00000 0.00000 -0.00000 -0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A21 1.96718 0.00000 0.00000 -0.00000 -0.00000 1.96718 A22 2.01718 0.00000 0.00000 -0.00000 -0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12049 A25 2.11215 -0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 0.00000 0.00000 -0.00000 -0.00000 2.03626 A27 2.15065 -0.00000 0.00000 -0.00000 -0.00000 2.15065 A28 1.94203 -0.00000 0.00000 0.00000 0.00000 1.94203 A29 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A30 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A31 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A32 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A33 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A34 2.11250 -0.00000 0.00000 -0.00000 -0.00000 2.11250 A35 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A36 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A37 2.01248 0.00000 0.00000 0.00000 0.00000 2.01248 A38 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06772 A39 2.18097 -0.00000 0.00000 -0.00000 -0.00000 2.18097 A40 2.16616 -0.00000 0.00000 0.00000 0.00000 2.16616 A41 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 A42 2.13157 0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A44 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 A45 2.03487 -0.00000 0.00000 -0.00000 -0.00000 2.03487 A46 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A47 1.93745 -0.00000 0.00000 0.00000 0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A50 2.19571 -0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A53 2.10541 0.00000 0.00000 0.00000 0.00000 2.10541 A54 2.24143 -0.00000 0.00000 -0.00000 -0.00000 2.24143 A55 1.99179 -0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A57 2.21492 -0.00000 0.00000 -0.00000 -0.00000 2.21492 A58 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A59 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A60 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A61 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A66 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A67 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A68 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A69 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A70 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A71 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A72 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A73 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A74 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 A75 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A76 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14066 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.01173 -0.00000 0.00000 -0.00000 -0.00000 0.01173 D2 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D3 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D4 3.12766 0.00000 0.00000 0.00000 0.00000 3.12766 D5 -0.81165 0.00000 0.00000 0.00000 0.00000 -0.81165 D6 1.73499 -0.00000 0.00000 -0.00000 -0.00000 1.73499 D7 2.95854 0.00000 0.00000 -0.00000 -0.00000 2.95854 D8 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D9 3.13308 0.00000 0.00000 -0.00000 -0.00000 3.13308 D10 0.01149 0.00000 0.00000 -0.00000 -0.00000 0.01149 D11 -3.11252 0.00000 0.00000 0.00000 0.00000 -3.11252 D12 0.00446 -0.00000 0.00000 -0.00000 -0.00000 0.00446 D13 3.10746 0.00000 0.00000 -0.00000 -0.00000 3.10746 D14 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D15 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D16 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D17 3.11429 0.00000 0.00000 0.00000 0.00000 3.11429 D18 -3.10781 -0.00000 0.00000 0.00000 0.00000 -3.10781 D19 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D20 -0.90606 -0.00000 0.00000 -0.00000 -0.00000 -0.90606 D21 -3.05262 -0.00000 0.00000 -0.00000 -0.00000 -3.05262 D22 1.15001 -0.00000 0.00000 -0.00000 -0.00000 1.15001 D23 2.18728 -0.00000 0.00000 -0.00000 -0.00000 2.18728 D24 0.04073 -0.00000 0.00000 -0.00000 -0.00000 0.04073 D25 -2.03982 -0.00000 0.00000 -0.00000 -0.00000 -2.03982 D26 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D29 -3.13710 -0.00000 0.00000 -0.00000 -0.00000 -3.13710 D30 1.16043 -0.00000 0.00000 -0.00000 -0.00000 1.16042 D31 -1.34651 -0.00000 0.00000 -0.00000 -0.00000 -1.34651 D32 -2.65348 -0.00000 0.00000 -0.00000 -0.00000 -2.65348 D33 -3.01665 0.00000 0.00000 -0.00000 -0.00000 -3.01665 D34 0.75960 -0.00000 0.00000 -0.00000 -0.00000 0.75960 D35 -0.54736 0.00000 0.00000 -0.00000 -0.00000 -0.54736 D36 -0.91138 -0.00000 0.00000 -0.00000 -0.00000 -0.91138 D37 2.86488 -0.00000 0.00000 -0.00000 -0.00000 2.86488 D38 1.55791 -0.00000 0.00000 -0.00000 -0.00000 1.55791 D39 -0.04865 0.00000 0.00000 0.00000 0.00000 -0.04865 D40 -2.57086 0.00000 0.00000 0.00000 0.00000 -2.57086 D41 2.44149 0.00000 0.00000 -0.00000 -0.00000 2.44149 D42 -0.08073 0.00000 0.00000 -0.00000 -0.00000 -0.08073 D43 0.07924 -0.00000 0.00000 0.00000 0.00000 0.07924 D44 2.65751 -0.00000 0.00000 0.00000 0.00000 2.65751 D45 -2.37705 -0.00000 0.00000 -0.00000 -0.00000 -2.37705 D46 0.20122 -0.00000 0.00000 -0.00000 -0.00000 0.20122 D47 -2.88827 0.00000 0.00000 0.00000 0.00000 -2.88827 D48 0.26899 0.00000 0.00000 0.00000 0.00000 0.26899 D49 -0.29486 0.00000 0.00000 0.00000 0.00000 -0.29486 D50 2.86239 -0.00000 0.00000 0.00000 0.00000 2.86239 D51 2.27145 0.00000 0.00000 0.00000 0.00000 2.27145 D52 -0.85448 0.00000 0.00000 0.00000 0.00000 -0.85448 D53 0.09417 0.00000 0.00000 0.00000 0.00000 0.09417 D54 3.07402 -0.00000 0.00000 -0.00000 -0.00000 3.07402 D55 -2.45702 0.00000 0.00000 0.00000 0.00000 -2.45702 D56 0.52283 -0.00000 0.00000 -0.00000 -0.00000 0.52283 D57 1.26641 -0.00000 0.00000 0.00000 0.00000 1.26641 D58 -2.03692 -0.00000 0.00000 -0.00000 -0.00000 -2.03692 D59 -0.19798 -0.00000 0.00000 -0.00000 -0.00000 -0.19799 D60 -2.55283 -0.00000 0.00000 -0.00000 -0.00000 -2.55283 D61 2.31602 0.00000 0.00000 -0.00000 -0.00000 2.31602 D62 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D64 -0.19860 0.00000 0.00000 -0.00000 -0.00000 -0.19860 D65 -0.01736 0.00000 0.00000 0.00000 0.00000 -0.01736 D66 2.92714 0.00000 0.00000 0.00000 0.00000 2.92714 D67 -2.82682 0.00000 0.00000 -0.00000 -0.00000 -2.82682 D68 0.52740 0.00000 0.00000 -0.00000 -0.00000 0.52740 D69 0.50755 -0.00000 0.00000 -0.00000 -0.00000 0.50755 D70 -2.42142 -0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 0.00000 0.00000 -0.28322 D72 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 D73 2.73020 -0.00000 0.00000 -0.00000 -0.00000 2.73020 D74 -0.24281 0.00000 0.00000 0.00000 0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 -0.00000 -0.00000 -0.13411 D76 2.99808 -0.00000 0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 -0.00000 0.00000 -0.00000 -0.00000 1.18953 D78 -1.96146 -0.00000 0.00000 -0.00000 -0.00000 -1.96147 D79 -2.73877 -0.00000 0.00000 -0.00000 -0.00000 -2.73877 D80 0.39342 -0.00000 0.00000 -0.00000 -0.00000 0.39342 D81 0.01099 0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D84 0.00547 0.00000 0.00000 0.00000 0.00000 0.00548 D85 -3.03181 0.00000 0.00000 0.00000 0.00000 -3.03181 D86 0.11050 0.00000 0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 -0.00000 0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 -0.00000 0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D90 0.01490 -0.00000 0.00000 -0.00000 -0.00000 0.01490 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D94 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D95 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13033 D100 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D103 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D106 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D107 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.580008D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656321 5.300166 7.273758 2 9 0 -1.099478 7.914340 3.785415 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163500 5.665815 4.890979 5 1 0 3.405517 5.412048 3.975073 6 7 0 5.253986 7.414953 0.969932 7 7 0 4.531403 5.973127 2.538754 8 7 0 5.004474 7.103407 3.118490 9 7 0 2.029247 7.536621 8.473449 10 7 0 -0.436487 9.373223 15.434854 11 6 0 4.702005 6.212756 1.252105 12 6 0 5.421593 7.949205 2.162768 13 6 0 4.950759 7.250541 4.561535 14 6 0 3.547785 6.979952 5.064852 15 6 0 2.416743 8.033818 4.920151 16 6 0 1.072702 7.522445 4.550724 17 6 0 0.117283 8.364162 4.123493 18 6 0 0.322768 9.796409 4.260725 19 6 0 1.601275 10.198053 4.223803 20 6 0 2.639302 9.389598 4.383983 21 6 0 3.049289 7.611236 6.297495 22 6 0 2.282319 6.926656 7.356202 23 6 0 1.009572 5.508444 8.850580 24 6 0 1.306859 6.747570 9.340204 25 6 0 0.929817 7.292842 10.656126 26 6 0 0.311101 6.500614 11.628323 27 6 0 -0.042947 7.031022 12.855976 28 6 0 0.221335 8.374530 13.136118 29 6 0 0.843175 9.173781 12.173974 30 6 0 1.192697 8.634513 10.947928 31 6 0 -0.142715 8.927940 14.408422 32 1 0 4.417961 5.493861 0.497318 33 1 0 5.817511 8.929212 2.382244 34 1 0 0.867485 6.465237 4.643743 35 1 0 -0.515199 10.412340 4.580256 36 1 0 3.652431 8.412821 6.710761 37 1 0 0.450593 4.716011 9.324897 38 1 0 0.108155 5.453860 11.431943 39 1 0 -0.521330 6.410134 13.604714 40 1 0 1.048491 10.215461 12.392893 41 1 0 1.675486 9.245908 10.195856 42 1 0 5.290133 8.250752 4.813746 43 1 0 5.612940 6.511022 5.019338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843048 4.944807 4.204346 0.000000 5 H 3.735443 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967269 3.957283 4.775378 4.057011 7 N 5.580255 6.085170 4.011959 2.738351 1.909304 8 N 5.632767 6.193596 2.929772 2.932163 2.480140 9 N 2.565163 5.648827 5.381772 4.197682 5.161716 10 N 9.358052 11.759138 12.319023 11.742150 12.719218 11 C 6.809502 6.555170 4.447253 3.988427 3.120347 12 C 6.878728 6.720011 2.906363 4.213786 3.712974 13 C 4.691848 6.135825 2.749606 2.411262 2.472199 14 C 3.358361 4.909897 2.968007 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656273 1.340575 3.985538 4.141201 4.421480 18 C 5.574311 2.406425 3.566573 5.052602 5.367268 19 C 5.770143 3.563929 2.347022 4.840129 5.120839 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279272 2.403330 3.218225 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991020 7.084923 4.510278 5.433270 24 C 2.547017 6.165021 6.696879 4.940942 5.913765 25 C 3.992365 7.191034 7.750387 6.393237 7.369054 26 C 4.713058 8.093179 9.088513 7.363753 8.326621 27 C 6.086422 9.174507 10.130840 8.694036 9.663510 28 C 6.773342 9.454732 10.019748 9.163830 10.141009 29 C 6.299065 8.702184 8.827751 8.410217 9.377538 30 C 4.983205 7.554753 7.615164 7.027365 7.993845 31 C 8.203700 10.714058 11.276658 10.590289 11.567464 32 H 7.320131 6.863850 5.428065 4.572472 3.623053 33 H 7.376475 7.130469 2.582459 4.897682 4.552500 34 H 2.982723 2.589511 4.468101 2.443744 2.828062 35 H 6.172907 2.685731 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068119 37 H 2.449936 6.581632 8.116895 5.284090 6.151151 38 H 4.439700 8.122914 9.426576 7.222483 8.153481 39 H 6.786398 9.950654 11.147595 9.490056 10.447310 40 H 7.122859 9.165020 8.967224 9.025035 9.974369 41 H 4.909980 7.111065 6.684558 6.570614 7.509303 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712050 6.967669 3.795199 2.594342 2.677863 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666854 14.232006 13.654632 7.610133 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412432 12 C 1.317717 2.199702 1.342671 7.176553 14.577146 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363940 15 C 4.902773 3.793322 3.287553 3.608778 10.976972 16 C 5.506066 4.290807 4.205440 4.037691 11.143040 17 C 6.101776 5.264305 5.146278 4.823126 11.369774 18 C 6.388863 5.940983 5.520447 5.075998 11.207887 19 C 5.628110 5.410641 4.730784 5.032481 11.424557 20 C 4.731970 4.319397 3.524511 4.530940 11.470942 21 C 5.769068 4.359839 3.766525 2.404335 9.937131 22 C 7.060714 5.401426 5.039799 1.297822 8.868045 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608285 8.978018 8.570571 2.456065 5.388043 26 C 11.784287 10.035410 9.736959 3.738792 4.827055 27 C 13.018562 11.335294 10.968151 4.874029 3.505908 28 C 13.200926 11.689634 11.173498 5.070614 2.591198 29 C 12.168783 10.802068 10.178637 4.216746 3.508654 30 C 10.841670 9.431020 8.841608 2.833413 4.830367 31 C 14.560444 13.094553 12.541333 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573067 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480342 34 H 5.800021 4.254109 4.455147 4.142970 11.251881 35 H 7.436550 7.024424 6.599439 5.468173 10.904506 36 H 6.042999 4.912264 4.055490 2.551376 9.682533 37 H 10.008112 8.017798 8.059589 3.342596 7.733571 38 H 11.822823 9.946033 9.788179 4.096483 5.628618 39 H 13.928448 12.172780 11.873333 5.839889 3.483749 40 H 12.490519 11.279722 10.552215 4.847691 3.488274 41 H 10.063585 8.803327 8.109352 2.452243 5.650110 42 H 3.933799 3.307391 2.066857 4.953462 12.118666 43 H 4.164568 2.759049 2.081916 5.081888 12.380257 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587853 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076220 4.979689 3.887593 2.585472 1.484731 17 C 5.821778 5.670303 4.979410 3.817137 2.455872 18 C 6.408751 5.814774 5.290580 4.356580 2.815369 19 C 5.859020 4.888763 4.474476 3.853886 2.415326 20 C 4.914848 3.840529 3.154350 2.663703 1.474838 21 C 5.490280 4.778913 2.599854 1.471879 1.573457 22 C 6.604887 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789531 4.879130 24 C 8.788082 8.360056 6.030477 4.832638 4.735308 25 C 10.189780 9.630368 7.301630 6.181748 5.971717 26 C 11.270705 10.854135 8.486948 7.333828 7.196110 27 C 12.563198 12.043626 9.684164 8.578903 8.368571 28 C 12.883301 12.150637 9.856686 8.840557 8.511052 29 C 11.955980 11.076359 8.861169 7.916276 7.509565 30 C 10.591937 9.774059 7.538197 6.549396 6.180065 31 C 14.280484 13.486121 11.212418 10.233120 9.868006 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125475 5.394190 4.158916 2.761571 2.221947 35 H 7.478791 6.867079 6.314588 5.340783 3.790670 36 H 5.978195 4.901949 2.766897 2.184738 2.208359 37 H 9.245794 9.298412 7.026019 5.732888 5.854517 38 H 11.194127 10.971643 8.595427 7.395936 7.374903 39 H 13.413021 12.984806 10.603260 9.476900 9.310760 40 H 12.388986 11.354090 9.238431 8.391375 7.904020 41 H 9.917183 8.957971 6.815752 5.913313 5.463669 42 H 4.145433 2.671310 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734951 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748574 5.594341 6.318632 6.614349 6.137578 24 C 4.857405 5.589502 6.005411 6.178193 5.772334 25 C 6.111389 6.669575 6.894746 7.089844 6.830703 26 C 7.191424 7.735169 8.071177 8.376307 8.139238 27 C 8.394247 8.835111 9.036562 9.340661 9.194129 28 C 8.669479 9.013231 8.989139 9.201023 9.136563 29 C 7.803431 8.123585 7.954747 8.051649 7.997287 30 C 6.494252 6.913936 6.842913 6.915594 6.763741 31 C 10.031294 10.303650 10.195423 10.410626 10.413554 32 H 5.633472 6.315347 7.031768 6.629467 5.783299 33 H 5.403195 5.986972 5.871365 4.772625 3.784168 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685004 2.719268 37 H 5.572775 6.361973 7.174442 7.576147 7.144612 38 H 7.249867 7.866599 8.386308 8.757514 8.459933 39 H 9.260287 9.701525 9.974442 10.337082 10.192579 40 H 8.291715 8.525106 8.175233 8.187789 8.207031 41 H 5.933059 6.330803 6.112174 6.047934 5.893000 42 H 4.287930 5.219932 5.231597 4.212800 2.916945 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972041 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123657 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704570 4.231263 32 H 6.324444 7.325173 9.021880 9.457662 10.890586 33 H 4.972857 6.422466 8.755416 8.574308 9.748046 34 H 2.967908 3.093881 4.316611 4.725411 6.069397 35 H 4.847749 5.261366 6.678981 6.277542 6.981084 36 H 1.084945 2.121906 4.472017 3.897273 4.922691 37 H 4.929575 3.481082 1.079529 2.204689 2.939709 38 H 6.298182 4.848482 2.734769 2.736046 2.158442 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716290 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068625 4.089832 6.072444 6.104766 7.369958 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396857 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718443 2.453230 1.434417 2.454623 3.720812 32 H 11.907103 13.228718 13.625314 12.754026 11.378983 33 H 11.032163 12.151015 12.135513 10.985527 9.738927 34 H 7.006795 8.281894 8.728307 8.002574 6.674898 35 H 8.103062 8.952310 8.825980 7.813050 6.828237 36 H 6.245273 7.302661 7.284168 6.190127 4.904388 37 H 2.917196 4.251044 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619292 9.726610 9.745250 8.648721 7.386774 43 H 8.472797 9.678448 9.920897 9.001653 7.693890 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120987 5.544573 5.973969 0.000000 35 H 9.946608 8.074521 6.865432 4.182758 0.000000 36 H 8.597818 6.907476 4.867267 3.977633 5.089820 37 H 6.628317 9.709336 9.734233 5.014658 7.476130 38 H 4.581658 11.753384 11.250416 6.905008 8.480607 39 H 2.669952 14.037093 13.132802 9.068123 9.872108 40 H 2.671898 13.234482 11.162933 8.610823 7.970017 41 H 4.599203 10.754564 8.849249 6.261865 6.139595 42 H 11.046819 5.195448 2.578883 4.772502 6.199102 43 H 11.274926 4.786569 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505124 6.325664 4.947777 4.291079 0.000000 41 H 4.092461 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858670 10.697761 8.904778 43 H 3.212685 6.957710 8.517145 10.552163 9.430078 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055458 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239567 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487168568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8152617647 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= -0.000002 0.000001 -0.000001 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(RCAM-B3LYP) = -1754.13301134 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 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 0.000000260 0.000000009 0.000000123 2 9 -0.000000182 -0.000000419 0.000000130 3 9 -0.000000285 0.000000012 -0.000000183 4 8 0.000000038 0.000000008 0.000000175 5 1 0.000000066 -0.000000053 0.000000028 6 7 -0.000000249 -0.000000078 -0.000000122 7 7 -0.000000093 0.000000034 -0.000000102 8 7 -0.000000052 0.000000050 -0.000000088 9 7 0.000000065 0.000000058 -0.000000035 10 7 0.000000371 0.000000327 -0.000000006 11 6 -0.000000110 -0.000000065 -0.000000079 12 6 -0.000000302 0.000000023 -0.000000150 13 6 -0.000000041 0.000000088 -0.000000066 14 6 -0.000000063 -0.000000017 -0.000000046 15 6 -0.000000151 -0.000000059 -0.000000042 16 6 -0.000000088 -0.000000209 0.000000040 17 6 -0.000000142 -0.000000312 0.000000066 18 6 -0.000000318 -0.000000281 0.000000001 19 6 -0.000000322 -0.000000140 -0.000000095 20 6 -0.000000287 -0.000000135 -0.000000142 21 6 -0.000000062 0.000000012 -0.000000026 22 6 0.000000079 0.000000026 0.000000052 23 6 0.000000231 -0.000000020 0.000000122 24 6 0.000000244 0.000000080 0.000000082 25 6 0.000000211 0.000000126 0.000000064 26 6 0.000000273 0.000000079 0.000000182 27 6 0.000000322 0.000000195 0.000000176 28 6 0.000000320 0.000000303 0.000000041 29 6 0.000000066 0.000000084 0.000000032 30 6 0.000000100 0.000000166 0.000000021 31 6 -0.000000012 -0.000000089 -0.000000053 32 1 -0.000000109 -0.000000130 0.000000004 33 1 -0.000000293 0.000000093 -0.000000219 34 1 -0.000000007 -0.000000188 0.000000108 35 1 -0.000000328 -0.000000334 -0.000000022 36 1 -0.000000090 0.000000106 -0.000000119 37 1 0.000000316 -0.000000048 0.000000228 38 1 0.000000367 0.000000033 0.000000194 39 1 0.000000391 0.000000102 0.000000161 40 1 0.000000017 0.000000126 -0.000000104 41 1 -0.000000003 0.000000095 -0.000000049 42 1 -0.000000144 0.000000141 -0.000000178 43 1 -0.000000004 0.000000201 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000419 RMS 0.000000166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000041 Search for a local minimum. Step number 7 out of a maximum of 200 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 5 7 Trust test= 0.00D+00 RLast= 7.28D-06 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00832 0.00943 0.01028 0.01156 0.01240 Eigenvalues --- 0.01523 0.01601 0.01666 0.01781 0.01815 Eigenvalues --- 0.01877 0.01928 0.01980 0.02032 0.02120 Eigenvalues --- 0.02132 0.02139 0.02172 0.02181 0.02181 Eigenvalues --- 0.02205 0.02212 0.02227 0.02237 0.02247 Eigenvalues --- 0.02302 0.02463 0.02503 0.02547 0.02564 Eigenvalues --- 0.02574 0.02698 0.02762 0.02831 0.03620 Eigenvalues --- 0.04450 0.05212 0.05377 0.06455 0.07232 Eigenvalues --- 0.09035 0.09063 0.10357 0.11459 0.13154 Eigenvalues --- 0.13617 0.15446 0.15700 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16011 0.16016 0.16075 Eigenvalues --- 0.16257 0.17451 0.20464 0.20791 0.21421 Eigenvalues --- 0.22118 0.22795 0.22926 0.23023 0.23183 Eigenvalues --- 0.23672 0.23857 0.23996 0.24440 0.24579 Eigenvalues --- 0.24760 0.24803 0.24975 0.24996 0.25235 Eigenvalues --- 0.26235 0.26769 0.29242 0.30279 0.30919 Eigenvalues --- 0.32245 0.32884 0.33194 0.33604 0.34236 Eigenvalues --- 0.34911 0.35062 0.35294 0.35326 0.35405 Eigenvalues --- 0.35444 0.35538 0.35660 0.35729 0.35915 Eigenvalues --- 0.35933 0.35952 0.36378 0.37469 0.38580 Eigenvalues --- 0.41275 0.42518 0.44246 0.45291 0.46023 Eigenvalues --- 0.47127 0.47535 0.47892 0.48514 0.49449 Eigenvalues --- 0.49844 0.50212 0.51937 0.53297 0.53677 Eigenvalues --- 0.54357 0.55565 0.56958 0.58946 0.60175 Eigenvalues --- 0.61415 0.65033 1.29601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.09839469D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31773669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 0.00000 0.00000 -0.00000 -0.00000 1.85333 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 -0.00000 0.00000 -0.00000 -0.00000 2.45253 R14 2.60187 -0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 -0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 0.00000 0.00000 -0.00000 -0.00000 2.03997 R18 2.86272 0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R21 2.93415 0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 -0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 -0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 0.00000 0.00000 0.00000 2.50469 R32 2.78871 -0.00000 0.00000 -0.00000 -0.00000 2.78871 R33 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 0.00000 0.00000 0.00000 0.00000 2.57970 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 -0.00000 0.00000 -0.00000 -0.00000 2.64179 R39 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 -0.00000 0.00000 -0.00000 -0.00000 2.71066 R45 2.61587 -0.00000 0.00000 -0.00000 -0.00000 2.61587 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 -0.00000 0.00000 0.00000 0.00000 2.04623 A1 1.54946 0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 -0.00000 0.00000 -0.00000 -0.00000 1.90631 A6 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A7 2.28537 -0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A18 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A19 1.87657 -0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 -0.00000 0.00000 0.00000 0.00000 2.01718 A23 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A24 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 -0.00000 0.00000 -0.00000 -0.00000 2.11215 A26 2.03626 0.00000 0.00000 0.00000 0.00000 2.03626 A27 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A28 1.94203 -0.00000 0.00000 0.00000 0.00000 1.94203 A29 2.08199 -0.00000 0.00000 -0.00000 -0.00000 2.08199 A30 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 -0.00000 0.00000 -0.00000 -0.00000 2.10280 A32 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A33 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A34 2.11250 0.00000 0.00000 -0.00000 -0.00000 2.11250 A35 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A36 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A37 2.01248 -0.00000 0.00000 0.00000 0.00000 2.01248 A38 2.06772 0.00000 0.00000 -0.00000 -0.00000 2.06772 A39 2.18097 0.00000 0.00000 -0.00000 -0.00000 2.18097 A40 2.16616 -0.00000 0.00000 -0.00000 -0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A44 2.18691 -0.00000 0.00000 0.00000 0.00000 2.18691 A45 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 A46 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A47 1.93745 -0.00000 0.00000 -0.00000 -0.00000 1.93745 A48 1.93734 0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A50 2.19571 -0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A53 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10541 A54 2.24143 0.00000 0.00000 0.00000 0.00000 2.24143 A55 1.99179 -0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A57 2.21492 0.00000 0.00000 0.00000 0.00000 2.21492 A58 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A59 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A60 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A61 2.10943 -0.00000 0.00000 -0.00000 -0.00000 2.10943 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A66 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A67 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A68 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A69 2.09807 -0.00000 0.00000 -0.00000 -0.00000 2.09807 A70 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A71 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A72 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A73 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A74 2.07232 -0.00000 0.00000 -0.00000 -0.00000 2.07232 A75 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A76 3.14066 0.00000 0.00000 0.00001 0.00001 3.14067 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.01173 0.00000 0.00000 -0.00000 -0.00000 0.01173 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D3 -0.01232 -0.00000 0.00000 0.00000 0.00000 -0.01232 D4 3.12766 -0.00000 0.00000 0.00000 0.00000 3.12766 D5 -0.81165 -0.00000 0.00000 0.00000 0.00000 -0.81165 D6 1.73499 0.00000 0.00000 0.00000 0.00000 1.73499 D7 2.95854 0.00000 0.00000 0.00000 0.00000 2.95854 D8 -0.00908 0.00000 0.00000 -0.00000 -0.00000 -0.00908 D9 3.13308 -0.00000 0.00000 -0.00000 -0.00000 3.13308 D10 0.01149 0.00000 0.00000 0.00000 0.00000 0.01149 D11 -3.11252 -0.00000 0.00000 0.00000 0.00000 -3.11252 D12 0.00446 0.00000 0.00000 -0.00000 -0.00000 0.00446 D13 3.10746 0.00000 0.00000 -0.00000 -0.00000 3.10746 D14 0.00296 -0.00000 0.00000 0.00000 0.00000 0.00296 D15 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D16 -0.01056 -0.00000 0.00000 0.00000 0.00000 -0.01056 D17 3.11429 -0.00000 0.00000 -0.00000 -0.00000 3.11429 D18 -3.10781 -0.00000 0.00000 0.00000 0.00000 -3.10781 D19 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D20 -0.90606 0.00000 0.00000 0.00000 0.00000 -0.90606 D21 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05262 D22 1.15001 0.00000 0.00000 0.00000 0.00000 1.15001 D23 2.18728 -0.00000 0.00000 -0.00000 -0.00000 2.18728 D24 0.04073 -0.00000 0.00000 -0.00000 -0.00000 0.04073 D25 -2.03982 0.00000 0.00000 -0.00000 -0.00000 -2.03982 D26 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D27 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D28 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D29 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D30 1.16042 0.00000 0.00000 0.00000 0.00000 1.16043 D31 -1.34651 0.00000 0.00000 0.00000 0.00000 -1.34651 D32 -2.65348 0.00000 0.00000 0.00000 0.00000 -2.65347 D33 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D34 0.75960 0.00000 0.00000 0.00000 0.00000 0.75961 D35 -0.54736 0.00000 0.00000 0.00000 0.00000 -0.54736 D36 -0.91138 0.00000 0.00000 0.00000 0.00000 -0.91137 D37 2.86488 -0.00000 0.00000 0.00000 0.00000 2.86488 D38 1.55791 0.00000 0.00000 0.00000 0.00000 1.55791 D39 -0.04865 -0.00000 0.00000 0.00000 0.00000 -0.04865 D40 -2.57086 -0.00000 0.00000 -0.00000 -0.00000 -2.57086 D41 2.44149 0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.08073 0.00000 0.00000 0.00000 0.00000 -0.08073 D43 0.07924 0.00000 0.00000 -0.00000 -0.00000 0.07924 D44 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 D45 -2.37705 -0.00000 0.00000 0.00000 0.00000 -2.37705 D46 0.20122 0.00000 0.00000 0.00000 0.00000 0.20122 D47 -2.88827 -0.00000 0.00000 -0.00000 -0.00000 -2.88827 D48 0.26899 -0.00000 0.00000 -0.00000 -0.00000 0.26899 D49 -0.29486 -0.00000 0.00000 -0.00000 -0.00000 -0.29486 D50 2.86239 0.00000 0.00000 -0.00000 -0.00000 2.86239 D51 2.27145 -0.00000 0.00000 -0.00000 -0.00000 2.27145 D52 -0.85448 -0.00000 0.00000 -0.00000 -0.00000 -0.85448 D53 0.09417 0.00000 0.00000 0.00000 0.00000 0.09417 D54 3.07402 0.00000 0.00000 0.00000 0.00000 3.07402 D55 -2.45702 -0.00000 0.00000 -0.00000 -0.00000 -2.45702 D56 0.52283 0.00000 0.00000 0.00000 0.00000 0.52283 D57 1.26641 0.00000 0.00000 0.00000 0.00000 1.26641 D58 -2.03692 0.00000 0.00000 0.00000 0.00000 -2.03692 D59 -0.19799 0.00000 0.00000 0.00000 0.00000 -0.19799 D60 -2.55283 0.00000 0.00000 0.00000 0.00000 -2.55283 D61 2.31602 0.00000 0.00000 -0.00000 -0.00000 2.31602 D62 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D63 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D64 -0.19860 0.00000 0.00000 0.00000 0.00000 -0.19860 D65 -0.01736 -0.00000 0.00000 0.00000 0.00000 -0.01736 D66 2.92714 -0.00000 0.00000 -0.00000 -0.00000 2.92714 D67 -2.82682 0.00000 0.00000 -0.00000 -0.00000 -2.82682 D68 0.52740 -0.00000 0.00000 -0.00000 -0.00000 0.52740 D69 0.50755 0.00000 0.00000 -0.00000 -0.00000 0.50755 D70 -2.42142 0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 -0.00000 0.00000 0.00000 0.00000 -0.28322 D72 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 D73 2.73020 0.00000 0.00000 -0.00000 -0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 0.00000 0.00000 -0.00000 -0.00000 -0.13411 D76 2.99808 0.00000 0.00000 0.00000 0.00000 2.99808 D77 1.18953 0.00000 0.00000 -0.00000 -0.00000 1.18953 D78 -1.96147 0.00000 0.00000 0.00000 0.00000 -1.96146 D79 -2.73877 0.00000 0.00000 -0.00000 -0.00000 -2.73877 D80 0.39342 0.00000 0.00000 0.00000 0.00000 0.39342 D81 0.01099 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D83 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D84 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D85 -3.03181 -0.00000 0.00000 -0.00000 -0.00000 -3.03182 D86 0.11050 -0.00000 0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 0.00000 0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 0.00000 0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D90 0.01490 0.00000 0.00000 0.00000 0.00000 0.01490 D91 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D92 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D94 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D98 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D100 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D103 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D107 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.705186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656322 5.300164 7.273759 2 9 0 -1.099477 7.914339 3.785418 3 9 0 3.869148 9.689591 3.897102 4 8 0 3.163500 5.665813 4.890979 5 1 0 3.405518 5.412046 3.975073 6 7 0 5.253985 7.414959 0.969932 7 7 0 4.531402 5.973130 2.538751 8 7 0 5.004474 7.103408 3.118489 9 7 0 2.029248 7.536619 8.473449 10 7 0 -0.436487 9.373231 15.434850 11 6 0 4.702002 6.212762 1.252102 12 6 0 5.421592 7.949209 2.162770 13 6 0 4.950759 7.250539 4.561535 14 6 0 3.547786 6.979950 5.064852 15 6 0 2.416743 8.033816 4.920152 16 6 0 1.072702 7.522443 4.550725 17 6 0 0.117283 8.364160 4.123495 18 6 0 0.322768 9.796407 4.260727 19 6 0 1.601275 10.198051 4.223805 20 6 0 2.639302 9.389596 4.383984 21 6 0 3.049291 7.611233 6.297496 22 6 0 2.282321 6.926654 7.356203 23 6 0 1.009573 5.508443 8.850581 24 6 0 1.306860 6.747568 9.340204 25 6 0 0.929817 7.292842 10.656126 26 6 0 0.311100 6.500614 11.628322 27 6 0 -0.042950 7.031024 12.855975 28 6 0 0.221334 8.374532 13.136116 29 6 0 0.843175 9.173782 12.173973 30 6 0 1.192698 8.634512 10.947927 31 6 0 -0.142718 8.927942 14.408419 32 1 0 4.417958 5.493869 0.497315 33 1 0 5.817511 8.929214 2.382247 34 1 0 0.867486 6.465236 4.643744 35 1 0 -0.515199 10.412338 4.580259 36 1 0 3.652432 8.412819 6.710761 37 1 0 0.450594 4.716010 9.324897 38 1 0 0.108153 5.453861 11.431943 39 1 0 -0.521334 6.410137 13.604713 40 1 0 1.048492 10.215461 12.392891 41 1 0 1.675488 9.245907 10.195856 42 1 0 5.290134 8.250750 4.813748 43 1 0 5.612940 6.511019 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157215 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843048 4.944807 4.204346 0.000000 5 H 3.735443 5.156784 4.303304 0.980742 0.000000 6 N 7.560011 6.967268 3.957278 4.775380 4.057014 7 N 5.580257 6.085168 4.011955 2.738353 1.909306 8 N 5.632768 6.193595 2.929769 2.932164 2.480142 9 N 2.565163 5.648826 5.381772 4.197682 5.161716 10 N 9.358052 11.759133 12.319018 11.742150 12.719217 11 C 6.809505 6.555167 4.447248 3.988429 3.120351 12 C 6.878729 6.720011 2.906359 4.213787 3.712976 13 C 4.691848 6.135826 2.749606 2.411262 2.472199 14 C 3.358361 4.909897 2.968007 1.380168 1.914727 15 C 3.686538 3.696715 2.428518 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656273 1.340575 3.985538 4.141202 4.421481 18 C 5.574310 2.406425 3.566573 5.052602 5.367268 19 C 5.770143 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279272 2.403330 3.218225 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716984 5.991019 7.084922 4.510279 5.433270 24 C 2.547017 6.165019 6.696878 4.940942 5.913765 25 C 3.992366 7.191031 7.750386 6.393237 7.369054 26 C 4.713059 8.093176 9.088512 7.363754 8.326621 27 C 6.086422 9.174503 10.130839 8.694037 9.663510 28 C 6.773342 9.454728 10.019746 9.163830 10.141009 29 C 6.299065 8.702181 8.827749 8.410217 9.377537 30 C 4.983205 7.554751 7.615163 7.027365 7.993845 31 C 8.203700 10.714054 11.276656 10.590289 11.567464 32 H 7.320133 6.863846 5.428060 4.572474 3.623056 33 H 7.376475 7.130469 2.582456 4.897683 4.552502 34 H 2.982723 2.589511 4.468100 2.443744 2.828062 35 H 6.172906 2.685731 4.495727 6.013225 6.382882 36 H 3.740326 5.602388 3.097384 3.331171 4.068119 37 H 2.449936 6.581631 8.116895 5.284091 6.151151 38 H 4.439701 8.122910 9.426575 7.222484 8.153482 39 H 6.786398 9.950650 11.147594 9.490056 10.447311 40 H 7.122859 9.165017 8.967222 9.025034 9.974369 41 H 4.909980 7.111063 6.684557 6.570614 7.509303 42 H 5.287930 6.480569 2.220294 3.348199 3.509044 43 H 4.712051 6.967669 3.795200 2.594341 2.677861 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168016 6.627662 6.141273 0.000000 10 N 15.666849 14.232006 13.654629 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412430 12 C 1.317717 2.199702 1.342671 7.176552 14.577142 13 C 3.608129 2.428846 1.451522 4.890822 12.318978 14 C 4.457434 2.891777 2.434237 3.772847 11.363938 15 C 4.902771 3.793320 3.287552 3.608778 10.976969 16 C 5.506065 4.290806 4.205439 4.037691 11.143036 17 C 6.101774 5.264303 5.146277 4.823125 11.369769 18 C 6.388860 5.940980 5.520446 5.075997 11.207880 19 C 5.628106 5.410638 4.730782 5.032480 11.424550 20 C 4.731966 4.319394 3.524509 4.530939 11.470937 21 C 5.769067 4.359839 3.766525 2.404335 9.937129 22 C 7.060714 5.401427 5.039799 1.297822 8.868044 23 C 9.151747 7.242818 7.166591 2.301188 7.770475 24 C 9.278290 7.566848 7.246289 1.376848 6.861347 25 C 10.608285 8.978020 8.570571 2.456065 5.388043 26 C 11.784287 10.035412 9.736959 3.738792 4.827056 27 C 13.018561 11.335296 10.968152 4.874030 3.505910 28 C 13.200924 11.689635 11.173497 5.070614 2.591198 29 C 12.168781 10.802068 10.178636 4.216746 3.508652 30 C 10.841667 9.431020 8.841607 2.833413 4.830365 31 C 14.560442 13.094554 12.541333 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573067 16.178537 33 H 2.145965 3.227538 2.129941 7.307051 14.480335 34 H 5.800021 4.254109 4.455147 4.142970 11.251879 35 H 7.436546 7.024422 6.599437 5.468171 10.904499 36 H 6.042997 4.912264 4.055489 2.551376 9.682530 37 H 10.008113 8.017800 8.059590 3.342596 7.733573 38 H 11.822824 9.946036 9.788180 4.096483 5.628620 39 H 13.928448 12.172782 11.873334 5.839889 3.483753 40 H 12.490516 11.279721 10.552213 4.847691 3.488270 41 H 10.063582 8.803327 8.109350 2.452243 5.650108 42 H 3.933799 3.307391 2.066857 4.953460 12.118662 43 H 4.164568 2.759049 2.081916 5.081890 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587853 1.514886 0.000000 15 C 4.689695 4.079146 2.676447 1.552684 0.000000 16 C 5.076219 4.979689 3.887593 2.585472 1.484731 17 C 5.821775 5.670302 4.979410 3.817137 2.455872 18 C 6.408746 5.814772 5.290580 4.356580 2.815369 19 C 5.859015 4.888760 4.474476 3.853886 2.415326 20 C 4.914844 3.840526 3.154350 2.663703 1.474838 21 C 5.490280 4.778912 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477440 8.375564 6.079783 4.789531 4.879130 24 C 8.788083 8.360055 6.030478 4.832638 4.735307 25 C 10.189780 9.630367 7.301630 6.181748 5.971716 26 C 11.270706 10.854135 8.486949 7.333829 7.196109 27 C 12.563199 12.043625 9.684165 8.578904 8.368570 28 C 12.883301 12.150635 9.856687 8.840557 8.511051 29 C 11.955979 11.076356 8.861169 7.916275 7.509564 30 C 10.591936 9.774056 7.538197 6.549396 6.180064 31 C 14.280483 13.486119 11.212418 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881396 5.478839 33 H 3.146538 1.079506 2.884182 4.018414 4.336810 34 H 5.125475 5.394191 4.158916 2.761571 2.221947 35 H 7.478787 6.867077 6.314588 5.340783 3.790670 36 H 5.978194 4.901947 2.766897 2.184738 2.208359 37 H 9.245797 9.298412 7.026019 5.732889 5.854517 38 H 11.194129 10.971644 8.595428 7.395936 7.374902 39 H 13.413023 12.984805 10.603261 9.476901 9.310759 40 H 12.388984 11.354087 9.238430 8.391374 7.904019 41 H 9.917181 8.957968 6.815751 5.913312 5.463668 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746843 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044420 3.617813 2.644275 22 C 3.112691 4.147796 4.653740 4.580150 3.876545 23 C 4.748573 5.594341 6.318631 6.614348 6.137577 24 C 4.857404 5.589500 6.005409 6.178192 5.772333 25 C 6.111388 6.669573 6.894743 7.089842 6.830702 26 C 7.191422 7.735166 8.071174 8.376304 8.139237 27 C 8.394245 8.835108 9.036558 9.340658 9.194127 28 C 8.669477 9.013228 8.989135 9.201020 9.136561 29 C 7.803429 8.123583 7.954743 8.051647 7.997285 30 C 6.494251 6.913934 6.842911 6.915592 6.763739 31 C 10.031292 10.303646 10.195419 10.410623 10.413552 32 H 5.633470 6.315343 7.031763 6.629461 5.783295 33 H 5.403195 5.986972 5.871364 4.772623 3.784166 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685003 2.719267 37 H 5.572774 6.361972 7.174441 7.576146 7.144612 38 H 7.249865 7.866596 8.386304 8.757511 8.459932 39 H 9.260285 9.701522 9.974437 10.337079 10.192578 40 H 8.291713 8.525103 8.175229 8.187786 8.207029 41 H 5.933058 6.330801 6.112172 6.047932 5.892999 42 H 4.287930 5.219933 5.231598 4.212801 2.916946 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972041 4.412396 3.776636 2.419537 28 C 7.439536 6.304873 5.215515 4.270167 2.796847 29 C 6.468499 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123657 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324443 7.325173 9.021882 9.457663 10.890587 33 H 4.972855 6.422465 8.755415 8.574306 9.748043 34 H 2.967908 3.093881 4.316610 4.725410 6.069396 35 H 4.847749 5.261366 6.678980 6.277540 6.981081 36 H 1.084945 2.121906 4.472017 3.897273 4.922691 37 H 4.929575 3.481082 1.079529 2.204689 2.939709 38 H 6.298182 4.848483 2.734770 2.736046 2.158443 39 H 8.221156 6.868125 5.075283 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444851 3.716290 4.027635 2.666406 2.140639 42 H 2.762584 4.155027 6.491492 6.214084 7.352778 43 H 3.068626 4.089832 6.072445 6.104768 7.369959 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907105 13.228720 13.625314 12.754026 11.378983 33 H 11.032161 12.151012 12.135509 10.985524 9.738923 34 H 7.006793 8.281893 8.728306 8.002572 6.674898 35 H 8.103058 8.952306 8.825975 7.813046 6.828234 36 H 6.245273 7.302661 7.284167 6.190127 4.904388 37 H 2.917197 4.251045 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619291 9.726609 9.745249 8.648719 7.386773 43 H 8.472799 9.678451 9.920899 9.001655 7.693891 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422114 4.160927 0.000000 34 H 10.120985 5.544572 5.973969 0.000000 35 H 9.946603 8.074516 6.865430 4.182758 0.000000 36 H 8.597817 6.907475 4.867265 3.977633 5.089819 37 H 6.628317 9.709339 9.734233 5.014658 7.476129 38 H 4.581658 11.753387 11.250415 6.905006 8.480603 39 H 2.669952 14.037095 13.132800 9.068121 9.872103 40 H 2.671898 13.234481 11.162929 8.610821 7.970013 41 H 4.599203 10.754563 8.849245 6.261865 6.139592 42 H 11.046818 5.195448 2.578883 4.772503 6.199102 43 H 11.274928 4.786570 3.583818 4.760515 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258612 0.000000 39 H 8.304073 4.704416 2.455941 0.000000 40 H 6.505123 6.325665 4.947777 4.291079 0.000000 41 H 4.092460 4.772724 4.285331 4.948527 2.481960 42 H 2.511373 7.501067 8.858669 10.697761 8.904776 43 H 3.212686 6.957711 8.517147 10.552166 9.430080 41 42 43 41 H 0.000000 42 H 6.559199 0.000000 43 H 7.055459 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239568 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8488823795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8154272791 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= 0.000003 -0.000003 0.000002 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(RCAM-B3LYP) = -1754.13301134 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0073 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 0.000000332 0.000000020 0.000000101 2 9 -0.000000195 -0.000000433 0.000000111 3 9 -0.000000337 0.000000020 -0.000000122 4 8 0.000000119 -0.000000040 0.000000082 5 1 0.000000007 0.000000008 0.000000042 6 7 -0.000000235 -0.000000036 -0.000000019 7 7 -0.000000167 -0.000000048 -0.000000027 8 7 -0.000000027 0.000000079 -0.000000075 9 7 0.000000108 -0.000000007 -0.000000145 10 7 0.000000157 -0.000000059 0.000000081 11 6 -0.000000034 -0.000000128 -0.000000053 12 6 -0.000000303 0.000000035 -0.000000322 13 6 -0.000000080 0.000000141 -0.000000098 14 6 -0.000000053 -0.000000023 0.000000034 15 6 -0.000000193 -0.000000040 -0.000000022 16 6 -0.000000059 -0.000000197 0.000000055 17 6 -0.000000119 -0.000000365 0.000000069 18 6 -0.000000319 -0.000000261 -0.000000020 19 6 -0.000000324 -0.000000132 -0.000000128 20 6 -0.000000232 -0.000000129 -0.000000132 21 6 -0.000000062 -0.000000023 0.000000016 22 6 0.000000018 0.000000132 0.000000085 23 6 0.000000170 -0.000000045 0.000000107 24 6 0.000000285 0.000000134 0.000000066 25 6 0.000000204 0.000000130 0.000000063 26 6 0.000000229 0.000000055 0.000000253 27 6 0.000000371 0.000000349 0.000000203 28 6 0.000000207 0.000000119 0.000000148 29 6 0.000000005 0.000000055 0.000000136 30 6 0.000000081 0.000000250 0.000000071 31 6 0.000000389 0.000000399 -0.000000371 32 1 -0.000000093 -0.000000137 0.000000014 33 1 -0.000000307 0.000000070 -0.000000224 34 1 -0.000000014 -0.000000175 0.000000105 35 1 -0.000000342 -0.000000320 -0.000000025 36 1 -0.000000104 0.000000072 -0.000000150 37 1 0.000000294 -0.000000077 0.000000258 38 1 0.000000369 0.000000008 0.000000178 39 1 0.000000419 0.000000094 0.000000120 40 1 0.000000012 0.000000072 -0.000000123 41 1 -0.000000019 0.000000077 -0.000000049 42 1 -0.000000144 0.000000149 -0.000000180 43 1 -0.000000014 0.000000210 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000433 RMS 0.000000176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000079 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 6.37D-12 DEPred=-1.71D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00677 0.00989 0.01025 0.01177 0.01265 Eigenvalues --- 0.01560 0.01613 0.01673 0.01799 0.01821 Eigenvalues --- 0.01908 0.01940 0.01981 0.02003 0.02117 Eigenvalues --- 0.02134 0.02163 0.02174 0.02180 0.02187 Eigenvalues --- 0.02212 0.02226 0.02237 0.02245 0.02303 Eigenvalues --- 0.02410 0.02496 0.02532 0.02560 0.02564 Eigenvalues --- 0.02613 0.02701 0.02812 0.02877 0.04156 Eigenvalues --- 0.04583 0.05312 0.05486 0.06606 0.08156 Eigenvalues --- 0.08993 0.09729 0.11094 0.11658 0.12507 Eigenvalues --- 0.13980 0.15541 0.15690 0.15969 0.15999 Eigenvalues --- 0.16000 0.16003 0.16015 0.16032 0.16162 Eigenvalues --- 0.16337 0.17375 0.19980 0.20992 0.21217 Eigenvalues --- 0.22107 0.22722 0.22857 0.23058 0.23248 Eigenvalues --- 0.23607 0.23974 0.24002 0.24520 0.24677 Eigenvalues --- 0.24686 0.24850 0.24994 0.25138 0.25733 Eigenvalues --- 0.26934 0.27745 0.28964 0.30465 0.30967 Eigenvalues --- 0.32380 0.32983 0.33211 0.33606 0.34559 Eigenvalues --- 0.34977 0.35213 0.35301 0.35351 0.35447 Eigenvalues --- 0.35523 0.35551 0.35642 0.35808 0.35932 Eigenvalues --- 0.35953 0.36182 0.37088 0.37590 0.39399 Eigenvalues --- 0.41274 0.41591 0.44785 0.45140 0.45932 Eigenvalues --- 0.46847 0.47424 0.47926 0.48455 0.49419 Eigenvalues --- 0.49597 0.51347 0.52135 0.53229 0.54110 Eigenvalues --- 0.55233 0.55703 0.57021 0.58905 0.60167 Eigenvalues --- 0.62023 0.65523 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.69203121D-12. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.77231944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 -0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 -0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 -0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 -0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 -0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 -0.00000 0.00000 -0.00000 -0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 -0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R18 2.86272 0.00000 0.00000 0.00000 0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 0.00000 0.00000 2.93415 R22 2.78145 -0.00000 0.00000 -0.00000 -0.00000 2.78145 R23 2.80573 -0.00000 0.00000 -0.00000 -0.00000 2.80573 R24 2.78704 0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 -0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 0.00000 0.00000 0.00000 2.50470 R32 2.78871 -0.00000 0.00000 -0.00000 -0.00000 2.78871 R33 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 0.00000 0.00000 0.00000 0.00000 2.57970 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 0.00000 0.00000 -0.00000 -0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 -0.00000 0.00000 -0.00000 -0.00000 2.71065 R45 2.61587 -0.00000 0.00000 -0.00000 -0.00000 2.61586 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 -0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87058 A3 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 -0.00000 0.00000 -0.00000 -0.00000 1.90631 A6 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 -0.00000 0.00000 -0.00000 -0.00000 1.95508 A9 2.00147 -0.00000 0.00000 -0.00000 -0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 -0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 -0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 0.00000 0.00000 0.00000 0.00000 2.01718 A23 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A24 2.12049 -0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 -0.00000 0.00000 0.00000 0.00000 2.03626 A27 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A28 1.94203 -0.00000 0.00000 0.00000 0.00000 1.94203 A29 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A30 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 0.00000 0.00000 -0.00000 -0.00000 2.10280 A32 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A33 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A34 2.11250 -0.00000 0.00000 -0.00000 -0.00000 2.11250 A35 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A36 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A37 2.01248 -0.00000 0.00000 0.00000 0.00000 2.01248 A38 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A39 2.18097 -0.00000 0.00000 -0.00000 -0.00000 2.18097 A40 2.16616 -0.00000 0.00000 -0.00000 -0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 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0.00000 0.00000 -0.00000 -0.00000 3.12766 D5 -0.81165 -0.00000 0.00000 -0.00000 -0.00000 -0.81165 D6 1.73499 -0.00000 0.00000 0.00000 0.00000 1.73499 D7 2.95854 -0.00000 0.00000 0.00000 0.00000 2.95854 D8 -0.00908 0.00000 0.00000 0.00000 0.00000 -0.00908 D9 3.13308 -0.00000 0.00000 -0.00000 -0.00000 3.13308 D10 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D11 -3.11252 -0.00000 0.00000 -0.00000 -0.00000 -3.11252 D12 0.00446 0.00000 0.00000 0.00000 0.00000 0.00446 D13 3.10746 0.00000 0.00000 0.00000 0.00000 3.10746 D14 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D15 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D16 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D17 3.11429 0.00000 0.00000 -0.00000 -0.00000 3.11429 D18 -3.10781 -0.00000 0.00000 -0.00000 -0.00000 -3.10781 D19 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D20 -0.90606 -0.00000 0.00000 -0.00000 -0.00000 -0.90606 D21 -3.05262 -0.00000 0.00000 -0.00000 -0.00000 -3.05262 D22 1.15001 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.57087 D41 2.44149 -0.00000 0.00000 -0.00000 -0.00000 2.44149 D42 -0.08073 -0.00000 0.00000 -0.00000 -0.00000 -0.08073 D43 0.07924 0.00000 0.00000 0.00000 0.00000 0.07924 D44 2.65751 -0.00000 0.00000 -0.00000 -0.00000 2.65751 D45 -2.37705 0.00000 0.00000 0.00000 0.00000 -2.37704 D46 0.20122 0.00000 0.00000 0.00000 0.00000 0.20122 D47 -2.88827 -0.00000 0.00000 -0.00000 -0.00000 -2.88827 D48 0.26899 -0.00000 0.00000 -0.00000 -0.00000 0.26899 D49 -0.29486 0.00000 0.00000 -0.00000 -0.00000 -0.29486 D50 2.86239 0.00000 0.00000 0.00000 0.00000 2.86239 D51 2.27145 0.00000 0.00000 -0.00000 -0.00000 2.27145 D52 -0.85448 0.00000 0.00000 -0.00000 -0.00000 -0.85448 D53 0.09417 -0.00000 0.00000 -0.00000 -0.00000 0.09417 D54 3.07402 0.00000 0.00000 0.00000 0.00000 3.07402 D55 -2.45702 -0.00000 0.00000 -0.00000 -0.00000 -2.45702 D56 0.52283 -0.00000 0.00000 0.00000 0.00000 0.52283 D57 1.26641 -0.00000 0.00000 -0.00000 -0.00000 1.26641 D58 -2.03692 -0.00000 0.00000 0.00000 0.00000 -2.03692 D59 -0.19799 0.00000 0.00000 0.00000 0.00000 -0.19798 D60 -2.55283 -0.00000 0.00000 0.00000 0.00000 -2.55283 D61 2.31602 0.00000 0.00000 0.00000 0.00000 2.31602 D62 -0.03883 0.00000 0.00000 -0.00000 -0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D64 -0.19860 -0.00000 0.00000 -0.00000 -0.00000 -0.19860 D65 -0.01736 -0.00000 0.00000 -0.00000 -0.00000 -0.01736 D66 2.92714 -0.00000 0.00000 -0.00000 -0.00000 2.92714 D67 -2.82682 0.00000 0.00000 -0.00000 -0.00000 -2.82682 D68 0.52740 0.00000 0.00000 -0.00000 -0.00000 0.52740 D69 0.50755 -0.00000 0.00000 -0.00000 -0.00000 0.50755 D70 -2.42142 -0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 0.00000 0.00000 -0.28322 D72 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 D73 2.73020 0.00000 0.00000 0.00000 0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 0.00000 0.00000 -0.13411 D76 2.99808 -0.00000 0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 -0.00000 0.00000 0.00000 0.00000 1.18953 D78 -1.96146 -0.00000 0.00000 -0.00000 -0.00000 -1.96146 D79 -2.73877 0.00000 0.00000 0.00000 0.00000 -2.73877 D80 0.39342 -0.00000 0.00000 0.00000 0.00000 0.39342 D81 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D82 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 0.00000 0.00000 -3.12882 D84 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D85 -3.03182 0.00000 0.00000 -0.00000 -0.00000 -3.03182 D86 0.11050 0.00000 0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 0.00000 0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 -0.00000 0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 -0.00000 0.00000 0.00000 0.00000 -3.13519 D90 0.01490 -0.00000 0.00000 -0.00000 -0.00000 0.01490 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 0.00000 0.00000 -0.00000 -0.00000 3.13624 D94 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D95 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 0.00000 0.00000 3.13033 D100 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D103 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D105 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D107 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D110 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.284250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300165 7.273759 2 9 0 -1.099478 7.914341 3.785418 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405517 5.412047 3.975074 6 7 0 5.253986 7.414954 0.969931 7 7 0 4.531402 5.973127 2.538752 8 7 0 5.004474 7.103407 3.118489 9 7 0 2.029248 7.536620 8.473449 10 7 0 -0.436489 9.373225 15.434852 11 6 0 4.702004 6.212757 1.252103 12 6 0 5.421592 7.949206 2.162768 13 6 0 4.950759 7.250540 4.561535 14 6 0 3.547785 6.979952 5.064851 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072701 7.522445 4.550725 17 6 0 0.117283 8.364162 4.123495 18 6 0 0.322768 9.796409 4.260727 19 6 0 1.601275 10.198053 4.223805 20 6 0 2.639302 9.389597 4.383984 21 6 0 3.049290 7.611235 6.297495 22 6 0 2.282321 6.926655 7.356202 23 6 0 1.009574 5.508443 8.850581 24 6 0 1.306861 6.747569 9.340204 25 6 0 0.929818 7.292842 10.656126 26 6 0 0.311101 6.500614 11.628322 27 6 0 -0.042949 7.031023 12.855975 28 6 0 0.221333 8.374531 13.136117 29 6 0 0.843175 9.173781 12.173973 30 6 0 1.192698 8.634512 10.947928 31 6 0 -0.142719 8.927941 14.408420 32 1 0 4.417960 5.493863 0.497317 33 1 0 5.817511 8.929212 2.382244 34 1 0 0.867485 6.465237 4.643743 35 1 0 -0.515199 10.412340 4.580259 36 1 0 3.652431 8.412820 6.710760 37 1 0 0.450596 4.716010 9.324897 38 1 0 0.108154 5.453861 11.431942 39 1 0 -0.521333 6.410135 13.604712 40 1 0 1.048491 10.215461 12.392892 41 1 0 1.675488 9.245907 10.195856 42 1 0 5.290133 8.250751 4.813746 43 1 0 5.612940 6.511021 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157217 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843047 4.944807 4.204347 0.000000 5 H 3.735441 5.156784 4.303305 0.980742 0.000000 6 N 7.560010 6.967270 3.957283 4.775379 4.057013 7 N 5.580255 6.085171 4.011959 2.738352 1.909306 8 N 5.632767 6.193597 2.929772 2.932164 2.480141 9 N 2.565163 5.648826 5.381772 4.197681 5.161715 10 N 9.358052 11.759133 12.319021 11.742149 12.719216 11 C 6.809503 6.555171 4.447253 3.988429 3.120350 12 C 6.878727 6.720012 2.906363 4.213787 3.712975 13 C 4.691847 6.135826 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968008 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421481 18 C 5.574311 2.406425 3.566573 5.052603 5.367269 19 C 5.770143 3.563929 2.347022 4.840130 5.120841 20 C 5.102990 4.063636 1.356308 3.794521 4.071265 21 C 2.869580 4.859494 3.279272 2.403329 3.218224 22 C 1.744746 5.016232 4.702895 2.905773 3.871387 23 C 1.716984 5.991020 7.084922 4.510277 5.433268 24 C 2.547017 6.165020 6.696878 4.940941 5.913764 25 C 3.992366 7.191032 7.750386 6.393236 7.369053 26 C 4.713059 8.093176 9.088512 7.363752 8.326620 27 C 6.086422 9.174503 10.130839 8.694035 9.663509 28 C 6.773342 9.454728 10.019747 9.163829 10.141008 29 C 6.299065 8.702181 8.827750 8.410216 9.377537 30 C 4.983206 7.554751 7.615164 7.027364 7.993844 31 C 8.203700 10.714053 11.276656 10.590288 11.567463 32 H 7.320131 6.863851 5.428065 4.572474 3.623055 33 H 7.376475 7.130469 2.582459 4.897683 4.552501 34 H 2.982724 2.589511 4.468101 2.443744 2.828062 35 H 6.172907 2.685731 4.495727 6.013225 6.382883 36 H 3.740326 5.602388 3.097384 3.331171 4.068119 37 H 2.449936 6.581632 8.116895 5.284089 6.151149 38 H 4.439700 8.122910 9.426575 7.222482 8.153480 39 H 6.786398 9.950649 11.147594 9.490055 10.447309 40 H 7.122859 9.165017 8.967223 9.025034 9.974368 41 H 4.909980 7.111063 6.684557 6.570613 7.509303 42 H 5.287929 6.480568 2.220293 3.348199 3.509044 43 H 4.712049 6.967669 3.795200 2.594342 2.677862 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168017 6.627662 6.141273 0.000000 10 N 15.666853 14.232006 13.654631 7.610133 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577145 13 C 3.608129 2.428846 1.451522 4.890821 12.318980 14 C 4.457434 2.891777 2.434237 3.772846 11.363939 15 C 4.902773 3.793322 3.287553 3.608778 10.976970 16 C 5.506067 4.290807 4.205440 4.037691 11.143037 17 C 6.101777 5.264305 5.146278 4.823125 11.369770 18 C 6.388864 5.940984 5.520447 5.075997 11.207882 19 C 5.628111 5.410642 4.730784 5.032480 11.424553 20 C 4.731970 4.319397 3.524511 4.530939 11.470940 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060714 5.401426 5.039799 1.297822 8.868045 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861346 25 C 10.608285 8.978019 8.570571 2.456066 5.388043 26 C 11.784287 10.035410 9.736959 3.738792 4.827055 27 C 13.018562 11.335295 10.968152 4.874030 3.505908 28 C 13.200926 11.689635 11.173498 5.070614 2.591198 29 C 12.168783 10.802069 10.178637 4.216746 3.508653 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094553 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573067 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480340 34 H 5.800021 4.254110 4.455148 4.142970 11.251879 35 H 7.436551 7.024425 6.599439 5.468171 10.904501 36 H 6.042999 4.912264 4.055490 2.551376 9.682532 37 H 10.008112 8.017798 8.059589 3.342597 7.733571 38 H 11.822823 9.946034 9.788179 4.096483 5.628618 39 H 13.928448 12.172780 11.873334 5.839889 3.483750 40 H 12.490519 11.279722 10.552215 4.847691 3.488273 41 H 10.063585 8.803328 8.109352 2.452243 5.650109 42 H 3.933799 3.307392 2.066857 4.953461 12.118665 43 H 4.164568 2.759049 2.081916 5.081888 12.380257 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076221 4.979690 3.887593 2.585472 1.484731 17 C 5.821778 5.670303 4.979410 3.817137 2.455872 18 C 6.408751 5.814774 5.290580 4.356580 2.815369 19 C 5.859020 4.888763 4.474476 3.853886 2.415326 20 C 4.914848 3.840529 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877580 2.618116 2.679220 23 C 8.477438 8.375563 6.079782 4.789530 4.879130 24 C 8.788083 8.360056 6.030477 4.832637 4.735307 25 C 10.189780 9.630368 7.301630 6.181748 5.971716 26 C 11.270706 10.854135 8.486949 7.333828 7.196110 27 C 12.563199 12.043626 9.684164 8.578903 8.368570 28 C 12.883301 12.150637 9.856687 8.840557 8.511051 29 C 11.955981 11.076359 8.861169 7.916276 7.509565 30 C 10.591938 9.774058 7.538197 6.549396 6.180065 31 C 14.280484 13.486121 11.212418 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125476 5.394191 4.158916 2.761571 2.221947 35 H 7.478792 6.867079 6.314588 5.340783 3.790670 36 H 5.978195 4.901949 2.766897 2.184738 2.208359 37 H 9.245795 9.298411 7.026018 5.732888 5.854517 38 H 11.194128 10.971643 8.595427 7.395935 7.374902 39 H 13.413022 12.984806 10.603260 9.476900 9.310759 40 H 12.388986 11.354090 9.238431 8.391375 7.904020 41 H 9.917183 8.957971 6.815752 5.913313 5.463669 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746843 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325428 0.000000 21 C 2.639317 3.726908 4.044420 3.617812 2.644275 22 C 3.112692 4.147796 4.653740 4.580150 3.876545 23 C 4.748574 5.594341 6.318632 6.614348 6.137578 24 C 4.857404 5.589501 6.005410 6.178192 5.772333 25 C 6.111388 6.669573 6.894743 7.089842 6.830702 26 C 7.191423 7.735167 8.071174 8.376305 8.139237 27 C 8.394245 8.835108 9.036558 9.340659 9.194127 28 C 8.669477 9.013228 8.989136 9.201020 9.136562 29 C 7.803430 8.123583 7.954744 8.051647 7.997286 30 C 6.494252 6.913934 6.842911 6.915593 6.763740 31 C 10.031292 10.303646 10.195419 10.410623 10.413553 32 H 5.633473 6.315348 7.031768 6.629467 5.783299 33 H 5.403195 5.986972 5.871365 4.772625 3.784168 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381048 4.359316 3.685003 2.719267 37 H 5.572775 6.361972 7.174442 7.576147 7.144612 38 H 7.249865 7.866596 8.386305 8.757512 8.459932 39 H 9.260285 9.701522 9.974438 10.337079 10.192578 40 H 8.291713 8.525103 8.175230 8.187787 8.207030 41 H 5.933059 6.330801 6.112173 6.047932 5.893000 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675077 5.868468 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539771 1.473478 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972041 4.412395 3.776636 2.419537 28 C 7.439536 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123657 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972856 6.422465 8.755415 8.574307 9.748045 34 H 2.967908 3.093881 4.316611 4.725411 6.069396 35 H 4.847749 5.261366 6.678981 6.277541 6.981082 36 H 1.084945 2.121906 4.472016 3.897273 4.922691 37 H 4.929574 3.481082 1.079529 2.204690 2.939709 38 H 6.298182 4.848482 2.734769 2.736046 2.158443 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716290 4.027635 2.666406 2.140639 42 H 2.762584 4.155027 6.491492 6.214084 7.352779 43 H 3.068625 4.089831 6.072444 6.104766 7.369958 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406879 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754027 11.378983 33 H 11.032162 12.151014 12.135512 10.985527 9.738926 34 H 7.006793 8.281893 8.728306 8.002572 6.674898 35 H 8.103059 8.952306 8.825975 7.813047 6.828234 36 H 6.245273 7.302661 7.284168 6.190128 4.904388 37 H 2.917197 4.251045 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863764 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397989 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619292 9.726610 9.745251 8.648721 7.386774 43 H 8.472798 9.678450 9.920898 9.001654 7.693890 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120984 5.544574 5.973969 0.000000 35 H 9.946603 8.074521 6.865432 4.182758 0.000000 36 H 8.597818 6.907476 4.867267 3.977633 5.089819 37 H 6.628317 9.709336 9.734232 5.014658 7.476130 38 H 4.581658 11.753385 11.250416 6.905006 8.480604 39 H 2.669951 14.037093 13.132802 9.068121 9.872103 40 H 2.671898 13.234482 11.162933 8.610822 7.970014 41 H 4.599203 10.754565 8.849248 6.261865 6.139593 42 H 11.046820 5.195448 2.578883 4.772502 6.199102 43 H 11.274927 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603552 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505124 6.325665 4.947777 4.291079 0.000000 41 H 4.092461 4.772725 4.285331 4.948527 2.481960 42 H 2.511374 7.501067 8.858670 10.697761 8.904778 43 H 3.212686 6.957709 8.517146 10.552164 9.430079 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055458 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239567 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487848104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8153297186 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= -0.000001 0.000001 -0.000001 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(RCAM-B3LYP) = -1754.13301134 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 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 0.000000189 -0.000000092 0.000000170 2 9 -0.000000110 -0.000000409 0.000000138 3 9 -0.000000317 -0.000000034 -0.000000177 4 8 0.000000092 0.000000004 0.000000028 5 1 0.000000039 -0.000000040 0.000000032 6 7 -0.000000245 0.000000044 -0.000000184 7 7 -0.000000032 0.000000067 -0.000000086 8 7 -0.000000166 -0.000000064 -0.000000050 9 7 0.000000021 0.000000053 0.000000164 10 7 0.000000254 0.000000238 -0.000000080 11 6 -0.000000181 -0.000000177 0.000000114 12 6 -0.000000233 0.000000016 -0.000000181 13 6 -0.000000032 0.000000098 -0.000000165 14 6 0.000000009 0.000000010 0.000000009 15 6 -0.000000151 -0.000000097 -0.000000036 16 6 -0.000000063 -0.000000183 0.000000053 17 6 -0.000000298 -0.000000330 0.000000013 18 6 -0.000000254 -0.000000262 -0.000000019 19 6 -0.000000352 -0.000000186 -0.000000122 20 6 -0.000000234 -0.000000009 -0.000000120 21 6 0.000000040 0.000000020 -0.000000069 22 6 0.000000018 0.000000048 0.000000030 23 6 0.000000231 0.000000094 0.000000199 24 6 0.000000191 -0.000000015 0.000000003 25 6 0.000000166 -0.000000014 0.000000064 26 6 0.000000306 0.000000085 0.000000082 27 6 0.000000289 -0.000000056 0.000000037 28 6 0.000000211 0.000000162 0.000000031 29 6 0.000000182 0.000000264 -0.000000129 30 6 0.000000108 0.000000094 -0.000000067 31 6 0.000000146 0.000000202 0.000000340 32 1 -0.000000110 -0.000000120 -0.000000027 33 1 -0.000000280 0.000000132 -0.000000212 34 1 -0.000000028 -0.000000254 0.000000113 35 1 -0.000000343 -0.000000326 -0.000000015 36 1 -0.000000062 0.000000127 -0.000000112 37 1 0.000000374 0.000000032 0.000000192 38 1 0.000000376 0.000000108 0.000000219 39 1 0.000000376 0.000000102 0.000000193 40 1 0.000000033 0.000000201 -0.000000058 41 1 0.000000008 0.000000111 -0.000000043 42 1 -0.000000147 0.000000151 -0.000000161 43 1 -0.000000023 0.000000207 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000409 RMS 0.000000167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000039 Search for a local minimum. Step number 9 out of a maximum of 200 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 8 9 DE= -4.05D-11 DEPred=-2.28D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00614 0.01022 0.01064 0.01175 0.01269 Eigenvalues --- 0.01566 0.01614 0.01686 0.01790 0.01850 Eigenvalues --- 0.01909 0.01953 0.01986 0.02066 0.02123 Eigenvalues --- 0.02134 0.02165 0.02176 0.02182 0.02186 Eigenvalues --- 0.02212 0.02229 0.02238 0.02243 0.02300 Eigenvalues --- 0.02423 0.02498 0.02530 0.02559 0.02564 Eigenvalues --- 0.02632 0.02722 0.02797 0.03037 0.04227 Eigenvalues --- 0.04780 0.05343 0.05656 0.06626 0.08513 Eigenvalues --- 0.08961 0.09445 0.10703 0.11600 0.12951 Eigenvalues --- 0.13982 0.15536 0.15701 0.15992 0.15999 Eigenvalues --- 0.16000 0.16005 0.16018 0.16045 0.16146 Eigenvalues --- 0.16294 0.17531 0.20207 0.20928 0.21205 Eigenvalues --- 0.22090 0.22806 0.22913 0.23057 0.23266 Eigenvalues --- 0.23687 0.23981 0.24012 0.24561 0.24643 Eigenvalues --- 0.24800 0.24902 0.24994 0.25230 0.25879 Eigenvalues --- 0.26337 0.27786 0.30270 0.30836 0.31284 Eigenvalues --- 0.32836 0.33218 0.33487 0.34546 0.34995 Eigenvalues --- 0.35106 0.35245 0.35347 0.35423 0.35468 Eigenvalues --- 0.35549 0.35589 0.35773 0.35916 0.35950 Eigenvalues --- 0.35953 0.36424 0.37466 0.37851 0.39915 Eigenvalues --- 0.41297 0.42559 0.44842 0.45611 0.46061 Eigenvalues --- 0.47273 0.47910 0.48441 0.48673 0.49580 Eigenvalues --- 0.49814 0.51610 0.52903 0.53781 0.54277 Eigenvalues --- 0.55492 0.56892 0.58832 0.60026 0.61274 Eigenvalues --- 0.63827 0.70077 1.30483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.83417861D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13927625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00000 0.00000 0.00000 3.29709 R2 3.24463 0.00000 0.00000 -0.00000 -0.00000 3.24463 R3 2.53332 -0.00000 0.00000 -0.00000 -0.00000 2.53332 R4 2.56305 -0.00000 0.00000 -0.00000 -0.00000 2.56305 R5 1.85333 0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R8 2.49012 0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 -0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 -0.00000 0.00000 -0.00000 -0.00000 2.49415 R11 2.53728 0.00000 0.00000 0.00000 0.00000 2.53728 R12 2.74298 -0.00000 0.00000 -0.00000 -0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 -0.00000 0.00000 -0.00000 -0.00000 2.60187 R15 2.18600 -0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 0.00000 0.00000 0.00000 0.00000 2.86272 R19 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 0.00000 0.00000 2.93415 R22 2.78145 0.00000 0.00000 -0.00000 -0.00000 2.78145 R23 2.80573 0.00000 0.00000 0.00000 0.00000 2.80573 R24 2.78704 0.00000 0.00000 0.00000 0.00000 2.78704 R25 2.97340 0.00000 0.00000 0.00000 0.00000 2.97340 R26 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R27 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R28 2.74654 0.00000 0.00000 0.00000 0.00000 2.74654 R29 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53340 R30 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R31 2.50470 0.00000 0.00000 -0.00000 -0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R34 2.57970 -0.00000 0.00000 -0.00000 -0.00000 2.57970 R35 2.04001 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2.28537 -0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 0.00000 0.00000 -0.00000 -0.00000 1.95508 A9 2.00147 0.00000 0.00000 -0.00000 -0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21275 0.00000 0.00000 0.00000 0.00000 2.21275 A14 2.14254 0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 -0.00000 0.00000 -0.00000 -0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A18 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A19 1.87657 0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 -0.00000 0.00000 0.00000 0.00000 1.91403 A21 1.96718 -0.00000 0.00000 -0.00000 -0.00000 1.96718 A22 2.01718 -0.00000 0.00000 0.00000 0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 0.00000 0.00000 -0.00000 -0.00000 2.12049 A25 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 0.00000 0.00000 -0.00000 -0.00000 2.03626 A27 2.15065 -0.00000 0.00000 -0.00000 -0.00000 2.15065 A28 1.94203 -0.00000 0.00000 -0.00000 -0.00000 1.94203 A29 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A30 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A31 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A32 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A33 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A34 2.11250 -0.00000 0.00000 0.00000 0.00000 2.11250 A35 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A36 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A37 2.01248 0.00000 0.00000 -0.00000 -0.00000 2.01248 A38 2.06772 -0.00000 0.00000 0.00000 0.00000 2.06772 A39 2.18097 -0.00000 0.00000 0.00000 0.00000 2.18097 A40 2.16616 0.00000 0.00000 0.00000 0.00000 2.16616 A41 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 A42 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A43 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A44 2.18691 0.00000 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0.00000 -0.00000 -0.00000 -0.19799 D60 -2.55283 -0.00000 0.00000 -0.00000 -0.00000 -2.55283 D61 2.31602 -0.00000 0.00000 -0.00000 -0.00000 2.31602 D62 -0.03883 -0.00000 0.00000 0.00000 0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D64 -0.19860 0.00000 0.00000 -0.00000 -0.00000 -0.19860 D65 -0.01736 0.00000 0.00000 -0.00000 -0.00000 -0.01736 D66 2.92714 0.00000 0.00000 0.00000 0.00000 2.92714 D67 -2.82682 0.00000 0.00000 0.00000 0.00000 -2.82682 D68 0.52740 0.00000 0.00000 0.00000 0.00000 0.52740 D69 0.50755 0.00000 0.00000 0.00000 0.00000 0.50755 D70 -2.42142 -0.00000 0.00000 -0.00000 -0.00000 -2.42142 D71 -0.28322 -0.00000 0.00000 -0.00000 -0.00000 -0.28322 D72 2.63005 -0.00000 0.00000 -0.00000 -0.00000 2.63005 D73 2.73020 -0.00000 0.00000 0.00000 0.00000 2.73020 D74 -0.24281 0.00000 0.00000 0.00000 0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 -0.00000 -0.00000 -0.13411 D76 2.99808 0.00000 0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 -0.00000 0.00000 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-0.00465 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D98 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 -0.00000 -0.00000 3.13033 D100 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D103 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D104 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D105 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D106 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D107 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.921910D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656323 5.300165 7.273759 2 9 0 -1.099477 7.914339 3.785417 3 9 0 3.869148 9.689593 3.897103 4 8 0 3.163501 5.665814 4.890980 5 1 0 3.405517 5.412048 3.975073 6 7 0 5.253985 7.414954 0.969931 7 7 0 4.531402 5.973128 2.538753 8 7 0 5.004474 7.103408 3.118489 9 7 0 2.029249 7.536620 8.473449 10 7 0 -0.436488 9.373226 15.434853 11 6 0 4.702004 6.212757 1.252103 12 6 0 5.421591 7.949207 2.162768 13 6 0 4.950759 7.250541 4.561535 14 6 0 3.547786 6.979952 5.064852 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072702 7.522444 4.550725 17 6 0 0.117283 8.364161 4.123495 18 6 0 0.322768 9.796408 4.260727 19 6 0 1.601274 10.198052 4.223804 20 6 0 2.639302 9.389597 4.383984 21 6 0 3.049291 7.611235 6.297496 22 6 0 2.282321 6.926655 7.356203 23 6 0 1.009572 5.508444 8.850580 24 6 0 1.306860 6.747569 9.340204 25 6 0 0.929817 7.292842 10.656126 26 6 0 0.311099 6.500614 11.628322 27 6 0 -0.042950 7.031023 12.855975 28 6 0 0.221334 8.374531 13.136117 29 6 0 0.843176 9.173781 12.173974 30 6 0 1.192699 8.634512 10.947928 31 6 0 -0.142718 8.927941 14.408420 32 1 0 4.417960 5.493863 0.497317 33 1 0 5.817509 8.929213 2.382243 34 1 0 0.867486 6.465236 4.643744 35 1 0 -0.515200 10.412338 4.580258 36 1 0 3.652432 8.412820 6.710761 37 1 0 0.450592 4.716012 9.324896 38 1 0 0.108152 5.453861 11.431942 39 1 0 -0.521335 6.410136 13.604712 40 1 0 1.048494 10.215460 12.392893 41 1 0 1.675489 9.245906 10.195857 42 1 0 5.290133 8.250752 4.813746 43 1 0 5.612941 6.511022 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157215 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843048 4.944807 4.204346 0.000000 5 H 3.735442 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967268 3.957283 4.775379 4.057012 7 N 5.580255 6.085169 4.011958 2.738352 1.909305 8 N 5.632767 6.193595 2.929771 2.932164 2.480141 9 N 2.565163 5.648827 5.381772 4.197681 5.161716 10 N 9.358052 11.759135 12.319020 11.742149 12.719217 11 C 6.809503 6.555169 4.447253 3.988428 3.120349 12 C 6.878728 6.720010 2.906363 4.213787 3.712975 13 C 4.691848 6.135825 2.749606 2.411262 2.472199 14 C 3.358361 4.909897 2.968007 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957114 16 C 3.562871 2.336159 3.597758 2.816787 3.197995 17 C 4.656273 1.340575 3.985538 4.141202 4.421480 18 C 5.574310 2.406425 3.566573 5.052602 5.367267 19 C 5.770143 3.563929 2.347022 4.840130 5.120839 20 C 5.102989 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859495 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991018 7.084922 4.510278 5.433269 24 C 2.547017 6.165020 6.696878 4.940941 5.913764 25 C 3.992365 7.191032 7.750386 6.393237 7.369053 26 C 4.713059 8.093176 9.088512 7.363753 8.326620 27 C 6.086422 9.174503 10.130838 8.694036 9.663509 28 C 6.773342 9.454730 10.019746 9.163830 10.141008 29 C 6.299064 8.702183 8.827749 8.410216 9.377537 30 C 4.983205 7.554753 7.615163 7.027364 7.993844 31 C 8.203700 10.714055 11.276656 10.590289 11.567463 32 H 7.320132 6.863849 5.428065 4.572473 3.623055 33 H 7.376475 7.130468 2.582458 4.897683 4.552501 34 H 2.982723 2.589511 4.468101 2.443744 2.828061 35 H 6.172906 2.685731 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068118 37 H 2.449936 6.581629 8.116894 5.284090 6.151150 38 H 4.439700 8.122910 9.426575 7.222483 8.153481 39 H 6.786398 9.950650 11.147594 9.490055 10.447310 40 H 7.122859 9.165020 8.967222 9.025034 9.974368 41 H 4.909979 7.111066 6.684557 6.570613 7.509302 42 H 5.287930 6.480568 2.220292 3.348199 3.509044 43 H 4.712051 6.967669 3.795199 2.594342 2.677863 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666852 14.232006 13.654631 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577145 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363939 15 C 4.902773 3.793322 3.287553 3.608778 10.976970 16 C 5.506066 4.290807 4.205439 4.037691 11.143037 17 C 6.101775 5.264304 5.146277 4.823126 11.369771 18 C 6.388862 5.940982 5.520447 5.075998 11.207883 19 C 5.628109 5.410641 4.730783 5.032481 11.424553 20 C 4.731970 4.319396 3.524511 4.530940 11.470940 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060714 5.401427 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166591 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608285 8.978019 8.570571 2.456065 5.388043 26 C 11.784287 10.035411 9.736959 3.738792 4.827055 27 C 13.018562 11.335295 10.968152 4.874029 3.505909 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802068 10.178637 4.216746 3.508654 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094553 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480340 34 H 5.800020 4.254109 4.455147 4.142970 11.251879 35 H 7.436549 7.024424 6.599438 5.468173 10.904502 36 H 6.042999 4.912264 4.055490 2.551376 9.682532 37 H 10.008112 8.017799 8.059590 3.342596 7.733571 38 H 11.822823 9.946034 9.788180 4.096483 5.628619 39 H 13.928448 12.172781 11.873334 5.839889 3.483750 40 H 12.490518 11.279722 10.552214 4.847691 3.488273 41 H 10.063584 8.803327 8.109351 2.452242 5.650109 42 H 3.933799 3.307391 2.066857 4.953462 12.118665 43 H 4.164568 2.759049 2.081916 5.081889 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088630 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076220 4.979689 3.887593 2.585472 1.484731 17 C 5.821777 5.670302 4.979410 3.817137 2.455872 18 C 6.408750 5.814773 5.290580 4.356580 2.815369 19 C 5.859019 4.888762 4.474476 3.853886 2.415326 20 C 4.914847 3.840528 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599855 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079784 4.789531 4.879130 24 C 8.788083 8.360056 6.030478 4.832638 4.735307 25 C 10.189780 9.630368 7.301631 6.181748 5.971716 26 C 11.270706 10.854135 8.486950 7.333829 7.196109 27 C 12.563199 12.043627 9.684165 8.578903 8.368570 28 C 12.883301 12.150636 9.856687 8.840557 8.511051 29 C 11.955980 11.076358 8.861169 7.916275 7.509564 30 C 10.591937 9.774058 7.538197 6.549396 6.180065 31 C 14.280484 13.486121 11.212419 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125475 5.394190 4.158916 2.761571 2.221947 35 H 7.478790 6.867078 6.314588 5.340783 3.790670 36 H 5.978195 4.901949 2.766897 2.184738 2.208359 37 H 9.245795 9.298412 7.026020 5.732888 5.854516 38 H 11.194128 10.971644 8.595429 7.395936 7.374902 39 H 13.413022 12.984806 10.603261 9.476900 9.310758 40 H 12.388985 11.354089 9.238431 8.391374 7.904020 41 H 9.917183 8.957970 6.815751 5.913312 5.463669 42 H 4.145433 2.671310 1.085914 2.171120 2.883532 43 H 3.887263 3.203900 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748572 5.594339 6.318631 6.614347 6.137577 24 C 4.857404 5.589501 6.005410 6.178192 5.772333 25 C 6.111388 6.669574 6.894744 7.089843 6.830702 26 C 7.191422 7.735166 8.071174 8.376305 8.139237 27 C 8.394245 8.835108 9.036559 9.340659 9.194127 28 C 8.669477 9.013229 8.989137 9.201021 9.136562 29 C 7.803430 8.123584 7.954745 8.051648 7.997286 30 C 6.494252 6.913935 6.842912 6.915594 6.763740 31 C 10.031292 10.303647 10.195420 10.410624 10.413553 32 H 5.633472 6.315346 7.031767 6.629466 5.783299 33 H 5.403194 5.986971 5.871364 4.772624 3.784167 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685004 2.719268 37 H 5.572773 6.361970 7.174439 7.576145 7.144611 38 H 7.249865 7.866596 8.386304 8.757512 8.459932 39 H 9.260284 9.701522 9.974438 10.337079 10.192578 40 H 8.291714 8.525105 8.175232 8.187789 8.207031 41 H 5.933059 6.330803 6.112175 6.047934 5.893000 42 H 4.287930 5.219932 5.231597 4.212801 2.916945 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776636 2.419536 28 C 7.439536 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972856 6.422466 8.755416 8.574307 9.748045 34 H 2.967909 3.093881 4.316609 4.725410 6.069396 35 H 4.847750 5.261366 6.678979 6.277541 6.981082 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481082 1.079529 2.204689 2.939709 38 H 6.298182 4.848483 2.734770 2.736046 2.158443 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444851 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491494 6.214085 7.352779 43 H 3.068625 4.089832 6.072446 6.104767 7.369959 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754026 11.378983 33 H 11.032162 12.151014 12.135512 10.985526 9.738926 34 H 7.006793 8.281893 8.728306 8.002573 6.674898 35 H 8.103059 8.952307 8.825977 7.813049 6.828236 36 H 6.245274 7.302661 7.284168 6.190127 4.904388 37 H 2.917196 4.251045 5.287980 5.305005 4.305764 38 H 1.084179 2.130292 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619293 9.726611 9.745251 8.648721 7.386774 43 H 8.472799 9.678450 9.920898 9.001654 7.693890 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422117 4.160927 0.000000 34 H 10.120985 5.544573 5.973968 0.000000 35 H 9.946605 8.074520 6.865430 4.182758 0.000000 36 H 8.597818 6.907476 4.867267 3.977633 5.089820 37 H 6.628317 9.709336 9.734233 5.014656 7.476128 38 H 4.581658 11.753385 11.250417 6.905006 8.480604 39 H 2.669951 14.037094 13.132802 9.068121 9.872104 40 H 2.671898 13.234482 11.162932 8.610822 7.970017 41 H 4.599203 10.754564 8.849248 6.261865 6.139596 42 H 11.046820 5.195448 2.578883 4.772502 6.199102 43 H 11.274928 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603553 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505124 6.325664 4.947777 4.291079 0.000000 41 H 4.092460 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858671 10.697762 8.904777 43 H 3.212685 6.957712 8.517148 10.552165 9.430078 41 42 43 41 H 0.000000 42 H 6.559200 0.000000 43 H 7.055458 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239568 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487984852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8153433907 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= 0.000001 -0.000001 0.000001 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(RCAM-B3LYP) = -1754.13301134 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0073 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 0.000000101 -0.000000025 0.000000193 2 9 -0.000000165 -0.000000387 0.000000177 3 9 -0.000000304 0.000000005 -0.000000218 4 8 0.000000025 -0.000000027 0.000000043 5 1 0.000000077 -0.000000080 0.000000043 6 7 -0.000000197 -0.000000106 -0.000000185 7 7 -0.000000028 0.000000015 0.000000015 8 7 -0.000000206 0.000000019 -0.000000130 9 7 -0.000000007 0.000000213 0.000000107 10 7 0.000000266 0.000000209 0.000000109 11 6 -0.000000176 0.000000028 -0.000000051 12 6 -0.000000215 -0.000000045 -0.000000055 13 6 -0.000000104 0.000000081 -0.000000093 14 6 0.000000026 0.000000070 -0.000000089 15 6 -0.000000059 -0.000000038 -0.000000102 16 6 -0.000000151 -0.000000214 0.000000012 17 6 -0.000000191 -0.000000272 0.000000017 18 6 -0.000000364 -0.000000343 -0.000000025 19 6 -0.000000274 -0.000000090 -0.000000067 20 6 -0.000000271 -0.000000203 -0.000000060 21 6 -0.000000009 0.000000108 -0.000000077 22 6 0.000000105 -0.000000108 -0.000000111 23 6 0.000000479 0.000000023 0.000000214 24 6 -0.000000003 -0.000000087 0.000000069 25 6 0.000000194 -0.000000007 0.000000125 26 6 0.000000325 0.000000150 0.000000201 27 6 0.000000380 0.000000081 0.000000042 28 6 0.000000174 0.000000090 0.000000079 29 6 0.000000019 0.000000192 0.000000034 30 6 0.000000096 0.000000118 -0.000000070 31 6 0.000000175 0.000000165 -0.000000084 32 1 -0.000000125 -0.000000138 -0.000000005 33 1 -0.000000278 0.000000116 -0.000000229 34 1 -0.000000010 -0.000000225 0.000000115 35 1 -0.000000315 -0.000000339 -0.000000004 36 1 -0.000000066 0.000000147 -0.000000077 37 1 0.000000412 -0.000000007 0.000000206 38 1 0.000000398 0.000000080 0.000000197 39 1 0.000000415 0.000000122 0.000000170 40 1 0.000000008 0.000000210 -0.000000093 41 1 -0.000000006 0.000000149 -0.000000072 42 1 -0.000000137 0.000000147 -0.000000162 43 1 -0.000000012 0.000000204 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000479 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000072 Search for a local minimum. Step number 10 out of a maximum of 200 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 Trust test= 0.00D+00 RLast= 5.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00738 0.00997 0.01035 0.01200 0.01463 Eigenvalues --- 0.01592 0.01647 0.01702 0.01858 0.01903 Eigenvalues --- 0.01918 0.01950 0.01983 0.02089 0.02135 Eigenvalues --- 0.02144 0.02164 0.02177 0.02182 0.02197 Eigenvalues --- 0.02214 0.02237 0.02240 0.02292 0.02428 Eigenvalues --- 0.02495 0.02520 0.02547 0.02555 0.02646 Eigenvalues --- 0.02701 0.02719 0.02880 0.04004 0.04469 Eigenvalues --- 0.05339 0.05536 0.06600 0.07630 0.09108 Eigenvalues --- 0.09333 0.11202 0.11503 0.13324 0.14051 Eigenvalues --- 0.15508 0.15654 0.15915 0.15998 0.16000 Eigenvalues --- 0.16005 0.16008 0.16037 0.16072 0.16299 Eigenvalues --- 0.17356 0.18207 0.20317 0.21000 0.22058 Eigenvalues --- 0.22184 0.22842 0.22975 0.23246 0.23579 Eigenvalues --- 0.23896 0.24008 0.24251 0.24586 0.24668 Eigenvalues --- 0.24811 0.24982 0.25076 0.25378 0.27045 Eigenvalues --- 0.27512 0.29759 0.30629 0.30850 0.31769 Eigenvalues --- 0.32914 0.33239 0.33536 0.34483 0.35057 Eigenvalues --- 0.35178 0.35308 0.35412 0.35435 0.35530 Eigenvalues --- 0.35547 0.35705 0.35849 0.35928 0.35951 Eigenvalues --- 0.36034 0.36868 0.37723 0.38265 0.39981 Eigenvalues --- 0.41365 0.44881 0.44984 0.45955 0.46508 Eigenvalues --- 0.47548 0.48061 0.48453 0.48816 0.49746 Eigenvalues --- 0.51357 0.51975 0.52963 0.54133 0.54927 Eigenvalues --- 0.56496 0.57190 0.58942 0.60156 0.61544 Eigenvalues --- 0.70469 0.70685 1.30618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.46072317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37646865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00000 0.00000 0.00000 3.29709 R2 3.24463 -0.00000 0.00000 -0.00000 -0.00000 3.24463 R3 2.53332 -0.00000 0.00000 -0.00000 -0.00000 2.53332 R4 2.56305 0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 0.00000 0.00000 0.00000 0.00000 1.85333 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R8 2.49012 0.00000 0.00000 -0.00000 -0.00000 2.49012 R9 2.56155 -0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 0.00000 0.00000 -0.00000 -0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 -0.00000 0.00000 -0.00000 -0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 0.00000 0.00000 -0.00000 -0.00000 2.18600 R16 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 -0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 0.00000 0.00000 0.00000 0.00000 2.93415 R22 2.78145 0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 0.00000 0.00000 0.00000 0.00000 2.80573 R24 2.78704 -0.00000 0.00000 0.00000 0.00000 2.78704 R25 2.97340 -0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 -0.00000 0.00000 0.00000 0.00000 2.74654 R29 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 -0.00000 0.00000 0.00000 0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R34 2.57970 -0.00000 0.00000 -0.00000 -0.00000 2.57970 R35 2.04001 -0.00000 0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 -0.00000 0.00000 -0.00000 -0.00000 2.64265 R38 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 R41 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R42 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R43 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R44 2.71066 -0.00000 0.00000 0.00000 0.00000 2.71066 R45 2.61586 0.00000 0.00000 0.00000 0.00000 2.61587 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 0.00000 0.00000 -0.00000 -0.00000 1.54946 A2 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A4 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A5 1.90631 0.00000 0.00000 -0.00000 -0.00000 1.90631 A6 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A7 2.28537 -0.00000 0.00000 -0.00000 -0.00000 2.28537 A8 1.95508 -0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A12 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 -0.00000 -0.00000 2.14254 A15 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 A16 1.88883 -0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A19 1.87657 -0.00000 0.00000 -0.00000 -0.00000 1.87657 A20 1.91403 0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 -0.00000 0.00000 -0.00000 -0.00000 1.96718 A22 2.01718 0.00000 0.00000 -0.00000 -0.00000 2.01718 A23 2.00378 0.00000 0.00000 0.00000 0.00000 2.00378 A24 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A25 2.11215 0.00000 0.00000 -0.00000 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2.09885 A63 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A66 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A67 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A68 2.09517 -0.00000 0.00000 0.00000 0.00000 2.09517 A69 2.09807 0.00000 0.00000 -0.00000 -0.00000 2.09807 A70 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A71 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A72 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A73 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A74 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 A75 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A76 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14067 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.01173 -0.00000 0.00000 -0.00000 -0.00000 0.01173 D2 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D3 -0.01232 0.00000 0.00000 0.00000 0.00000 -0.01232 D4 3.12766 0.00000 0.00000 0.00000 0.00000 3.12766 D5 -0.81165 -0.00000 0.00000 0.00000 0.00000 -0.81165 D6 1.73499 0.00000 0.00000 0.00000 0.00000 1.73499 D7 2.95854 0.00000 0.00000 0.00000 0.00000 2.95854 D8 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D9 3.13308 -0.00000 0.00000 -0.00000 -0.00000 3.13308 D10 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01149 D11 -3.11252 0.00000 0.00000 0.00000 0.00000 -3.11252 D12 0.00446 -0.00000 0.00000 -0.00000 -0.00000 0.00446 D13 3.10746 -0.00000 0.00000 -0.00000 -0.00000 3.10746 D14 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D15 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D16 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D17 3.11429 0.00000 0.00000 0.00000 0.00000 3.11429 D18 -3.10781 -0.00000 0.00000 -0.00000 -0.00000 -3.10781 D19 0.01704 0.00000 0.00000 -0.00000 -0.00000 0.01704 D20 -0.90606 0.00000 0.00000 0.00000 0.00000 -0.90606 D21 -3.05262 0.00000 0.00000 0.00000 0.00000 -3.05262 D22 1.15001 0.00000 0.00000 0.00000 0.00000 1.15001 D23 2.18728 0.00000 0.00000 0.00000 0.00000 2.18728 D24 0.04073 0.00000 0.00000 0.00000 0.00000 0.04073 D25 -2.03982 0.00000 0.00000 0.00000 0.00000 -2.03982 D26 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D27 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D28 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D29 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D30 1.16043 0.00000 0.00000 0.00000 0.00000 1.16043 D31 -1.34651 -0.00000 0.00000 0.00000 0.00000 -1.34651 D32 -2.65348 -0.00000 0.00000 0.00000 0.00000 -2.65348 D33 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D34 0.75960 0.00000 0.00000 0.00000 0.00000 0.75961 D35 -0.54736 0.00000 0.00000 0.00000 0.00000 -0.54736 D36 -0.91138 0.00000 0.00000 0.00000 0.00000 -0.91138 D37 2.86488 -0.00000 0.00000 0.00000 0.00000 2.86488 D38 1.55791 0.00000 0.00000 0.00000 0.00000 1.55791 D39 -0.04865 -0.00000 0.00000 0.00000 0.00000 -0.04865 D40 -2.57086 -0.00000 0.00000 0.00000 0.00000 -2.57086 D41 2.44149 -0.00000 0.00000 0.00000 0.00000 2.44149 D42 -0.08073 -0.00000 0.00000 0.00000 0.00000 -0.08073 D43 0.07924 0.00000 0.00000 0.00000 0.00000 0.07924 D44 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 D45 -2.37705 0.00000 0.00000 0.00000 0.00000 -2.37705 D46 0.20122 0.00000 0.00000 0.00000 0.00000 0.20122 D47 -2.88827 -0.00000 0.00000 -0.00000 -0.00000 -2.88827 D48 0.26899 -0.00000 0.00000 -0.00000 -0.00000 0.26899 D49 -0.29486 -0.00000 0.00000 -0.00000 -0.00000 -0.29486 D50 2.86239 0.00000 0.00000 0.00000 0.00000 2.86239 D51 2.27145 -0.00000 0.00000 -0.00000 -0.00000 2.27145 D52 -0.85448 -0.00000 0.00000 -0.00000 -0.00000 -0.85448 D53 0.09417 0.00000 0.00000 0.00000 0.00000 0.09417 D54 3.07402 0.00000 0.00000 0.00000 0.00000 3.07402 D55 -2.45702 0.00000 0.00000 0.00000 0.00000 -2.45702 D56 0.52283 0.00000 0.00000 0.00000 0.00000 0.52283 D57 1.26641 0.00000 0.00000 0.00000 0.00000 1.26641 D58 -2.03692 0.00000 0.00000 0.00000 0.00000 -2.03692 D59 -0.19799 0.00000 0.00000 0.00000 0.00000 -0.19799 D60 -2.55283 0.00000 0.00000 0.00000 0.00000 -2.55283 D61 2.31602 0.00000 0.00000 0.00000 0.00000 2.31602 D62 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D63 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D64 -0.19860 0.00000 0.00000 0.00000 0.00000 -0.19860 D65 -0.01736 0.00000 0.00000 0.00000 0.00000 -0.01736 D66 2.92714 -0.00000 0.00000 -0.00000 -0.00000 2.92714 D67 -2.82682 -0.00000 0.00000 -0.00000 -0.00000 -2.82682 D68 0.52740 -0.00000 0.00000 0.00000 0.00000 0.52740 D69 0.50755 0.00000 0.00000 0.00000 0.00000 0.50755 D70 -2.42142 0.00000 0.00000 0.00000 0.00000 -2.42142 D71 -0.28322 -0.00000 0.00000 -0.00000 -0.00000 -0.28322 D72 2.63005 -0.00000 0.00000 -0.00000 -0.00000 2.63005 D73 2.73020 0.00000 0.00000 -0.00000 -0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 0.00000 0.00000 -0.24281 D75 -0.13411 0.00000 0.00000 0.00000 0.00000 -0.13411 D76 2.99808 0.00000 0.00000 0.00000 0.00000 2.99808 D77 1.18953 0.00000 0.00000 0.00000 0.00000 1.18953 D78 -1.96146 0.00000 0.00000 0.00000 0.00000 -1.96146 D79 -2.73877 0.00000 0.00000 0.00000 0.00000 -2.73877 D80 0.39342 0.00000 0.00000 0.00000 0.00000 0.39342 D81 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D84 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D85 -3.03182 0.00000 0.00000 0.00000 0.00000 -3.03182 D86 0.11050 0.00000 0.00000 0.00000 0.00000 0.11050 D87 0.11739 0.00000 0.00000 0.00000 0.00000 0.11739 D88 -3.02348 0.00000 0.00000 0.00000 0.00000 -3.02348 D89 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D90 0.01490 0.00000 0.00000 0.00000 0.00000 0.01490 D91 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D94 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D99 3.13033 0.00000 0.00000 0.00000 0.00000 3.13033 D100 -0.00731 0.00000 0.00000 -0.00000 -0.00000 -0.00731 D101 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D102 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D103 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D104 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D106 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D107 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D110 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D111 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.413984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300165 7.273759 2 9 0 -1.099478 7.914341 3.785418 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405516 5.412047 3.975073 6 7 0 5.253985 7.414955 0.969931 7 7 0 4.531402 5.973128 2.538752 8 7 0 5.004474 7.103407 3.118489 9 7 0 2.029248 7.536620 8.473449 10 7 0 -0.436489 9.373226 15.434852 11 6 0 4.702003 6.212758 1.252103 12 6 0 5.421592 7.949206 2.162768 13 6 0 4.950759 7.250540 4.561535 14 6 0 3.547786 6.979951 5.064852 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072702 7.522445 4.550725 17 6 0 0.117283 8.364162 4.123495 18 6 0 0.322768 9.796409 4.260727 19 6 0 1.601275 10.198053 4.223804 20 6 0 2.639303 9.389597 4.383984 21 6 0 3.049291 7.611235 6.297496 22 6 0 2.282321 6.926655 7.356203 23 6 0 1.009574 5.508444 8.850581 24 6 0 1.306860 6.747569 9.340204 25 6 0 0.929817 7.292842 10.656127 26 6 0 0.311101 6.500613 11.628322 27 6 0 -0.042949 7.031023 12.855975 28 6 0 0.221333 8.374531 13.136117 29 6 0 0.843174 9.173782 12.173973 30 6 0 1.192697 8.634513 10.947927 31 6 0 -0.142719 8.927941 14.408420 32 1 0 4.417959 5.493864 0.497316 33 1 0 5.817511 8.929212 2.382244 34 1 0 0.867485 6.465237 4.643744 35 1 0 -0.515199 10.412340 4.580259 36 1 0 3.652432 8.412820 6.710761 37 1 0 0.450594 4.716011 9.324897 38 1 0 0.108155 5.453860 11.431943 39 1 0 -0.521332 6.410135 13.604713 40 1 0 1.048489 10.215461 12.392891 41 1 0 1.675486 9.245907 10.195856 42 1 0 5.290134 8.250751 4.813746 43 1 0 5.612940 6.511021 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843047 4.944807 4.204346 0.000000 5 H 3.735442 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967269 3.957282 4.775379 4.057013 7 N 5.580255 6.085169 4.011958 2.738352 1.909305 8 N 5.632767 6.193596 2.929771 2.932164 2.480141 9 N 2.565163 5.648826 5.381772 4.197681 5.161716 10 N 9.358052 11.759133 12.319021 11.742149 12.719217 11 C 6.809503 6.555170 4.447252 3.988429 3.120349 12 C 6.878728 6.720011 2.906362 4.213787 3.712975 13 C 4.691847 6.135825 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968008 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421480 18 C 5.574311 2.406425 3.566573 5.052603 5.367268 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991019 7.084922 4.510278 5.433269 24 C 2.547017 6.165020 6.696879 4.940941 5.913764 25 C 3.992365 7.191032 7.750386 6.393237 7.369054 26 C 4.713058 8.093177 9.088512 7.363753 8.326620 27 C 6.086422 9.174503 10.130839 8.694036 9.663509 28 C 6.773342 9.454728 10.019747 9.163830 10.141008 29 C 6.299064 8.702180 8.827750 8.410216 9.377537 30 C 4.983205 7.554750 7.615164 7.027364 7.993844 31 C 8.203700 10.714053 11.276657 10.590289 11.567463 32 H 7.320132 6.863850 5.428064 4.572474 3.623055 33 H 7.376475 7.130469 2.582458 4.897683 4.552501 34 H 2.982724 2.589511 4.468101 2.443745 2.828062 35 H 6.172907 2.685732 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068119 37 H 2.449936 6.581631 8.116895 5.284090 6.151150 38 H 4.439700 8.122911 9.426576 7.222483 8.153481 39 H 6.786398 9.950650 11.147595 9.490055 10.447310 40 H 7.122859 9.165016 8.967223 9.025034 9.974369 41 H 4.909979 7.111062 6.684557 6.570613 7.509302 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712050 6.967669 3.795199 2.594341 2.677862 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666853 14.232006 13.654631 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577145 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363939 15 C 4.902773 3.793322 3.287553 3.608778 10.976970 16 C 5.506067 4.290807 4.205440 4.037691 11.143037 17 C 6.101776 5.264304 5.146278 4.823125 11.369770 18 C 6.388863 5.940982 5.520447 5.075997 11.207882 19 C 5.628109 5.410640 4.730783 5.032481 11.424553 20 C 4.731969 4.319396 3.524511 4.530940 11.470940 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060715 5.401427 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608286 8.978019 8.570571 2.456065 5.388043 26 C 11.784287 10.035411 9.736959 3.738792 4.827055 27 C 13.018562 11.335295 10.968152 4.874029 3.505909 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802069 10.178637 4.216746 3.508653 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094554 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480340 34 H 5.800021 4.254109 4.455148 4.142970 11.251878 35 H 7.436549 7.024424 6.599438 5.468172 10.904501 36 H 6.042999 4.912264 4.055489 2.551377 9.682532 37 H 10.008113 8.017799 8.059590 3.342596 7.733571 38 H 11.822823 9.946034 9.788180 4.096483 5.628619 39 H 13.928448 12.172780 11.873334 5.839888 3.483750 40 H 12.490519 11.279722 10.552215 4.847691 3.488273 41 H 10.063584 8.803327 8.109352 2.452243 5.650109 42 H 3.933799 3.307391 2.066857 4.953462 12.118666 43 H 4.164568 2.759049 2.081916 5.081889 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076221 4.979690 3.887593 2.585472 1.484731 17 C 5.821777 5.670303 4.979410 3.817137 2.455872 18 C 6.408750 5.814774 5.290580 4.356580 2.815369 19 C 5.859019 4.888762 4.474476 3.853886 2.415326 20 C 4.914847 3.840528 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789530 4.879130 24 C 8.788083 8.360056 6.030478 4.832638 4.735307 25 C 10.189780 9.630368 7.301631 6.181748 5.971716 26 C 11.270706 10.854135 8.486949 7.333828 7.196110 27 C 12.563199 12.043626 9.684165 8.578903 8.368570 28 C 12.883301 12.150637 9.856687 8.840557 8.511051 29 C 11.955980 11.076358 8.861170 7.916276 7.509564 30 C 10.591937 9.774058 7.538198 6.549396 6.180065 31 C 14.280484 13.486121 11.212419 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125476 5.394191 4.158916 2.761571 2.221947 35 H 7.478790 6.867079 6.314588 5.340783 3.790670 36 H 5.978195 4.901948 2.766897 2.184738 2.208359 37 H 9.245795 9.298412 7.026019 5.732888 5.854516 38 H 11.194128 10.971644 8.595428 7.395936 7.374902 39 H 13.413022 12.984806 10.603261 9.476900 9.310759 40 H 12.388986 11.354090 9.238432 8.391375 7.904019 41 H 9.917183 8.957971 6.815752 5.913312 5.463668 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748573 5.594341 6.318632 6.614348 6.137578 24 C 4.857404 5.589501 6.005410 6.178192 5.772334 25 C 6.111388 6.669573 6.894744 7.089843 6.830703 26 C 7.191423 7.735167 8.071175 8.376305 8.139238 27 C 8.394245 8.835108 9.036559 9.340659 9.194128 28 C 8.669477 9.013228 8.989136 9.201021 9.136562 29 C 7.803429 8.123582 7.954743 8.051647 7.997286 30 C 6.494251 6.913934 6.842911 6.915593 6.763740 31 C 10.031292 10.303646 10.195419 10.410624 10.413553 32 H 5.633472 6.315346 7.031767 6.629466 5.783298 33 H 5.403195 5.986972 5.871365 4.772624 3.784168 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685003 2.719268 37 H 5.572774 6.361972 7.174441 7.576146 7.144612 38 H 7.249866 7.866597 8.386306 8.757513 8.459933 39 H 9.260285 9.701522 9.974439 10.337080 10.192578 40 H 8.291713 8.525102 8.175229 8.187787 8.207030 41 H 5.933057 6.330800 6.112172 6.047932 5.893000 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972856 6.422466 8.755416 8.574307 9.748045 34 H 2.967909 3.093881 4.316610 4.725410 6.069395 35 H 4.847749 5.261366 6.678980 6.277541 6.981082 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481082 1.079529 2.204689 2.939708 38 H 6.298182 4.848482 2.734770 2.736046 2.158442 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068625 4.089832 6.072445 6.104767 7.369959 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754027 11.378983 33 H 11.032162 12.151014 12.135512 10.985527 9.738926 34 H 7.006793 8.281892 8.728305 8.002572 6.674897 35 H 8.103059 8.952307 8.825975 7.813046 6.828234 36 H 6.245273 7.302661 7.284168 6.190128 4.904389 37 H 2.917196 4.251044 5.287979 5.305005 4.305764 38 H 1.084179 2.130291 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619292 9.726611 9.745251 8.648721 7.386775 43 H 8.472798 9.678450 9.920899 9.001655 7.693891 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120984 5.544574 5.973969 0.000000 35 H 9.946603 8.074520 6.865431 4.182758 0.000000 36 H 8.597818 6.907476 4.867266 3.977633 5.089820 37 H 6.628317 9.709337 9.734233 5.014657 7.476129 38 H 4.581658 11.753386 11.250416 6.905006 8.480605 39 H 2.669951 14.037094 13.132802 9.068121 9.872104 40 H 2.671898 13.234482 11.162933 8.610821 7.970013 41 H 4.599203 10.754564 8.849248 6.261864 6.139592 42 H 11.046820 5.195448 2.578883 4.772503 6.199102 43 H 11.274929 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603553 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505125 6.325664 4.947777 4.291079 0.000000 41 H 4.092461 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858670 10.697762 8.904779 43 H 3.212686 6.957710 8.517146 10.552164 9.430080 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055459 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239568 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487761055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 2864.8153210117 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.chk" B after Tr= -0.000001 0.000001 -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(RCAM-B3LYP) = -1754.13301134 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0073 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 0.000000197 0.000000020 0.000000061 2 9 -0.000000191 -0.000000446 0.000000104 3 9 -0.000000265 0.000000037 -0.000000160 4 8 0.000000075 -0.000000034 0.000000056 5 1 0.000000053 -0.000000041 0.000000055 6 7 -0.000000295 -0.000000103 -0.000000088 7 7 -0.000000008 -0.000000126 0.000000034 8 7 -0.000000122 0.000000125 -0.000000127 9 7 0.000000113 -0.000000018 -0.000000074 10 7 0.000000205 0.000000181 -0.000000006 11 6 -0.000000082 0.000000008 -0.000000136 12 6 -0.000000274 0.000000059 -0.000000171 13 6 -0.000000110 0.000000128 -0.000000083 14 6 -0.000000033 0.000000031 -0.000000038 15 6 -0.000000149 -0.000000081 -0.000000035 16 6 -0.000000114 -0.000000226 0.000000046 17 6 -0.000000104 -0.000000257 0.000000078 18 6 -0.000000341 -0.000000319 -0.000000041 19 6 -0.000000350 -0.000000132 -0.000000093 20 6 -0.000000279 -0.000000162 -0.000000091 21 6 -0.000000070 0.000000035 0.000000011 22 6 0.000000105 0.000000064 0.000000076 23 6 0.000000242 -0.000000037 0.000000130 24 6 0.000000209 0.000000193 0.000000104 25 6 0.000000198 0.000000152 0.000000036 26 6 0.000000240 0.000000090 0.000000080 27 6 0.000000218 0.000000033 0.000000100 28 6 0.000000242 0.000000177 -0.000000031 29 6 0.000000215 0.000000150 -0.000000076 30 6 0.000000159 0.000000071 -0.000000005 31 6 0.000000212 0.000000264 0.000000255 32 1 -0.000000101 -0.000000142 0.000000029 33 1 -0.000000330 0.000000063 -0.000000235 34 1 0.000000008 -0.000000189 0.000000111 35 1 -0.000000317 -0.000000350 -0.000000033 36 1 -0.000000085 0.000000107 -0.000000116 37 1 0.000000301 -0.000000081 0.000000240 38 1 0.000000324 0.000000025 0.000000175 39 1 0.000000333 0.000000099 0.000000209 40 1 0.000000063 0.000000186 -0.000000049 41 1 0.000000032 0.000000103 -0.000000033 42 1 -0.000000150 0.000000161 -0.000000177 43 1 0.000000024 0.000000182 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000446 RMS 0.000000162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 Search for a local minimum. Step number 11 out of a maximum of 200 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 11 DE= -2.23D-11 DEPred=-1.41D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 3.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00016 0.00993 0.01127 0.01153 0.01370 Eigenvalues --- 0.01496 0.01639 0.01818 0.01840 0.01868 Eigenvalues --- 0.01947 0.01970 0.02005 0.02068 0.02114 Eigenvalues --- 0.02161 0.02168 0.02183 0.02188 0.02201 Eigenvalues --- 0.02231 0.02237 0.02275 0.02278 0.02465 Eigenvalues --- 0.02500 0.02512 0.02554 0.02571 0.02629 Eigenvalues --- 0.02718 0.02762 0.03896 0.03990 0.04373 Eigenvalues --- 0.05188 0.05723 0.06560 0.08733 0.09093 Eigenvalues --- 0.10273 0.11248 0.11511 0.13473 0.14997 Eigenvalues --- 0.15583 0.15694 0.15841 0.15987 0.15999 Eigenvalues --- 0.16001 0.16014 0.16016 0.16293 0.16937 Eigenvalues --- 0.17385 0.19968 0.20504 0.21222 0.21909 Eigenvalues --- 0.22309 0.22829 0.22961 0.23130 0.23369 Eigenvalues --- 0.23832 0.24019 0.24093 0.24516 0.24753 Eigenvalues --- 0.24791 0.24961 0.25002 0.25936 0.27936 Eigenvalues --- 0.29932 0.30492 0.31358 0.31804 0.32549 Eigenvalues --- 0.33261 0.33677 0.34689 0.34831 0.35060 Eigenvalues --- 0.35167 0.35326 0.35384 0.35421 0.35488 Eigenvalues --- 0.35651 0.35714 0.35926 0.35954 0.36075 Eigenvalues --- 0.36262 0.36649 0.38639 0.40091 0.41688 Eigenvalues --- 0.43445 0.45460 0.45519 0.46276 0.47157 Eigenvalues --- 0.48036 0.48494 0.48830 0.49789 0.50208 Eigenvalues --- 0.51525 0.52602 0.53413 0.53882 0.55710 Eigenvalues --- 0.56593 0.58629 0.59266 0.60165 0.63291 Eigenvalues --- 0.83746 1.26156 1.95491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.16956785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81176 0.18824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 -0.00000 -0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 0.00000 0.00000 0.00000 0.00000 3.24463 R3 2.53332 0.00000 0.00000 0.00000 0.00000 2.53332 R4 2.56305 0.00000 -0.00000 0.00000 0.00000 2.56305 R5 1.85333 -0.00000 -0.00000 0.00000 0.00000 1.85333 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 0.00000 0.00000 0.00000 0.00000 2.56155 R10 2.49415 0.00000 0.00000 0.00000 0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 0.00000 0.00000 0.00000 0.00000 2.74298 R13 2.45253 -0.00000 -0.00000 -0.00000 -0.00000 2.45253 R14 2.60187 -0.00000 -0.00000 0.00000 0.00000 2.60187 R15 2.18600 -0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R17 2.03997 -0.00000 -0.00000 -0.00000 -0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 0.00000 0.00000 -0.00000 0.00000 2.05208 R20 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R21 2.93415 -0.00000 -0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 -0.00000 -0.00000 0.00000 0.00000 2.78145 R23 2.80573 -0.00000 -0.00000 0.00000 0.00000 2.80573 R24 2.78704 -0.00000 -0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 0.00000 0.00000 -0.00000 -0.00000 2.97340 R26 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R27 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R28 2.74654 -0.00000 -0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 0.00000 0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 0.00000 -0.00000 0.00000 0.00000 2.50469 R32 2.78871 -0.00000 -0.00000 -0.00000 -0.00000 2.78871 R33 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R34 2.57970 0.00000 0.00000 0.00000 0.00000 2.57970 R35 2.04001 0.00000 -0.00000 0.00000 0.00000 2.04001 R36 2.78447 0.00000 -0.00000 0.00000 0.00000 2.78447 R37 2.64265 0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 -0.00000 -0.00000 -0.00000 -0.00000 2.64179 R39 2.61426 0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 R41 2.64112 0.00000 -0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R43 2.63968 0.00000 -0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 0.00000 -0.00000 -0.00000 -0.00000 2.71065 R45 2.61587 0.00000 -0.00000 0.00000 0.00000 2.61587 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04623 -0.00000 0.00000 -0.00000 0.00000 2.04623 A1 1.54946 -0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 -0.00000 -0.00000 -0.00000 -0.00000 1.87058 A3 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A4 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A5 1.90631 -0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 0.00000 -0.00000 0.00000 0.00000 1.95508 A9 2.00147 0.00000 -0.00000 0.00000 0.00000 2.00147 A10 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A11 2.12501 -0.00000 -0.00000 -0.00000 -0.00000 2.12501 A12 1.92776 -0.00000 -0.00000 -0.00000 -0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 -0.00000 -0.00000 0.00000 -0.00000 1.92461 A16 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A17 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 -0.00000 -0.00000 0.00000 0.00000 1.95713 A19 1.87657 0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 -0.00000 0.00000 -0.00000 0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 -0.00000 0.00000 -0.00000 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2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A44 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 A45 2.03487 -0.00000 -0.00000 0.00000 0.00000 2.03487 A46 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A47 1.93745 0.00000 0.00000 -0.00000 -0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A50 2.19571 0.00000 -0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 -0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 -0.00000 -0.00000 -0.00000 -0.00000 1.93635 A53 2.10541 0.00000 0.00000 -0.00000 -0.00000 2.10541 A54 2.24143 0.00000 0.00000 0.00000 0.00000 2.24143 A55 1.99179 -0.00000 0.00000 -0.00000 -0.00000 1.99179 A56 2.07646 -0.00000 -0.00000 -0.00000 -0.00000 2.07646 A57 2.21492 0.00000 0.00000 0.00000 0.00000 2.21492 A58 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A59 2.08685 -0.00000 -0.00000 0.00000 0.00000 2.08685 A60 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A61 2.10943 0.00000 -0.00000 -0.00000 -0.00000 2.10943 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.07488 -0.00000 0.00000 0.00000 0.00000 2.07488 A64 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A65 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A66 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A67 2.08995 -0.00000 -0.00000 0.00000 0.00000 2.08995 A68 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09517 A69 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A70 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A71 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A72 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A73 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A74 2.07232 -0.00000 -0.00000 0.00000 0.00000 2.07232 A75 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A76 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 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0.00000 0.00000 0.00000 2.73020 D74 -0.24281 -0.00000 -0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 -0.00000 -0.00000 -0.00000 -0.00000 -0.13411 D76 2.99808 -0.00000 -0.00000 -0.00000 -0.00000 2.99808 D77 1.18953 -0.00000 -0.00000 0.00000 -0.00000 1.18953 D78 -1.96146 -0.00000 -0.00000 0.00000 -0.00000 -1.96146 D79 -2.73877 -0.00000 -0.00000 0.00000 -0.00000 -2.73877 D80 0.39342 -0.00000 -0.00000 0.00000 0.00000 0.39342 D81 0.01099 0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 -0.00000 -0.00000 -3.12882 D84 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D85 -3.03182 -0.00000 -0.00000 -0.00000 -0.00000 -3.03182 D86 0.11050 -0.00000 -0.00000 -0.00000 -0.00000 0.11050 D87 0.11739 -0.00000 -0.00000 -0.00000 -0.00000 0.11739 D88 -3.02348 -0.00000 -0.00000 -0.00000 -0.00000 -3.02348 D89 -3.13519 -0.00000 -0.00000 -0.00000 -0.00000 -3.13519 D90 0.01490 -0.00000 -0.00000 -0.00000 -0.00000 0.01490 D91 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D92 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D93 3.13624 0.00000 0.00000 0.00000 0.00000 3.13624 D94 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D95 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D96 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D97 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D98 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 -0.00000 -0.00000 0.00000 0.00000 3.13033 D100 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D103 3.13663 0.00000 -0.00000 0.00000 0.00000 3.13663 D104 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D105 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D106 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D107 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D110 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.339404D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7447 -DE/DX = 0.0 ! ! R2 R(1,23) 1.717 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3406 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3563 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9807 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3802 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3526 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3555 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3427 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4515 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2978 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3768 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1568 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0795 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5149 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0859 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5527 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4719 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4847 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4748 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5735 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3431 -DE/DX = 0.0 ! ! R27 R(16,34) 1.081 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4534 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3406 -DE/DX = 0.0 ! ! R30 R(18,35) 1.088 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3254 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4757 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4735 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3984 -DE/DX = 0.0 ! ! R38 R(25,30) 1.398 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3834 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0842 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3976 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3969 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4344 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0828 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7778 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1763 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9096 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7342 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2236 -DE/DX = 0.0 ! ! A6 A(7,8,13) 119.7883 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.9418 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0178 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6756 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.5705 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7539 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7812 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7582 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2718 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.222 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9873 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.1351 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5194 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6659 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.7109 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.5756 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.808 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.4954 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0172 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.6689 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2231 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.2702 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2894 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.2952 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4813 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.1635 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.349 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.0376 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8681 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1421 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.3068 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4719 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9604 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.1118 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0776 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.1302 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.1088 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.3007 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.5897 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9326 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.0076 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.0015 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1326 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8048 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0606 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.9448 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.6308 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.4243 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1209 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.9724 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.9054 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.6306 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5675 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8019 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8612 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2552 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8818 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.8707 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4183 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.7106 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.7451 -DE/DX = 0.0 ! ! A68 A(27,28,31) 120.0442 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.2106 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.9714 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.6716 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.357 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7489 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.7349 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.5161 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9469 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0144 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6723 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) -179.8386 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.7058 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2016 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.504 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.4073 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.5116 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.5203 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5125 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.6586 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -178.3342 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.2556 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.0445 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.1694 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.8627 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.6052 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 178.4356 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.0646 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.9761 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -51.9136 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -174.9022 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 65.891 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 125.3221 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 2.3335 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -116.8733 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4418 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.9631 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1246 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7426 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 66.4875 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.1492 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.033 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.8411 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.5222 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.3616 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.218 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 164.1454 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 89.2616 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7875 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -147.2997 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.8869 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.6253 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.5401 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.2639 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.1947 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5292 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.4858 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.4118 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.8945 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.0031 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.1445 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.9578 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.3957 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.1284 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -140.777 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.9558 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.5601 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.7071 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.3437 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.2664 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.6981 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2246 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.9134 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.3789 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -0.9949 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.7128 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.9648 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.2175 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.0806 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.737 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.2273 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.6907 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.4287 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.9122 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.6838 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.7776 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.155 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.3836 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.92 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.5414 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.63 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.788 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.2684 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.3137 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -173.7102 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 6.3313 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 6.7258 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -173.2327 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6333 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.8537 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.3255 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.1874 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6934 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2878 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2662 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7525 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1647 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9383 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.3549 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4188 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0598 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9245 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7155 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1492 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.118 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9395 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9825 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.075 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0474 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) -179.9717 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8948 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656324 5.300165 7.273759 2 9 0 -1.099478 7.914341 3.785418 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405516 5.412047 3.975073 6 7 0 5.253985 7.414955 0.969931 7 7 0 4.531402 5.973128 2.538752 8 7 0 5.004474 7.103407 3.118489 9 7 0 2.029248 7.536620 8.473449 10 7 0 -0.436489 9.373226 15.434852 11 6 0 4.702003 6.212758 1.252103 12 6 0 5.421592 7.949206 2.162768 13 6 0 4.950759 7.250540 4.561535 14 6 0 3.547786 6.979951 5.064852 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072702 7.522445 4.550725 17 6 0 0.117283 8.364162 4.123495 18 6 0 0.322768 9.796409 4.260727 19 6 0 1.601275 10.198053 4.223804 20 6 0 2.639303 9.389597 4.383984 21 6 0 3.049291 7.611235 6.297496 22 6 0 2.282321 6.926655 7.356203 23 6 0 1.009574 5.508444 8.850581 24 6 0 1.306860 6.747569 9.340204 25 6 0 0.929817 7.292842 10.656127 26 6 0 0.311101 6.500613 11.628322 27 6 0 -0.042949 7.031023 12.855975 28 6 0 0.221333 8.374531 13.136117 29 6 0 0.843174 9.173782 12.173973 30 6 0 1.192697 8.634513 10.947927 31 6 0 -0.142719 8.927941 14.408420 32 1 0 4.417959 5.493864 0.497316 33 1 0 5.817511 8.929212 2.382244 34 1 0 0.867485 6.465237 4.643744 35 1 0 -0.515199 10.412340 4.580259 36 1 0 3.652432 8.412820 6.710761 37 1 0 0.450594 4.716011 9.324897 38 1 0 0.108155 5.453860 11.431943 39 1 0 -0.521332 6.410135 13.604713 40 1 0 1.048489 10.215461 12.392891 41 1 0 1.675486 9.245907 10.195856 42 1 0 5.290134 8.250751 4.813746 43 1 0 5.612940 6.511021 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843047 4.944807 4.204346 0.000000 5 H 3.735442 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967269 3.957282 4.775379 4.057013 7 N 5.580255 6.085169 4.011958 2.738352 1.909305 8 N 5.632767 6.193596 2.929771 2.932164 2.480141 9 N 2.565163 5.648826 5.381772 4.197681 5.161716 10 N 9.358052 11.759133 12.319021 11.742149 12.719217 11 C 6.809503 6.555170 4.447252 3.988429 3.120349 12 C 6.878728 6.720011 2.906362 4.213787 3.712975 13 C 4.691847 6.135825 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968008 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421480 18 C 5.574311 2.406425 3.566573 5.052603 5.367268 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991019 7.084922 4.510278 5.433269 24 C 2.547017 6.165020 6.696879 4.940941 5.913764 25 C 3.992365 7.191032 7.750386 6.393237 7.369054 26 C 4.713058 8.093177 9.088512 7.363753 8.326620 27 C 6.086422 9.174503 10.130839 8.694036 9.663509 28 C 6.773342 9.454728 10.019747 9.163830 10.141008 29 C 6.299064 8.702180 8.827750 8.410216 9.377537 30 C 4.983205 7.554750 7.615164 7.027364 7.993844 31 C 8.203700 10.714053 11.276657 10.590289 11.567463 32 H 7.320132 6.863850 5.428064 4.572474 3.623055 33 H 7.376475 7.130469 2.582458 4.897683 4.552501 34 H 2.982724 2.589511 4.468101 2.443745 2.828062 35 H 6.172907 2.685732 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068119 37 H 2.449936 6.581631 8.116895 5.284090 6.151150 38 H 4.439700 8.122911 9.426576 7.222483 8.153481 39 H 6.786398 9.950650 11.147595 9.490055 10.447310 40 H 7.122859 9.165016 8.967223 9.025034 9.974369 41 H 4.909979 7.111062 6.684557 6.570613 7.509302 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712050 6.967669 3.795199 2.594341 2.677862 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666853 14.232006 13.654631 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577145 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363939 15 C 4.902773 3.793322 3.287553 3.608778 10.976970 16 C 5.506067 4.290807 4.205440 4.037691 11.143037 17 C 6.101776 5.264304 5.146278 4.823125 11.369770 18 C 6.388863 5.940982 5.520447 5.075997 11.207882 19 C 5.628109 5.410640 4.730783 5.032481 11.424553 20 C 4.731969 4.319396 3.524511 4.530940 11.470940 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060715 5.401427 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608286 8.978019 8.570571 2.456065 5.388043 26 C 11.784287 10.035411 9.736959 3.738792 4.827055 27 C 13.018562 11.335295 10.968152 4.874029 3.505909 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802069 10.178637 4.216746 3.508653 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094554 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480340 34 H 5.800021 4.254109 4.455148 4.142970 11.251878 35 H 7.436549 7.024424 6.599438 5.468172 10.904501 36 H 6.042999 4.912264 4.055489 2.551377 9.682532 37 H 10.008113 8.017799 8.059590 3.342596 7.733571 38 H 11.822823 9.946034 9.788180 4.096483 5.628619 39 H 13.928448 12.172780 11.873334 5.839888 3.483750 40 H 12.490519 11.279722 10.552215 4.847691 3.488273 41 H 10.063584 8.803327 8.109352 2.452243 5.650109 42 H 3.933799 3.307391 2.066857 4.953462 12.118666 43 H 4.164568 2.759049 2.081916 5.081889 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076221 4.979690 3.887593 2.585472 1.484731 17 C 5.821777 5.670303 4.979410 3.817137 2.455872 18 C 6.408750 5.814774 5.290580 4.356580 2.815369 19 C 5.859019 4.888762 4.474476 3.853886 2.415326 20 C 4.914847 3.840528 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789530 4.879130 24 C 8.788083 8.360056 6.030478 4.832638 4.735307 25 C 10.189780 9.630368 7.301631 6.181748 5.971716 26 C 11.270706 10.854135 8.486949 7.333828 7.196110 27 C 12.563199 12.043626 9.684165 8.578903 8.368570 28 C 12.883301 12.150637 9.856687 8.840557 8.511051 29 C 11.955980 11.076358 8.861170 7.916276 7.509564 30 C 10.591937 9.774058 7.538198 6.549396 6.180065 31 C 14.280484 13.486121 11.212419 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125476 5.394191 4.158916 2.761571 2.221947 35 H 7.478790 6.867079 6.314588 5.340783 3.790670 36 H 5.978195 4.901948 2.766897 2.184738 2.208359 37 H 9.245795 9.298412 7.026019 5.732888 5.854516 38 H 11.194128 10.971644 8.595428 7.395936 7.374902 39 H 13.413022 12.984806 10.603261 9.476900 9.310759 40 H 12.388986 11.354090 9.238432 8.391375 7.904019 41 H 9.917183 8.957971 6.815752 5.913312 5.463668 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748573 5.594341 6.318632 6.614348 6.137578 24 C 4.857404 5.589501 6.005410 6.178192 5.772334 25 C 6.111388 6.669573 6.894744 7.089843 6.830703 26 C 7.191423 7.735167 8.071175 8.376305 8.139238 27 C 8.394245 8.835108 9.036559 9.340659 9.194128 28 C 8.669477 9.013228 8.989136 9.201021 9.136562 29 C 7.803429 8.123582 7.954743 8.051647 7.997286 30 C 6.494251 6.913934 6.842911 6.915593 6.763740 31 C 10.031292 10.303646 10.195419 10.410624 10.413553 32 H 5.633472 6.315346 7.031767 6.629466 5.783298 33 H 5.403195 5.986972 5.871365 4.772624 3.784168 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685003 2.719268 37 H 5.572774 6.361972 7.174441 7.576146 7.144612 38 H 7.249866 7.866597 8.386306 8.757513 8.459933 39 H 9.260285 9.701522 9.974439 10.337080 10.192578 40 H 8.291713 8.525102 8.175229 8.187787 8.207030 41 H 5.933057 6.330800 6.112172 6.047932 5.893000 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972856 6.422466 8.755416 8.574307 9.748045 34 H 2.967909 3.093881 4.316610 4.725410 6.069395 35 H 4.847749 5.261366 6.678980 6.277541 6.981082 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481082 1.079529 2.204689 2.939708 38 H 6.298182 4.848482 2.734770 2.736046 2.158442 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068625 4.089832 6.072445 6.104767 7.369959 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754027 11.378983 33 H 11.032162 12.151014 12.135512 10.985527 9.738926 34 H 7.006793 8.281892 8.728305 8.002572 6.674897 35 H 8.103059 8.952307 8.825975 7.813046 6.828234 36 H 6.245273 7.302661 7.284168 6.190128 4.904389 37 H 2.917196 4.251044 5.287979 5.305005 4.305764 38 H 1.084179 2.130291 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619292 9.726611 9.745251 8.648721 7.386775 43 H 8.472798 9.678450 9.920899 9.001655 7.693891 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120984 5.544574 5.973969 0.000000 35 H 9.946603 8.074520 6.865431 4.182758 0.000000 36 H 8.597818 6.907476 4.867266 3.977633 5.089820 37 H 6.628317 9.709337 9.734233 5.014657 7.476129 38 H 4.581658 11.753386 11.250416 6.905006 8.480605 39 H 2.669951 14.037094 13.132802 9.068121 9.872104 40 H 2.671898 13.234482 11.162933 8.610821 7.970013 41 H 4.599203 10.754564 8.849248 6.261864 6.139592 42 H 11.046820 5.195448 2.578883 4.772503 6.199102 43 H 11.274929 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603553 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505125 6.325664 4.947777 4.291079 0.000000 41 H 4.092461 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858670 10.697762 8.904779 43 H 3.212686 6.957710 8.517146 10.552164 9.430080 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055459 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239568 0.0639245 0.0618305 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00624 -24.80463 -24.78942 -19.25775 -14.52273 Alpha occ. eigenvalues -- -14.46061 -14.42491 -14.41579 -14.40644 -10.37932 Alpha occ. eigenvalues -- -10.37246 -10.36285 -10.35410 -10.35037 -10.34601 Alpha occ. eigenvalues -- -10.33139 -10.32790 -10.32432 -10.31702 -10.31178 Alpha occ. eigenvalues -- -10.30801 -10.30491 -10.30026 -10.29860 -10.29232 Alpha occ. eigenvalues -- -10.29045 -10.29030 -10.28688 -10.28003 -10.26131 Alpha occ. eigenvalues -- -8.06774 -6.03275 -6.02872 -6.02575 -1.31992 Alpha occ. eigenvalues -- -1.30985 -1.19448 -1.15735 -1.07298 -1.01352 Alpha occ. eigenvalues -- -0.99905 -0.98935 -0.96493 -0.95220 -0.93853 Alpha occ. eigenvalues -- -0.90045 -0.89217 -0.85329 -0.85210 -0.84384 Alpha occ. eigenvalues -- -0.83660 -0.80604 -0.74527 -0.73083 -0.72846 Alpha occ. eigenvalues -- -0.70926 -0.70515 -0.70065 -0.69236 -0.66276 Alpha occ. eigenvalues -- -0.64940 -0.64026 -0.63810 -0.62963 -0.62002 Alpha occ. eigenvalues -- -0.61362 -0.59629 -0.58903 -0.57519 -0.56877 Alpha occ. eigenvalues -- -0.56073 -0.55117 -0.54649 -0.54255 -0.53857 Alpha occ. eigenvalues -- -0.53000 -0.52164 -0.51635 -0.51329 -0.51147 Alpha occ. eigenvalues -- -0.50876 -0.50089 -0.49120 -0.47927 -0.47858 Alpha occ. eigenvalues -- -0.47611 -0.45956 -0.45185 -0.45022 -0.44302 Alpha occ. eigenvalues -- -0.43813 -0.42983 -0.42251 -0.41599 -0.40256 Alpha occ. eigenvalues -- -0.39475 -0.39307 -0.37166 -0.36307 -0.36018 Alpha occ. eigenvalues -- -0.35779 -0.35101 -0.34822 -0.33789 -0.33005 Alpha occ. eigenvalues -- -0.31272 -0.28995 -0.27559 Alpha virt. eigenvalues -- -0.05761 -0.02202 0.01034 0.02993 0.03504 Alpha virt. eigenvalues -- 0.05757 0.06990 0.08865 0.09002 0.09663 Alpha virt. eigenvalues -- 0.10052 0.11628 0.12490 0.14504 0.14980 Alpha virt. eigenvalues -- 0.15363 0.16397 0.16634 0.17139 0.17621 Alpha virt. eigenvalues -- 0.17925 0.18638 0.19147 0.19760 0.20477 Alpha virt. eigenvalues -- 0.20943 0.22051 0.22384 0.23845 0.24247 Alpha virt. eigenvalues -- 0.24468 0.24936 0.25680 0.26135 0.27842 Alpha virt. eigenvalues -- 0.27998 0.28984 0.29452 0.30130 0.30671 Alpha virt. eigenvalues -- 0.31872 0.33180 0.34462 0.34961 0.35578 Alpha virt. eigenvalues -- 0.36940 0.37408 0.38047 0.39715 0.40145 Alpha virt. eigenvalues -- 0.41000 0.41859 0.42925 0.44555 0.45249 Alpha virt. eigenvalues -- 0.46363 0.47145 0.48221 0.50345 0.51738 Alpha virt. eigenvalues -- 0.52436 0.53355 0.54330 0.54642 0.54933 Alpha virt. eigenvalues -- 0.55600 0.55848 0.56978 0.57392 0.57752 Alpha virt. eigenvalues -- 0.58569 0.59215 0.59609 0.59860 0.60060 Alpha virt. eigenvalues -- 0.60368 0.61009 0.61363 0.62210 0.62547 Alpha virt. eigenvalues -- 0.63269 0.63317 0.63473 0.64115 0.64896 Alpha virt. eigenvalues -- 0.65227 0.65720 0.65855 0.66838 0.67337 Alpha virt. eigenvalues -- 0.68218 0.68507 0.69626 0.70054 0.70518 Alpha virt. eigenvalues -- 0.71135 0.71735 0.72260 0.72995 0.73154 Alpha virt. eigenvalues -- 0.73397 0.74118 0.74983 0.76107 0.76231 Alpha virt. eigenvalues -- 0.76950 0.78524 0.78677 0.79526 0.80393 Alpha virt. eigenvalues -- 0.81136 0.81794 0.82346 0.82844 0.83110 Alpha virt. eigenvalues -- 0.83531 0.84503 0.84782 0.85092 0.86684 Alpha virt. eigenvalues -- 0.86791 0.87253 0.87672 0.88166 0.88587 Alpha virt. eigenvalues -- 0.89314 0.89401 0.90127 0.90268 0.91220 Alpha virt. eigenvalues -- 0.91873 0.92664 0.92940 0.93698 0.93764 Alpha virt. eigenvalues -- 0.94428 0.96044 0.96198 0.96541 0.97984 Alpha virt. eigenvalues -- 0.99039 0.99207 1.00211 1.01570 1.01940 Alpha virt. eigenvalues -- 1.03716 1.04052 1.05015 1.05608 1.05854 Alpha virt. eigenvalues -- 1.06902 1.08209 1.08682 1.09776 1.10534 Alpha virt. eigenvalues -- 1.13074 1.14823 1.16143 1.16512 1.17338 Alpha virt. eigenvalues -- 1.19987 1.20384 1.21052 1.22734 1.23885 Alpha virt. eigenvalues -- 1.24764 1.25556 1.26248 1.26523 1.28980 Alpha virt. eigenvalues -- 1.29431 1.30278 1.31082 1.31728 1.32937 Alpha virt. eigenvalues -- 1.34636 1.35910 1.37576 1.38025 1.38713 Alpha virt. eigenvalues -- 1.39712 1.40217 1.40877 1.41302 1.42248 Alpha virt. eigenvalues -- 1.43799 1.43941 1.44290 1.44890 1.46095 Alpha virt. eigenvalues -- 1.46162 1.47138 1.47820 1.48798 1.48977 Alpha virt. eigenvalues -- 1.49482 1.50947 1.51681 1.53347 1.53886 Alpha virt. eigenvalues -- 1.54903 1.56345 1.57516 1.58179 1.58626 Alpha virt. eigenvalues -- 1.59337 1.59978 1.60241 1.62268 1.62623 Alpha virt. eigenvalues -- 1.64651 1.67585 1.68966 1.70764 1.71704 Alpha virt. eigenvalues -- 1.72262 1.72961 1.74427 1.77392 1.78049 Alpha virt. eigenvalues -- 1.78370 1.79623 1.81275 1.82390 1.84044 Alpha virt. eigenvalues -- 1.84521 1.84993 1.86800 1.87014 1.87176 Alpha virt. eigenvalues -- 1.87791 1.88249 1.88849 1.89635 1.91207 Alpha virt. eigenvalues -- 1.92891 1.93205 1.94048 1.94410 1.95728 Alpha virt. eigenvalues -- 1.96470 1.98141 1.98306 1.98825 1.99885 Alpha virt. eigenvalues -- 2.00535 2.01219 2.01366 2.01863 2.03103 Alpha virt. eigenvalues -- 2.03334 2.04504 2.04604 2.05094 2.05755 Alpha virt. eigenvalues -- 2.06814 2.07318 2.07969 2.09074 2.10038 Alpha virt. eigenvalues -- 2.11154 2.12267 2.12975 2.14117 2.14969 Alpha virt. eigenvalues -- 2.16582 2.16846 2.17729 2.17856 2.18953 Alpha virt. eigenvalues -- 2.20082 2.21148 2.21729 2.23736 2.24547 Alpha virt. eigenvalues -- 2.25813 2.26504 2.27877 2.29081 2.30698 Alpha virt. eigenvalues -- 2.31796 2.33261 2.33790 2.34468 2.34637 Alpha virt. eigenvalues -- 2.35659 2.36349 2.36413 2.36971 2.39020 Alpha virt. eigenvalues -- 2.40123 2.41783 2.42008 2.43550 2.44447 Alpha virt. eigenvalues -- 2.45212 2.46135 2.46744 2.47431 2.47874 Alpha virt. eigenvalues -- 2.48981 2.50664 2.51450 2.51973 2.53339 Alpha virt. eigenvalues -- 2.53675 2.54880 2.55657 2.55795 2.56164 Alpha virt. eigenvalues -- 2.56787 2.59187 2.60007 2.60460 2.62739 Alpha virt. eigenvalues -- 2.63526 2.64408 2.65318 2.65929 2.66081 Alpha virt. eigenvalues -- 2.66293 2.67178 2.68437 2.68457 2.69408 Alpha virt. eigenvalues -- 2.69969 2.70708 2.72465 2.72993 2.73710 Alpha virt. eigenvalues -- 2.74021 2.75061 2.76215 2.76572 2.79996 Alpha virt. eigenvalues -- 2.80693 2.82781 2.84023 2.84471 2.85930 Alpha virt. eigenvalues -- 2.87233 2.89797 2.90768 2.91851 2.91875 Alpha virt. eigenvalues -- 2.92991 2.93841 2.95580 2.96949 2.99271 Alpha virt. eigenvalues -- 3.01217 3.02667 3.03805 3.08517 3.09931 Alpha virt. eigenvalues -- 3.11412 3.11821 3.12967 3.15161 3.15775 Alpha virt. eigenvalues -- 3.18751 3.22406 3.25314 3.25737 3.26790 Alpha virt. eigenvalues -- 3.31777 3.33126 3.33956 3.35972 3.43127 Alpha virt. eigenvalues -- 3.46992 3.47472 3.48653 3.51165 3.53579 Alpha virt. eigenvalues -- 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-0.000152 0.578026 -0.004751 -0.000000 41 H -0.000011 -0.000150 0.000015 -0.004751 0.562888 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.548939 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.023562 43 1 S 0.000064 2 F -0.000000 3 F 0.000346 4 O 0.000079 5 H 0.000197 6 N -0.000168 7 N -0.000037 8 N -0.041403 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.001607 13 C 0.375762 14 C -0.040291 15 C 0.005851 16 C -0.000084 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000101 21 C -0.003854 22 C -0.000070 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000002 33 H -0.000041 34 H -0.000010 35 H -0.000000 36 H 0.000734 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.023562 43 H 0.564872 Mulliken charges: 1 1 S 0.298524 2 F -0.281991 3 F -0.284741 4 O -0.560287 5 H 0.347205 6 N -0.448199 7 N -0.320994 8 N -0.248151 9 N -0.473018 10 N -0.446567 11 C 0.231211 12 C 0.283958 13 C -0.072557 14 C 0.311920 15 C -0.097887 16 C -0.123431 17 C 0.324085 18 C -0.139309 19 C -0.091895 20 C 0.310959 21 C -0.146390 22 C 0.110087 23 C -0.349981 24 C 0.264419 25 C 0.093667 26 C -0.127968 27 C -0.091565 28 C 0.094565 29 C -0.086440 30 C -0.118382 31 C 0.212231 32 H 0.132854 33 H 0.149717 34 H 0.141431 35 H 0.132151 36 H 0.157917 37 H 0.142287 38 H 0.095259 39 H 0.120646 40 H 0.121315 41 H 0.129217 42 H 0.144361 43 H 0.159765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298524 2 F -0.281991 3 F -0.284741 4 O -0.213083 6 N -0.448199 7 N -0.320994 8 N -0.248151 9 N -0.473018 10 N -0.446567 11 C 0.364065 12 C 0.433675 13 C 0.231569 14 C 0.311920 15 C -0.097887 16 C 0.018001 17 C 0.324085 18 C -0.007158 19 C -0.091895 20 C 0.310959 21 C 0.011527 22 C 0.110087 23 C -0.207694 24 C 0.264419 25 C 0.093667 26 C -0.032708 27 C 0.029082 28 C 0.094565 29 C 0.034875 30 C 0.010835 31 C 0.212231 Electronic spatial extent (au): = 99926.3310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6314 Y= -3.3845 Z= -2.8948 Tot= 5.1729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.9264 YY= -223.9378 ZZ= -282.0366 XY= 21.9728 XZ= 25.6397 YZ= -58.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 61.3739 YY= -1.6375 ZZ= -59.7363 XY= 21.9728 XZ= 25.6397 YZ= -58.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -978.6352 YYY= -4529.6771 ZZZ= -5909.7814 XYY= -185.1092 XXY= -1199.4322 XXZ= -1105.5206 XZZ= -164.3305 YZZ= -2694.1170 YYZ= -1920.5875 XYZ= 250.8134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7606.8210 YYYY= -68241.8788 ZZZZ= -109387.7346 XXXY= -6972.4583 XXXZ= -4036.5722 YYYX= -6555.2312 YYYZ= -35340.8277 ZZZX= -2556.7724 ZZZY= -53757.5048 XXYY= -10666.1375 XXZZ= -12257.3074 YYZZ= -36224.6069 XXYZ= -8337.3089 YYXZ= 690.4825 ZZXY= -443.2787 N-N= 2.864815321012D+03 E-N=-9.835912974262D+03 KE= 1.741422021296D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\27-Jul-2023\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1 000000) IOp(3/175=1217000) IOp(3/176=1378000)\\gaussian input\\0,1\S,1 .6563235303,5.3001647216,7.2737593339\F,-1.0994775743,7.9143407818,3.7 854179648\F,3.8691481148,9.6895925831,3.8971020315\O,3.1635000804,5.66 58138899,4.8909798676\H,3.4055163929,5.4120473534,3.9750730158\N,5.253 9851143,7.4149545308,0.9699309477\N,4.5314015981,5.9731280276,2.538751 9369\N,5.0044736538,7.1034073532,3.1184886336\N,2.029248478,7.53662012 81,8.473449132\N,-0.4364891215,9.3732261063,15.4348520682\C,4.70200298 8,6.2127575439,1.2521029471\C,5.4215917191,7.9492063301,2.1627679859\C ,4.9507592368,7.2505396592,4.5615346609\C,3.5477856206,6.9799513614,5. 0648516551\C,2.4167431567,8.0338176196,4.9201520744\C,1.0727018226,7.5 224448676,4.5507250364\C,0.117283015,8.3641617544,4.1234953044\C,0.322 7682753,9.7964090956,4.2607272132\C,1.6012753785,10.1980525345,4.22380 44691\C,2.6393025261,9.3895970508,4.3839836224\C,3.0492908049,7.611234 7122,6.2974955495\C,2.2823208285,6.926655259,7.3562026382\C,1.00957355 51,5.508443751,8.8505810093\C,1.3068602036,6.7475689074,9.3402040712\C ,0.9298173855,7.2928419286,10.6561265094\C,0.311101251,6.5006134657,11 .6283224056\C,-0.0429486615,7.0310228864,12.8559750047\C,0.2213331963, 8.3745310929,13.1361166356\C,0.843173655,9.1737817006,12.1739727272\C, 1.1926972271,8.6345125054,10.9479274182\C,-0.1427188151,8.9279412794,1 4.4084196984\H,4.4179593065,5.493863969,0.4973161956\H,5.817510833,8.9 29212085,2.3822439395\H,0.8674850879,6.4652370785,4.6437439342\H,-0.51 51985178,10.4123398391,4.5802591029\H,3.6524322644,8.4128198639,6.7107 605394\H,0.4505943689,4.7160107207,9.3248970074\H,0.1081553465,5.45386 01072,11.4319430981\H,-0.5213320119,6.410135096,13.6047129126\H,1.0484 894923,10.2154614808,12.3928913692\H,1.6754860807,9.245907289,10.19585 5644\H,5.2901338568,8.2507509052,4.8137459068\H,5.612940257,6.51102078 39,5.0193357823\\Version=ES64L-G16RevA.03\HF=-1754.1330113\RMSD=5.969e -09\RMSF=1.623e-07\Dipole=1.0352772,-1.3315779,-1.1388894\Quadrupole=4 5.6299694,-1.2174574,-44.412512,16.3362748,19.0625107,-43.4304446\PG=C 01 [X(C21H13F2N5O1S1)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 1 hours 38 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 24 minutes 33.5 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 00:51:56 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RCAM-B3LYP/6-31G( d,p) Freq ---------------------------------------------------------------------- 1/6=200,7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-40,75=-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=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-89057.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,1.6563235303,5.3001647216,7.2737593339 F,0,-1.0994775743,7.9143407818,3.7854179648 F,0,3.8691481148,9.6895925831,3.8971020315 O,0,3.1635000804,5.6658138899,4.8909798676 H,0,3.4055163929,5.4120473534,3.9750730158 N,0,5.2539851143,7.4149545308,0.9699309477 N,0,4.5314015981,5.9731280276,2.5387519369 N,0,5.0044736538,7.1034073532,3.1184886336 N,0,2.029248478,7.5366201281,8.473449132 N,0,-0.4364891215,9.3732261063,15.4348520682 C,0,4.702002988,6.2127575439,1.2521029471 C,0,5.4215917191,7.9492063301,2.1627679859 C,0,4.9507592368,7.2505396592,4.5615346609 C,0,3.5477856206,6.9799513614,5.0648516551 C,0,2.4167431567,8.0338176196,4.9201520744 C,0,1.0727018226,7.5224448676,4.5507250364 C,0,0.117283015,8.3641617544,4.1234953044 C,0,0.3227682753,9.7964090956,4.2607272132 C,0,1.6012753785,10.1980525345,4.2238044691 C,0,2.6393025261,9.3895970508,4.3839836224 C,0,3.0492908049,7.6112347122,6.2974955495 C,0,2.2823208285,6.926655259,7.3562026382 C,0,1.0095735551,5.508443751,8.8505810093 C,0,1.3068602036,6.7475689074,9.3402040712 C,0,0.9298173855,7.2928419286,10.6561265094 C,0,0.311101251,6.5006134657,11.6283224056 C,0,-0.0429486615,7.0310228864,12.8559750047 C,0,0.2213331963,8.3745310929,13.1361166356 C,0,0.843173655,9.1737817006,12.1739727272 C,0,1.1926972271,8.6345125054,10.9479274182 C,0,-0.1427188151,8.9279412794,14.4084196984 H,0,4.4179593065,5.493863969,0.4973161956 H,0,5.817510833,8.929212085,2.3822439395 H,0,0.8674850879,6.4652370785,4.6437439342 H,0,-0.5151985178,10.4123398391,4.5802591029 H,0,3.6524322644,8.4128198639,6.7107605394 H,0,0.4505943689,4.7160107207,9.3248970074 H,0,0.1081553465,5.4538601072,11.4319430981 H,0,-0.5213320119,6.410135096,13.6047129126 H,0,1.0484894923,10.2154614808,12.3928913692 H,0,1.6754860807,9.245907289,10.195855644 H,0,5.2901338568,8.2507509052,4.8137459068 H,0,5.612940257,6.5110207839,5.0193357823 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7447 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.717 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3406 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3563 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9807 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.3802 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3526 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3177 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3555 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3198 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3427 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4515 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.2978 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3768 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1568 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5149 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5527 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4719 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4847 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4748 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.5735 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3431 calculate D2E/DX2 analytically ! ! R27 R(16,34) 1.081 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4534 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3406 calculate D2E/DX2 analytically ! ! R30 R(18,35) 1.088 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3254 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.4757 calculate D2E/DX2 analytically ! ! R33 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3651 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.0795 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4735 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.3984 calculate D2E/DX2 analytically ! ! R38 R(25,30) 1.398 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.3834 calculate D2E/DX2 analytically ! ! R40 R(26,38) 1.0842 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.3976 calculate D2E/DX2 analytically ! ! R42 R(27,39) 1.084 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.3969 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.4344 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R47 R(30,41) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7778 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.1763 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.9096 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7342 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.2236 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 119.7883 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 130.9418 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0178 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.6756 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.5705 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7539 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4526 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7812 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7582 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.2718 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 108.222 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9873 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 112.1351 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.5194 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6659 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 112.7109 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 115.5756 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 114.808 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.4954 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 121.0172 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 116.6689 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 123.2231 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.2702 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 119.2894 calculate D2E/DX2 analytically ! ! A30 A(20,15,21) 120.2952 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.4813 calculate D2E/DX2 analytically ! ! A32 A(15,16,34) 119.1635 calculate D2E/DX2 analytically ! ! A33 A(17,16,34) 120.349 calculate D2E/DX2 analytically ! ! A34 A(2,17,16) 121.0376 calculate D2E/DX2 analytically ! ! A35 A(2,17,18) 118.8681 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.1421 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 115.3068 calculate D2E/DX2 analytically ! ! A38 A(17,18,35) 118.4719 calculate D2E/DX2 analytically ! ! A39 A(19,18,35) 124.9604 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 124.1118 calculate D2E/DX2 analytically ! ! A41 A(3,20,15) 118.0776 calculate D2E/DX2 analytically ! ! A42 A(3,20,19) 122.1302 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 119.1088 calculate D2E/DX2 analytically ! ! A44 A(14,21,22) 125.3007 calculate D2E/DX2 analytically ! ! A45 A(14,21,36) 116.5897 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 122.9326 calculate D2E/DX2 analytically ! ! A47 A(15,21,36) 111.0076 calculate D2E/DX2 analytically ! ! A48 A(22,21,36) 111.0015 calculate D2E/DX2 analytically ! ! A49 A(1,22,9) 114.1326 calculate D2E/DX2 analytically ! ! A50 A(1,22,21) 125.8048 calculate D2E/DX2 analytically ! ! A51 A(9,22,21) 120.0606 calculate D2E/DX2 analytically ! ! A52 A(1,23,24) 110.9448 calculate D2E/DX2 analytically ! ! A53 A(1,23,37) 120.6308 calculate D2E/DX2 analytically ! ! A54 A(24,23,37) 128.4243 calculate D2E/DX2 analytically ! ! A55 A(9,24,23) 114.1209 calculate D2E/DX2 analytically ! ! A56 A(9,24,25) 118.9724 calculate D2E/DX2 analytically ! ! A57 A(23,24,25) 126.9054 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 121.6306 calculate D2E/DX2 analytically ! ! A59 A(24,25,30) 119.5675 calculate D2E/DX2 analytically ! ! A60 A(26,25,30) 118.8019 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 120.8612 calculate D2E/DX2 analytically ! ! A62 A(25,26,38) 120.2552 calculate D2E/DX2 analytically ! ! A63 A(27,26,38) 118.8818 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 119.8707 calculate D2E/DX2 analytically ! ! A65 A(26,27,39) 120.4183 calculate D2E/DX2 analytically ! ! A66 A(28,27,39) 119.7106 calculate D2E/DX2 analytically ! ! A67 A(27,28,29) 119.7451 calculate D2E/DX2 analytically ! ! A68 A(27,28,31) 120.0442 calculate D2E/DX2 analytically ! ! A69 A(29,28,31) 120.2106 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 119.9714 calculate D2E/DX2 analytically ! ! A71 A(28,29,40) 119.6716 calculate D2E/DX2 analytically ! ! A72 A(30,29,40) 120.357 calculate D2E/DX2 analytically ! ! A73 A(25,30,29) 120.7489 calculate D2E/DX2 analytically ! ! A74 A(25,30,41) 118.7349 calculate D2E/DX2 analytically ! ! A75 A(29,30,41) 120.5161 calculate D2E/DX2 analytically ! ! A76 L(10,31,28,39,-1) 179.9469 calculate D2E/DX2 analytically ! ! A77 L(10,31,28,39,-2) 180.0144 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) 0.6723 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) -179.8386 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.7058 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.2016 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -46.504 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) 99.4073 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 169.5116 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) -0.5203 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5125 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) 0.6586 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -178.3342 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) 0.2556 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) 178.0445 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.1694 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.8627 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) -0.6052 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 178.4356 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) -178.0646 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) 0.9761 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) -51.9136 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -174.9022 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) 65.891 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) 125.3221 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 2.3335 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) -116.8733 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) -0.4418 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -179.9631 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.1246 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.7426 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 66.4875 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -77.1492 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -152.033 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.8411 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 43.5222 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -31.3616 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.218 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) 164.1454 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 89.2616 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.7875 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -147.2997 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 139.8869 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -4.6253 calculate D2E/DX2 analytically ! ! D43 D(4,14,21,22) 4.5401 calculate D2E/DX2 analytically ! ! D44 D(4,14,21,36) 152.2639 calculate D2E/DX2 analytically ! ! D45 D(13,14,21,22) -136.1947 calculate D2E/DX2 analytically ! ! D46 D(13,14,21,36) 11.5292 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,17) -165.4858 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,34) 15.4118 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,17) -16.8945 calculate D2E/DX2 analytically ! ! D50 D(20,15,16,34) 164.0031 calculate D2E/DX2 analytically ! ! D51 D(21,15,16,17) 130.1445 calculate D2E/DX2 analytically ! ! D52 D(21,15,16,34) -48.9578 calculate D2E/DX2 analytically ! ! D53 D(14,15,20,3) 5.3957 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) 176.1284 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,3) -140.777 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,19) 29.9558 calculate D2E/DX2 analytically ! ! D57 D(21,15,20,3) 72.5601 calculate D2E/DX2 analytically ! ! D58 D(21,15,20,19) -116.7071 calculate D2E/DX2 analytically ! ! D59 D(16,15,21,22) -11.3437 calculate D2E/DX2 analytically ! ! D60 D(16,15,21,36) -146.2664 calculate D2E/DX2 analytically ! ! D61 D(20,15,21,22) 132.6981 calculate D2E/DX2 analytically ! ! D62 D(20,15,21,36) -2.2246 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,2) 179.9134 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -11.3789 calculate D2E/DX2 analytically ! ! D65 D(34,16,17,2) -0.9949 calculate D2E/DX2 analytically ! ! D66 D(34,16,17,18) 167.7128 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -161.9648 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,35) 30.2175 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,19) 29.0806 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,35) -138.737 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -16.2273 calculate D2E/DX2 analytically ! ! D72 D(35,18,19,20) 150.6907 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,3) 156.4287 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,15) -13.9122 calculate D2E/DX2 analytically ! ! D75 D(14,21,22,1) -7.6838 calculate D2E/DX2 analytically ! ! D76 D(14,21,22,9) 171.7776 calculate D2E/DX2 analytically ! ! D77 D(15,21,22,1) 68.155 calculate D2E/DX2 analytically ! ! D78 D(15,21,22,9) -112.3836 calculate D2E/DX2 analytically ! ! D79 D(36,21,22,1) -156.92 calculate D2E/DX2 analytically ! ! D80 D(36,21,22,9) 22.5414 calculate D2E/DX2 analytically ! ! D81 D(1,23,24,9) 0.63 calculate D2E/DX2 analytically ! ! D82 D(1,23,24,25) -179.788 calculate D2E/DX2 analytically ! ! D83 D(37,23,24,9) -179.2684 calculate D2E/DX2 analytically ! ! D84 D(37,23,24,25) 0.3137 calculate D2E/DX2 analytically ! ! D85 D(9,24,25,26) -173.7102 calculate D2E/DX2 analytically ! ! D86 D(9,24,25,30) 6.3313 calculate D2E/DX2 analytically ! ! D87 D(23,24,25,26) 6.7258 calculate D2E/DX2 analytically ! ! D88 D(23,24,25,30) -173.2327 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,27) -179.6333 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,38) 0.8537 calculate D2E/DX2 analytically ! ! D91 D(30,25,26,27) 0.3255 calculate D2E/DX2 analytically ! ! D92 D(30,25,26,38) -179.1874 calculate D2E/DX2 analytically ! ! D93 D(24,25,30,29) 179.6934 calculate D2E/DX2 analytically ! ! D94 D(24,25,30,41) -0.2878 calculate D2E/DX2 analytically ! ! D95 D(26,25,30,29) -0.2662 calculate D2E/DX2 analytically ! ! D96 D(26,25,30,41) 179.7525 calculate D2E/DX2 analytically ! ! D97 D(25,26,27,28) -0.1647 calculate D2E/DX2 analytically ! ! D98 D(25,26,27,39) -179.9383 calculate D2E/DX2 analytically ! ! D99 D(38,26,27,28) 179.3549 calculate D2E/DX2 analytically ! ! D100 D(38,26,27,39) -0.4188 calculate D2E/DX2 analytically ! ! D101 D(26,27,28,29) -0.0598 calculate D2E/DX2 analytically ! ! D102 D(26,27,28,31) -179.9245 calculate D2E/DX2 analytically ! ! D103 D(39,27,28,29) 179.7155 calculate D2E/DX2 analytically ! ! D104 D(39,27,28,31) -0.1492 calculate D2E/DX2 analytically ! ! D105 D(27,28,29,30) 0.118 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,40) -179.9395 calculate D2E/DX2 analytically ! ! D107 D(31,28,29,30) 179.9825 calculate D2E/DX2 analytically ! ! D108 D(31,28,29,40) -0.075 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,25) 0.0474 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,41) -179.9717 calculate D2E/DX2 analytically ! ! D111 D(40,29,30,25) -179.8948 calculate D2E/DX2 analytically ! ! D112 D(40,29,30,41) 0.0862 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 1.656324 5.300165 7.273759 2 9 0 -1.099478 7.914341 3.785418 3 9 0 3.869148 9.689593 3.897102 4 8 0 3.163500 5.665814 4.890980 5 1 0 3.405516 5.412047 3.975073 6 7 0 5.253985 7.414955 0.969931 7 7 0 4.531402 5.973128 2.538752 8 7 0 5.004474 7.103407 3.118489 9 7 0 2.029248 7.536620 8.473449 10 7 0 -0.436489 9.373226 15.434852 11 6 0 4.702003 6.212758 1.252103 12 6 0 5.421592 7.949206 2.162768 13 6 0 4.950759 7.250540 4.561535 14 6 0 3.547786 6.979951 5.064852 15 6 0 2.416743 8.033818 4.920152 16 6 0 1.072702 7.522445 4.550725 17 6 0 0.117283 8.364162 4.123495 18 6 0 0.322768 9.796409 4.260727 19 6 0 1.601275 10.198053 4.223804 20 6 0 2.639303 9.389597 4.383984 21 6 0 3.049291 7.611235 6.297496 22 6 0 2.282321 6.926655 7.356203 23 6 0 1.009574 5.508444 8.850581 24 6 0 1.306860 6.747569 9.340204 25 6 0 0.929817 7.292842 10.656127 26 6 0 0.311101 6.500613 11.628322 27 6 0 -0.042949 7.031023 12.855975 28 6 0 0.221333 8.374531 13.136117 29 6 0 0.843174 9.173782 12.173973 30 6 0 1.192697 8.634513 10.947927 31 6 0 -0.142719 8.927941 14.408420 32 1 0 4.417959 5.493864 0.497316 33 1 0 5.817511 8.929212 2.382244 34 1 0 0.867485 6.465237 4.643744 35 1 0 -0.515199 10.412340 4.580259 36 1 0 3.652432 8.412820 6.710761 37 1 0 0.450594 4.716011 9.324897 38 1 0 0.108155 5.453860 11.431943 39 1 0 -0.521332 6.410135 13.604713 40 1 0 1.048489 10.215461 12.392891 41 1 0 1.675486 9.245907 10.195856 42 1 0 5.290134 8.250751 4.813746 43 1 0 5.612940 6.511021 5.019336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.157216 0.000000 3 F 5.963680 5.277427 0.000000 4 O 2.843047 4.944807 4.204346 0.000000 5 H 3.735442 5.156783 4.303304 0.980742 0.000000 6 N 7.560010 6.967269 3.957282 4.775379 4.057013 7 N 5.580255 6.085169 4.011958 2.738352 1.909305 8 N 5.632767 6.193596 2.929771 2.932164 2.480141 9 N 2.565163 5.648826 5.381772 4.197681 5.161716 10 N 9.358052 11.759133 12.319021 11.742149 12.719217 11 C 6.809503 6.555170 4.447252 3.988429 3.120349 12 C 6.878728 6.720011 2.906362 4.213787 3.712975 13 C 4.691847 6.135825 2.749606 2.411262 2.472199 14 C 3.358360 4.909897 2.968008 1.380168 1.914727 15 C 3.686538 3.696715 2.428519 2.483131 2.957115 16 C 3.562872 2.336159 3.597758 2.816787 3.197996 17 C 4.656274 1.340575 3.985538 4.141202 4.421480 18 C 5.574311 2.406425 3.566573 5.052603 5.367268 19 C 5.770144 3.563929 2.347022 4.840130 5.120840 20 C 5.102990 4.063636 1.356308 3.794521 4.071264 21 C 2.869581 4.859494 3.279272 2.403329 3.218224 22 C 1.744747 5.016232 4.702895 2.905774 3.871388 23 C 1.716983 5.991019 7.084922 4.510278 5.433269 24 C 2.547017 6.165020 6.696879 4.940941 5.913764 25 C 3.992365 7.191032 7.750386 6.393237 7.369054 26 C 4.713058 8.093177 9.088512 7.363753 8.326620 27 C 6.086422 9.174503 10.130839 8.694036 9.663509 28 C 6.773342 9.454728 10.019747 9.163830 10.141008 29 C 6.299064 8.702180 8.827750 8.410216 9.377537 30 C 4.983205 7.554750 7.615164 7.027364 7.993844 31 C 8.203700 10.714053 11.276657 10.590289 11.567463 32 H 7.320132 6.863850 5.428064 4.572474 3.623055 33 H 7.376475 7.130469 2.582458 4.897683 4.552501 34 H 2.982724 2.589511 4.468101 2.443745 2.828062 35 H 6.172907 2.685732 4.495727 6.013225 6.382882 36 H 3.740326 5.602389 3.097384 3.331171 4.068119 37 H 2.449936 6.581631 8.116895 5.284090 6.151150 38 H 4.439700 8.122911 9.426576 7.222483 8.153481 39 H 6.786398 9.950650 11.147595 9.490055 10.447310 40 H 7.122859 9.165016 8.967223 9.025034 9.974369 41 H 4.909979 7.111062 6.684557 6.570613 7.509302 42 H 5.287930 6.480568 2.220293 3.348199 3.509044 43 H 4.712050 6.967669 3.795199 2.594341 2.677862 6 7 8 9 10 6 N 0.000000 7 N 2.249931 0.000000 8 N 2.185319 1.355516 0.000000 9 N 8.168018 6.627662 6.141273 0.000000 10 N 15.666853 14.232006 13.654631 7.610132 0.000000 11 C 1.352621 1.319846 2.090010 7.813070 15.412431 12 C 1.317717 2.199702 1.342671 7.176553 14.577145 13 C 3.608129 2.428846 1.451522 4.890822 12.318980 14 C 4.457434 2.891777 2.434237 3.772847 11.363939 15 C 4.902773 3.793322 3.287553 3.608778 10.976970 16 C 5.506067 4.290807 4.205440 4.037691 11.143037 17 C 6.101776 5.264304 5.146278 4.823125 11.369770 18 C 6.388863 5.940982 5.520447 5.075997 11.207882 19 C 5.628109 5.410640 4.730783 5.032481 11.424553 20 C 4.731969 4.319396 3.524511 4.530940 11.470940 21 C 5.769068 4.359839 3.766525 2.404335 9.937130 22 C 7.060715 5.401427 5.039799 1.297822 8.868044 23 C 9.151746 7.242816 7.166590 2.301188 7.770474 24 C 9.278290 7.566847 7.246289 1.376848 6.861347 25 C 10.608286 8.978019 8.570571 2.456065 5.388043 26 C 11.784287 10.035411 9.736959 3.738792 4.827055 27 C 13.018562 11.335295 10.968152 4.874029 3.505909 28 C 13.200926 11.689635 11.173498 5.070613 2.591198 29 C 12.168783 10.802069 10.178637 4.216746 3.508653 30 C 10.841669 9.431020 8.841608 2.833413 4.830366 31 C 14.560444 13.094554 12.541334 6.471251 1.156781 32 H 2.147765 2.100005 3.131321 8.573068 16.178538 33 H 2.145965 3.227538 2.129941 7.307053 14.480340 34 H 5.800021 4.254109 4.455148 4.142970 11.251878 35 H 7.436549 7.024424 6.599438 5.468172 10.904501 36 H 6.042999 4.912264 4.055489 2.551377 9.682532 37 H 10.008113 8.017799 8.059590 3.342596 7.733571 38 H 11.822823 9.946034 9.788180 4.096483 5.628619 39 H 13.928448 12.172780 11.873334 5.839888 3.483750 40 H 12.490519 11.279722 10.552215 4.847691 3.488273 41 H 10.063584 8.803327 8.109352 2.452243 5.650109 42 H 3.933799 3.307391 2.066857 4.953462 12.118666 43 H 4.164568 2.759049 2.081916 5.081889 12.380258 11 12 13 14 15 11 C 0.000000 12 C 2.088629 0.000000 13 C 3.477242 2.542420 0.000000 14 C 4.056828 3.587854 1.514886 0.000000 15 C 4.689697 4.079147 2.676447 1.552684 0.000000 16 C 5.076221 4.979690 3.887593 2.585472 1.484731 17 C 5.821777 5.670303 4.979410 3.817137 2.455872 18 C 6.408750 5.814774 5.290580 4.356580 2.815369 19 C 5.859019 4.888762 4.474476 3.853886 2.415326 20 C 4.914847 3.840528 3.154350 2.663703 1.474838 21 C 5.490281 4.778913 2.599854 1.471879 1.573457 22 C 6.604888 6.154055 3.877581 2.618116 2.679220 23 C 8.477438 8.375564 6.079783 4.789530 4.879130 24 C 8.788083 8.360056 6.030478 4.832638 4.735307 25 C 10.189780 9.630368 7.301631 6.181748 5.971716 26 C 11.270706 10.854135 8.486949 7.333828 7.196110 27 C 12.563199 12.043626 9.684165 8.578903 8.368570 28 C 12.883301 12.150637 9.856687 8.840557 8.511051 29 C 11.955980 11.076358 8.861170 7.916276 7.509564 30 C 10.591937 9.774058 7.538198 6.549396 6.180065 31 C 14.280484 13.486121 11.212419 10.233120 9.868005 32 H 1.080367 3.132046 4.459558 4.881397 5.478842 33 H 3.146538 1.079506 2.884182 4.018414 4.336811 34 H 5.125476 5.394191 4.158916 2.761571 2.221947 35 H 7.478790 6.867079 6.314588 5.340783 3.790670 36 H 5.978195 4.901948 2.766897 2.184738 2.208359 37 H 9.245795 9.298412 7.026019 5.732888 5.854516 38 H 11.194128 10.971644 8.595428 7.395936 7.374902 39 H 13.413022 12.984806 10.603261 9.476900 9.310759 40 H 12.388986 11.354090 9.238432 8.391375 7.904019 41 H 9.917183 8.957971 6.815752 5.913312 5.463668 42 H 4.145433 2.671309 1.085914 2.171120 2.883532 43 H 3.887263 3.203899 1.093139 2.118214 3.541811 16 17 18 19 20 16 C 0.000000 17 C 1.343070 0.000000 18 C 2.411931 1.453406 0.000000 19 C 2.746842 2.361239 1.340620 0.000000 20 C 2.443010 2.734950 2.355211 1.325427 0.000000 21 C 2.639317 3.726908 4.044421 3.617813 2.644275 22 C 3.112691 4.147796 4.653741 4.580151 3.876545 23 C 4.748573 5.594341 6.318632 6.614348 6.137578 24 C 4.857404 5.589501 6.005410 6.178192 5.772334 25 C 6.111388 6.669573 6.894744 7.089843 6.830703 26 C 7.191423 7.735167 8.071175 8.376305 8.139238 27 C 8.394245 8.835108 9.036559 9.340659 9.194128 28 C 8.669477 9.013228 8.989136 9.201021 9.136562 29 C 7.803429 8.123582 7.954743 8.051647 7.997286 30 C 6.494251 6.913934 6.842911 6.915593 6.763740 31 C 10.031292 10.303646 10.195419 10.410624 10.413553 32 H 5.633472 6.315346 7.031767 6.629466 5.783298 33 H 5.403195 5.986972 5.871365 4.772624 3.784168 34 H 1.080951 2.106983 3.397076 3.827363 3.429095 35 H 3.297543 2.191734 1.087961 2.156952 3.321958 36 H 3.480450 4.381049 4.359317 3.685003 2.719268 37 H 5.572774 6.361972 7.174441 7.576146 7.144612 38 H 7.249866 7.866597 8.386306 8.757513 8.459933 39 H 9.260285 9.701522 9.974439 10.337080 10.192578 40 H 8.291713 8.525102 8.175229 8.187787 8.207030 41 H 5.933057 6.330800 6.112172 6.047932 5.893000 42 H 4.287930 5.219932 5.231597 4.212801 2.916946 43 H 4.675076 5.868467 6.273371 5.506408 4.187170 21 22 23 24 25 21 C 0.000000 22 C 1.475721 0.000000 23 C 3.885926 2.421647 0.000000 24 C 3.611102 2.218075 1.365116 0.000000 25 C 4.857078 3.585088 2.539770 1.473477 0.000000 26 C 6.094988 4.724217 3.031190 2.507590 1.398428 27 C 7.274080 5.972040 4.412395 3.776635 2.419536 28 C 7.439537 6.304873 5.215515 4.270167 2.796847 29 C 6.468500 5.507416 4.950487 3.759223 2.418532 30 C 5.110827 4.123656 3.768913 2.481605 1.397975 31 C 8.815312 7.721381 6.626486 5.704569 4.231263 32 H 6.324444 7.325173 9.021881 9.457662 10.890587 33 H 4.972856 6.422466 8.755416 8.574307 9.748045 34 H 2.967909 3.093881 4.316610 4.725410 6.069395 35 H 4.847749 5.261366 6.678980 6.277541 6.981082 36 H 1.084945 2.121906 4.472017 3.897274 4.922692 37 H 4.929574 3.481082 1.079529 2.204689 2.939708 38 H 6.298182 4.848482 2.734770 2.736046 2.158442 39 H 8.221156 6.868125 5.075282 4.652116 3.402818 40 H 6.923803 6.140588 5.891137 4.627303 3.401785 41 H 4.444852 3.716289 4.027634 2.666406 2.140639 42 H 2.762584 4.155028 6.491493 6.214085 7.352779 43 H 3.068625 4.089832 6.072445 6.104767 7.369959 26 27 28 29 30 26 C 0.000000 27 C 1.383408 0.000000 28 C 2.406880 1.397619 0.000000 29 C 2.779688 2.416972 1.396856 0.000000 30 C 2.407005 2.781842 2.408176 1.384256 0.000000 31 C 3.718442 2.453230 1.434417 2.454623 3.720812 32 H 11.907104 13.228719 13.625314 12.754027 11.378983 33 H 11.032162 12.151014 12.135512 10.985527 9.738926 34 H 7.006793 8.281892 8.728305 8.002572 6.674897 35 H 8.103059 8.952307 8.825975 7.813046 6.828234 36 H 6.245273 7.302661 7.284168 6.190128 4.904389 37 H 2.917196 4.251044 5.287979 5.305005 4.305764 38 H 1.084179 2.130291 3.383391 3.863765 3.395151 39 H 2.146451 1.083956 2.151740 3.398034 3.865781 40 H 3.863729 3.397990 2.150720 1.084056 2.146652 41 H 3.383806 3.864578 3.393964 2.147299 1.082821 42 H 8.619292 9.726611 9.745251 8.648721 7.386775 43 H 8.472798 9.678450 9.920899 9.001655 7.693891 31 32 33 34 35 31 C 0.000000 32 H 15.037003 0.000000 33 H 13.422118 4.160927 0.000000 34 H 10.120984 5.544574 5.973969 0.000000 35 H 9.946603 8.074520 6.865431 4.182758 0.000000 36 H 8.597818 6.907476 4.867266 3.977633 5.089820 37 H 6.628317 9.709337 9.734233 5.014657 7.476129 38 H 4.581658 11.753386 11.250416 6.905006 8.480605 39 H 2.669951 14.037094 13.132802 9.068121 9.872104 40 H 2.671898 13.234482 11.162933 8.610821 7.970013 41 H 4.599203 10.754564 8.849248 6.261864 6.139592 42 H 11.046820 5.195448 2.578883 4.772503 6.199102 43 H 11.274929 4.786570 3.583818 4.760516 7.277854 36 37 38 39 40 36 H 0.000000 37 H 5.545437 0.000000 38 H 6.603553 2.258612 0.000000 39 H 8.304073 4.704415 2.455941 0.000000 40 H 6.505125 6.325664 4.947777 4.291079 0.000000 41 H 4.092461 4.772724 4.285331 4.948527 2.481960 42 H 2.511374 7.501068 8.858670 10.697762 8.904779 43 H 3.212686 6.957710 8.517146 10.552164 9.430080 41 42 43 41 H 0.000000 42 H 6.559201 0.000000 43 H 7.055459 1.781329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239568 0.0639245 0.0618305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.8487761055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 = 2864.8153210117 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-89057.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(RCAM-B3LYP) = -1754.13301134 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 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=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.06D+02 5.78D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.25D+01 9.61D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 8.12D-01 1.07D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 7.94D-03 7.71D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.03D-05 5.70D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.37D-07 4.03D-05. 115 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.36D-09 3.03D-06. 29 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 4.91D-12 1.68D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.86D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 921 with 132 vectors. Isotropic polarizability for W= 0.000000 269.85 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 -- -89.00624 -24.80463 -24.78942 -19.25775 -14.52273 Alpha occ. eigenvalues -- -14.46061 -14.42491 -14.41579 -14.40644 -10.37932 Alpha occ. eigenvalues -- -10.37246 -10.36285 -10.35410 -10.35037 -10.34600 Alpha occ. eigenvalues -- -10.33139 -10.32790 -10.32432 -10.31702 -10.31178 Alpha occ. eigenvalues -- -10.30801 -10.30491 -10.30026 -10.29860 -10.29232 Alpha occ. eigenvalues -- -10.29045 -10.29030 -10.28688 -10.28003 -10.26131 Alpha occ. eigenvalues -- -8.06774 -6.03275 -6.02872 -6.02575 -1.31992 Alpha occ. eigenvalues -- -1.30985 -1.19448 -1.15735 -1.07298 -1.01352 Alpha occ. eigenvalues -- -0.99905 -0.98935 -0.96493 -0.95220 -0.93853 Alpha occ. eigenvalues -- -0.90045 -0.89217 -0.85329 -0.85210 -0.84384 Alpha occ. eigenvalues -- -0.83660 -0.80604 -0.74527 -0.73083 -0.72846 Alpha occ. eigenvalues -- -0.70926 -0.70515 -0.70065 -0.69236 -0.66276 Alpha occ. eigenvalues -- -0.64941 -0.64026 -0.63810 -0.62963 -0.62002 Alpha occ. eigenvalues -- -0.61362 -0.59629 -0.58903 -0.57519 -0.56877 Alpha occ. eigenvalues -- -0.56073 -0.55117 -0.54649 -0.54255 -0.53857 Alpha occ. eigenvalues -- -0.53000 -0.52164 -0.51635 -0.51329 -0.51147 Alpha occ. eigenvalues -- -0.50876 -0.50089 -0.49120 -0.47927 -0.47858 Alpha occ. eigenvalues -- -0.47611 -0.45956 -0.45185 -0.45022 -0.44302 Alpha occ. eigenvalues -- -0.43813 -0.42983 -0.42251 -0.41599 -0.40256 Alpha occ. eigenvalues -- -0.39475 -0.39307 -0.37166 -0.36307 -0.36018 Alpha occ. eigenvalues -- -0.35779 -0.35101 -0.34822 -0.33789 -0.33005 Alpha occ. eigenvalues -- -0.31272 -0.28995 -0.27559 Alpha virt. eigenvalues -- -0.05761 -0.02202 0.01034 0.02993 0.03504 Alpha virt. eigenvalues -- 0.05757 0.06990 0.08865 0.09002 0.09663 Alpha virt. eigenvalues -- 0.10052 0.11628 0.12490 0.14504 0.14980 Alpha virt. eigenvalues -- 0.15363 0.16397 0.16634 0.17139 0.17621 Alpha virt. eigenvalues -- 0.17925 0.18638 0.19147 0.19760 0.20477 Alpha virt. eigenvalues -- 0.20943 0.22051 0.22384 0.23845 0.24247 Alpha virt. eigenvalues -- 0.24468 0.24936 0.25680 0.26135 0.27842 Alpha virt. eigenvalues -- 0.27998 0.28984 0.29452 0.30130 0.30671 Alpha virt. eigenvalues -- 0.31872 0.33180 0.34462 0.34961 0.35578 Alpha virt. eigenvalues -- 0.36940 0.37408 0.38047 0.39715 0.40145 Alpha virt. eigenvalues -- 0.41000 0.41859 0.42925 0.44555 0.45249 Alpha virt. eigenvalues -- 0.46363 0.47145 0.48221 0.50345 0.51738 Alpha virt. eigenvalues -- 0.52436 0.53355 0.54330 0.54642 0.54933 Alpha virt. eigenvalues -- 0.55600 0.55848 0.56978 0.57392 0.57752 Alpha virt. eigenvalues -- 0.58569 0.59215 0.59609 0.59860 0.60060 Alpha virt. eigenvalues -- 0.60368 0.61009 0.61363 0.62210 0.62547 Alpha virt. eigenvalues -- 0.63269 0.63317 0.63473 0.64115 0.64896 Alpha virt. eigenvalues -- 0.65227 0.65720 0.65855 0.66838 0.67337 Alpha virt. eigenvalues -- 0.68218 0.68507 0.69626 0.70054 0.70518 Alpha virt. eigenvalues -- 0.71135 0.71735 0.72260 0.72995 0.73154 Alpha virt. eigenvalues -- 0.73397 0.74118 0.74983 0.76107 0.76231 Alpha virt. eigenvalues -- 0.76950 0.78524 0.78677 0.79526 0.80393 Alpha virt. eigenvalues -- 0.81136 0.81794 0.82346 0.82844 0.83110 Alpha virt. eigenvalues -- 0.83531 0.84503 0.84782 0.85092 0.86684 Alpha virt. eigenvalues -- 0.86791 0.87253 0.87672 0.88166 0.88587 Alpha virt. eigenvalues -- 0.89314 0.89401 0.90127 0.90268 0.91220 Alpha virt. eigenvalues -- 0.91873 0.92664 0.92940 0.93698 0.93764 Alpha virt. eigenvalues -- 0.94428 0.96044 0.96198 0.96541 0.97984 Alpha virt. eigenvalues -- 0.99039 0.99207 1.00211 1.01570 1.01940 Alpha virt. eigenvalues -- 1.03716 1.04052 1.05015 1.05608 1.05854 Alpha virt. eigenvalues -- 1.06902 1.08209 1.08682 1.09776 1.10534 Alpha virt. eigenvalues -- 1.13074 1.14823 1.16143 1.16512 1.17338 Alpha virt. eigenvalues -- 1.19987 1.20384 1.21052 1.22734 1.23886 Alpha virt. eigenvalues -- 1.24764 1.25556 1.26248 1.26523 1.28980 Alpha virt. eigenvalues -- 1.29431 1.30278 1.31082 1.31728 1.32937 Alpha virt. eigenvalues -- 1.34636 1.35910 1.37576 1.38025 1.38713 Alpha virt. eigenvalues -- 1.39712 1.40217 1.40877 1.41302 1.42248 Alpha virt. eigenvalues -- 1.43799 1.43941 1.44290 1.44890 1.46095 Alpha virt. eigenvalues -- 1.46162 1.47138 1.47820 1.48798 1.48977 Alpha virt. eigenvalues -- 1.49482 1.50947 1.51681 1.53347 1.53886 Alpha virt. eigenvalues -- 1.54903 1.56345 1.57516 1.58179 1.58626 Alpha virt. eigenvalues -- 1.59337 1.59978 1.60241 1.62268 1.62623 Alpha virt. eigenvalues -- 1.64651 1.67585 1.68966 1.70764 1.71704 Alpha virt. eigenvalues -- 1.72262 1.72961 1.74427 1.77392 1.78049 Alpha virt. eigenvalues -- 1.78370 1.79623 1.81275 1.82390 1.84044 Alpha virt. eigenvalues -- 1.84521 1.84993 1.86800 1.87014 1.87176 Alpha virt. eigenvalues -- 1.87791 1.88249 1.88849 1.89635 1.91207 Alpha virt. eigenvalues -- 1.92891 1.93205 1.94048 1.94410 1.95728 Alpha virt. eigenvalues -- 1.96470 1.98141 1.98306 1.98825 1.99885 Alpha virt. eigenvalues -- 2.00535 2.01219 2.01366 2.01863 2.03103 Alpha virt. eigenvalues -- 2.03334 2.04504 2.04604 2.05094 2.05755 Alpha virt. eigenvalues -- 2.06814 2.07318 2.07969 2.09074 2.10038 Alpha virt. eigenvalues -- 2.11154 2.12267 2.12975 2.14117 2.14969 Alpha virt. eigenvalues -- 2.16582 2.16846 2.17729 2.17856 2.18953 Alpha virt. eigenvalues -- 2.20082 2.21148 2.21729 2.23736 2.24547 Alpha virt. eigenvalues -- 2.25813 2.26504 2.27877 2.29081 2.30698 Alpha virt. eigenvalues -- 2.31796 2.33261 2.33790 2.34468 2.34637 Alpha virt. eigenvalues -- 2.35659 2.36349 2.36413 2.36971 2.39020 Alpha virt. eigenvalues -- 2.40123 2.41783 2.42008 2.43550 2.44447 Alpha virt. eigenvalues -- 2.45212 2.46135 2.46744 2.47431 2.47874 Alpha virt. eigenvalues -- 2.48981 2.50664 2.51450 2.51973 2.53339 Alpha virt. eigenvalues -- 2.53675 2.54880 2.55657 2.55795 2.56164 Alpha virt. eigenvalues -- 2.56787 2.59187 2.60007 2.60460 2.62739 Alpha virt. eigenvalues -- 2.63526 2.64408 2.65318 2.65929 2.66081 Alpha virt. eigenvalues -- 2.66293 2.67178 2.68437 2.68457 2.69408 Alpha virt. eigenvalues -- 2.69969 2.70708 2.72465 2.72993 2.73710 Alpha virt. eigenvalues -- 2.74021 2.75061 2.76215 2.76572 2.79996 Alpha virt. eigenvalues -- 2.80693 2.82781 2.84023 2.84471 2.85930 Alpha virt. eigenvalues -- 2.87233 2.89797 2.90768 2.91851 2.91875 Alpha virt. eigenvalues -- 2.92991 2.93841 2.95580 2.96949 2.99271 Alpha virt. eigenvalues -- 3.01217 3.02667 3.03805 3.08517 3.09931 Alpha virt. eigenvalues -- 3.11412 3.11821 3.12967 3.15161 3.15775 Alpha virt. eigenvalues -- 3.18751 3.22406 3.25314 3.25737 3.26790 Alpha virt. eigenvalues -- 3.31777 3.33126 3.33956 3.35972 3.43127 Alpha virt. eigenvalues -- 3.46992 3.47472 3.48653 3.51165 3.53579 Alpha virt. eigenvalues -- 3.55557 3.58670 3.58839 3.62567 3.66408 Alpha virt. eigenvalues -- 3.83635 3.91289 4.01888 4.06997 4.10422 Alpha virt. eigenvalues -- 4.12125 4.13021 4.16590 4.18542 4.20828 Alpha virt. eigenvalues -- 4.21265 4.22881 4.25273 4.27516 4.33459 Alpha virt. eigenvalues -- 4.36330 4.41320 4.42228 4.45024 4.47935 Alpha virt. eigenvalues -- 4.48465 4.49672 4.52027 4.59527 4.70111 Alpha virt. eigenvalues -- 4.74719 4.77550 4.83461 4.97658 5.18944 Alpha virt. eigenvalues -- 5.44704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.331122 -0.000010 0.000000 0.012043 -0.000228 0.000000 2 F -0.000010 9.066485 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.100774 0.000014 0.000008 -0.000095 4 O 0.012043 -0.000000 0.000014 8.154311 0.287231 -0.000017 5 H -0.000228 0.000000 0.000008 0.287231 0.340846 0.000338 6 N 0.000000 0.000000 -0.000095 -0.000017 0.000338 6.657009 7 N 0.000017 -0.000000 -0.000023 -0.024443 0.064431 -0.061613 8 N -0.000006 0.000000 -0.005023 -0.004234 -0.007189 -0.074500 9 N -0.086756 0.000000 -0.000000 0.000075 0.000002 0.000000 10 N -0.000000 0.000000 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0.000000 26 C 0.002765 0.365855 -0.032028 0.000636 0.005074 -0.000000 27 C 0.000110 -0.036400 0.374414 0.004481 0.000528 -0.000000 28 C -0.000000 0.003648 -0.038926 -0.040395 0.003632 0.000000 29 C 0.000003 0.000590 0.004427 0.375553 -0.037856 -0.000000 30 C -0.000268 0.005426 0.000647 -0.031657 0.372880 -0.000000 31 C 0.000000 -0.000238 -0.006169 -0.006421 -0.000202 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001758 34 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000089 0.002029 37 H 0.532225 0.002104 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002104 0.612369 -0.005140 0.000016 -0.000150 0.000000 39 H -0.000002 -0.005140 0.579036 -0.000152 0.000015 0.000000 40 H 0.000000 0.000016 -0.000152 0.578026 -0.004751 -0.000000 41 H -0.000011 -0.000150 0.000015 -0.004751 0.562888 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.548939 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.023563 43 1 S 0.000064 2 F -0.000000 3 F 0.000346 4 O 0.000079 5 H 0.000197 6 N -0.000168 7 N -0.000037 8 N -0.041403 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.001607 13 C 0.375762 14 C -0.040291 15 C 0.005851 16 C -0.000084 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000101 21 C -0.003854 22 C -0.000070 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000002 33 H -0.000041 34 H -0.000010 35 H -0.000000 36 H 0.000734 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.023563 43 H 0.564872 Mulliken charges: 1 1 S 0.298524 2 F -0.281990 3 F -0.284742 4 O -0.560288 5 H 0.347205 6 N -0.448199 7 N -0.320993 8 N -0.248151 9 N -0.473019 10 N -0.446571 11 C 0.231210 12 C 0.283957 13 C -0.072557 14 C 0.311920 15 C -0.097887 16 C -0.123431 17 C 0.324085 18 C -0.139309 19 C -0.091895 20 C 0.310960 21 C -0.146391 22 C 0.110085 23 C -0.349979 24 C 0.264419 25 C 0.093666 26 C -0.127967 27 C -0.091564 28 C 0.094566 29 C -0.086440 30 C -0.118383 31 C 0.212236 32 H 0.132854 33 H 0.149717 34 H 0.141431 35 H 0.132151 36 H 0.157917 37 H 0.142287 38 H 0.095259 39 H 0.120646 40 H 0.121315 41 H 0.129217 42 H 0.144361 43 H 0.159765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298524 2 F -0.281990 3 F -0.284742 4 O -0.213083 6 N -0.448199 7 N -0.320993 8 N -0.248151 9 N -0.473019 10 N -0.446571 11 C 0.364064 12 C 0.433674 13 C 0.231569 14 C 0.311920 15 C -0.097887 16 C 0.018000 17 C 0.324085 18 C -0.007158 19 C -0.091895 20 C 0.310960 21 C 0.011526 22 C 0.110085 23 C -0.207692 24 C 0.264419 25 C 0.093666 26 C -0.032708 27 C 0.029082 28 C 0.094566 29 C 0.034875 30 C 0.010834 31 C 0.212236 APT charges: 1 1 S -0.022192 2 F -0.507422 3 F -0.595945 4 O -0.803665 5 H 0.495132 6 N -0.522912 7 N -0.372079 8 N -0.342313 9 N -0.515623 10 N -0.407728 11 C 0.298569 12 C 0.372213 13 C 0.320742 14 C 0.751895 15 C -0.455608 16 C -0.132877 17 C 0.459815 18 C 0.339102 19 C -0.640699 20 C 0.898229 21 C 0.061376 22 C 0.365920 23 C -0.082977 24 C 0.130176 25 C 0.254874 26 C -0.154342 27 C 0.030402 28 C -0.044427 29 C 0.062736 30 C -0.173096 31 C 0.273068 32 H 0.069877 33 H 0.108278 34 H 0.131596 35 H 0.009608 36 H -0.001319 37 H 0.090666 38 H 0.045612 39 H 0.048864 40 H 0.049457 41 H 0.087715 42 H 0.046470 43 H -0.027169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.022192 2 F -0.507422 3 F -0.595945 4 O -0.308532 6 N -0.522912 7 N -0.372079 8 N -0.342313 9 N -0.515623 10 N -0.407728 11 C 0.368446 12 C 0.480491 13 C 0.340043 14 C 0.751895 15 C -0.455608 16 C -0.001281 17 C 0.459815 18 C 0.348710 19 C -0.640699 20 C 0.898229 21 C 0.060057 22 C 0.365920 23 C 0.007689 24 C 0.130176 25 C 0.254874 26 C -0.108730 27 C 0.079267 28 C -0.044427 29 C 0.112193 30 C -0.085381 31 C 0.273068 Electronic spatial extent (au): = 99926.3316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6314 Y= -3.3846 Z= -2.8948 Tot= 5.1729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.9264 YY= -223.9382 ZZ= -282.0370 XY= 21.9728 XZ= 25.6397 YZ= -58.4158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 61.3741 YY= -1.6377 ZZ= -59.7364 XY= 21.9728 XZ= 25.6397 YZ= -58.4158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -978.6353 YYY= -4529.6821 ZZZ= -5909.7902 XYY= -185.1099 XXY= -1199.4326 XXZ= -1105.5208 XZZ= -164.3301 YZZ= -2694.1241 YYZ= -1920.5933 XYZ= 250.8133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7606.8219 YYYY= -68241.9310 ZZZZ= -109387.9255 XXXY= -6972.4598 XXXZ= -4036.5722 YYYX= -6555.2370 YYYZ= -35340.8951 ZZZX= -2556.7601 ZZZY= -53757.6354 XXYY= -10666.1410 XXZZ= -12257.3097 YYZZ= -36224.6997 XXYZ= -8337.3107 YYXZ= 690.4818 ZZXY= -443.2750 N-N= 2.864815321012D+03 E-N=-9.835912975204D+03 KE= 1.741422024619D+03 Exact polarizability: 198.888 -1.798 252.137 -61.338 20.531 358.535 Approx polarizability: 263.629 16.257 369.101 -44.709 23.038 369.799 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 --- -2.3551 -0.7557 0.0009 0.0012 0.0021 1.2731 Low frequencies --- 12.1864 16.7645 30.3247 Diagonal vibrational polarizability: 163.5971684 98.7600938 44.7413909 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 -- 12.1850 16.7624 30.3246 Red. masses -- 8.8842 3.9697 9.3718 Frc consts -- 0.0008 0.0007 0.0051 IR Inten -- 0.6754 0.0680 0.6846 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.07 0.04 -0.05 0.02 -0.01 0.02 0.03 -0.04 2 9 -0.01 0.11 0.22 0.01 0.03 -0.06 -0.14 0.10 0.27 3 9 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.12 -0.01 -0.25 4 8 -0.01 -0.02 -0.04 -0.03 0.00 0.00 -0.01 0.04 -0.03 5 1 -0.05 -0.01 -0.05 -0.02 -0.00 0.01 0.06 0.01 -0.00 6 7 -0.13 0.01 -0.08 0.03 -0.03 0.02 0.23 -0.19 0.00 7 7 -0.10 -0.00 -0.08 0.00 -0.02 0.02 0.17 -0.10 0.06 8 7 -0.05 -0.03 -0.08 0.01 -0.02 0.02 0.06 -0.03 0.01 9 7 0.07 -0.03 -0.00 -0.01 0.01 0.00 -0.03 0.04 -0.04 10 7 -0.24 0.08 -0.14 0.03 -0.04 0.03 0.01 -0.08 0.02 11 6 -0.14 0.02 -0.09 0.02 -0.02 0.02 0.26 -0.19 0.06 12 6 -0.07 -0.02 -0.08 0.02 -0.03 0.02 0.10 -0.09 -0.03 13 6 0.02 -0.06 -0.08 -0.01 -0.01 0.02 -0.02 0.07 -0.01 14 6 0.03 -0.03 -0.02 -0.02 0.00 0.00 -0.03 0.05 -0.04 15 6 0.05 -0.00 0.04 -0.01 0.01 -0.01 -0.03 0.03 -0.05 16 6 0.02 0.04 0.10 -0.01 0.02 -0.02 -0.06 0.05 0.03 17 6 0.02 0.07 0.17 0.01 0.03 -0.04 -0.10 0.07 0.16 18 6 0.06 0.06 0.19 0.02 0.02 -0.05 -0.07 0.07 0.19 19 6 0.07 0.03 0.13 0.02 0.01 -0.03 -0.07 0.04 0.06 20 6 0.06 0.00 0.06 0.01 0.01 -0.01 -0.06 0.03 -0.07 21 6 0.09 -0.05 0.01 -0.02 0.01 -0.00 -0.03 0.06 -0.04 22 6 0.10 -0.05 0.01 -0.03 0.01 -0.01 -0.02 0.05 -0.04 23 6 0.12 -0.06 0.02 -0.03 0.02 -0.00 0.02 0.02 -0.04 24 6 0.08 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.04 25 6 0.02 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.03 26 6 0.09 -0.03 0.01 0.22 -0.07 0.09 -0.01 -0.01 -0.04 27 6 0.02 -0.00 -0.02 0.23 -0.08 0.10 -0.01 -0.03 -0.03 28 6 -0.11 0.03 -0.08 0.02 -0.02 0.02 -0.00 -0.04 -0.01 29 6 -0.17 0.05 -0.11 -0.20 0.05 -0.06 -0.00 -0.02 0.00 30 6 -0.10 0.02 -0.08 -0.20 0.06 -0.07 -0.01 -0.00 -0.01 31 6 -0.18 0.06 -0.11 0.02 -0.03 0.03 0.01 -0.06 0.00 32 1 -0.19 0.04 -0.09 0.02 -0.02 0.02 0.36 -0.27 0.09 33 1 -0.03 -0.03 -0.08 0.03 -0.03 0.02 0.04 -0.05 -0.07 34 1 -0.00 0.04 0.09 -0.02 0.02 -0.02 -0.06 0.04 0.01 35 1 0.10 0.08 0.25 0.02 0.03 -0.06 -0.03 0.07 0.30 36 1 0.13 -0.07 0.01 -0.02 0.00 -0.00 -0.03 0.06 -0.04 37 1 0.13 -0.06 0.03 -0.06 0.03 -0.01 0.04 0.00 -0.04 38 1 0.19 -0.06 0.05 0.41 -0.12 0.16 -0.02 -0.01 -0.06 39 1 0.07 -0.01 0.00 0.40 -0.13 0.17 -0.01 -0.04 -0.04 40 1 -0.27 0.08 -0.15 -0.36 0.09 -0.12 0.00 -0.03 0.02 41 1 -0.15 0.03 -0.10 -0.36 0.11 -0.13 -0.01 0.01 0.00 42 1 0.05 -0.07 -0.07 -0.00 -0.02 0.02 -0.08 0.11 -0.06 43 1 0.02 -0.08 -0.12 -0.02 -0.02 0.03 -0.01 0.13 0.08 4 5 6 A A A Frequencies -- 37.5467 50.8727 56.5483 Red. masses -- 8.4419 6.5446 8.0306 Frc consts -- 0.0070 0.0100 0.0151 IR Inten -- 1.0907 0.5156 1.2463 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.08 -0.03 0.09 -0.03 0.07 0.01 -0.08 0.01 2 9 -0.04 -0.03 0.09 -0.06 0.05 -0.02 -0.04 0.11 -0.15 3 9 -0.05 -0.03 0.04 -0.00 -0.09 -0.09 -0.02 0.07 0.16 4 8 0.00 -0.07 -0.08 -0.10 0.00 -0.02 -0.12 0.04 -0.09 5 1 -0.01 -0.01 -0.10 -0.18 0.04 -0.05 -0.01 0.01 -0.05 6 7 0.20 0.19 0.06 0.25 0.01 0.04 0.01 -0.02 0.02 7 7 0.01 0.13 -0.08 -0.23 0.12 -0.07 0.19 -0.10 0.04 8 7 0.05 0.06 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.02 9 7 -0.03 -0.10 -0.03 -0.02 0.02 0.01 0.01 -0.08 0.02 10 7 0.17 0.21 -0.08 -0.11 -0.00 0.00 -0.12 0.20 -0.14 11 6 0.10 0.21 -0.05 -0.05 0.12 -0.05 0.20 -0.10 0.04 12 6 0.16 0.10 0.11 0.26 -0.07 0.08 -0.12 0.04 0.01 13 6 -0.00 -0.03 0.03 -0.06 -0.05 0.01 -0.08 0.01 0.01 14 6 -0.01 -0.08 -0.02 -0.08 -0.01 -0.02 -0.10 0.02 -0.03 15 6 -0.01 -0.08 0.00 -0.06 0.01 -0.01 -0.09 0.05 0.01 16 6 -0.02 -0.07 -0.00 -0.07 0.03 0.02 -0.08 0.07 -0.03 17 6 -0.04 -0.04 0.08 -0.04 0.03 -0.05 -0.05 0.09 -0.08 18 6 -0.03 -0.05 0.17 -0.00 0.04 -0.15 -0.04 0.08 -0.06 19 6 -0.04 -0.05 0.15 0.01 -0.00 -0.16 -0.04 0.08 0.01 20 6 -0.03 -0.05 0.06 -0.02 -0.02 -0.08 -0.06 0.06 0.06 21 6 -0.02 -0.12 -0.01 -0.05 0.01 -0.01 -0.08 -0.02 -0.01 22 6 -0.05 -0.11 -0.02 -0.02 0.01 0.01 -0.04 -0.06 -0.01 23 6 -0.12 -0.05 -0.03 0.13 -0.04 0.08 0.11 -0.12 0.06 24 6 -0.07 -0.07 -0.03 0.06 -0.01 0.05 0.09 -0.11 0.05 25 6 -0.04 -0.02 -0.04 0.05 -0.01 0.05 0.11 -0.10 0.05 26 6 0.00 0.02 0.02 0.03 -0.01 0.04 0.09 -0.06 0.07 27 6 0.05 0.07 0.01 0.00 -0.01 0.03 0.06 -0.00 0.04 28 6 0.05 0.08 -0.06 -0.00 -0.01 0.03 0.05 0.01 -0.01 29 6 0.01 0.04 -0.12 0.03 -0.01 0.05 0.10 -0.04 -0.02 30 6 -0.03 -0.01 -0.11 0.06 -0.02 0.06 0.14 -0.09 0.01 31 6 0.11 0.14 -0.07 -0.05 -0.01 0.02 -0.04 0.10 -0.08 32 1 0.10 0.28 -0.12 -0.15 0.22 -0.10 0.34 -0.17 0.05 33 1 0.21 0.06 0.20 0.47 -0.17 0.14 -0.29 0.11 -0.00 34 1 -0.01 -0.08 -0.06 -0.11 0.05 0.10 -0.10 0.08 -0.04 35 1 -0.03 -0.07 0.24 0.01 0.08 -0.21 -0.06 0.09 -0.11 36 1 -0.02 -0.13 0.02 -0.03 0.01 -0.03 -0.07 -0.04 0.00 37 1 -0.16 -0.03 -0.03 0.20 -0.07 0.12 0.16 -0.15 0.09 38 1 0.00 0.01 0.07 0.02 -0.01 0.03 0.08 -0.06 0.10 39 1 0.08 0.10 0.05 -0.03 -0.01 0.01 0.02 0.04 0.05 40 1 0.02 0.05 -0.17 0.03 -0.02 0.06 0.11 -0.03 -0.06 41 1 -0.06 -0.04 -0.15 0.08 -0.02 0.07 0.16 -0.13 0.00 42 1 -0.02 -0.04 0.10 -0.02 -0.07 0.04 -0.08 0.01 0.03 43 1 -0.01 -0.05 0.01 -0.10 -0.08 0.02 -0.10 0.01 0.04 7 8 9 A A A Frequencies -- 57.5992 91.9421 97.8056 Red. masses -- 10.9036 7.5556 8.2598 Frc consts -- 0.0213 0.0376 0.0466 IR Inten -- 0.4289 1.6437 1.8470 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 -0.14 0.10 0.02 -0.00 -0.09 -0.03 -0.00 -0.03 2 9 -0.01 0.08 -0.04 0.04 0.01 -0.05 -0.08 0.02 0.27 3 9 0.03 0.02 0.08 -0.04 0.04 -0.15 0.09 -0.14 -0.12 4 8 -0.06 0.02 -0.02 0.09 0.08 0.15 -0.01 -0.00 0.01 5 1 -0.02 0.01 -0.01 0.05 0.07 0.14 0.05 -0.02 0.03 6 7 -0.02 -0.01 0.02 -0.07 -0.11 0.06 -0.18 0.18 0.07 7 7 0.03 -0.03 0.03 -0.17 0.06 0.17 0.17 -0.02 0.06 8 7 -0.01 -0.01 0.02 0.02 0.02 0.09 0.07 0.01 0.08 9 7 -0.22 0.03 -0.08 -0.05 -0.05 0.02 -0.02 -0.02 0.00 10 7 0.39 -0.03 0.10 0.08 0.22 -0.15 0.00 0.07 -0.05 11 6 0.03 -0.03 0.03 -0.22 -0.02 0.15 0.01 0.09 0.05 12 6 -0.04 0.00 0.02 0.07 -0.08 0.03 -0.14 0.13 0.09 13 6 -0.03 -0.00 0.02 0.04 0.11 0.09 0.02 -0.03 0.08 14 6 -0.04 0.01 0.00 0.05 0.10 0.09 -0.00 -0.01 0.02 15 6 -0.03 0.04 0.02 0.03 0.05 -0.00 0.01 0.01 -0.00 16 6 -0.03 0.05 0.02 0.04 0.03 -0.04 -0.03 0.03 0.11 17 6 -0.00 0.06 -0.03 0.02 0.02 -0.01 -0.01 0.01 0.03 18 6 0.02 0.06 -0.07 -0.01 0.03 0.05 0.07 0.02 -0.25 19 6 0.03 0.05 -0.04 -0.01 0.03 0.04 0.09 -0.04 -0.33 20 6 0.00 0.03 0.02 0.01 0.05 -0.02 0.05 -0.05 -0.15 21 6 -0.03 0.00 0.01 -0.03 0.10 0.05 -0.01 0.01 0.01 22 6 -0.04 -0.02 -0.01 -0.03 0.02 -0.01 -0.03 -0.00 -0.01 23 6 0.14 -0.12 0.05 0.01 -0.10 -0.07 -0.03 -0.03 -0.02 24 6 -0.12 -0.02 -0.05 -0.02 -0.12 -0.02 -0.02 -0.04 -0.00 25 6 -0.20 0.02 -0.09 -0.01 -0.13 -0.01 -0.00 -0.05 0.00 26 6 -0.19 0.03 -0.06 -0.00 -0.11 0.02 0.00 -0.04 0.01 27 6 -0.10 0.03 -0.04 0.01 -0.06 0.01 0.01 -0.03 0.01 28 6 -0.04 0.02 -0.04 0.03 -0.05 -0.04 0.02 -0.02 -0.00 29 6 -0.13 0.03 -0.09 0.03 -0.09 -0.07 0.02 -0.04 -0.01 30 6 -0.21 0.02 -0.11 0.01 -0.13 -0.05 0.01 -0.05 -0.01 31 6 0.17 -0.01 0.03 0.04 0.05 -0.09 0.01 0.01 -0.02 32 1 0.06 -0.05 0.03 -0.36 -0.02 0.20 0.04 0.09 0.04 33 1 -0.09 0.02 0.01 0.21 -0.12 -0.03 -0.26 0.17 0.11 34 1 -0.06 0.06 0.07 0.07 0.02 -0.09 -0.10 0.07 0.31 35 1 0.02 0.08 -0.12 -0.01 0.00 0.08 0.11 0.13 -0.37 36 1 -0.03 -0.01 0.02 -0.10 0.13 0.09 0.00 -0.01 0.02 37 1 0.28 -0.19 0.10 0.04 -0.14 -0.10 -0.03 -0.03 -0.03 38 1 -0.22 0.04 -0.06 -0.02 -0.11 0.04 -0.00 -0.04 0.02 39 1 -0.06 0.04 -0.01 0.01 -0.03 0.03 0.01 -0.02 0.02 40 1 -0.10 0.02 -0.10 0.03 -0.09 -0.10 0.02 -0.03 -0.02 41 1 -0.24 0.02 -0.14 0.00 -0.16 -0.08 0.01 -0.05 -0.01 42 1 -0.01 -0.01 0.03 0.00 0.15 0.01 0.05 -0.05 0.12 43 1 -0.05 -0.02 0.03 0.07 0.17 0.14 -0.02 -0.06 0.08 10 11 12 A A A Frequencies -- 105.7289 130.6286 147.9616 Red. masses -- 8.2862 9.6303 9.5365 Frc consts -- 0.0546 0.0968 0.1230 IR Inten -- 1.3317 4.5099 4.2210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.07 0.04 -0.01 -0.04 -0.05 0.02 -0.05 2 9 -0.02 -0.13 0.18 -0.09 -0.03 0.16 -0.03 0.03 -0.07 3 9 0.04 0.11 0.28 0.05 0.12 0.29 -0.07 -0.04 -0.03 4 8 -0.02 0.08 -0.00 -0.02 -0.01 0.03 -0.06 0.02 -0.01 5 1 -0.06 0.09 -0.02 -0.00 -0.03 0.04 -0.03 0.01 0.00 6 7 0.16 -0.15 -0.07 -0.06 -0.02 0.11 -0.07 0.03 0.10 7 7 -0.10 0.02 -0.03 -0.05 -0.03 0.11 0.02 -0.02 0.10 8 7 -0.08 0.03 -0.07 0.09 -0.09 0.12 0.08 -0.05 0.10 9 7 0.11 -0.05 0.07 -0.14 0.09 -0.15 0.31 -0.12 0.10 10 7 0.10 0.08 -0.04 -0.18 -0.22 -0.07 0.18 -0.28 0.09 11 6 0.04 -0.09 -0.04 -0.13 0.01 0.11 -0.07 0.03 0.09 12 6 0.08 -0.08 -0.09 0.08 -0.08 0.12 0.02 -0.02 0.11 13 6 -0.02 0.05 -0.07 0.02 -0.05 0.10 -0.01 -0.02 0.08 14 6 0.00 0.07 0.01 -0.01 -0.01 -0.00 -0.04 0.01 -0.00 15 6 -0.02 0.09 0.12 -0.02 -0.02 -0.10 -0.05 0.01 0.04 16 6 -0.01 0.05 0.20 -0.01 -0.04 -0.09 -0.06 0.03 0.04 17 6 -0.02 -0.04 0.05 -0.05 -0.03 0.00 -0.05 0.03 -0.01 18 6 -0.04 -0.02 -0.20 -0.03 -0.04 0.01 -0.05 0.03 -0.02 19 6 -0.04 0.02 -0.17 -0.04 0.02 -0.01 -0.05 0.01 0.01 20 6 -0.04 0.07 0.06 -0.03 0.01 0.01 -0.06 0.01 0.02 21 6 0.08 0.03 0.06 -0.07 0.03 -0.07 0.01 -0.00 0.01 22 6 0.10 -0.01 0.04 -0.09 0.04 -0.11 0.12 -0.05 0.03 23 6 -0.08 0.01 -0.08 0.04 0.02 -0.05 0.10 -0.03 0.02 24 6 0.01 -0.04 -0.01 -0.05 0.07 -0.11 0.25 -0.09 0.07 25 6 -0.02 -0.05 -0.01 0.04 0.08 -0.11 0.15 -0.01 -0.00 26 6 -0.03 -0.04 -0.01 0.09 0.06 -0.09 0.02 0.05 -0.05 27 6 -0.04 -0.03 -0.02 0.15 0.04 -0.08 -0.13 0.13 -0.13 28 6 -0.03 -0.02 -0.03 0.16 0.04 -0.08 -0.16 0.14 -0.18 29 6 -0.04 -0.03 -0.04 0.16 0.05 -0.07 -0.12 0.11 -0.18 30 6 -0.04 -0.04 -0.03 0.10 0.06 -0.10 0.04 0.03 -0.10 31 6 0.02 0.01 -0.03 0.04 -0.04 -0.08 -0.03 0.02 -0.09 32 1 0.06 -0.12 -0.01 -0.25 0.07 0.10 -0.14 0.06 0.09 33 1 0.14 -0.09 -0.12 0.16 -0.12 0.13 0.06 -0.04 0.12 34 1 -0.02 0.07 0.37 -0.00 -0.03 -0.06 -0.07 0.03 0.03 35 1 -0.07 0.02 -0.37 -0.03 -0.06 0.06 -0.06 0.04 -0.07 36 1 0.11 0.01 0.06 -0.11 0.05 -0.07 0.03 -0.01 -0.01 37 1 -0.18 0.04 -0.15 0.12 -0.01 0.01 0.01 0.02 -0.02 38 1 -0.02 -0.04 -0.01 0.06 0.07 -0.11 0.07 0.03 -0.00 39 1 -0.03 -0.02 -0.01 0.16 0.05 -0.07 -0.18 0.17 -0.13 40 1 -0.04 -0.03 -0.05 0.18 0.04 -0.06 -0.16 0.13 -0.22 41 1 -0.03 -0.05 -0.04 0.08 0.06 -0.11 0.10 -0.01 -0.09 42 1 0.01 0.05 -0.09 0.02 -0.05 0.10 -0.02 -0.01 0.08 43 1 -0.02 0.04 -0.09 -0.03 -0.06 0.17 -0.05 -0.01 0.16 13 14 15 A A A Frequencies -- 160.4659 177.5612 192.0756 Red. masses -- 7.8890 7.9095 9.4084 Frc consts -- 0.1197 0.1469 0.2045 IR Inten -- 5.9158 1.1207 1.2397 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 -0.04 0.10 0.04 -0.01 0.09 0.09 -0.04 2 9 -0.07 -0.01 0.04 0.10 -0.11 -0.14 -0.10 0.18 -0.12 3 9 0.03 0.04 0.13 -0.11 -0.04 -0.11 -0.00 -0.26 0.12 4 8 -0.07 -0.03 -0.03 -0.19 0.05 -0.11 0.10 -0.10 0.30 5 1 -0.06 -0.06 -0.02 -0.16 0.06 -0.10 -0.01 -0.16 0.29 6 7 -0.04 0.07 0.05 -0.05 0.08 0.08 0.08 0.01 0.02 7 7 0.05 -0.08 -0.04 0.05 -0.09 -0.02 -0.05 0.05 0.01 8 7 0.10 -0.13 0.03 0.09 -0.14 0.06 -0.18 0.11 -0.00 9 7 0.07 0.11 0.00 0.03 0.04 0.01 0.07 0.06 0.03 10 7 0.20 0.28 -0.05 -0.07 0.05 -0.10 0.01 0.00 -0.12 11 6 -0.03 0.04 -0.03 -0.02 0.04 -0.00 0.11 -0.01 0.01 12 6 0.04 -0.04 0.08 0.02 -0.04 0.12 -0.10 0.08 0.01 13 6 0.02 -0.14 0.02 -0.02 -0.12 0.04 -0.07 0.02 -0.00 14 6 -0.03 -0.04 -0.05 -0.05 -0.00 -0.02 -0.02 -0.03 0.09 15 6 -0.01 -0.04 -0.13 -0.01 0.09 0.18 -0.11 -0.13 0.04 16 6 -0.01 -0.05 -0.14 -0.02 0.07 0.24 -0.15 -0.07 0.06 17 6 -0.04 -0.03 -0.02 0.00 0.00 0.07 -0.07 0.01 0.01 18 6 -0.03 -0.04 0.07 -0.07 0.03 0.01 0.02 -0.00 0.02 19 6 -0.03 -0.01 0.03 -0.07 0.02 0.06 0.04 -0.06 0.05 20 6 -0.02 -0.02 -0.04 -0.05 0.05 0.08 -0.05 -0.17 0.03 21 6 -0.03 0.05 -0.09 0.13 -0.01 0.06 0.02 0.06 0.04 22 6 0.01 0.12 -0.03 0.13 0.02 0.05 0.11 0.06 0.05 23 6 0.13 0.07 -0.01 -0.11 0.09 -0.11 -0.03 0.09 -0.10 24 6 0.12 0.07 0.01 -0.09 0.07 -0.07 -0.00 0.06 -0.05 25 6 0.05 -0.01 0.03 -0.08 0.04 -0.07 -0.01 0.03 -0.07 26 6 0.00 -0.07 -0.04 -0.01 -0.00 -0.07 0.02 -0.02 -0.10 27 6 -0.10 -0.14 -0.04 0.09 -0.06 -0.02 0.05 -0.05 -0.08 28 6 -0.16 -0.15 0.04 0.12 -0.07 0.01 0.06 -0.06 -0.06 29 6 -0.14 -0.09 0.10 0.07 -0.04 0.02 0.04 -0.02 -0.04 30 6 -0.03 -0.01 0.10 -0.02 0.02 -0.03 0.01 0.02 -0.06 31 6 -0.06 -0.06 0.03 0.06 -0.05 -0.02 0.04 -0.06 -0.08 32 1 -0.08 0.12 -0.08 -0.06 0.12 -0.06 0.25 -0.06 0.01 33 1 0.05 -0.07 0.15 0.02 -0.06 0.19 -0.18 0.11 0.02 34 1 0.01 -0.06 -0.19 -0.00 0.07 0.25 -0.22 -0.06 0.07 35 1 -0.01 -0.08 0.20 -0.10 0.03 -0.08 0.04 0.04 -0.01 36 1 -0.01 0.08 -0.17 0.26 -0.10 0.03 -0.04 0.15 -0.05 37 1 0.16 0.05 -0.00 -0.20 0.12 -0.16 -0.09 0.10 -0.14 38 1 0.05 -0.07 -0.10 -0.02 0.01 -0.10 0.03 -0.01 -0.13 39 1 -0.13 -0.20 -0.10 0.12 -0.08 -0.01 0.06 -0.07 -0.08 40 1 -0.19 -0.09 0.16 0.09 -0.05 0.05 0.04 -0.03 -0.00 41 1 -0.01 0.05 0.16 -0.05 0.04 -0.04 -0.00 0.03 -0.06 42 1 0.06 -0.16 0.04 0.03 -0.14 0.04 -0.03 -0.01 0.06 43 1 -0.06 -0.18 0.07 -0.11 -0.16 0.11 -0.05 -0.03 -0.11 16 17 18 A A A Frequencies -- 211.0746 232.6559 262.0681 Red. masses -- 6.5160 7.3243 8.5952 Frc consts -- 0.1710 0.2336 0.3478 IR Inten -- 0.6837 1.7988 4.3150 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 0.06 -0.09 -0.08 0.12 -0.02 -0.11 0.11 2 9 -0.11 0.14 -0.03 0.08 -0.06 0.02 -0.06 0.07 0.06 3 9 -0.06 -0.07 0.07 0.02 0.04 -0.06 -0.08 0.27 -0.09 4 8 0.17 -0.01 -0.13 -0.07 -0.03 -0.07 0.08 -0.05 0.31 5 1 0.25 0.05 -0.13 -0.00 0.02 -0.07 -0.11 -0.18 0.31 6 7 -0.09 -0.05 -0.05 0.03 -0.06 0.05 0.03 0.09 0.04 7 7 0.06 0.05 0.09 -0.09 0.08 0.12 -0.01 -0.11 -0.13 8 7 0.23 0.03 0.00 -0.14 0.13 0.05 -0.04 -0.15 -0.01 9 7 0.10 -0.05 -0.02 -0.00 0.04 -0.10 0.15 -0.10 0.04 10 7 -0.02 0.09 -0.00 0.12 0.06 -0.13 -0.02 0.02 -0.06 11 6 -0.13 -0.00 0.06 0.02 -0.04 0.11 0.05 0.04 -0.11 12 6 0.14 -0.03 -0.09 -0.07 0.05 0.02 -0.03 -0.05 0.10 13 6 0.08 0.13 -0.01 -0.07 0.06 0.05 0.01 -0.09 -0.02 14 6 0.05 0.01 -0.08 -0.03 -0.06 0.01 0.05 0.00 0.07 15 6 -0.07 -0.05 0.00 0.03 0.02 0.03 0.04 0.02 -0.07 16 6 -0.10 -0.01 0.00 0.05 0.02 0.06 0.03 0.04 -0.14 17 6 -0.06 0.03 -0.04 0.05 0.00 0.03 0.00 0.04 -0.10 18 6 -0.03 0.03 -0.09 0.03 0.01 -0.01 -0.05 0.05 -0.13 19 6 -0.03 0.01 -0.00 0.04 0.00 0.00 -0.05 0.05 -0.01 20 6 -0.07 -0.04 0.04 0.05 0.02 0.02 -0.02 0.09 -0.03 21 6 0.03 -0.09 -0.04 -0.01 -0.09 0.00 0.00 0.01 0.02 22 6 0.10 -0.11 0.01 -0.06 -0.07 -0.05 0.10 -0.12 0.04 23 6 -0.11 0.06 -0.00 0.01 0.07 0.12 -0.12 0.04 0.03 24 6 -0.02 0.05 -0.02 0.06 0.12 -0.02 0.01 0.01 0.01 25 6 -0.03 0.07 -0.02 0.11 0.13 -0.06 -0.03 0.06 -0.04 26 6 -0.01 0.03 -0.04 0.12 0.01 -0.17 -0.02 0.02 -0.07 27 6 0.01 -0.04 0.00 0.00 -0.12 -0.16 0.02 -0.04 -0.04 28 6 0.01 -0.06 0.07 -0.07 -0.13 -0.08 0.05 -0.06 0.00 29 6 -0.01 -0.01 0.09 -0.03 -0.02 0.03 0.01 -0.01 0.01 30 6 -0.04 0.06 0.04 0.08 0.11 0.01 -0.04 0.05 -0.02 31 6 -0.00 -0.04 0.06 -0.05 -0.15 -0.09 0.04 -0.06 -0.01 32 1 -0.31 -0.00 0.13 0.09 -0.11 0.16 0.10 0.12 -0.20 33 1 0.25 -0.05 -0.19 -0.10 0.08 -0.04 -0.06 -0.06 0.23 34 1 -0.14 -0.00 0.04 0.05 0.03 0.08 0.02 0.04 -0.11 35 1 -0.06 0.05 -0.20 0.03 0.02 -0.05 -0.09 0.03 -0.21 36 1 -0.01 -0.05 -0.04 0.04 -0.16 0.06 -0.08 0.06 0.04 37 1 -0.21 0.13 -0.01 0.02 0.13 0.22 -0.25 0.12 0.02 38 1 0.01 0.03 -0.07 0.20 0.02 -0.27 -0.01 0.03 -0.11 39 1 0.03 -0.09 -0.03 -0.01 -0.20 -0.23 0.03 -0.06 -0.05 40 1 -0.02 -0.02 0.13 -0.09 -0.03 0.17 -0.00 -0.01 0.06 41 1 -0.05 0.11 0.07 0.09 0.18 0.08 -0.05 0.08 -0.02 42 1 -0.02 0.17 -0.04 -0.15 0.08 0.10 0.02 -0.06 -0.13 43 1 0.09 0.21 0.11 0.02 0.09 -0.02 0.04 -0.04 0.02 19 20 21 A A A Frequencies -- 265.5423 290.9664 306.1531 Red. masses -- 7.7888 6.9558 6.5633 Frc consts -- 0.3236 0.3470 0.3624 IR Inten -- 1.4723 0.1408 8.3162 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.01 -0.04 -0.14 0.05 0.03 0.01 0.00 0.18 2 9 -0.04 0.01 0.05 0.02 -0.03 -0.00 -0.05 -0.02 -0.03 3 9 0.07 0.09 -0.03 0.01 -0.07 0.02 0.11 -0.05 0.03 4 8 -0.15 -0.03 -0.16 -0.01 0.05 0.02 -0.14 0.15 0.01 5 1 -0.02 0.03 -0.15 -0.02 0.04 0.02 -0.12 0.10 0.04 6 7 0.03 -0.06 0.08 -0.02 0.00 -0.04 -0.03 -0.00 -0.07 7 7 -0.10 0.08 0.13 0.04 -0.00 -0.02 0.06 0.01 -0.01 8 7 -0.15 0.12 0.07 0.06 -0.01 -0.03 0.10 0.02 -0.04 9 7 0.23 -0.08 0.10 0.07 -0.01 0.06 0.02 0.00 0.12 10 7 -0.11 0.04 0.03 -0.12 0.02 -0.13 0.05 -0.08 -0.11 11 6 0.02 -0.04 0.13 -0.01 0.00 -0.03 -0.02 0.00 -0.02 12 6 -0.08 0.06 0.05 0.03 -0.01 -0.05 0.05 0.01 -0.08 13 6 -0.08 0.02 0.06 0.03 0.01 -0.01 0.02 0.02 -0.02 14 6 -0.06 -0.06 -0.04 0.01 0.05 0.01 -0.03 0.12 -0.00 15 6 0.03 -0.04 -0.12 -0.01 0.02 0.02 -0.02 0.04 -0.02 16 6 0.05 -0.04 -0.20 0.00 0.00 0.02 0.01 -0.02 -0.12 17 6 0.00 -0.03 -0.06 0.00 -0.00 0.02 -0.05 -0.03 0.01 18 6 0.03 -0.05 0.05 0.00 0.00 0.02 0.00 -0.05 0.17 19 6 0.03 -0.06 -0.05 0.00 0.01 0.00 0.00 -0.08 -0.14 20 6 0.06 -0.02 -0.09 -0.00 -0.00 0.01 0.05 0.00 -0.09 21 6 0.02 -0.05 -0.04 -0.04 0.04 0.01 -0.06 0.08 0.04 22 6 0.17 -0.04 0.05 -0.06 0.03 0.01 0.03 0.01 0.11 23 6 -0.05 0.02 -0.09 0.26 -0.09 0.19 -0.19 0.07 0.06 24 6 0.04 -0.03 0.00 0.15 -0.03 0.09 -0.07 0.02 0.06 25 6 -0.11 0.01 -0.03 -0.10 0.04 -0.04 -0.02 -0.04 0.04 26 6 -0.12 0.04 -0.00 -0.20 0.04 -0.11 0.02 -0.08 0.02 27 6 0.02 0.02 0.05 0.02 -0.04 -0.03 -0.00 -0.03 -0.02 28 6 0.12 -0.00 0.10 0.22 -0.09 0.03 -0.01 -0.02 -0.12 29 6 0.01 -0.00 0.03 -0.01 -0.00 -0.03 0.04 -0.02 -0.08 30 6 -0.13 0.01 -0.03 -0.18 0.07 -0.11 0.04 -0.05 -0.04 31 6 0.10 0.01 0.10 0.21 -0.10 0.02 0.01 -0.01 -0.15 32 1 0.09 -0.10 0.17 -0.04 0.01 -0.02 -0.07 -0.00 0.00 33 1 -0.12 0.08 0.01 0.05 -0.01 -0.06 0.08 0.00 -0.12 34 1 0.09 -0.06 -0.28 0.01 0.00 0.01 0.10 -0.05 -0.21 35 1 0.08 -0.06 0.21 0.01 0.00 0.04 0.13 -0.06 0.51 36 1 0.07 -0.05 -0.13 -0.07 0.04 0.04 -0.12 0.14 0.02 37 1 -0.20 0.07 -0.18 0.37 -0.13 0.26 -0.30 0.13 0.02 38 1 -0.19 0.05 -0.00 -0.34 0.08 -0.19 0.07 -0.09 0.04 39 1 0.04 0.02 0.07 0.02 -0.03 -0.03 -0.00 0.02 0.03 40 1 0.03 0.00 0.00 -0.03 -0.00 -0.01 0.05 -0.02 -0.06 41 1 -0.17 0.03 -0.04 -0.28 0.08 -0.15 0.07 -0.12 -0.08 42 1 -0.15 0.02 0.14 0.07 -0.01 -0.01 0.11 -0.02 0.01 43 1 -0.03 0.02 -0.01 -0.01 -0.02 -0.01 -0.07 -0.05 -0.01 22 23 24 A A A Frequencies -- 314.7044 322.4655 358.5516 Red. masses -- 6.7029 7.4780 6.1965 Frc consts -- 0.3911 0.4581 0.4694 IR Inten -- 10.1590 0.4372 4.8985 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.13 0.09 -0.02 0.10 0.06 -0.00 -0.02 0.01 2 9 0.00 0.04 0.14 -0.05 0.10 -0.13 -0.01 0.01 -0.00 3 9 -0.12 -0.02 -0.04 0.04 0.26 -0.03 0.03 -0.13 0.03 4 8 0.03 -0.04 -0.15 0.19 -0.21 -0.11 0.26 0.15 -0.22 5 1 0.10 0.06 -0.17 0.26 -0.10 -0.14 0.25 0.31 -0.28 6 7 0.00 -0.02 0.00 -0.00 0.00 0.03 0.04 0.04 0.12 7 7 -0.02 0.01 0.00 -0.02 -0.02 -0.01 -0.12 -0.13 -0.09 8 7 -0.03 0.01 0.01 -0.01 -0.04 0.02 -0.18 -0.15 0.05 9 7 -0.04 0.09 0.10 -0.04 0.07 0.05 0.01 -0.02 0.02 10 7 0.03 -0.08 -0.09 0.00 -0.05 -0.06 0.00 0.01 -0.01 11 6 -0.00 -0.01 0.00 -0.02 0.01 -0.00 0.03 0.00 -0.06 12 6 -0.01 -0.00 0.00 0.00 -0.03 0.04 -0.12 -0.08 0.18 13 6 0.01 -0.01 0.01 -0.05 0.04 0.01 0.02 0.08 0.02 14 6 0.02 -0.06 0.01 -0.01 -0.16 -0.02 0.06 0.15 0.02 15 6 0.02 -0.07 -0.01 0.03 -0.02 0.02 -0.02 0.05 0.02 16 6 0.06 -0.05 -0.15 -0.08 0.02 0.21 0.03 -0.01 -0.07 17 6 0.10 -0.01 -0.15 -0.08 -0.01 0.12 -0.01 -0.01 0.01 18 6 0.02 0.01 -0.23 -0.01 -0.03 0.08 -0.01 -0.01 0.06 19 6 0.01 0.08 0.24 -0.01 -0.11 -0.18 -0.01 0.01 -0.07 20 6 -0.03 -0.01 0.15 0.05 -0.02 -0.11 -0.02 0.02 0.00 21 6 -0.00 -0.06 0.02 0.06 -0.09 -0.01 -0.05 0.05 0.03 22 6 -0.01 0.09 0.10 -0.03 0.08 0.05 -0.01 -0.02 0.01 23 6 -0.03 0.04 0.05 0.03 0.01 0.06 -0.03 -0.00 0.01 24 6 -0.04 0.03 0.06 -0.01 0.01 0.05 -0.00 -0.01 0.01 25 6 -0.04 -0.07 0.05 -0.03 -0.07 0.04 0.01 0.03 -0.01 26 6 -0.03 -0.09 0.05 -0.04 -0.06 0.04 0.01 0.02 -0.02 27 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.02 28 6 0.02 -0.00 -0.09 0.03 -0.00 -0.05 -0.00 -0.01 -0.00 29 6 0.04 -0.02 -0.09 0.02 -0.02 -0.07 -0.00 0.01 0.01 30 6 0.01 -0.08 -0.04 -0.01 -0.07 -0.03 0.01 0.03 0.00 31 6 0.04 0.01 -0.12 0.04 0.02 -0.08 -0.00 -0.02 -0.00 32 1 0.00 -0.02 0.01 -0.03 0.03 -0.02 0.14 0.07 -0.16 33 1 -0.01 -0.00 -0.00 0.00 -0.03 0.07 -0.18 -0.09 0.33 34 1 0.00 -0.04 -0.11 -0.06 0.01 0.24 0.08 -0.02 -0.13 35 1 -0.16 -0.03 -0.63 0.10 0.02 0.27 0.02 -0.02 0.15 36 1 0.02 -0.03 -0.06 0.21 -0.18 -0.05 -0.12 0.09 0.06 37 1 -0.02 0.03 0.03 0.07 -0.01 0.07 -0.05 0.00 -0.00 38 1 -0.03 -0.09 0.07 -0.06 -0.06 0.06 0.03 0.02 -0.04 39 1 -0.01 0.06 0.07 -0.02 0.05 0.07 0.00 -0.02 -0.03 40 1 0.05 -0.02 -0.11 0.03 -0.01 -0.09 -0.01 0.01 0.03 41 1 0.02 -0.16 -0.10 -0.01 -0.13 -0.08 0.01 0.04 0.01 42 1 -0.02 0.00 0.01 -0.25 0.13 -0.08 0.11 0.10 -0.21 43 1 0.06 0.01 -0.02 0.09 0.21 0.08 0.01 0.12 0.09 25 26 27 A A A Frequencies -- 388.5379 414.2821 417.0354 Red. masses -- 8.3192 2.6872 2.9493 Frc consts -- 0.7399 0.2717 0.3022 IR Inten -- 0.8485 10.3191 0.1548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.00 -0.06 0.01 -0.00 -0.01 0.00 0.00 0.00 2 9 -0.15 0.30 -0.03 0.04 -0.02 0.03 0.00 -0.01 0.00 3 9 -0.02 0.13 -0.07 0.04 0.01 -0.00 0.01 -0.00 -0.00 4 8 -0.14 0.17 -0.04 -0.05 -0.01 0.03 -0.00 -0.00 0.00 5 1 -0.19 0.20 -0.06 -0.06 -0.05 0.05 -0.00 -0.01 0.01 6 7 0.00 0.00 -0.01 -0.02 0.04 0.00 -0.00 0.00 0.00 7 7 0.00 -0.01 -0.02 0.02 -0.06 -0.04 0.00 -0.01 -0.00 8 7 -0.00 -0.01 -0.00 0.04 -0.07 -0.00 0.00 -0.01 0.00 9 7 -0.08 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.01 -0.00 -0.01 -0.01 0.02 -0.04 -0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.00 0.02 -0.04 0.03 0.00 -0.00 0.00 13 6 0.06 -0.00 0.00 -0.15 0.21 -0.03 -0.01 0.02 -0.00 14 6 0.06 0.09 0.07 -0.09 0.01 -0.03 -0.01 0.00 -0.00 15 6 0.06 -0.01 0.14 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 16 6 0.04 -0.21 0.06 -0.02 -0.04 0.03 -0.00 0.00 -0.00 17 6 0.05 -0.24 -0.04 0.04 -0.03 -0.03 0.00 0.00 -0.01 18 6 0.06 -0.28 -0.07 0.09 -0.03 -0.01 0.00 0.00 -0.00 19 6 -0.00 -0.21 0.03 0.08 0.00 0.07 0.01 -0.00 0.01 20 6 0.08 -0.03 0.11 0.05 -0.04 0.02 0.01 -0.00 0.00 21 6 0.08 0.02 0.12 -0.05 0.02 -0.01 -0.00 -0.00 0.00 22 6 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 23 6 0.07 -0.07 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.00 24 6 -0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 25 6 0.02 0.05 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 26 6 0.03 0.04 -0.04 0.02 0.00 -0.00 -0.18 0.05 -0.07 27 6 0.03 -0.00 -0.03 -0.02 0.01 -0.01 0.19 -0.05 0.08 28 6 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.02 0.03 0.01 -0.00 0.01 -0.18 0.05 -0.07 30 6 0.03 0.06 0.01 -0.01 0.01 -0.01 0.19 -0.05 0.08 31 6 -0.04 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 32 1 0.01 0.00 -0.02 -0.04 0.07 -0.07 -0.00 0.01 -0.01 33 1 -0.01 -0.01 0.01 0.04 -0.05 0.07 0.00 -0.00 0.01 34 1 0.18 -0.23 0.14 -0.05 -0.03 0.11 -0.01 0.00 -0.00 35 1 -0.03 -0.35 -0.17 0.07 -0.04 -0.04 0.01 0.01 0.00 36 1 0.03 0.03 0.17 -0.06 0.03 -0.02 -0.00 0.00 -0.00 37 1 0.14 -0.11 0.02 -0.04 0.01 -0.03 0.03 -0.01 0.01 38 1 0.04 0.05 -0.07 0.03 -0.00 0.00 -0.42 0.12 -0.17 39 1 0.04 -0.04 -0.05 -0.04 0.01 -0.02 0.40 -0.11 0.16 40 1 -0.01 0.02 0.06 0.02 -0.00 0.02 -0.41 0.12 -0.17 41 1 0.04 0.08 0.04 -0.03 0.02 -0.01 0.39 -0.11 0.16 42 1 0.12 -0.01 -0.03 -0.48 0.37 -0.26 -0.05 0.04 -0.02 43 1 0.05 -0.03 -0.02 0.04 0.55 0.23 0.00 0.05 0.02 28 29 30 A A A Frequencies -- 432.3652 461.0493 467.1562 Red. masses -- 8.3087 6.8548 5.6460 Frc consts -- 0.9151 0.8585 0.7260 IR Inten -- 37.1617 0.7253 0.1772 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.06 -0.01 -0.07 0.05 0.09 0.02 -0.02 2 9 0.19 0.18 -0.01 -0.12 -0.06 -0.03 0.03 0.00 0.00 3 9 -0.16 -0.02 0.08 0.10 0.01 -0.05 -0.01 0.04 -0.01 4 8 -0.05 0.04 0.01 0.02 0.08 0.01 0.05 -0.04 -0.05 5 1 -0.07 -0.02 0.03 -0.06 0.06 0.00 0.13 0.03 -0.06 6 7 0.01 -0.00 0.03 0.01 0.00 0.03 -0.01 -0.01 -0.04 7 7 -0.02 0.00 0.02 -0.03 -0.00 0.01 0.03 0.02 -0.01 8 7 -0.02 0.00 0.01 -0.03 -0.00 0.01 0.02 0.02 -0.01 9 7 0.06 0.02 -0.07 0.03 0.11 -0.17 -0.07 -0.08 0.12 10 7 -0.03 -0.01 0.01 -0.10 0.00 0.02 -0.06 0.04 -0.07 11 6 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.01 12 6 -0.02 0.01 0.02 -0.03 0.00 0.03 0.02 0.00 -0.05 13 6 0.01 -0.02 -0.01 0.04 -0.01 -0.01 -0.00 -0.08 0.04 14 6 0.01 0.03 -0.06 0.03 0.07 -0.04 -0.04 -0.02 0.04 15 6 0.01 -0.03 -0.16 0.00 0.03 -0.01 -0.02 -0.01 -0.01 16 6 0.08 -0.20 0.15 -0.08 0.04 0.09 -0.02 -0.02 0.06 17 6 0.20 -0.11 0.13 -0.09 -0.03 -0.06 0.02 -0.02 0.00 18 6 0.09 -0.14 0.07 0.01 -0.02 -0.05 0.03 -0.02 -0.00 19 6 -0.03 0.30 -0.12 0.04 -0.09 0.18 0.02 0.04 0.02 20 6 -0.21 -0.01 -0.19 0.12 0.01 0.07 0.00 0.00 -0.03 21 6 -0.01 0.06 -0.10 0.02 0.03 -0.06 -0.15 0.05 0.02 22 6 -0.00 0.01 -0.08 -0.01 0.00 -0.13 -0.15 0.06 0.04 23 6 -0.05 0.08 0.00 -0.05 0.18 -0.03 -0.18 -0.06 -0.08 24 6 0.06 0.05 -0.02 0.12 0.12 -0.06 -0.01 -0.14 0.09 25 6 0.02 -0.08 0.02 0.15 -0.16 0.06 0.21 0.04 0.08 26 6 -0.05 -0.05 0.03 -0.04 -0.09 0.05 0.05 0.07 -0.04 27 6 -0.03 0.00 0.03 -0.13 0.03 -0.00 -0.10 0.04 -0.08 28 6 0.02 0.01 0.01 0.05 0.00 0.04 0.05 -0.03 0.01 29 6 -0.03 -0.03 -0.04 -0.12 -0.04 -0.09 -0.12 0.10 -0.01 30 6 -0.02 -0.08 -0.01 -0.02 -0.14 -0.01 0.06 0.11 0.02 31 6 0.06 0.05 0.01 0.22 0.06 0.08 0.17 -0.16 0.08 32 1 0.03 -0.01 0.02 0.04 -0.01 0.01 -0.03 -0.02 0.01 33 1 -0.04 0.01 0.03 -0.05 0.01 0.05 0.05 0.00 -0.08 34 1 0.05 -0.17 0.35 -0.07 0.05 0.25 -0.05 -0.01 0.16 35 1 -0.13 -0.32 -0.13 0.02 0.01 -0.08 0.01 -0.04 -0.02 36 1 -0.04 0.09 -0.11 -0.02 0.04 -0.00 -0.15 0.05 0.02 37 1 -0.10 0.15 0.05 -0.10 0.28 0.09 -0.26 -0.10 -0.23 38 1 -0.10 -0.04 0.07 -0.18 -0.07 0.09 -0.02 0.11 -0.15 39 1 -0.05 0.04 0.04 -0.28 0.10 -0.04 -0.24 0.05 -0.17 40 1 -0.06 -0.01 -0.11 -0.24 0.01 -0.24 -0.32 0.14 -0.01 41 1 -0.04 -0.10 -0.03 -0.12 -0.14 -0.07 -0.04 0.17 0.00 42 1 0.04 -0.03 0.01 0.15 -0.05 0.01 0.13 -0.15 0.13 43 1 -0.02 -0.05 -0.02 -0.04 -0.10 -0.03 -0.10 -0.22 -0.05 31 32 33 A A A Frequencies -- 480.8032 524.2137 540.2255 Red. masses -- 4.2505 5.6655 5.5263 Frc consts -- 0.5789 0.9173 0.9502 IR Inten -- 2.1337 17.3127 5.1442 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.05 -0.00 0.03 2 9 -0.04 -0.06 -0.02 -0.05 0.05 0.05 0.08 0.03 -0.01 3 9 0.07 0.06 -0.04 0.03 -0.09 -0.03 -0.04 0.04 -0.01 4 8 0.07 0.03 -0.04 0.10 -0.14 0.03 0.00 -0.00 -0.03 5 1 0.07 0.07 -0.05 0.23 -0.17 0.07 0.10 0.04 -0.02 6 7 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.04 7 7 -0.00 0.01 0.01 0.03 0.02 0.00 0.02 0.00 -0.02 8 7 -0.01 0.02 0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 9 7 0.08 -0.06 0.05 0.05 0.02 -0.01 0.13 0.01 0.02 10 7 0.06 -0.01 0.01 0.00 0.00 0.04 -0.00 0.02 0.12 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.03 12 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 -0.01 -0.03 13 6 0.01 -0.08 0.01 -0.13 -0.05 0.02 -0.01 -0.02 0.05 14 6 -0.03 0.06 -0.03 -0.12 -0.03 -0.05 -0.01 -0.01 0.08 15 6 -0.04 -0.01 -0.12 -0.04 0.19 0.18 -0.03 -0.03 0.07 16 6 -0.11 -0.02 0.17 0.09 0.03 -0.01 0.03 -0.06 -0.05 17 6 -0.02 -0.04 -0.06 0.09 -0.10 -0.24 -0.02 0.02 0.25 18 6 0.08 -0.04 -0.02 0.01 -0.14 0.09 -0.01 0.04 -0.06 19 6 0.07 0.07 0.19 -0.06 0.08 -0.09 0.02 -0.15 -0.07 20 6 0.06 -0.01 -0.07 0.01 0.25 0.14 0.05 -0.03 0.16 21 6 -0.11 0.10 -0.06 -0.09 -0.00 -0.03 -0.22 0.04 -0.01 22 6 -0.03 0.03 -0.02 -0.06 0.01 -0.03 -0.21 0.06 -0.08 23 6 0.00 -0.03 0.02 0.00 0.04 -0.01 -0.04 0.07 -0.04 24 6 -0.00 -0.02 0.01 0.04 0.02 -0.02 0.12 0.01 -0.02 25 6 -0.13 0.05 -0.05 -0.01 -0.01 -0.03 -0.01 -0.04 -0.09 26 6 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.09 27 6 0.09 -0.03 0.03 0.02 -0.01 -0.00 0.07 -0.02 -0.04 28 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.04 29 6 0.08 -0.02 0.04 0.02 -0.03 -0.01 0.04 -0.08 -0.03 30 6 -0.02 0.02 -0.01 -0.02 -0.03 -0.02 -0.04 -0.06 -0.07 31 6 -0.15 0.03 -0.06 -0.03 0.05 0.00 -0.10 0.11 0.04 32 1 0.01 -0.02 0.02 -0.04 -0.01 0.02 -0.03 -0.00 -0.02 33 1 -0.00 0.01 -0.02 0.06 -0.00 -0.05 0.04 -0.01 -0.05 34 1 -0.18 0.02 0.50 0.19 0.03 0.20 0.14 -0.11 -0.40 35 1 0.03 -0.08 -0.07 -0.05 -0.37 0.37 0.03 0.24 -0.34 36 1 -0.18 0.15 -0.07 0.10 -0.18 0.04 -0.30 0.06 0.07 37 1 -0.05 -0.01 -0.02 -0.04 0.07 -0.00 -0.19 0.17 -0.06 38 1 0.05 -0.00 0.01 -0.01 -0.01 -0.00 -0.04 -0.01 -0.06 39 1 0.20 -0.06 0.08 0.04 -0.02 -0.01 0.10 -0.07 -0.07 40 1 0.19 -0.05 0.09 0.04 -0.03 -0.02 0.09 -0.08 -0.09 41 1 0.05 0.00 0.02 -0.01 -0.02 -0.01 -0.05 -0.03 -0.05 42 1 0.26 -0.19 0.13 -0.07 -0.09 0.12 0.03 -0.04 0.07 43 1 -0.18 -0.30 -0.07 -0.22 -0.13 0.01 -0.01 -0.05 0.00 34 35 36 A A A Frequencies -- 546.0929 569.8456 573.3731 Red. masses -- 8.5033 4.4715 4.8743 Frc consts -- 1.4941 0.8555 0.9441 IR Inten -- 5.4565 27.0244 3.4480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.13 0.15 0.00 0.02 0.02 -0.02 0.02 -0.01 2 9 -0.02 -0.02 0.01 -0.12 -0.02 -0.08 -0.00 -0.02 -0.02 3 9 0.01 -0.01 0.01 0.10 -0.06 -0.03 0.01 0.03 -0.02 4 8 -0.01 0.01 -0.01 -0.01 -0.03 0.03 0.05 0.00 0.00 5 1 -0.04 0.01 -0.01 0.10 -0.14 0.09 0.16 -0.03 0.04 6 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 9 7 -0.08 -0.03 0.04 -0.01 -0.02 0.00 -0.02 -0.01 0.01 10 7 -0.08 0.15 0.25 0.02 0.04 -0.03 -0.10 -0.05 0.01 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 12 6 -0.01 0.00 0.01 -0.00 0.00 0.01 0.02 0.00 -0.01 13 6 0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.09 -0.04 0.00 14 6 0.01 0.00 -0.02 -0.00 -0.02 -0.05 -0.09 0.05 -0.04 15 6 0.01 -0.01 -0.04 0.03 0.09 -0.08 -0.06 0.01 -0.00 16 6 -0.02 0.02 0.02 0.05 -0.06 -0.04 -0.02 -0.07 -0.04 17 6 0.01 0.01 -0.10 -0.13 -0.10 0.26 -0.03 -0.03 0.12 18 6 0.00 0.00 0.02 0.02 -0.06 -0.04 0.07 -0.01 -0.01 19 6 -0.00 0.05 0.04 0.01 0.19 0.03 0.06 0.06 -0.02 20 6 -0.02 -0.02 -0.09 0.04 0.15 0.07 0.03 0.03 0.05 21 6 0.08 -0.01 0.02 0.05 -0.04 -0.05 -0.02 0.00 0.01 22 6 0.09 0.01 0.06 0.01 0.00 -0.01 0.11 -0.05 0.06 23 6 -0.05 -0.15 0.05 -0.01 -0.03 0.00 0.05 -0.05 0.03 24 6 -0.05 -0.11 -0.09 -0.02 -0.03 0.01 -0.08 0.01 -0.03 25 6 0.07 -0.09 -0.21 -0.01 -0.03 0.02 -0.06 0.09 -0.06 26 6 0.12 0.00 -0.21 -0.01 -0.02 0.02 0.08 0.03 -0.01 27 6 0.08 0.06 -0.23 0.02 0.06 -0.01 -0.08 -0.09 0.02 28 6 -0.03 0.06 0.06 0.02 0.04 -0.02 -0.17 -0.04 -0.03 29 6 -0.00 -0.11 -0.14 0.02 0.07 -0.01 -0.08 -0.11 0.00 30 6 0.06 -0.13 -0.16 -0.01 -0.01 0.01 0.09 0.03 0.00 31 6 -0.06 -0.02 0.29 -0.06 -0.16 0.04 0.29 0.22 0.00 32 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 33 1 -0.01 0.00 0.02 -0.01 0.01 0.02 0.04 -0.01 -0.02 34 1 -0.09 0.04 0.15 0.35 -0.14 -0.27 0.09 -0.11 -0.21 35 1 0.00 -0.06 0.14 -0.11 0.07 -0.61 0.04 0.07 -0.23 36 1 0.10 0.00 -0.03 0.11 -0.08 -0.06 -0.04 0.04 -0.03 37 1 0.01 -0.20 0.03 -0.01 -0.05 -0.02 0.11 -0.09 0.04 38 1 0.10 -0.01 -0.12 -0.04 -0.02 0.06 0.35 -0.02 -0.01 39 1 0.09 -0.09 -0.34 0.01 0.11 0.02 0.11 -0.23 0.03 40 1 0.08 -0.09 -0.32 0.03 0.08 -0.05 0.06 -0.17 0.16 41 1 0.07 -0.09 -0.11 -0.01 -0.05 -0.03 0.29 0.05 0.15 42 1 0.00 0.02 -0.03 -0.09 0.04 -0.04 0.07 -0.11 0.09 43 1 0.02 0.02 -0.00 0.03 0.07 0.01 -0.25 -0.18 -0.01 37 38 39 A A A Frequencies -- 577.5342 586.0684 619.6965 Red. masses -- 5.0537 3.4651 5.7447 Frc consts -- 0.9932 0.7012 1.2998 IR Inten -- 3.2594 14.7609 30.6175 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.03 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.03 2 9 -0.08 -0.00 -0.03 0.03 -0.02 0.01 -0.10 -0.11 -0.03 3 9 0.05 -0.06 0.01 -0.03 0.05 -0.01 -0.12 0.05 -0.03 4 8 -0.07 -0.02 0.01 0.07 0.02 0.00 -0.06 -0.00 -0.01 5 1 -0.10 -0.03 0.00 0.13 -0.01 0.03 -0.29 0.13 -0.10 6 7 0.01 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.02 7 7 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.04 0.01 -0.02 8 7 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.03 -0.02 0.01 9 7 -0.02 -0.06 0.03 -0.08 0.03 -0.03 0.01 0.04 -0.00 10 7 0.02 -0.08 0.05 0.06 -0.02 0.03 -0.00 0.00 0.01 11 6 0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 12 6 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.04 0.01 -0.02 13 6 0.09 0.05 -0.01 -0.11 -0.04 -0.01 0.17 0.01 0.05 14 6 0.09 -0.07 0.04 -0.10 0.08 -0.06 0.12 -0.07 0.11 15 6 0.08 0.04 -0.06 -0.07 -0.02 0.02 -0.06 -0.07 0.03 16 6 0.03 0.04 0.03 -0.03 -0.06 -0.05 -0.10 -0.05 -0.03 17 6 -0.04 -0.03 0.00 0.00 0.00 0.04 -0.06 -0.01 -0.07 18 6 -0.04 -0.02 -0.00 0.07 0.01 0.00 0.23 0.00 0.12 19 6 -0.05 0.08 0.04 0.06 0.01 -0.02 0.19 0.21 -0.18 20 6 -0.02 0.05 -0.05 0.01 -0.03 0.02 -0.01 0.06 0.18 21 6 0.05 -0.03 -0.01 0.03 0.00 0.03 -0.11 -0.09 0.01 22 6 -0.09 0.04 -0.04 0.15 -0.06 0.07 0.02 -0.07 0.05 23 6 -0.07 -0.05 -0.01 -0.00 -0.00 0.00 0.03 0.04 -0.01 24 6 0.03 -0.08 0.04 -0.03 0.01 -0.01 -0.01 0.04 -0.02 25 6 0.12 0.06 0.00 0.14 -0.04 0.05 0.01 -0.01 0.00 26 6 -0.01 0.09 -0.05 -0.02 0.01 -0.02 0.00 -0.02 -0.01 27 6 -0.03 -0.12 0.05 0.00 -0.01 -0.00 0.00 0.01 -0.02 28 6 0.08 -0.13 0.08 0.17 -0.05 0.07 0.01 0.01 0.00 29 6 -0.02 -0.13 0.03 0.01 -0.01 0.00 -0.00 0.01 -0.00 30 6 -0.01 0.08 -0.05 -0.04 0.01 -0.02 -0.00 -0.02 0.01 31 6 -0.04 0.31 -0.14 -0.16 0.06 -0.07 -0.01 0.01 0.01 32 1 0.02 0.01 -0.01 -0.02 -0.00 0.02 0.03 -0.01 -0.02 33 1 -0.05 0.01 0.02 0.05 -0.01 -0.01 -0.12 0.04 -0.02 34 1 0.08 0.04 0.11 -0.00 -0.07 -0.17 -0.25 0.00 0.23 35 1 -0.10 -0.06 -0.09 0.09 0.06 -0.05 0.29 0.06 0.17 36 1 0.11 -0.09 0.02 0.02 0.05 -0.03 -0.25 0.00 0.03 37 1 -0.12 -0.07 -0.10 0.15 -0.07 0.07 0.10 0.02 0.04 38 1 -0.15 0.15 -0.24 -0.34 0.10 -0.15 -0.03 -0.02 -0.01 39 1 -0.19 -0.17 -0.10 -0.30 0.07 -0.13 -0.02 0.02 -0.03 40 1 -0.23 -0.10 0.07 -0.27 0.07 -0.11 -0.02 0.02 -0.03 41 1 -0.20 0.24 -0.05 -0.32 0.10 -0.13 -0.03 -0.02 -0.01 42 1 -0.12 0.15 -0.12 0.11 -0.14 0.10 0.03 0.09 -0.06 43 1 0.30 0.24 0.02 -0.32 -0.24 -0.02 0.35 0.15 0.02 40 41 42 A A A Frequencies -- 628.0442 658.1573 664.3500 Red. masses -- 7.1597 4.4974 3.4512 Frc consts -- 1.6639 1.1478 0.8975 IR Inten -- 43.4649 9.3307 27.8373 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.15 0.08 0.03 0.02 0.03 0.00 -0.03 -0.01 2 9 0.09 0.03 0.02 -0.07 -0.05 -0.01 -0.01 -0.00 0.00 3 9 -0.04 -0.01 -0.02 -0.11 0.03 0.02 -0.00 0.01 0.01 4 8 0.01 0.03 0.08 0.04 0.05 0.03 0.05 -0.01 0.01 5 1 -0.39 -0.12 0.03 -0.12 0.01 0.01 -0.40 0.16 -0.15 6 7 0.04 -0.01 0.07 -0.05 0.02 0.04 0.11 -0.05 -0.03 7 7 -0.10 0.03 0.05 0.06 -0.03 0.04 -0.15 0.08 -0.02 8 7 0.07 -0.04 -0.01 -0.08 0.03 -0.02 0.24 -0.09 0.03 9 7 -0.02 -0.14 -0.08 -0.01 -0.03 -0.04 -0.01 0.02 0.02 10 7 0.02 -0.02 -0.05 0.00 0.00 -0.01 -0.00 0.00 0.01 11 6 0.03 -0.01 0.07 -0.01 0.00 0.04 0.02 -0.01 -0.01 12 6 -0.08 0.05 0.05 0.07 -0.02 0.03 -0.18 0.07 -0.04 13 6 0.08 0.01 -0.13 -0.06 -0.01 -0.10 -0.04 -0.01 0.06 14 6 0.03 0.06 -0.26 -0.03 0.06 -0.08 -0.07 0.03 -0.04 15 6 -0.03 -0.03 -0.05 0.01 -0.01 0.07 -0.01 0.02 0.05 16 6 -0.02 0.00 0.04 -0.02 -0.01 -0.05 0.01 -0.01 -0.03 17 6 0.04 0.03 0.00 -0.03 -0.00 -0.04 -0.01 -0.01 0.01 18 6 -0.02 -0.00 0.00 0.13 0.02 0.03 0.02 0.00 -0.01 19 6 -0.01 -0.19 -0.10 0.11 0.05 -0.04 0.01 0.02 0.02 20 6 0.05 0.07 0.27 -0.02 -0.09 -0.02 -0.01 -0.03 -0.06 21 6 -0.06 -0.05 -0.24 0.22 -0.07 0.07 0.08 -0.01 0.05 22 6 0.03 -0.07 -0.13 -0.19 0.07 -0.13 -0.05 0.04 -0.00 23 6 -0.06 -0.10 0.02 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 24 6 -0.03 -0.08 -0.01 0.14 -0.07 0.06 0.04 -0.01 0.03 25 6 0.00 0.02 0.02 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.05 0.06 -0.04 0.07 0.03 -0.01 -0.01 -0.02 27 6 -0.03 -0.00 0.08 0.00 -0.01 0.07 0.01 -0.00 -0.01 28 6 -0.01 -0.01 0.00 -0.05 -0.00 -0.01 -0.01 0.00 -0.01 29 6 -0.01 0.00 0.02 0.02 -0.04 -0.01 0.01 0.00 0.00 30 6 0.01 0.04 0.00 -0.00 0.02 -0.05 -0.01 0.00 -0.00 31 6 0.00 -0.04 -0.03 -0.00 -0.04 0.01 0.00 0.01 0.00 32 1 0.08 -0.02 0.06 -0.00 0.01 0.04 0.01 -0.02 0.00 33 1 -0.24 0.10 0.10 0.23 -0.09 0.07 -0.59 0.25 -0.09 34 1 -0.13 0.04 0.20 0.01 -0.03 -0.20 0.06 -0.03 -0.15 35 1 0.05 0.03 0.11 0.20 0.08 0.10 0.02 0.01 -0.02 36 1 -0.15 0.00 -0.23 0.33 -0.18 0.13 0.17 -0.08 0.05 37 1 -0.02 -0.20 -0.09 -0.38 0.13 -0.18 -0.12 0.07 -0.04 38 1 -0.01 0.06 0.04 0.08 0.03 0.06 0.03 -0.02 -0.01 39 1 -0.04 0.01 0.09 0.14 -0.05 0.12 0.05 -0.02 -0.00 40 1 -0.03 -0.00 0.07 0.13 -0.08 0.05 0.04 -0.01 0.01 41 1 0.01 0.04 0.01 0.08 0.01 -0.01 0.01 -0.01 0.01 42 1 0.13 -0.01 -0.13 0.10 -0.08 -0.03 0.00 -0.02 0.07 43 1 -0.02 -0.04 -0.06 -0.20 -0.15 -0.13 -0.17 -0.03 0.22 43 44 45 A A A Frequencies -- 667.6048 681.0845 697.1603 Red. masses -- 6.9983 1.4358 5.9366 Frc consts -- 1.8377 0.3924 1.7000 IR Inten -- 0.2446 58.4417 22.1223 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.02 -0.01 -0.02 0.00 0.05 0.17 0.04 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.02 0.00 4 8 0.02 0.02 0.02 -0.05 0.02 -0.01 0.00 0.07 0.02 5 1 -0.17 0.03 -0.02 0.82 -0.30 0.30 0.22 0.03 0.09 6 7 -0.03 0.01 0.02 0.09 -0.03 0.02 0.12 -0.05 -0.04 7 7 0.02 -0.01 0.02 0.01 -0.00 0.00 0.09 -0.04 -0.04 8 7 -0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.03 9 7 -0.01 -0.06 0.00 -0.02 0.00 0.00 0.09 -0.15 -0.13 10 7 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 11 6 0.00 -0.00 0.02 -0.06 0.03 -0.00 -0.11 0.05 -0.06 12 6 0.03 -0.01 0.02 -0.06 0.03 0.01 -0.06 0.01 -0.04 13 6 -0.01 0.00 -0.04 0.01 -0.01 -0.03 -0.04 0.01 0.12 14 6 -0.01 0.03 -0.05 0.01 -0.00 -0.01 -0.02 0.02 0.11 15 6 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 0.03 0.07 16 6 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 18 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.05 0.05 20 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 -0.03 -0.06 -0.16 21 6 0.04 -0.06 0.01 0.03 0.05 -0.01 -0.06 -0.19 0.08 22 6 -0.06 -0.02 -0.04 0.01 0.04 -0.01 -0.08 -0.24 -0.13 23 6 -0.02 -0.05 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 24 6 0.01 -0.03 0.01 0.02 -0.02 0.01 -0.05 0.07 -0.10 25 6 -0.03 -0.08 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 6 -0.01 -0.27 -0.19 -0.01 -0.01 -0.01 0.01 0.01 0.06 27 6 0.12 0.02 -0.28 0.01 -0.00 -0.01 -0.03 0.02 0.05 28 6 0.02 0.07 -0.02 -0.01 0.00 -0.00 0.02 0.00 0.01 29 6 -0.02 0.24 0.22 0.00 0.01 0.01 -0.02 0.01 0.01 30 6 -0.15 -0.05 0.31 -0.01 0.00 0.01 0.01 -0.02 0.03 31 6 0.09 0.21 -0.08 0.01 0.01 -0.00 -0.00 -0.03 -0.02 32 1 0.02 -0.01 0.02 -0.19 0.09 -0.02 -0.37 0.16 -0.07 33 1 0.10 -0.04 0.03 -0.21 0.09 0.02 -0.20 0.07 -0.08 34 1 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.04 -0.02 -0.08 35 1 0.02 0.01 0.01 0.05 0.02 0.04 -0.05 -0.04 -0.03 36 1 0.05 -0.09 0.05 0.02 0.07 -0.03 -0.15 -0.25 0.33 37 1 -0.09 -0.06 -0.11 -0.06 0.01 -0.02 0.22 -0.11 0.01 38 1 -0.02 -0.28 -0.11 0.01 -0.01 -0.00 -0.07 0.02 0.07 39 1 0.14 0.07 -0.23 0.03 -0.01 -0.00 -0.10 0.07 0.05 40 1 0.02 0.24 0.17 0.02 0.00 0.02 -0.07 0.02 -0.02 41 1 -0.14 -0.10 0.28 -0.00 -0.00 0.02 -0.02 -0.02 0.01 42 1 0.05 -0.02 -0.02 -0.01 -0.00 -0.05 0.03 -0.02 0.15 43 1 -0.07 -0.05 -0.06 0.06 0.03 -0.02 -0.08 -0.05 0.09 46 47 48 A A A Frequencies -- 703.7978 708.9308 726.8514 Red. masses -- 2.5987 4.7660 5.4939 Frc consts -- 0.7584 1.4113 1.7101 IR Inten -- 101.8505 10.9235 15.9749 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.02 0.01 0.04 -0.01 -0.03 0.02 0.07 2 9 0.01 0.00 -0.00 0.03 0.01 0.00 -0.04 -0.01 0.00 3 9 0.01 -0.01 -0.01 0.06 -0.00 -0.02 -0.04 0.01 0.02 4 8 0.03 -0.02 0.01 -0.00 0.03 0.01 -0.01 -0.13 -0.06 5 1 -0.60 0.20 -0.21 0.07 0.02 0.02 -0.35 0.16 -0.23 6 7 0.15 -0.07 0.03 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 7 7 0.16 -0.08 0.03 0.01 -0.00 -0.02 0.04 -0.01 0.00 8 7 -0.06 0.03 -0.02 -0.01 0.01 0.02 -0.02 0.01 0.00 9 7 -0.01 0.04 0.04 -0.21 0.07 -0.11 -0.05 -0.08 -0.13 10 7 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.05 11 6 -0.16 0.08 0.02 -0.00 0.00 -0.03 -0.02 0.01 0.00 12 6 -0.05 0.03 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 13 6 -0.01 0.01 -0.06 0.00 0.01 0.08 0.02 -0.02 0.02 14 6 0.01 -0.00 -0.02 -0.01 0.01 0.05 0.05 -0.10 0.07 15 6 0.01 -0.01 -0.04 -0.02 -0.03 -0.07 -0.04 0.09 0.25 16 6 0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.02 17 6 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 18 6 -0.02 -0.00 0.00 -0.06 -0.01 0.01 0.06 0.02 -0.04 19 6 -0.01 -0.01 -0.01 -0.05 0.01 -0.00 0.05 0.01 0.05 20 6 0.01 0.03 0.04 0.00 0.05 0.01 -0.00 -0.07 -0.10 21 6 -0.00 -0.01 -0.01 -0.06 -0.10 0.03 -0.06 0.34 -0.12 22 6 0.00 0.04 0.05 0.14 -0.14 0.08 0.18 0.00 -0.09 23 6 0.00 0.01 -0.00 -0.05 0.04 -0.03 -0.06 -0.05 -0.01 24 6 0.00 -0.00 0.02 0.29 -0.09 0.12 0.06 -0.07 -0.03 25 6 0.00 0.00 0.00 0.05 -0.01 0.03 0.04 -0.02 -0.01 26 6 0.00 -0.00 -0.01 -0.11 0.03 -0.05 -0.03 0.04 0.01 27 6 0.00 -0.01 -0.01 0.07 -0.02 0.03 0.02 0.02 0.04 28 6 0.00 -0.00 -0.00 -0.11 0.03 -0.05 -0.05 0.02 -0.00 29 6 0.00 -0.01 -0.01 0.07 -0.02 0.03 0.01 0.01 0.06 30 6 0.01 0.00 -0.01 -0.09 0.03 -0.04 -0.06 -0.00 0.04 31 6 -0.00 0.01 0.01 0.02 -0.00 0.01 0.02 -0.01 -0.03 32 1 -0.54 0.25 -0.00 -0.00 -0.00 -0.03 -0.10 0.04 0.00 33 1 -0.18 0.09 0.02 0.01 -0.02 -0.04 -0.01 0.01 -0.02 34 1 -0.05 0.02 0.09 -0.11 0.02 0.16 0.22 -0.08 -0.35 35 1 -0.03 -0.00 -0.02 -0.11 -0.05 -0.06 0.12 0.04 0.06 36 1 -0.00 0.02 -0.06 -0.16 -0.01 0.01 0.09 0.23 -0.10 37 1 -0.02 0.03 0.01 -0.45 0.21 -0.22 0.01 -0.11 -0.03 38 1 0.01 -0.00 -0.02 0.06 -0.02 0.01 -0.05 0.03 0.06 39 1 0.01 -0.02 -0.02 0.35 -0.10 0.14 0.10 0.00 0.07 40 1 0.01 -0.01 -0.01 0.33 -0.09 0.13 0.09 -0.02 0.10 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.03 0.07 42 1 0.03 -0.01 -0.04 0.00 0.01 0.08 -0.14 0.04 -0.02 43 1 -0.01 -0.03 -0.12 -0.01 -0.01 0.07 0.20 0.12 -0.01 49 50 51 A A A Frequencies -- 751.2168 754.3503 790.4172 Red. masses -- 3.7610 2.6608 6.5896 Frc consts -- 1.2505 0.8921 2.4256 IR Inten -- 22.4556 8.2021 14.8623 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.04 -0.00 -0.01 0.02 -0.02 -0.02 0.04 2 9 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.08 0.00 0.04 3 9 -0.06 -0.02 0.01 -0.05 -0.02 0.01 0.16 0.03 -0.06 4 8 0.02 -0.00 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 5 1 -0.05 0.16 -0.09 -0.01 0.07 -0.03 0.04 0.04 -0.00 6 7 0.00 -0.01 -0.07 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 7 7 0.03 0.00 -0.05 0.01 0.00 -0.02 -0.00 -0.00 -0.00 8 7 -0.02 0.02 0.05 -0.00 0.01 0.02 -0.01 0.00 0.00 9 7 -0.02 -0.03 -0.06 0.05 -0.03 0.01 0.06 0.08 0.03 10 7 0.02 -0.02 -0.03 -0.01 -0.00 -0.02 0.03 -0.05 -0.13 11 6 -0.01 0.00 -0.06 -0.00 -0.00 -0.03 0.00 0.00 -0.00 12 6 -0.01 -0.03 -0.04 -0.00 -0.01 -0.02 0.00 -0.00 0.00 13 6 -0.10 -0.01 0.19 -0.06 -0.00 0.08 0.04 0.00 0.00 14 6 -0.03 -0.01 0.08 -0.02 0.01 0.02 0.02 -0.02 0.05 15 6 0.09 -0.05 -0.18 0.07 -0.03 -0.12 -0.15 -0.06 0.05 16 6 0.03 0.05 0.01 0.03 0.05 0.01 -0.18 -0.21 -0.04 17 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.03 0.03 -0.05 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.10 0.05 0.04 19 6 0.01 -0.04 -0.05 0.01 -0.03 -0.03 -0.07 0.07 -0.04 20 6 0.02 0.03 0.13 0.01 0.01 0.07 -0.01 0.08 0.05 21 6 0.10 0.10 0.03 0.07 0.03 0.02 0.11 -0.03 0.05 22 6 0.05 0.04 -0.07 -0.01 0.04 -0.03 -0.05 0.12 -0.01 23 6 0.05 -0.07 0.02 -0.08 0.01 -0.04 0.01 -0.09 -0.05 24 6 0.03 -0.04 -0.03 -0.05 0.01 -0.04 -0.00 -0.05 -0.12 25 6 -0.09 0.02 -0.06 0.13 -0.04 0.04 0.06 -0.07 -0.13 26 6 0.05 0.02 0.03 -0.04 0.03 -0.02 0.05 0.21 0.02 27 6 -0.06 0.04 -0.00 0.08 -0.01 0.03 0.05 0.16 0.02 28 6 0.11 -0.03 0.06 -0.15 0.04 -0.05 -0.05 0.04 0.07 29 6 -0.07 0.02 0.01 0.07 -0.02 0.04 -0.06 -0.11 0.10 30 6 0.04 -0.03 0.06 -0.08 0.01 -0.02 -0.09 -0.13 0.12 31 6 -0.03 -0.00 -0.04 0.04 -0.01 0.01 0.04 -0.04 -0.09 32 1 -0.04 -0.01 -0.04 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 33 1 0.03 -0.03 -0.11 0.01 -0.01 -0.05 -0.01 0.00 0.00 34 1 -0.04 0.08 0.21 -0.00 0.06 0.14 -0.43 -0.17 -0.13 35 1 0.03 0.03 -0.01 0.03 0.02 0.00 -0.20 -0.02 -0.10 36 1 0.06 0.16 -0.05 0.05 0.05 0.00 0.11 0.01 -0.02 37 1 -0.50 0.16 -0.25 0.62 -0.30 0.27 -0.08 -0.02 -0.03 38 1 0.19 -0.03 0.13 -0.29 0.09 -0.09 -0.11 0.22 0.18 39 1 -0.13 0.06 -0.03 0.14 -0.03 0.06 0.04 0.07 -0.07 40 1 -0.17 0.05 -0.04 0.18 -0.06 0.09 -0.03 -0.10 -0.01 41 1 0.14 -0.03 0.12 -0.22 0.07 -0.06 -0.17 0.09 0.26 42 1 -0.14 -0.00 0.23 -0.06 -0.01 0.11 0.04 0.01 -0.02 43 1 -0.12 -0.01 0.21 -0.10 -0.02 0.10 0.07 0.01 -0.01 52 53 54 A A A Frequencies -- 801.3276 806.0890 820.7016 Red. masses -- 3.4133 2.6132 4.0196 Frc consts -- 1.2914 1.0004 1.5951 IR Inten -- 44.6880 5.7297 13.5125 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.01 2 9 -0.04 -0.00 -0.02 0.03 -0.00 0.02 0.01 0.00 0.01 3 9 -0.06 -0.01 0.03 0.06 0.01 -0.02 -0.03 0.00 0.01 4 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.06 5 1 0.00 -0.05 0.03 0.01 0.03 -0.02 -0.05 -0.24 0.13 6 7 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.08 7 7 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.03 -0.04 -0.06 8 7 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.10 0.05 0.08 9 7 -0.03 0.08 0.02 -0.02 -0.04 -0.03 0.00 0.06 0.05 10 7 0.03 -0.03 -0.06 -0.01 0.02 0.04 -0.00 0.00 0.01 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.08 12 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.06 -0.02 13 6 -0.01 0.00 -0.04 0.00 -0.00 0.04 0.15 0.07 0.27 14 6 -0.01 0.02 -0.03 0.01 -0.01 0.02 -0.02 0.04 -0.18 15 6 0.06 0.03 -0.01 -0.05 -0.03 0.01 -0.05 0.07 0.06 16 6 0.09 0.10 0.02 -0.08 -0.09 -0.02 -0.03 -0.03 0.02 17 6 -0.02 -0.01 0.03 0.01 0.01 -0.02 0.00 -0.02 0.01 18 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.04 0.02 -0.07 19 6 0.03 -0.03 0.02 -0.02 0.03 -0.02 0.02 -0.03 0.04 20 6 0.00 -0.04 -0.05 -0.00 0.04 0.04 0.01 -0.00 -0.03 21 6 -0.09 -0.07 -0.00 0.09 0.04 0.01 -0.01 -0.10 -0.16 22 6 0.01 -0.02 0.08 -0.01 0.03 -0.06 0.02 0.08 0.03 23 6 -0.11 0.03 -0.09 -0.13 0.06 -0.04 -0.01 -0.04 -0.00 24 6 0.14 -0.06 0.01 0.09 -0.04 0.07 -0.02 -0.03 0.01 25 6 -0.07 -0.00 -0.11 -0.10 0.04 0.01 0.00 0.00 0.01 26 6 0.06 0.12 0.01 -0.00 -0.08 0.01 0.00 -0.00 -0.01 27 6 -0.02 0.11 -0.03 -0.06 -0.05 -0.02 0.00 -0.01 -0.01 28 6 0.07 -0.01 0.08 0.09 -0.03 0.00 -0.00 -0.00 -0.01 29 6 -0.09 -0.06 0.03 -0.02 0.07 -0.04 0.01 0.01 0.00 30 6 -0.03 -0.08 0.07 0.04 0.05 -0.03 0.01 0.01 -0.00 31 6 -0.01 -0.01 -0.06 -0.03 0.02 0.02 0.00 0.00 0.00 32 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.04 0.03 -0.09 33 1 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.16 -0.14 -0.08 34 1 0.20 0.09 0.10 -0.19 -0.08 -0.08 0.12 -0.08 -0.24 35 1 0.08 -0.00 0.03 -0.07 0.01 -0.04 0.14 -0.01 0.26 36 1 -0.08 -0.09 0.03 0.11 0.04 -0.01 0.31 -0.30 -0.23 37 1 0.58 -0.23 0.29 0.67 -0.30 0.29 -0.03 -0.03 -0.01 38 1 0.23 0.05 0.21 0.22 -0.13 0.02 -0.01 0.00 -0.03 39 1 0.05 0.03 -0.06 -0.00 -0.03 0.04 -0.01 -0.01 -0.01 40 1 0.02 -0.08 -0.01 0.05 0.04 0.04 -0.01 0.01 0.01 41 1 0.20 -0.04 0.26 0.28 -0.09 0.00 -0.01 0.02 -0.01 42 1 0.04 -0.01 -0.04 -0.03 0.01 0.04 0.14 0.08 0.28 43 1 -0.04 -0.02 -0.04 0.02 0.01 0.04 0.09 0.02 0.27 55 56 57 A A A Frequencies -- 865.5313 871.0474 880.7942 Red. masses -- 1.4085 1.9925 1.4645 Frc consts -- 0.6217 0.8907 0.6694 IR Inten -- 7.6701 76.6021 11.8245 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 6 7 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 -0.02 0.01 7 7 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 8 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.02 0.00 9 7 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 12 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.17 0.08 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 14 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.05 -0.04 -0.04 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 -0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.01 -0.04 0.05 0.00 0.01 -0.01 18 6 -0.00 0.01 -0.01 -0.00 0.10 -0.18 -0.00 -0.01 0.02 19 6 -0.00 0.00 0.00 -0.03 0.03 0.03 0.00 -0.00 -0.01 20 6 0.00 0.00 0.00 -0.00 0.08 0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.03 0.06 0.00 0.01 0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.00 -0.01 -0.00 23 6 -0.00 -0.00 0.03 -0.01 0.03 0.05 -0.00 0.01 0.01 24 6 -0.05 0.02 -0.02 0.00 0.02 0.02 -0.00 0.00 0.00 25 6 0.07 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.10 0.03 -0.04 0.02 0.01 -0.00 0.00 0.00 -0.00 27 6 -0.08 0.03 -0.04 0.02 0.02 -0.01 0.00 0.00 -0.00 28 6 0.04 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 29 6 0.03 -0.02 0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 30 6 0.02 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 31 6 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.14 -0.06 0.01 33 1 0.01 -0.00 -0.00 0.08 -0.03 0.01 0.89 -0.36 0.03 34 1 0.00 -0.01 -0.01 0.06 -0.11 -0.13 -0.00 0.01 -0.02 35 1 0.01 -0.00 0.04 0.25 -0.10 0.87 -0.04 0.01 -0.12 36 1 0.00 0.00 0.01 -0.03 0.02 0.12 -0.02 0.02 0.01 37 1 0.02 -0.00 0.06 -0.02 0.06 0.09 -0.00 0.01 0.02 38 1 0.61 -0.16 0.25 -0.05 0.03 -0.01 -0.00 0.00 0.00 39 1 0.57 -0.16 0.23 -0.04 0.02 -0.05 -0.00 0.00 -0.01 40 1 -0.20 0.05 -0.09 0.05 -0.04 -0.01 0.01 -0.01 -0.00 41 1 -0.21 0.06 -0.08 0.03 -0.03 0.03 0.00 -0.01 0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.02 43 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 884.7542 888.9450 893.8251 Red. masses -- 1.8294 3.0212 1.6507 Frc consts -- 0.8437 1.4066 0.7770 IR Inten -- 22.0493 24.5753 21.0390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 0.03 0.05 0.01 -0.09 -0.01 -0.00 0.02 2 9 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 4 8 0.00 0.02 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 5 1 0.07 -0.02 0.03 0.02 -0.07 0.02 0.00 0.01 -0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 9 7 0.01 0.03 -0.00 -0.01 -0.07 -0.01 0.02 0.01 0.01 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 12 6 -0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 13 6 -0.02 -0.01 -0.00 0.02 0.01 0.04 -0.00 -0.00 -0.01 14 6 0.01 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.00 0.01 15 6 -0.02 0.02 0.07 -0.01 0.02 0.06 -0.00 -0.00 -0.01 16 6 0.06 -0.04 -0.16 0.03 -0.01 -0.11 -0.00 0.00 0.01 17 6 -0.03 -0.01 0.10 -0.02 0.01 0.04 0.00 -0.00 -0.00 18 6 -0.00 0.02 -0.06 -0.00 -0.01 0.04 0.00 -0.00 -0.01 19 6 -0.01 -0.00 0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.02 0.00 -0.02 -0.01 -0.00 0.00 0.00 21 6 -0.00 -0.02 -0.00 0.04 0.05 -0.02 -0.01 -0.01 0.00 22 6 0.00 0.03 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.00 23 6 0.03 -0.03 -0.08 -0.09 0.04 0.26 0.04 -0.03 -0.04 24 6 0.01 -0.02 -0.03 -0.04 0.05 0.07 -0.06 0.02 -0.05 25 6 -0.00 -0.00 -0.01 0.02 0.00 0.03 0.11 -0.03 0.04 26 6 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 0.00 -0.01 27 6 -0.02 -0.02 0.02 0.04 0.05 -0.05 -0.02 -0.01 0.01 28 6 -0.00 -0.00 -0.01 0.02 0.00 0.02 0.07 -0.02 0.03 29 6 0.02 0.03 0.01 -0.06 -0.07 -0.03 -0.10 0.05 -0.04 30 6 0.02 0.03 -0.00 -0.06 -0.06 0.00 -0.08 0.04 -0.04 31 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 32 1 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 33 1 0.09 -0.03 0.00 -0.08 0.02 -0.01 0.01 -0.00 0.00 34 1 -0.32 0.12 0.82 -0.24 0.10 0.53 0.03 -0.01 -0.06 35 1 0.08 -0.02 0.25 -0.06 0.05 -0.22 0.01 -0.01 0.03 36 1 0.05 -0.05 -0.01 0.09 0.02 -0.03 -0.02 -0.00 -0.00 37 1 0.04 -0.07 -0.14 -0.14 0.17 0.44 -0.05 -0.01 -0.13 38 1 0.02 -0.03 -0.01 -0.03 0.05 0.03 0.09 -0.03 0.03 39 1 0.00 -0.01 0.05 0.00 0.01 -0.12 0.10 -0.03 0.07 40 1 -0.05 0.05 0.02 0.27 -0.15 0.02 0.67 -0.17 0.30 41 1 -0.03 0.04 -0.03 0.18 -0.12 0.10 0.51 -0.14 0.20 42 1 -0.03 -0.01 -0.00 -0.00 0.01 0.05 -0.00 -0.00 -0.01 43 1 -0.00 0.00 -0.00 0.01 0.00 0.05 -0.00 -0.00 -0.01 61 62 63 A A A Frequencies -- 927.2901 929.1341 947.8452 Red. masses -- 4.0869 1.4275 4.6432 Frc consts -- 2.0705 0.7261 2.4578 IR Inten -- 23.1568 4.2644 15.5345 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.04 0.00 0.00 -0.00 0.02 0.02 -0.03 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 4 8 0.06 0.20 0.03 0.00 0.01 0.00 -0.04 -0.12 -0.02 5 1 0.03 0.23 0.01 -0.01 0.02 -0.00 -0.01 -0.11 -0.01 6 7 -0.01 -0.01 0.01 0.03 -0.02 0.00 0.00 0.01 -0.00 7 7 0.01 0.05 0.00 0.03 -0.01 0.00 -0.02 -0.04 -0.00 8 7 0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 9 7 0.05 0.11 -0.02 0.01 0.01 -0.00 0.11 0.20 -0.07 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.03 -0.03 0.01 -0.16 0.07 -0.01 0.01 0.00 -0.00 12 6 0.00 0.05 -0.02 0.03 -0.01 0.00 -0.01 -0.02 0.01 13 6 -0.15 -0.16 -0.03 -0.01 -0.01 -0.00 0.05 0.12 -0.01 14 6 0.09 -0.11 0.13 0.01 -0.01 0.01 -0.04 0.07 -0.04 15 6 -0.04 0.04 -0.01 -0.00 0.00 0.00 0.06 -0.07 0.02 16 6 -0.01 -0.01 0.03 0.00 -0.00 0.00 0.05 -0.01 0.02 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 18 6 0.01 0.00 -0.04 0.00 0.00 -0.00 -0.03 0.06 0.03 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 21 6 -0.02 -0.09 -0.14 -0.00 -0.01 -0.01 -0.03 0.02 0.11 22 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 23 6 -0.12 -0.12 0.14 -0.01 -0.01 0.01 -0.15 -0.21 0.14 24 6 0.01 -0.05 -0.05 0.00 -0.00 -0.00 0.05 -0.07 -0.17 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.03 -0.08 26 6 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.03 -0.06 0.02 27 6 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.05 -0.08 0.09 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 29 6 0.01 0.04 0.01 0.00 0.00 0.00 0.03 0.13 0.02 30 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 0.06 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.19 0.04 0.03 0.88 -0.39 0.05 -0.02 0.05 -0.03 33 1 0.10 0.02 -0.05 -0.15 0.06 -0.01 -0.01 -0.03 0.04 34 1 0.07 -0.04 -0.17 0.01 -0.00 -0.01 0.07 -0.01 0.07 35 1 0.08 -0.04 0.22 0.01 -0.00 0.02 -0.07 0.08 -0.10 36 1 0.14 -0.18 -0.23 0.01 -0.01 -0.02 -0.30 0.17 0.21 37 1 -0.15 -0.02 0.29 -0.01 -0.00 0.03 -0.19 -0.05 0.38 38 1 -0.03 -0.03 0.02 -0.00 -0.00 0.00 -0.04 -0.07 0.06 39 1 -0.05 0.00 0.03 -0.00 0.00 0.00 -0.10 0.00 0.13 40 1 -0.01 0.04 0.04 -0.00 0.00 0.00 -0.02 0.13 0.11 41 1 0.01 0.03 -0.01 0.00 0.00 -0.00 0.02 0.08 -0.01 42 1 -0.54 -0.03 -0.07 -0.03 -0.00 0.00 0.39 -0.01 0.08 43 1 0.12 0.13 0.03 0.00 0.00 -0.00 -0.19 -0.14 -0.07 64 65 66 A A A Frequencies -- 954.1121 989.6652 992.1993 Red. masses -- 5.4213 6.1774 1.3521 Frc consts -- 2.9077 3.5648 0.7843 IR Inten -- 15.3528 14.2483 0.1109 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 -0.15 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.02 0.08 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.04 -0.10 0.06 -0.03 0.04 -0.02 -0.00 0.00 -0.00 6 7 -0.00 -0.01 -0.01 -0.11 -0.21 0.38 0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 0.03 0.03 -0.21 -0.00 -0.00 0.00 8 7 -0.00 0.01 0.01 0.07 0.13 -0.03 0.00 -0.00 0.00 9 7 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.08 -0.19 -0.23 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.08 0.18 0.10 -0.00 -0.00 -0.00 13 6 -0.11 -0.05 0.03 0.01 0.06 0.03 -0.00 0.00 -0.00 14 6 0.06 0.00 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.19 -0.13 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.14 -0.20 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.13 -0.07 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.12 0.31 0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.04 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.09 0.02 -0.08 0.00 -0.00 -0.01 -0.00 -0.00 0.00 22 6 0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 23 6 0.04 0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.02 0.01 0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.02 0.01 -0.01 26 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.10 -0.03 0.04 27 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.11 0.03 -0.05 28 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 29 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.01 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 -0.01 0.00 -0.00 32 1 -0.02 -0.01 0.01 0.04 0.01 -0.50 -0.00 0.00 0.00 33 1 0.01 0.00 -0.03 0.13 0.29 -0.42 -0.00 -0.00 0.00 34 1 0.18 -0.20 0.24 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.49 -0.29 0.00 -0.01 0.02 -0.00 -0.00 0.00 36 1 -0.04 -0.04 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 37 1 0.03 0.00 -0.12 0.00 0.00 -0.00 -0.03 0.01 -0.01 38 1 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.58 0.15 -0.22 39 1 0.02 -0.00 -0.02 0.01 -0.00 -0.00 0.67 -0.19 0.27 40 1 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 41 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.26 -0.01 0.10 0.07 0.01 0.18 0.00 -0.00 0.00 43 1 -0.10 0.01 0.10 -0.05 -0.03 -0.03 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1013.6096 1021.7770 1023.9265 Red. masses -- 2.0125 1.3477 2.3373 Frc consts -- 1.2182 0.8290 1.4438 IR Inten -- 39.4093 0.3535 34.2911 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 0.01 -0.00 2 9 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 3 9 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 5 1 0.06 0.09 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 6 7 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 7 7 -0.04 -0.06 0.01 -0.00 -0.00 0.00 0.03 0.06 -0.00 8 7 0.05 -0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.01 9 7 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 13 6 -0.03 0.15 -0.04 -0.00 0.01 -0.00 0.09 -0.11 -0.01 14 6 0.01 -0.05 0.15 0.00 -0.00 0.00 -0.10 0.06 -0.01 15 6 -0.02 0.06 -0.07 -0.00 -0.00 0.00 0.00 0.11 -0.10 16 6 0.00 -0.06 0.01 0.00 0.00 0.00 -0.05 -0.09 -0.01 17 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 18 6 -0.01 0.06 0.02 -0.00 -0.00 -0.00 0.01 0.06 0.04 19 6 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.08 0.01 20 6 0.02 0.01 0.00 -0.00 -0.00 0.00 0.05 0.04 -0.03 21 6 -0.04 -0.01 -0.06 0.00 -0.00 -0.00 -0.04 0.06 0.08 22 6 0.03 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.05 0.03 23 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 24 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.04 25 6 -0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 -0.03 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 28 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 29 6 -0.01 -0.01 -0.00 0.10 -0.03 0.04 0.01 0.03 0.01 30 6 0.00 -0.00 0.00 -0.12 0.03 -0.05 -0.01 -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 0.02 0.07 -0.05 0.00 0.00 -0.00 -0.02 -0.06 0.05 33 1 0.01 -0.02 0.06 0.00 -0.00 0.00 -0.02 0.03 -0.03 34 1 0.09 -0.07 0.09 0.00 0.00 -0.00 0.03 -0.09 0.14 35 1 0.05 0.15 -0.02 -0.00 -0.00 0.00 0.05 0.24 -0.20 36 1 0.50 -0.40 -0.08 -0.01 0.01 -0.01 0.43 -0.38 0.26 37 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.04 0.06 38 1 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 39 1 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 0.03 40 1 0.01 -0.02 0.00 -0.56 0.16 -0.23 -0.02 0.04 -0.01 41 1 -0.02 0.00 -0.01 0.68 -0.21 0.27 0.03 -0.02 0.01 42 1 0.47 -0.06 0.14 0.01 -0.00 0.01 -0.18 0.06 -0.33 43 1 -0.26 -0.21 -0.27 -0.01 -0.01 -0.01 0.36 0.21 0.12 70 71 72 A A A Frequencies -- 1050.2789 1053.5169 1063.0659 Red. masses -- 2.7207 2.1524 4.5992 Frc consts -- 1.7682 1.4075 3.0623 IR Inten -- 18.8061 32.7838 46.9410 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.03 0.00 0.01 0.03 0.00 -0.02 -0.01 0.01 5 1 -0.01 -0.05 0.03 -0.01 -0.07 0.04 0.00 0.04 -0.01 6 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 7 7 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.17 0.36 -0.04 8 7 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.06 9 7 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 0.00 -0.00 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.13 12 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.11 -0.23 0.14 13 6 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.03 0.07 -0.07 14 6 0.02 -0.01 -0.03 0.01 -0.00 -0.04 0.03 -0.01 0.03 15 6 0.10 -0.07 0.04 0.15 -0.10 0.04 0.03 -0.04 0.02 16 6 -0.03 0.03 -0.01 -0.06 0.03 -0.02 0.00 0.02 0.00 17 6 -0.02 0.02 0.02 -0.03 0.03 0.02 -0.00 0.01 0.01 18 6 0.00 -0.05 -0.01 0.01 -0.08 -0.01 -0.00 -0.02 -0.01 19 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.00 0.02 -0.00 20 6 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 21 6 -0.05 0.05 -0.01 -0.09 0.08 0.01 -0.02 -0.00 -0.03 22 6 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 0.00 -0.00 23 6 0.01 0.03 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 24 6 0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 25 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.05 0.15 -0.03 -0.03 -0.09 0.02 0.00 0.01 -0.00 27 6 -0.07 -0.14 0.07 0.03 0.07 -0.03 -0.00 -0.01 -0.00 28 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 29 6 0.05 0.17 -0.03 -0.03 -0.07 0.02 0.00 0.00 -0.00 30 6 -0.06 -0.14 0.07 0.03 0.08 -0.04 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.03 -0.02 0.01 0.02 -0.01 -0.17 -0.35 0.26 33 1 0.01 0.02 -0.02 0.00 0.02 -0.01 -0.13 -0.31 0.41 34 1 -0.29 0.07 -0.14 -0.45 0.09 -0.20 -0.08 0.03 -0.05 35 1 -0.07 -0.15 -0.01 -0.10 -0.19 -0.04 -0.03 -0.06 0.01 36 1 0.28 -0.24 0.06 0.45 -0.41 0.19 0.11 -0.10 -0.04 37 1 0.00 0.08 0.07 -0.01 0.00 0.00 -0.00 -0.01 -0.02 38 1 0.15 0.18 -0.28 -0.09 -0.10 0.16 0.01 0.01 -0.02 39 1 -0.06 -0.35 -0.09 0.02 0.19 0.07 -0.00 -0.02 -0.01 40 1 0.18 0.19 -0.25 -0.10 -0.09 0.15 0.01 0.01 -0.02 41 1 -0.08 -0.35 -0.12 0.05 0.20 0.07 -0.00 -0.03 -0.01 42 1 -0.00 -0.01 0.06 -0.02 -0.00 0.03 0.28 -0.02 -0.14 43 1 -0.05 -0.03 -0.02 -0.03 -0.01 -0.01 -0.15 -0.10 -0.18 73 74 75 A A A Frequencies -- 1105.5431 1127.1035 1160.7430 Red. masses -- 2.1465 2.9317 1.3595 Frc consts -- 1.5457 2.1943 1.0792 IR Inten -- 1.7815 59.2651 3.5573 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.00 0.03 0.00 0.01 -0.00 -0.00 -0.00 3 9 0.02 0.01 -0.01 -0.08 -0.04 0.05 0.00 0.00 -0.00 4 8 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 5 1 -0.00 0.02 0.00 -0.04 -0.14 0.02 0.00 0.01 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 9 7 -0.08 -0.14 0.06 -0.03 -0.01 0.05 0.02 0.02 -0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 -0.00 13 6 0.02 0.00 -0.00 -0.10 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.03 -0.02 0.00 0.16 -0.02 -0.03 -0.01 0.01 0.00 15 6 -0.04 -0.03 0.00 0.09 0.13 0.01 0.00 -0.00 0.00 16 6 0.04 0.02 0.01 -0.11 -0.08 -0.01 0.00 0.00 -0.00 17 6 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.04 -0.02 0.02 -0.00 0.00 -0.00 19 6 0.00 0.02 -0.01 -0.01 -0.07 0.03 0.00 0.00 -0.00 20 6 -0.03 -0.04 0.03 0.10 0.15 -0.11 -0.00 -0.00 0.00 21 6 -0.01 -0.02 0.00 0.05 -0.03 -0.03 -0.00 -0.00 0.00 22 6 0.00 0.06 0.03 -0.03 -0.02 0.03 0.01 -0.00 -0.01 23 6 0.05 0.08 -0.03 0.02 0.02 -0.03 0.01 -0.00 -0.01 24 6 0.03 -0.02 -0.10 0.01 -0.01 -0.02 -0.01 -0.02 0.01 25 6 0.04 -0.06 -0.13 0.01 -0.03 -0.04 -0.02 -0.03 0.04 26 6 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.01 0.06 0.05 27 6 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.03 0.01 -0.08 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.01 29 6 0.00 0.06 0.04 0.00 0.02 0.01 -0.01 0.05 0.05 30 6 0.02 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 33 1 0.00 -0.01 0.01 -0.03 -0.03 0.04 0.00 0.00 -0.01 34 1 0.13 0.01 0.03 -0.38 -0.05 -0.11 0.00 0.00 0.00 35 1 -0.03 -0.04 0.05 0.15 0.22 -0.16 -0.01 -0.01 0.00 36 1 0.08 0.01 -0.19 -0.44 0.23 0.19 0.00 -0.02 0.03 37 1 -0.04 0.55 0.62 -0.02 0.21 0.22 -0.01 0.02 0.02 38 1 -0.13 -0.07 0.24 -0.05 -0.02 0.10 -0.13 0.03 0.37 39 1 -0.02 0.03 0.08 -0.01 -0.01 0.01 0.05 -0.32 -0.35 40 1 -0.06 0.05 0.18 -0.03 0.02 0.08 -0.19 0.00 0.47 41 1 0.03 0.15 0.05 0.01 0.04 0.01 0.04 -0.40 -0.40 42 1 0.03 0.01 -0.04 -0.13 -0.05 0.32 0.01 0.00 -0.03 43 1 0.02 0.00 -0.00 -0.13 -0.06 -0.12 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1193.5745 1199.0320 1217.2107 Red. masses -- 1.6937 1.7983 2.1053 Frc consts -- 1.4216 1.5232 1.8378 IR Inten -- 33.8396 74.9938 50.9611 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 0.04 0.01 0.01 0.05 0.01 0.01 3 9 0.00 0.00 -0.00 0.03 0.01 -0.02 0.03 0.01 -0.02 4 8 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.03 -0.05 -0.02 5 1 -0.01 -0.00 -0.00 -0.04 -0.05 0.01 -0.06 -0.17 0.02 6 7 0.04 0.07 -0.04 -0.02 -0.04 -0.02 0.02 0.04 0.02 7 7 -0.01 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 -0.04 8 7 0.01 0.01 -0.06 0.05 0.07 -0.00 -0.04 -0.06 0.04 9 7 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.00 0.03 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.07 -0.15 -0.02 0.01 0.02 -0.03 -0.01 -0.01 0.03 12 6 0.04 0.11 0.04 -0.03 -0.06 0.04 0.02 0.03 -0.04 13 6 0.01 0.01 0.04 -0.00 -0.00 -0.01 -0.06 0.00 0.01 14 6 0.00 0.00 -0.01 0.04 -0.04 -0.06 0.17 0.06 0.00 15 6 -0.00 0.00 -0.00 -0.05 0.00 -0.04 -0.02 0.01 -0.02 16 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.04 0.01 -0.02 17 6 -0.01 -0.00 -0.00 -0.06 -0.02 -0.02 -0.07 -0.02 -0.03 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 20 6 -0.01 -0.00 0.00 -0.06 -0.05 0.05 -0.07 -0.06 0.04 21 6 0.00 0.00 0.00 0.02 0.08 0.02 0.02 0.04 -0.05 22 6 0.00 0.00 -0.00 -0.04 -0.08 0.03 -0.04 -0.07 0.02 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 24 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.01 0.00 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 29 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.01 30 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.24 -0.49 0.35 0.08 0.16 -0.19 -0.10 -0.20 0.24 33 1 -0.02 0.01 0.70 -0.05 -0.12 0.28 0.07 0.10 -0.41 34 1 0.02 -0.00 0.01 0.40 -0.04 0.17 0.35 -0.04 0.15 35 1 0.01 0.01 0.00 0.07 0.09 0.03 0.11 0.13 0.03 36 1 -0.00 -0.01 0.02 0.10 -0.10 0.27 0.11 -0.15 0.20 37 1 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.05 0.05 38 1 0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.03 -0.01 0.07 39 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.05 40 1 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.03 0.02 -0.07 41 1 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.06 42 1 -0.05 0.01 0.15 -0.34 -0.01 0.47 0.12 -0.01 -0.22 43 1 -0.00 0.00 0.03 0.16 -0.04 -0.32 -0.33 -0.04 0.35 79 80 81 A A A Frequencies -- 1223.9488 1237.5115 1247.9142 Red. masses -- 1.2901 1.7596 2.5777 Frc consts -- 1.1387 1.5877 2.3651 IR Inten -- 1.7735 75.0715 14.0544 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 -0.01 -0.02 2 9 0.01 0.00 0.00 0.06 0.03 0.02 -0.01 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.01 -0.00 5 1 -0.01 -0.02 0.00 0.02 0.04 0.00 -0.01 -0.03 0.01 6 7 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 8 7 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 9 7 -0.00 -0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.04 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.02 -0.03 -0.06 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 0.01 -0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 14 6 0.02 0.00 -0.00 -0.05 -0.01 0.01 0.00 -0.02 -0.00 15 6 -0.00 -0.00 -0.00 0.06 -0.07 0.04 -0.01 0.00 -0.00 16 6 -0.01 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.09 -0.09 -0.05 0.02 0.00 0.00 18 6 0.00 -0.00 0.00 0.02 -0.06 0.01 0.01 -0.01 -0.00 19 6 -0.00 0.00 0.00 -0.07 0.02 0.02 -0.01 -0.01 0.00 20 6 -0.01 -0.00 0.00 -0.06 0.05 -0.02 -0.00 0.01 -0.00 21 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 0.02 0.02 -0.01 22 6 -0.00 0.00 0.00 0.04 0.07 -0.02 -0.05 -0.06 0.04 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.06 0.10 24 6 0.01 -0.00 -0.02 -0.00 -0.01 0.00 0.03 0.07 0.01 25 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.05 -0.04 -0.15 26 6 0.02 0.03 -0.03 -0.00 -0.01 0.00 0.00 -0.07 -0.06 27 6 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.03 0.00 0.08 28 6 0.03 -0.05 -0.10 -0.00 0.01 0.02 -0.04 0.09 0.16 29 6 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.02 0.05 0.08 30 6 -0.02 -0.04 0.01 0.00 0.00 -0.00 0.03 -0.03 -0.10 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 32 1 -0.01 -0.02 0.02 0.02 0.03 -0.03 -0.03 -0.06 0.06 33 1 0.01 0.01 -0.04 0.00 -0.00 0.03 0.01 0.01 -0.08 34 1 0.04 -0.00 0.02 0.01 0.02 0.01 -0.08 0.01 -0.03 35 1 0.03 0.04 -0.00 0.59 0.74 -0.07 0.05 0.06 -0.01 36 1 0.01 -0.02 0.02 -0.03 0.02 -0.11 0.10 0.12 -0.30 37 1 -0.01 0.05 0.07 0.00 -0.02 -0.01 0.08 -0.40 -0.54 38 1 0.15 0.07 -0.34 0.01 -0.00 -0.02 0.06 -0.07 -0.18 39 1 -0.02 0.50 0.39 0.00 -0.03 -0.02 -0.04 0.08 0.16 40 1 -0.22 -0.08 0.49 0.02 0.00 -0.05 -0.08 0.05 0.22 41 1 -0.01 -0.29 -0.18 0.00 -0.03 -0.02 0.04 -0.21 -0.27 42 1 0.01 -0.00 -0.01 0.06 0.01 -0.07 0.04 -0.00 -0.02 43 1 -0.03 -0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.00 0.01 82 83 84 A A A Frequencies -- 1254.0948 1266.5030 1269.6040 Red. masses -- 1.9653 1.9007 1.9704 Frc consts -- 1.8211 1.7963 1.8712 IR Inten -- 12.6338 35.4271 24.6165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 2 9 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.05 0.01 0.01 3 9 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.02 -0.01 0.01 4 8 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.01 -0.01 -0.00 5 1 -0.01 -0.02 0.00 0.03 0.07 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.03 -0.07 -0.02 -0.03 -0.06 -0.01 7 7 0.00 0.00 0.00 0.01 0.04 0.07 0.02 0.04 0.07 8 7 0.00 -0.00 -0.00 -0.02 -0.02 -0.07 -0.02 -0.04 -0.07 9 7 0.01 -0.00 -0.02 0.00 0.04 0.03 -0.01 -0.03 -0.01 10 7 0.02 -0.03 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.02 0.05 -0.03 0.02 0.05 -0.04 13 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 -0.02 -0.00 0.05 14 6 0.01 0.01 -0.00 0.04 0.04 0.02 0.04 0.03 0.01 15 6 0.01 -0.00 0.00 -0.02 0.04 -0.02 0.05 -0.02 0.02 16 6 -0.03 -0.00 -0.01 0.05 -0.00 0.02 -0.07 -0.00 -0.02 17 6 -0.03 0.00 -0.00 0.06 0.01 0.01 -0.09 -0.01 -0.02 18 6 -0.01 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.00 19 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.01 20 6 0.02 -0.01 -0.00 -0.07 -0.02 0.02 0.06 -0.00 -0.01 21 6 -0.02 -0.02 0.01 0.04 0.03 -0.05 -0.03 -0.05 -0.00 22 6 0.05 0.07 -0.03 -0.06 -0.10 0.02 0.05 0.09 -0.02 23 6 0.01 -0.03 -0.05 0.01 -0.02 -0.04 -0.01 0.04 0.05 24 6 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.02 25 6 -0.02 0.04 0.09 -0.01 -0.00 0.03 0.02 -0.01 -0.06 26 6 0.01 -0.05 -0.05 0.01 -0.00 -0.01 -0.00 -0.00 0.01 27 6 0.00 0.03 0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 28 6 -0.05 0.07 0.18 -0.01 0.00 0.03 0.01 0.00 -0.02 29 6 -0.02 -0.02 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 30 6 0.02 0.02 -0.04 0.00 0.01 -0.00 -0.00 -0.02 -0.01 31 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.01 -0.01 0.16 0.33 -0.38 0.15 0.30 -0.33 33 1 -0.00 -0.00 0.01 -0.02 -0.04 0.47 -0.02 -0.02 0.41 34 1 0.17 -0.03 0.07 -0.32 0.06 -0.13 0.39 -0.08 0.16 35 1 -0.13 -0.15 0.01 0.17 0.17 0.01 -0.22 -0.23 0.00 36 1 -0.09 -0.11 0.28 0.10 0.04 -0.16 -0.09 -0.07 0.13 37 1 -0.05 0.25 0.35 -0.02 0.13 0.18 0.03 -0.16 -0.23 38 1 0.19 -0.00 -0.51 0.05 0.01 -0.12 -0.05 -0.02 0.12 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.04 40 1 0.08 0.01 -0.19 0.02 -0.00 -0.04 -0.03 0.01 0.09 41 1 0.03 -0.33 -0.32 0.01 -0.05 -0.05 -0.00 0.06 0.05 42 1 -0.03 -0.00 0.03 0.04 0.02 -0.14 0.08 0.01 -0.14 43 1 0.00 0.00 -0.01 -0.15 -0.00 0.27 -0.14 0.01 0.23 85 86 87 A A A Frequencies -- 1292.1263 1326.4046 1334.5260 Red. masses -- 2.1099 5.7197 4.0249 Frc consts -- 2.0755 5.9289 4.2234 IR Inten -- 14.7733 0.5078 52.5853 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 9 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.01 0.01 3 9 0.04 0.01 -0.02 0.01 0.00 -0.00 0.03 0.01 -0.01 4 8 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.03 -0.12 0.02 5 1 -0.03 -0.05 -0.00 -0.08 -0.18 0.03 0.25 0.55 -0.12 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.03 0.06 -0.06 7 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.06 0.02 8 7 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.06 0.15 0.13 9 7 -0.01 -0.04 -0.01 -0.05 -0.06 0.06 -0.00 -0.01 -0.00 10 7 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.04 -0.09 -0.07 12 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.06 13 6 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.07 -0.08 14 6 0.05 0.05 -0.01 0.05 0.01 -0.01 -0.00 0.22 0.06 15 6 -0.05 0.07 -0.05 -0.01 0.03 -0.01 0.18 0.12 0.02 16 6 0.06 -0.00 0.02 -0.01 -0.01 0.00 -0.07 -0.03 -0.01 17 6 0.09 0.03 0.02 0.01 0.02 0.00 -0.07 -0.03 -0.02 18 6 0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.03 0.00 19 6 -0.02 -0.02 0.01 -0.00 -0.01 0.00 0.02 0.02 -0.01 20 6 -0.10 -0.05 0.04 -0.02 -0.01 0.01 -0.08 -0.12 0.05 21 6 -0.04 -0.04 0.00 -0.02 -0.00 0.04 -0.02 -0.09 -0.06 22 6 0.09 0.14 -0.04 -0.01 0.03 0.04 0.00 0.01 -0.00 23 6 -0.01 0.03 0.04 -0.03 -0.11 -0.04 -0.00 0.00 0.01 24 6 -0.01 -0.00 0.03 0.12 0.12 -0.15 -0.01 -0.00 0.01 25 6 0.02 -0.01 -0.05 0.11 0.37 -0.00 0.01 0.01 -0.01 26 6 -0.00 -0.00 -0.00 -0.09 -0.07 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.01 0.01 0.00 -0.16 -0.11 -0.00 -0.01 -0.00 28 6 0.00 0.01 -0.00 0.09 0.20 -0.09 0.00 0.01 -0.00 29 6 -0.00 0.01 0.01 -0.09 -0.10 0.14 -0.00 0.00 0.01 30 6 0.00 -0.02 -0.01 -0.03 -0.14 -0.03 -0.00 -0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 32 1 0.01 0.01 -0.00 0.00 0.01 0.01 0.03 0.03 -0.23 33 1 -0.00 -0.02 0.01 -0.00 -0.01 0.03 -0.02 -0.04 -0.01 34 1 -0.34 0.06 -0.15 0.00 -0.01 -0.00 -0.11 -0.03 -0.01 35 1 0.14 0.11 0.02 -0.00 -0.02 0.00 -0.10 -0.12 0.04 36 1 -0.19 -0.29 0.72 0.08 0.03 -0.16 0.02 0.05 -0.43 37 1 0.02 -0.11 -0.16 -0.04 -0.07 0.02 -0.00 -0.00 -0.00 38 1 -0.02 -0.01 0.06 -0.14 -0.09 0.30 -0.00 -0.00 0.00 39 1 -0.01 0.02 0.04 -0.01 0.04 0.05 -0.00 0.00 0.01 40 1 -0.03 0.01 0.07 0.11 -0.06 -0.32 -0.01 0.00 0.02 41 1 0.00 0.04 0.03 -0.02 -0.42 -0.25 -0.00 0.01 0.01 42 1 -0.15 0.01 0.10 -0.06 0.00 0.07 -0.17 -0.01 -0.14 43 1 -0.06 -0.03 0.04 -0.05 -0.02 0.04 0.12 0.06 -0.09 88 89 90 A A A Frequencies -- 1346.5119 1347.2392 1358.5904 Red. masses -- 2.2716 2.1572 3.2424 Frc consts -- 2.4266 2.3069 3.5261 IR Inten -- 50.2377 81.3413 117.9899 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.04 -0.02 -0.01 3 9 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.03 -0.07 -0.01 5 1 -0.00 0.01 -0.00 0.03 0.06 -0.01 0.03 0.02 -0.01 6 7 0.03 0.06 -0.04 -0.03 -0.06 0.04 -0.03 -0.08 0.00 7 7 -0.00 -0.01 0.06 0.00 0.00 -0.06 -0.01 -0.03 -0.09 8 7 0.01 0.06 0.09 -0.01 -0.06 -0.09 0.03 0.06 -0.01 9 7 0.01 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.04 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.04 -0.10 -0.06 0.04 0.10 0.06 0.04 0.09 0.06 12 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 13 6 0.00 -0.02 -0.05 -0.00 0.02 0.06 -0.01 -0.04 -0.03 14 6 0.01 -0.04 -0.00 -0.03 0.02 0.01 0.12 0.20 0.03 15 6 -0.07 -0.09 0.01 0.07 0.08 -0.00 -0.08 -0.14 0.03 16 6 0.03 0.02 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 17 6 0.03 0.02 0.01 -0.03 -0.03 -0.01 0.06 0.14 0.02 18 6 -0.00 -0.02 -0.00 -0.00 0.02 0.00 0.04 -0.06 -0.00 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 -0.04 0.02 20 6 0.05 0.07 -0.04 -0.04 -0.06 0.03 0.02 0.12 -0.07 21 6 0.01 0.03 -0.01 0.00 -0.01 -0.01 -0.05 -0.04 0.05 22 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 0.00 23 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.01 24 6 -0.03 -0.04 0.03 -0.03 -0.03 0.02 -0.00 -0.01 -0.00 25 6 0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.02 26 6 -0.03 -0.01 0.06 -0.02 -0.01 0.05 0.00 0.00 -0.00 27 6 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 28 6 0.06 0.14 -0.04 0.05 0.13 -0.03 -0.00 -0.00 -0.00 29 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 30 6 0.00 -0.07 -0.05 0.00 -0.06 -0.05 0.00 0.01 0.00 31 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 32 1 0.05 0.08 -0.30 -0.06 -0.09 0.31 -0.03 -0.04 0.23 33 1 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.04 -0.05 0.19 34 1 0.10 0.01 0.03 -0.11 -0.00 -0.03 0.35 -0.05 0.12 35 1 0.05 0.06 -0.03 -0.05 -0.05 0.03 0.10 0.04 -0.08 36 1 0.02 -0.07 0.17 -0.05 0.07 -0.12 0.36 -0.10 -0.43 37 1 0.00 0.07 0.07 0.00 0.07 0.07 0.01 -0.01 -0.01 38 1 0.17 0.03 -0.40 0.17 0.04 -0.40 0.03 0.01 -0.07 39 1 0.00 -0.28 -0.20 0.00 -0.28 -0.20 0.01 -0.05 -0.05 40 1 -0.17 -0.06 0.36 -0.17 -0.05 0.37 -0.02 -0.01 0.05 41 1 -0.01 0.31 0.26 -0.01 0.32 0.26 -0.00 0.04 0.03 42 1 0.09 -0.02 -0.18 -0.05 0.02 0.16 -0.34 -0.01 0.27 43 1 -0.12 0.03 0.21 0.14 -0.02 -0.23 -0.03 0.03 0.11 91 92 93 A A A Frequencies -- 1373.7502 1379.0647 1388.8401 Red. masses -- 2.4564 2.4513 3.6588 Frc consts -- 2.7313 2.7468 4.1581 IR Inten -- 34.0044 45.6671 46.2389 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 0.01 0.00 2 9 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.01 3 9 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.03 0.00 -0.01 4 8 -0.02 -0.01 0.03 0.02 0.04 -0.02 0.02 0.06 -0.00 5 1 0.21 0.45 -0.07 -0.16 -0.39 0.07 -0.11 -0.24 0.05 6 7 -0.04 -0.09 -0.03 -0.02 -0.06 -0.03 -0.03 -0.07 -0.05 7 7 -0.02 -0.06 -0.09 -0.01 -0.03 -0.07 -0.01 -0.04 -0.04 8 7 0.02 0.09 0.01 0.02 0.10 0.06 0.02 0.07 0.06 9 7 0.01 0.04 0.02 -0.03 -0.05 0.02 0.05 0.04 -0.07 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.04 0.10 0.04 0.01 0.04 0.03 0.02 0.04 0.00 12 6 -0.00 0.00 0.04 -0.00 -0.00 0.03 0.01 0.03 0.04 13 6 0.05 -0.02 -0.06 0.03 -0.01 -0.08 0.01 0.00 -0.02 14 6 -0.04 -0.03 0.02 0.01 -0.08 0.01 -0.07 -0.13 -0.01 15 6 -0.04 -0.05 0.01 0.02 0.08 -0.02 0.13 0.08 0.01 16 6 0.04 0.04 0.00 -0.01 -0.01 0.00 -0.09 -0.10 -0.02 17 6 -0.04 -0.11 -0.01 -0.02 -0.05 -0.01 0.05 0.22 0.01 18 6 -0.05 0.03 0.01 -0.01 0.02 0.00 0.07 -0.07 -0.01 19 6 0.03 0.03 -0.01 0.02 0.01 -0.00 -0.05 -0.04 0.01 20 6 0.08 0.01 -0.01 -0.01 -0.04 0.02 -0.12 -0.01 0.02 21 6 0.05 0.02 -0.09 -0.04 -0.00 0.07 -0.01 0.01 0.04 22 6 -0.01 -0.04 -0.01 0.01 0.04 0.01 -0.00 -0.02 0.01 23 6 0.01 0.01 -0.02 -0.03 -0.04 0.03 0.03 0.04 -0.02 24 6 -0.04 -0.04 0.06 0.09 0.09 -0.11 -0.09 -0.10 0.10 25 6 0.03 0.03 -0.05 -0.04 -0.04 0.07 0.03 0.02 -0.05 26 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 27 6 -0.00 -0.04 -0.02 0.00 0.06 0.03 -0.00 -0.05 -0.03 28 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 29 6 -0.02 0.01 0.05 0.03 -0.02 -0.07 -0.02 0.02 0.06 30 6 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.01 -0.02 -0.03 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.09 0.27 0.00 0.01 0.06 -0.02 -0.03 0.09 33 1 -0.02 -0.02 0.19 -0.02 -0.03 0.22 0.01 0.02 0.14 34 1 -0.18 0.08 -0.08 -0.13 0.01 -0.05 0.40 -0.18 0.18 35 1 -0.05 0.04 0.01 -0.05 -0.03 0.03 0.11 -0.04 -0.01 36 1 -0.09 -0.08 0.30 0.01 0.08 -0.14 -0.12 0.15 -0.06 37 1 0.00 0.07 0.05 -0.01 -0.12 -0.09 0.01 0.12 0.08 38 1 -0.06 -0.01 0.13 0.07 0.01 -0.18 -0.04 0.00 0.09 39 1 -0.01 0.16 0.14 0.02 -0.25 -0.22 -0.01 0.20 0.17 40 1 0.05 0.03 -0.11 -0.08 -0.05 0.17 0.07 0.04 -0.14 41 1 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.01 -0.01 42 1 -0.01 0.00 -0.06 0.03 -0.00 -0.13 0.25 0.00 -0.36 43 1 -0.23 0.03 0.44 -0.33 0.01 0.49 -0.13 0.01 0.20 94 95 96 A A A Frequencies -- 1395.0479 1403.5597 1439.4796 Red. masses -- 2.3045 1.8954 3.6061 Frc consts -- 2.6424 2.2000 4.4025 IR Inten -- 73.1962 15.2570 14.3163 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.02 -0.00 0.04 0.00 0.01 0.01 0.00 0.01 -0.00 5 1 0.27 0.65 -0.11 0.07 0.17 -0.02 -0.04 -0.07 0.02 6 7 -0.00 -0.00 0.00 0.03 0.09 0.09 0.03 0.09 0.14 7 7 -0.00 -0.01 0.01 0.02 0.04 0.01 0.02 0.02 -0.19 8 7 -0.01 -0.02 -0.03 -0.03 -0.02 -0.08 0.05 0.10 -0.00 9 7 -0.06 -0.02 0.10 0.02 0.00 -0.03 -0.01 0.01 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.03 -0.02 -0.02 -0.05 0.02 -0.05 -0.08 0.23 12 6 0.00 0.01 0.02 -0.03 -0.08 -0.08 -0.05 -0.14 -0.21 13 6 0.03 0.01 0.01 0.12 0.03 -0.08 -0.07 -0.03 0.05 14 6 -0.07 -0.04 -0.02 -0.03 -0.04 0.01 -0.03 0.01 0.02 15 6 0.06 -0.03 0.04 0.04 0.04 -0.00 0.01 -0.01 0.01 16 6 -0.04 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 17 6 0.03 0.13 0.01 -0.00 0.02 -0.00 0.01 0.02 -0.00 18 6 0.03 -0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 19 6 -0.04 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 20 6 -0.04 0.03 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 21 6 0.04 0.01 -0.11 -0.02 -0.00 0.03 0.03 0.00 -0.06 22 6 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.02 23 6 -0.02 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.08 0.10 -0.09 -0.02 -0.03 0.02 0.01 0.02 -0.00 25 6 -0.02 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 27 6 -0.00 0.04 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.02 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 30 6 -0.01 0.02 0.03 0.00 -0.00 -0.01 -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 -0.03 -0.07 0.09 0.02 0.04 -0.07 0.13 0.25 -0.13 33 1 0.02 0.02 -0.09 -0.04 -0.10 -0.09 -0.14 -0.27 0.43 34 1 0.29 -0.09 0.13 0.02 -0.03 0.01 0.05 -0.01 0.02 35 1 0.09 0.02 -0.02 -0.01 -0.02 0.01 0.04 0.03 0.01 36 1 -0.18 -0.05 0.34 0.03 0.05 -0.15 -0.09 -0.01 0.16 37 1 -0.02 -0.09 -0.06 0.00 0.02 0.01 -0.01 -0.00 0.01 38 1 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 39 1 0.01 -0.16 -0.13 -0.00 0.04 0.03 -0.00 -0.01 -0.00 40 1 -0.06 -0.04 0.11 0.01 0.01 -0.03 -0.01 -0.00 0.02 41 1 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 42 1 0.02 0.03 -0.03 -0.40 0.05 0.49 0.39 -0.10 -0.23 43 1 -0.05 -0.04 0.04 -0.43 -0.12 0.48 0.30 0.22 -0.08 97 98 99 A A A Frequencies -- 1475.9660 1487.9166 1500.5641 Red. masses -- 3.1156 4.3291 1.1891 Frc consts -- 3.9990 5.6469 1.5775 IR Inten -- 13.8531 157.9873 17.8367 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.02 0.05 -0.01 0.07 0.15 -0.02 0.01 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 8 7 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.02 9 7 -0.02 -0.02 0.03 0.00 -0.00 -0.01 -0.00 0.00 0.00 10 7 -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 -0.01 0.02 0.00 0.01 -0.02 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.04 -0.01 -0.07 14 6 0.01 -0.00 -0.01 0.02 -0.04 -0.02 -0.01 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.02 -0.06 -0.00 0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.02 0.07 -0.02 -0.01 0.01 -0.00 17 6 0.00 -0.00 0.00 -0.04 -0.16 0.02 -0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.29 0.21 0.04 0.04 0.03 0.00 19 6 -0.00 -0.00 0.00 -0.07 -0.19 0.03 -0.02 -0.02 0.00 20 6 -0.00 0.00 -0.00 -0.23 0.16 -0.05 -0.04 0.01 0.00 21 6 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 22 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.06 0.03 -0.10 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 25 6 -0.06 -0.11 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.05 0.08 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.06 -0.02 -0.17 -0.00 0.00 0.00 0.00 0.00 -0.00 28 6 -0.05 -0.13 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.03 0.08 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.05 -0.03 -0.16 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 33 1 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 -0.01 34 1 -0.00 0.00 -0.00 -0.02 0.08 -0.04 0.00 0.01 -0.00 35 1 -0.00 -0.01 -0.00 -0.34 -0.50 -0.27 -0.03 -0.06 -0.03 36 1 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.01 -0.08 -0.10 0.00 0.00 -0.01 0.00 -0.00 -0.00 38 1 0.23 0.17 -0.44 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.06 0.35 0.10 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 40 1 0.21 0.17 -0.39 -0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.05 0.36 0.14 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 42 1 0.02 -0.00 -0.02 -0.09 0.13 -0.32 0.41 -0.31 0.51 43 1 0.01 0.00 -0.01 -0.15 -0.23 -0.12 0.30 0.51 0.31 100 101 102 A A A Frequencies -- 1524.0672 1536.9540 1558.0815 Red. masses -- 4.1144 3.3921 2.9907 Frc consts -- 5.6307 4.7210 4.2776 IR Inten -- 13.3688 40.2921 21.2175 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 -0.02 -0.03 -0.01 0.05 -0.02 -0.00 0.04 5 1 -0.08 -0.22 0.04 0.27 0.63 -0.09 0.20 0.47 -0.07 6 7 -0.02 -0.06 -0.07 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 7 7 0.03 0.06 -0.12 0.02 0.02 -0.07 0.01 0.00 -0.03 8 7 -0.08 -0.16 0.27 -0.04 -0.07 0.12 -0.01 -0.02 0.04 9 7 -0.02 0.02 0.07 0.04 -0.04 -0.12 0.01 -0.03 -0.06 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.03 -0.05 0.10 -0.01 -0.02 0.07 -0.00 -0.01 0.03 12 6 0.07 0.15 -0.09 0.03 0.06 -0.06 0.01 0.02 -0.02 13 6 0.10 0.05 -0.12 -0.02 0.03 -0.01 -0.03 0.01 0.01 14 6 -0.10 0.04 0.08 0.08 -0.08 -0.14 0.09 -0.07 -0.13 15 6 0.03 -0.04 0.03 -0.03 0.04 -0.03 -0.03 0.04 -0.02 16 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 18 6 0.02 0.01 0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.01 0.02 -0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 21 6 0.03 -0.00 -0.07 -0.02 0.02 0.06 -0.05 0.00 0.11 22 6 0.02 -0.03 -0.08 -0.06 0.05 0.18 0.01 0.04 0.01 23 6 -0.01 -0.03 -0.02 0.02 0.10 0.06 -0.02 -0.12 -0.07 24 6 0.01 0.04 0.03 -0.01 -0.13 -0.09 0.02 0.14 0.08 25 6 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.02 0.03 0.07 26 6 0.01 0.01 -0.01 -0.03 -0.03 0.05 0.04 0.04 -0.07 27 6 -0.00 -0.02 -0.01 0.01 0.05 0.02 -0.00 -0.07 -0.04 28 6 -0.01 0.00 0.02 0.02 -0.01 -0.07 -0.05 0.01 0.12 29 6 0.00 0.01 -0.00 -0.02 -0.05 0.03 0.05 0.07 -0.08 30 6 0.00 -0.02 -0.02 -0.00 0.08 0.06 -0.01 -0.12 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.11 0.22 -0.19 0.05 0.11 -0.07 0.02 0.04 -0.02 33 1 0.04 0.14 0.22 0.02 0.05 0.12 0.01 0.01 0.04 34 1 0.03 -0.01 0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.01 35 1 -0.02 -0.03 -0.02 0.02 0.04 0.03 0.01 0.02 0.02 36 1 -0.06 -0.00 0.05 0.06 0.01 -0.01 0.10 0.02 -0.12 37 1 -0.02 0.02 0.06 0.06 -0.04 -0.17 -0.07 0.02 0.17 38 1 -0.02 0.00 0.05 0.07 -0.01 -0.18 -0.11 0.01 0.26 39 1 -0.01 0.05 0.05 0.02 -0.16 -0.16 -0.02 0.25 0.22 40 1 -0.02 0.01 0.05 0.07 -0.03 -0.18 -0.12 0.04 0.32 41 1 -0.00 0.06 0.05 0.01 -0.21 -0.17 -0.02 0.29 0.27 42 1 -0.41 0.10 0.37 0.07 -0.00 -0.02 0.10 -0.01 -0.07 43 1 -0.07 -0.23 -0.34 -0.00 -0.05 -0.16 -0.01 -0.01 -0.04 103 104 105 A A A Frequencies -- 1597.9782 1600.7721 1612.1057 Red. masses -- 4.6227 5.3349 5.8411 Frc consts -- 6.9549 8.0544 8.9439 IR Inten -- 95.0578 81.3481 4.6948 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 0.01 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 0.02 0.00 -0.03 0.00 0.00 -0.01 5 1 0.01 0.01 0.01 -0.15 -0.36 0.06 -0.04 -0.10 0.02 6 7 0.01 0.01 -0.20 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.07 -0.14 -0.00 -0.00 0.02 -0.00 0.00 0.00 8 7 0.00 -0.01 -0.16 0.01 0.01 -0.01 0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 0.05 -0.10 -0.19 0.04 -0.08 -0.16 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 11 6 -0.08 -0.15 0.27 0.00 0.01 -0.02 0.00 0.00 -0.00 12 6 -0.02 0.01 0.34 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 13 6 0.01 0.01 0.03 0.03 -0.01 -0.01 0.01 -0.00 -0.00 14 6 -0.01 -0.00 0.01 -0.10 0.08 0.12 -0.03 0.02 0.03 15 6 0.00 0.00 -0.00 0.02 -0.05 0.02 0.01 -0.02 0.00 16 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 21 6 0.00 -0.00 -0.01 0.11 0.02 -0.20 0.04 0.01 -0.07 22 6 -0.00 0.00 0.01 -0.13 0.06 0.36 -0.06 0.06 0.18 23 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.03 -0.22 -0.14 24 6 0.00 -0.00 -0.00 0.03 -0.06 -0.12 0.00 0.28 0.25 25 6 -0.00 0.00 0.00 -0.03 0.09 0.12 0.07 -0.03 -0.20 26 6 0.00 0.00 -0.00 0.02 0.02 -0.03 -0.06 -0.07 0.11 27 6 0.00 -0.00 -0.00 0.00 -0.06 -0.05 0.02 0.17 0.07 28 6 -0.00 -0.00 0.00 -0.05 0.00 0.12 -0.01 -0.15 -0.08 29 6 0.00 0.00 -0.00 0.06 0.04 -0.12 -0.02 0.03 0.08 30 6 -0.00 -0.00 -0.00 -0.02 -0.09 -0.01 0.01 0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 0.21 0.41 -0.34 -0.01 -0.03 0.02 -0.00 -0.00 0.00 33 1 0.09 0.16 -0.54 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 36 1 -0.01 -0.00 0.01 -0.17 -0.03 0.33 -0.07 -0.01 0.13 37 1 0.00 -0.00 -0.00 0.03 -0.07 -0.15 -0.12 0.05 0.31 38 1 -0.00 -0.00 0.01 -0.08 0.00 0.21 0.15 -0.02 -0.42 39 1 -0.00 0.00 0.00 -0.01 0.19 0.16 0.05 -0.24 -0.28 40 1 -0.00 0.00 0.01 -0.12 0.00 0.29 0.11 0.06 -0.21 41 1 -0.00 0.00 0.00 -0.03 0.17 0.20 0.02 -0.11 -0.12 42 1 0.04 -0.02 0.12 -0.08 0.01 0.05 -0.02 0.00 0.02 43 1 0.00 0.07 0.12 0.04 0.00 -0.01 0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1654.8874 1682.9618 1708.0175 Red. masses -- 7.4703 8.4184 5.9866 Frc consts -- 12.0539 14.0484 10.2900 IR Inten -- 1.4238 114.9305 52.4441 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.07 -0.02 -0.02 -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 1 0.01 0.03 -0.01 -0.00 -0.02 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 -0.01 0.06 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.01 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.41 0.25 -0.18 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.47 -0.26 0.16 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.20 0.07 -0.03 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.13 -0.12 0.03 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.10 0.00 -0.00 -0.00 0.01 -0.01 -0.02 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 24 6 -0.04 -0.16 -0.05 0.00 0.00 0.00 -0.01 0.02 0.05 25 6 0.14 0.36 -0.09 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.11 -0.17 0.14 0.00 -0.00 -0.00 -0.11 0.04 0.29 27 6 0.05 0.24 0.04 -0.00 0.00 0.00 0.05 -0.18 -0.23 28 6 -0.13 -0.31 0.10 0.00 -0.00 -0.00 -0.05 0.07 0.17 29 6 0.11 0.15 -0.16 -0.00 0.00 0.00 0.10 -0.04 -0.28 30 6 -0.06 -0.24 -0.02 0.00 -0.00 -0.00 -0.05 0.18 0.24 31 6 0.01 0.02 -0.01 -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 -0.01 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.39 0.20 0.21 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.18 0.24 -0.02 0.00 0.00 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.05 0.01 0.00 -0.02 37 1 0.05 0.05 -0.05 0.00 0.00 0.00 -0.00 0.01 0.03 38 1 0.07 -0.14 -0.27 -0.00 -0.00 0.00 0.17 0.12 -0.33 39 1 0.08 -0.14 -0.29 -0.00 -0.00 -0.00 0.03 0.32 0.15 40 1 -0.08 0.12 0.29 0.00 0.00 -0.01 -0.16 -0.12 0.30 41 1 -0.08 0.10 0.28 0.00 0.00 0.00 -0.03 -0.33 -0.16 42 1 0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1825.8431 2410.2547 3111.4131 Red. masses -- 10.7274 12.6834 1.0692 Frc consts -- 21.0704 43.4122 6.0986 IR Inten -- 64.1736 57.7784 10.9773 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 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 1 -0.02 -0.02 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 7 0.00 -0.00 -0.00 0.15 -0.23 -0.52 -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 0.06 -0.03 0.04 14 6 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.04 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.16 0.09 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.17 -0.10 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.35 -0.10 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.65 -0.14 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.37 0.26 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 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 0.01 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.03 -0.04 -0.10 -0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 30 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.20 0.31 0.71 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 0.18 0.06 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 -0.12 0.21 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 -0.00 0.02 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 -0.01 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.01 -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 0.04 -0.02 0.02 0.00 -0.00 0.00 -0.09 -0.29 -0.07 43 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.57 0.65 -0.39 112 113 114 A A A Frequencies -- 3189.9287 3210.4337 3219.9562 Red. masses -- 1.0913 1.0902 1.0982 Frc consts -- 6.5426 6.6207 6.7084 IR Inten -- 13.4133 2.0016 0.0956 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 1 -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 7 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 0.02 0.00 -0.01 -0.09 -0.01 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 -0.07 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.05 -0.06 -0.03 -0.01 -0.02 -0.01 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 -0.01 -0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.76 -0.57 -0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.53 0.71 0.36 0.15 0.20 0.10 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 -0.08 -0.24 -0.06 0.28 0.85 0.21 43 1 -0.00 0.00 0.00 0.05 -0.05 0.03 -0.17 0.18 -0.11 115 116 117 A A A Frequencies -- 3222.9722 3233.0110 3240.9759 Red. masses -- 1.0888 1.0912 1.0963 Frc consts -- 6.6639 6.7201 6.7849 IR Inten -- 6.0629 1.8003 3.5716 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 1 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 7 -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 -0.00 -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 -0.01 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 27 6 0.02 0.03 -0.03 -0.00 -0.00 0.00 0.03 0.04 -0.05 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 -0.02 -0.08 -0.02 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.04 0.02 0.00 0.00 -0.00 0.02 0.03 -0.02 38 1 0.16 0.82 0.16 -0.01 -0.03 -0.01 -0.09 -0.49 -0.10 39 1 -0.23 -0.30 0.35 0.02 0.03 -0.04 -0.38 -0.49 0.59 40 1 0.01 0.05 0.01 0.18 0.90 0.19 0.00 0.01 0.00 41 1 -0.01 -0.01 0.01 -0.15 -0.19 0.23 -0.03 -0.03 0.04 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 0.00 118 119 120 A A A Frequencies -- 3255.1686 3276.4402 3294.2795 Red. masses -- 1.0946 1.0918 1.0984 Frc consts -- 6.8339 6.9054 7.0232 IR Inten -- 0.4437 6.5777 1.7986 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 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 6 7 -0.00 -0.00 0.00 0.00 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 7 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 -0.02 -0.06 -0.06 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.01 -0.09 0.01 -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 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.05 -0.06 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 0.26 0.65 0.69 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.13 0.03 34 1 -0.00 -0.00 0.00 0.18 0.97 -0.09 -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 -0.01 -0.01 0.01 38 1 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.06 -0.32 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.42 -0.53 0.65 -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 0.00 121 122 123 A A A Frequencies -- 3294.5729 3306.1183 3556.4315 Red. masses -- 1.0952 1.1012 1.0668 Frc consts -- 7.0038 7.0914 7.9501 IR Inten -- 2.6880 2.0255 713.2221 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 -0.02 -0.06 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.30 0.93 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 7 -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 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.03 -0.08 -0.02 -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 -0.05 -0.07 0.04 -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 -0.01 -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 0.01 0.01 -0.04 -0.10 -0.10 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.36 0.90 0.20 -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 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.51 0.73 -0.44 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.01 0.06 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 0.01 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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5570.93238******************** X -0.33800 -0.58729 0.73542 Y 0.04731 0.76982 0.63651 Z 0.93996 -0.24993 0.23241 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01555 0.00307 0.00297 Rotational constants (GHZ): 0.32396 0.06392 0.06183 Zero-point vibrational energy 814153.7 (Joules/Mol) 194.58740 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.53 24.12 43.63 54.02 73.19 (Kelvin) 81.36 82.87 132.28 140.72 152.12 187.95 212.88 230.87 255.47 276.35 303.69 334.74 377.06 382.06 418.64 440.49 452.79 463.96 515.88 559.02 596.06 600.02 622.08 663.35 672.13 691.77 754.23 777.26 785.71 819.88 824.96 830.94 843.22 891.61 903.62 946.94 955.85 960.53 979.93 1003.06 1012.61 1019.99 1045.78 1080.83 1085.34 1137.23 1152.93 1159.78 1180.81 1245.31 1253.24 1267.27 1272.96 1278.99 1286.02 1334.16 1336.82 1363.74 1372.75 1423.91 1427.55 1458.36 1470.11 1473.20 1511.12 1515.78 1529.51 1590.63 1621.65 1670.05 1717.29 1725.14 1751.29 1760.99 1780.50 1795.47 1804.36 1822.22 1826.68 1859.08 1908.40 1920.09 1937.33 1938.38 1954.71 1976.52 1984.17 1998.23 2007.16 2019.41 2071.09 2123.59 2140.78 2158.98 2192.79 2211.33 2241.73 2299.13 2303.15 2319.46 2381.01 2421.41 2457.46 2626.98 3467.82 4476.63 4589.60 4619.10 4632.80 4637.14 4651.58 4663.04 4683.46 4714.07 4739.73 4740.16 4756.77 5116.91 Zero-point correction= 0.310095 (Hartree/Particle) Thermal correction to Energy= 0.334376 Thermal correction to Enthalpy= 0.335321 Thermal correction to Gibbs Free Energy= 0.252346 Sum of electronic and zero-point Energies= -1753.822917 Sum of electronic and thermal Energies= -1753.798635 Sum of electronic and thermal Enthalpies= -1753.797691 Sum of electronic and thermal Free Energies= -1753.880666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.824 93.111 174.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.771 Vibrational 208.047 87.149 93.861 Vibration 1 0.593 1.987 7.618 Vibration 2 0.593 1.986 6.985 Vibration 3 0.594 1.984 5.808 Vibration 4 0.594 1.982 5.384 Vibration 5 0.595 1.977 4.783 Vibration 6 0.596 1.975 4.574 Vibration 7 0.596 1.974 4.538 Vibration 8 0.602 1.955 3.618 Vibration 9 0.603 1.951 3.498 Vibration 10 0.605 1.945 3.346 Vibration 11 0.612 1.923 2.937 Vibration 12 0.617 1.905 2.698 Vibration 13 0.622 1.891 2.544 Vibration 14 0.628 1.870 2.354 Vibration 15 0.634 1.851 2.208 Vibration 16 0.643 1.824 2.034 Vibration 17 0.653 1.791 1.858 Vibration 18 0.669 1.742 1.648 Vibration 19 0.671 1.736 1.625 Vibration 20 0.687 1.691 1.468 Vibration 21 0.697 1.662 1.383 Vibration 22 0.702 1.646 1.337 Vibration 23 0.707 1.630 1.298 Vibration 24 0.733 1.558 1.128 Vibration 25 0.757 1.495 1.006 Vibration 26 0.778 1.439 0.912 Vibration 27 0.780 1.433 0.902 Vibration 28 0.793 1.400 0.851 Vibration 29 0.819 1.336 0.763 Vibration 30 0.824 1.323 0.746 Vibration 31 0.837 1.293 0.708 Vibration 32 0.879 1.196 0.600 Vibration 33 0.895 1.161 0.565 Vibration 34 0.901 1.148 0.552 Vibration 35 0.926 1.096 0.505 Vibration 36 0.930 1.089 0.498 Vibration 37 0.934 1.080 0.490 Vibration 38 0.943 1.062 0.474 Vibration 39 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.849459-116 -116.070858 -267.263027 Total V=0 0.365346D+27 26.562705 61.162888 Vib (Bot) 0.103122-131 -131.986649 -303.910491 Vib (Bot) 1 0.170040D+02 1.230552 2.833451 Vib (Bot) 2 0.123591D+02 1.091986 2.514391 Vib (Bot) 3 0.682745D+01 0.834258 1.920951 Vib (Bot) 4 0.551157D+01 0.741276 1.706850 Vib (Bot) 5 0.406318D+01 0.608866 1.401966 Vib (Bot) 6 0.365321D+01 0.562675 1.295607 Vib (Bot) 7 0.358615D+01 0.554628 1.277078 Vib (Bot) 8 0.223548D+01 0.349371 0.804456 Vib (Bot) 9 0.209920D+01 0.322054 0.741556 Vib (Bot) 10 0.193886D+01 0.287547 0.662102 Vib (Bot) 11 0.156040D+01 0.193236 0.444943 Vib (Bot) 12 0.137122D+01 0.137106 0.315697 Vib (Bot) 13 0.125968D+01 0.100262 0.230861 Vib (Bot) 14 0.113211D+01 0.053888 0.124082 Vib (Bot) 15 0.104120D+01 0.017532 0.040370 Vib (Bot) 16 0.940569D+00 -0.026609 -0.061270 Vib (Bot) 17 0.845576D+00 -0.072847 -0.167737 Vib (Bot) 18 0.740392D+00 -0.130538 -0.300575 Vib (Bot) 19 0.729441D+00 -0.137010 -0.315477 Vib (Bot) 20 0.656888D+00 -0.182509 -0.420242 Vib (Bot) 21 0.619013D+00 -0.208300 -0.479629 Vib (Bot) 22 0.599209D+00 -0.222422 -0.512146 Vib (Bot) 23 0.582092D+00 -0.235009 -0.541127 Vib (Bot) 24 0.511689D+00 -0.290994 -0.670038 Vib (Bot) 25 0.462551D+00 -0.334841 -0.770999 Vib (Bot) 26 0.425684D+00 -0.370912 -0.854057 Vib (Bot) 27 0.421993D+00 -0.374694 -0.862766 Vib (Bot) 28 0.402245D+00 -0.395510 -0.910695 Vib (Bot) 29 0.368594D+00 -0.433452 -0.998059 Vib (Bot) 30 0.361929D+00 -0.441376 -1.016307 Vib (Bot) 31 0.347608D+00 -0.458910 -1.056680 Vib (Bot) 32 0.306724D+00 -0.513252 -1.181806 Vib (Bot) 33 0.293213D+00 -0.532817 -1.226858 Vib (Bot) 34 0.288449D+00 -0.539930 -1.243235 Vib (Bot) 35 0.270123D+00 -0.568438 -1.308877 Vib (Bot) 36 0.267526D+00 -0.572635 -1.318540 Vib (Bot) 37 0.264500D+00 -0.577574 -1.329913 Vib (Bot) 38 0.258425D+00 -0.587665 -1.353150 Vib (Bot) 39 0.236063D+00 -0.626972 -1.443657 Vib (V=0) 0.443520D+11 10.646913 24.515423 Vib (V=0) 1 0.175114D+02 1.243321 2.862851 Vib (V=0) 2 0.128692D+02 1.109551 2.554837 Vib (V=0) 3 0.734573D+01 0.866035 1.994119 Vib (V=0) 4 0.603421D+01 0.780620 1.797444 Vib (V=0) 5 0.459383D+01 0.662175 1.524714 Vib (V=0) 6 0.418727D+01 0.621931 1.432049 Vib (V=0) 7 0.412083D+01 0.614985 1.416056 Vib (V=0) 8 0.279071D+01 0.445715 1.026297 Vib (V=0) 9 0.265793D+01 0.424543 0.977546 Vib (V=0) 10 0.250230D+01 0.398339 0.917209 Vib (V=0) 11 0.213855D+01 0.330120 0.760129 Vib (V=0) 12 0.195953D+01 0.292152 0.672705 Vib (V=0) 13 0.185529D+01 0.268411 0.618039 Vib (V=0) 14 0.173761D+01 0.239951 0.552508 Vib (V=0) 15 0.165503D+01 0.218805 0.503818 Vib (V=0) 16 0.156521D+01 0.194572 0.448020 Vib (V=0) 17 0.148234D+01 0.170949 0.393624 Vib (V=0) 18 0.139341D+01 0.144079 0.331754 Vib (V=0) 19 0.138436D+01 0.141248 0.325234 Vib (V=0) 20 0.132553D+01 0.122390 0.281813 Vib (V=0) 21 0.129572D+01 0.112513 0.259070 Vib (V=0) 22 0.128042D+01 0.107351 0.247186 Vib (V=0) 23 0.126735D+01 0.102898 0.236930 Vib (V=0) 24 0.121542D+01 0.084726 0.195090 Vib (V=0) 25 0.118114D+01 0.072302 0.166481 Vib (V=0) 26 0.115666D+01 0.063207 0.145540 Vib (V=0) 27 0.115428D+01 0.062310 0.143474 Vib (V=0) 28 0.114172D+01 0.057558 0.132533 Vib (V=0) 29 0.112118D+01 0.049674 0.114380 Vib (V=0) 30 0.111725D+01 0.048149 0.110867 Vib (V=0) 31 0.110896D+01 0.044916 0.103422 Vib (V=0) 32 0.108658D+01 0.036063 0.083038 Vib (V=0) 33 0.107963D+01 0.033276 0.076621 Vib (V=0) 34 0.107724D+01 0.032311 0.074400 Vib (V=0) 35 0.106830D+01 0.028694 0.066070 Vib (V=0) 36 0.106707D+01 0.028193 0.064918 Vib (V=0) 37 0.106565D+01 0.027615 0.063585 Vib (V=0) 38 0.106284D+01 0.026466 0.060940 Vib (V=0) 39 0.105292D+01 0.022397 0.051572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.242543D+08 7.384789 17.004106 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000000040 0.000000266 2 9 -0.000000108 -0.000000407 0.000000142 3 9 -0.000000315 0.000000001 -0.000000166 4 8 0.000000053 -0.000000044 0.000000038 5 1 0.000000060 -0.000000047 0.000000040 6 7 -0.000000243 -0.000000046 -0.000000245 7 7 0.000000022 0.000000065 0.000000026 8 7 -0.000000201 -0.000000052 -0.000000160 9 7 0.000000078 0.000000290 0.000000256 10 7 0.000000175 0.000000260 0.000000157 11 6 -0.000000169 -0.000000085 0.000000028 12 6 -0.000000249 0.000000026 0.000000001 13 6 -0.000000093 0.000000103 -0.000000156 14 6 0.000000023 0.000000084 -0.000000090 15 6 -0.000000048 -0.000000035 -0.000000076 16 6 -0.000000143 -0.000000207 0.000000046 17 6 -0.000000260 -0.000000258 0.000000030 18 6 -0.000000342 -0.000000342 -0.000000042 19 6 -0.000000276 -0.000000169 -0.000000090 20 6 -0.000000270 -0.000000123 -0.000000086 21 6 0.000000016 0.000000101 -0.000000112 22 6 0.000000096 -0.000000178 -0.000000194 23 6 0.000000320 0.000000076 0.000000139 24 6 0.000000024 -0.000000245 0.000000081 25 6 0.000000128 -0.000000031 0.000000125 26 6 0.000000261 0.000000150 0.000000221 27 6 0.000000344 0.000000229 0.000000052 28 6 0.000000131 0.000000070 0.000000157 29 6 0.000000030 0.000000095 0.000000181 30 6 0.000000120 0.000000106 -0.000000012 31 6 0.000000362 0.000000033 -0.000000328 32 1 -0.000000112 -0.000000146 -0.000000017 33 1 -0.000000298 0.000000112 -0.000000241 34 1 -0.000000007 -0.000000253 0.000000120 35 1 -0.000000325 -0.000000338 -0.000000021 36 1 -0.000000042 0.000000163 -0.000000057 37 1 0.000000411 0.000000068 0.000000154 38 1 0.000000378 0.000000125 0.000000184 39 1 0.000000415 0.000000159 0.000000111 40 1 0.000000055 0.000000197 -0.000000097 41 1 0.000000055 0.000000172 -0.000000107 42 1 -0.000000145 0.000000158 -0.000000160 43 1 -0.000000001 0.000000202 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000415 RMS 0.000000177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000289 RMS 0.000000052 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 --- 0.00076 0.00262 0.00288 0.00327 0.00681 Eigenvalues --- 0.00811 0.01175 0.01524 0.01555 0.01676 Eigenvalues --- 0.01804 0.01822 0.01944 0.02044 0.02098 Eigenvalues --- 0.02181 0.02321 0.02373 0.02427 0.02437 Eigenvalues --- 0.02487 0.02586 0.02624 0.02758 0.02777 Eigenvalues --- 0.02838 0.02980 0.03360 0.03445 0.03692 Eigenvalues --- 0.03859 0.03896 0.04018 0.04064 0.04538 Eigenvalues --- 0.05288 0.05885 0.06374 0.06425 0.07051 Eigenvalues --- 0.07485 0.07634 0.08359 0.08764 0.09900 Eigenvalues --- 0.10477 0.10874 0.11246 0.11304 0.11687 Eigenvalues --- 0.11967 0.12044 0.12159 0.12238 0.13009 Eigenvalues --- 0.13136 0.15231 0.16178 0.16511 0.17352 Eigenvalues --- 0.17559 0.18277 0.18413 0.19051 0.19471 Eigenvalues --- 0.19836 0.19936 0.20193 0.21192 0.21504 Eigenvalues --- 0.21874 0.22294 0.23646 0.24929 0.25583 Eigenvalues --- 0.26796 0.27079 0.27558 0.28187 0.29369 Eigenvalues --- 0.30752 0.30847 0.31586 0.31984 0.33610 Eigenvalues --- 0.34654 0.35367 0.36005 0.36071 0.36375 Eigenvalues --- 0.36798 0.36816 0.37056 0.37252 0.37475 Eigenvalues --- 0.37714 0.37948 0.38181 0.38308 0.38477 Eigenvalues --- 0.38678 0.38965 0.41854 0.44089 0.44242 Eigenvalues --- 0.44374 0.45033 0.46473 0.46988 0.48518 Eigenvalues --- 0.48960 0.49120 0.49712 0.50887 0.53613 Eigenvalues --- 0.53645 0.54292 0.56255 0.57841 0.60227 Eigenvalues --- 0.63394 0.64465 1.30966 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00000 -0.00000 -0.00000 3.29709 R2 3.24463 -0.00000 0.00000 -0.00000 -0.00000 3.24463 R3 2.53332 -0.00000 0.00000 -0.00000 -0.00000 2.53332 R4 2.56305 -0.00000 0.00000 0.00000 0.00000 2.56305 R5 1.85333 0.00000 0.00000 -0.00000 -0.00000 1.85333 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R8 2.49012 0.00000 0.00000 0.00000 0.00000 2.49012 R9 2.56155 -0.00000 0.00000 -0.00000 -0.00000 2.56155 R10 2.49415 -0.00000 0.00000 -0.00000 -0.00000 2.49415 R11 2.53728 -0.00000 0.00000 -0.00000 -0.00000 2.53728 R12 2.74298 -0.00000 0.00000 -0.00000 -0.00000 2.74298 R13 2.45253 0.00000 0.00000 0.00000 0.00000 2.45253 R14 2.60187 0.00000 0.00000 0.00000 0.00000 2.60187 R15 2.18600 0.00000 0.00000 0.00000 0.00000 2.18600 R16 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R17 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R18 2.86272 -0.00000 0.00000 -0.00000 -0.00000 2.86272 R19 2.05208 0.00000 0.00000 -0.00000 -0.00000 2.05208 R20 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R21 2.93415 -0.00000 0.00000 -0.00000 -0.00000 2.93415 R22 2.78145 0.00000 0.00000 0.00000 0.00000 2.78145 R23 2.80573 0.00000 0.00000 0.00000 0.00000 2.80573 R24 2.78704 -0.00000 0.00000 -0.00000 -0.00000 2.78704 R25 2.97340 0.00000 0.00000 0.00000 0.00000 2.97340 R26 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R27 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R28 2.74654 -0.00000 0.00000 -0.00000 -0.00000 2.74654 R29 2.53340 0.00000 0.00000 -0.00000 -0.00000 2.53340 R30 2.05595 -0.00000 0.00000 -0.00000 -0.00000 2.05595 R31 2.50469 -0.00000 0.00000 -0.00000 -0.00000 2.50469 R32 2.78871 0.00000 0.00000 0.00000 0.00000 2.78871 R33 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R34 2.57970 -0.00000 0.00000 -0.00000 -0.00000 2.57969 R35 2.04001 -0.00000 0.00000 -0.00000 -0.00000 2.04001 R36 2.78447 0.00000 0.00000 0.00000 0.00000 2.78447 R37 2.64265 -0.00000 0.00000 0.00000 0.00000 2.64265 R38 2.64179 0.00000 0.00000 0.00000 0.00000 2.64179 R39 2.61426 -0.00000 0.00000 -0.00000 -0.00000 2.61426 R40 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R41 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R42 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R43 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R44 2.71066 -0.00000 0.00000 -0.00000 -0.00000 2.71065 R45 2.61587 0.00000 0.00000 0.00000 0.00000 2.61587 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04623 0.00000 0.00000 -0.00000 -0.00000 2.04623 A1 1.54946 0.00000 0.00000 0.00000 0.00000 1.54946 A2 1.87058 -0.00000 0.00000 0.00000 0.00000 1.87058 A3 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A4 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A5 1.90631 0.00000 0.00000 0.00000 0.00000 1.90631 A6 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A7 2.28537 0.00000 0.00000 0.00000 0.00000 2.28537 A8 1.95508 -0.00000 0.00000 0.00000 0.00000 1.95508 A9 2.00147 -0.00000 0.00000 0.00000 0.00000 2.00147 A10 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A11 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A12 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A13 2.21275 -0.00000 0.00000 -0.00000 -0.00000 2.21275 A14 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A15 1.92461 -0.00000 0.00000 -0.00000 -0.00000 1.92461 A16 1.88883 0.00000 0.00000 0.00000 0.00000 1.88883 A17 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A18 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A19 1.87657 0.00000 0.00000 0.00000 0.00000 1.87657 A20 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A21 1.96718 0.00000 0.00000 0.00000 0.00000 1.96718 A22 2.01718 -0.00000 0.00000 -0.00000 -0.00000 2.01717 A23 2.00378 -0.00000 0.00000 -0.00000 -0.00000 2.00378 A24 2.12049 0.00000 0.00000 -0.00000 -0.00000 2.12049 A25 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A26 2.03626 -0.00000 0.00000 -0.00000 -0.00000 2.03626 A27 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A28 1.94203 0.00000 0.00000 -0.00000 -0.00000 1.94203 A29 2.08199 -0.00000 0.00000 0.00000 0.00000 2.08200 A30 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A31 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A32 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A33 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A34 2.11250 -0.00000 0.00000 -0.00000 -0.00000 2.11250 A35 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A36 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A37 2.01248 0.00000 0.00000 -0.00000 -0.00000 2.01248 A38 2.06772 -0.00000 0.00000 0.00000 0.00000 2.06772 A39 2.18097 -0.00000 0.00000 0.00000 0.00000 2.18097 A40 2.16616 0.00000 0.00000 0.00000 0.00000 2.16616 A41 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 A42 2.13157 -0.00000 0.00000 -0.00000 -0.00000 2.13157 A43 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A44 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 A45 2.03487 -0.00000 0.00000 0.00000 0.00000 2.03487 A46 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A47 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A48 1.93734 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A49 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A50 2.19571 0.00000 0.00000 0.00000 0.00000 2.19571 A51 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A52 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A53 2.10541 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A54 2.24143 -0.00000 0.00000 0.00000 0.00000 2.24143 A55 1.99179 0.00000 0.00000 -0.00000 -0.00000 1.99178 A56 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A57 2.21492 0.00000 0.00000 0.00000 0.00000 2.21492 A58 2.12285 0.00000 0.00000 0.00000 0.00000 2.12286 A59 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A60 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A61 2.10943 0.00000 0.00000 0.00000 0.00000 2.10943 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.07488 0.00000 0.00000 -0.00000 -0.00000 2.07488 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10169 A66 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A67 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A68 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A69 2.09807 -0.00000 0.00000 0.00000 0.00000 2.09807 A70 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A71 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A72 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A73 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A74 2.07232 0.00000 0.00000 -0.00000 -0.00000 2.07232 A75 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10340 A76 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.01173 0.00000 0.00000 0.00000 0.00000 0.01173 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 -0.01232 -0.00000 0.00000 0.00000 0.00000 -0.01232 D4 3.12766 -0.00000 0.00000 0.00001 0.00001 3.12767 D5 -0.81165 0.00000 0.00000 0.00000 0.00000 -0.81164 D6 1.73499 0.00000 0.00000 0.00000 0.00000 1.73499 D7 2.95854 0.00000 0.00000 0.00000 0.00000 2.95854 D8 -0.00908 -0.00000 0.00000 -0.00000 -0.00000 -0.00908 D9 3.13308 0.00000 0.00000 0.00000 0.00000 3.13308 D10 0.01149 -0.00000 0.00000 0.00000 0.00000 0.01150 D11 -3.11252 0.00000 0.00000 0.00000 0.00000 -3.11252 D12 0.00446 -0.00000 0.00000 -0.00000 -0.00000 0.00446 D13 3.10746 -0.00000 0.00000 -0.00000 -0.00000 3.10746 D14 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D15 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D16 -0.01056 0.00000 0.00000 -0.00000 -0.00000 -0.01056 D17 3.11429 -0.00000 0.00000 -0.00000 -0.00000 3.11429 D18 -3.10781 0.00000 0.00000 0.00000 0.00000 -3.10781 D19 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D20 -0.90606 -0.00000 0.00000 -0.00001 -0.00001 -0.90607 D21 -3.05262 -0.00000 0.00000 -0.00000 -0.00000 -3.05262 D22 1.15001 -0.00000 0.00000 -0.00000 -0.00000 1.15001 D23 2.18728 -0.00000 0.00000 -0.00001 -0.00001 2.18728 D24 0.04073 -0.00000 0.00000 -0.00001 -0.00001 0.04072 D25 -2.03982 -0.00000 0.00000 -0.00001 -0.00001 -2.03983 D26 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D27 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14095 D28 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D29 -3.13710 0.00000 0.00000 -0.00000 -0.00000 -3.13710 D30 1.16043 -0.00000 0.00000 -0.00000 -0.00000 1.16042 D31 -1.34651 -0.00000 0.00000 -0.00000 -0.00000 -1.34651 D32 -2.65348 -0.00000 0.00000 -0.00000 -0.00000 -2.65348 D33 -3.01665 -0.00000 0.00000 -0.00000 -0.00000 -3.01665 D34 0.75961 -0.00000 0.00000 -0.00000 -0.00000 0.75960 D35 -0.54736 -0.00000 0.00000 -0.00000 -0.00000 -0.54736 D36 -0.91138 -0.00000 0.00000 -0.00000 -0.00000 -0.91138 D37 2.86488 0.00000 0.00000 -0.00000 -0.00000 2.86488 D38 1.55791 -0.00000 0.00000 -0.00000 -0.00000 1.55791 D39 -0.04865 0.00000 0.00000 -0.00000 -0.00000 -0.04865 D40 -2.57086 0.00000 0.00000 -0.00000 -0.00000 -2.57087 D41 2.44149 0.00000 0.00000 -0.00000 -0.00000 2.44148 D42 -0.08073 -0.00000 0.00000 -0.00000 -0.00000 -0.08073 D43 0.07924 -0.00000 0.00000 0.00000 0.00000 0.07924 D44 2.65751 -0.00000 0.00000 -0.00000 -0.00000 2.65751 D45 -2.37705 -0.00000 0.00000 0.00000 0.00000 -2.37704 D46 0.20122 -0.00000 0.00000 -0.00000 -0.00000 0.20122 D47 -2.88827 0.00000 0.00000 -0.00000 -0.00000 -2.88827 D48 0.26899 -0.00000 0.00000 -0.00000 -0.00000 0.26898 D49 -0.29486 0.00000 0.00000 -0.00000 -0.00000 -0.29486 D50 2.86239 0.00000 0.00000 -0.00000 -0.00000 2.86239 D51 2.27145 0.00000 0.00000 -0.00000 -0.00000 2.27145 D52 -0.85448 -0.00000 0.00000 -0.00000 -0.00000 -0.85448 D53 0.09417 -0.00000 0.00000 0.00000 0.00000 0.09417 D54 3.07402 -0.00000 0.00000 0.00000 0.00000 3.07402 D55 -2.45702 -0.00000 0.00000 0.00000 0.00000 -2.45702 D56 0.52283 -0.00000 0.00000 0.00000 0.00000 0.52283 D57 1.26641 -0.00000 0.00000 -0.00000 -0.00000 1.26641 D58 -2.03692 0.00000 0.00000 0.00000 0.00000 -2.03692 D59 -0.19799 -0.00000 0.00000 -0.00000 -0.00000 -0.19799 D60 -2.55283 -0.00000 0.00000 -0.00000 -0.00000 -2.55283 D61 2.31602 -0.00000 0.00000 -0.00000 -0.00000 2.31602 D62 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D63 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D64 -0.19860 -0.00000 0.00000 -0.00000 -0.00000 -0.19860 D65 -0.01736 -0.00000 0.00000 0.00000 0.00000 -0.01736 D66 2.92714 -0.00000 0.00000 0.00000 0.00000 2.92714 D67 -2.82682 -0.00000 0.00000 0.00000 0.00000 -2.82682 D68 0.52740 -0.00000 0.00000 0.00000 0.00000 0.52740 D69 0.50755 -0.00000 0.00000 0.00000 0.00000 0.50755 D70 -2.42142 -0.00000 0.00000 0.00000 0.00000 -2.42142 D71 -0.28322 0.00000 0.00000 -0.00000 -0.00000 -0.28322 D72 2.63005 -0.00000 0.00000 -0.00000 -0.00000 2.63005 D73 2.73020 -0.00000 0.00000 -0.00000 -0.00000 2.73020 D74 -0.24281 -0.00000 0.00000 -0.00000 -0.00000 -0.24281 D75 -0.13411 -0.00000 0.00000 -0.00002 -0.00002 -0.13413 D76 2.99808 -0.00000 0.00000 -0.00002 -0.00002 2.99807 D77 1.18953 -0.00000 0.00000 -0.00002 -0.00002 1.18951 D78 -1.96146 -0.00000 0.00000 -0.00002 -0.00002 -1.96148 D79 -2.73877 -0.00000 0.00000 -0.00002 -0.00002 -2.73879 D80 0.39342 -0.00000 0.00000 -0.00002 -0.00002 0.39341 D81 0.01099 0.00000 0.00000 -0.00000 -0.00000 0.01099 D82 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D83 -3.12882 -0.00000 0.00000 -0.00002 -0.00002 -3.12884 D84 0.00547 -0.00000 0.00000 -0.00001 -0.00001 0.00547 D85 -3.03182 -0.00000 0.00000 -0.00013 -0.00013 -3.03194 D86 0.11050 -0.00000 0.00000 -0.00013 -0.00013 0.11038 D87 0.11739 -0.00000 0.00000 -0.00013 -0.00013 0.11725 D88 -3.02348 -0.00000 0.00000 -0.00013 -0.00013 -3.02362 D89 -3.13519 0.00000 0.00000 -0.00001 -0.00001 -3.13520 D90 0.01490 -0.00000 0.00000 -0.00002 -0.00002 0.01488 D91 0.00568 0.00000 0.00000 -0.00001 -0.00001 0.00567 D92 -3.12741 -0.00000 0.00000 -0.00002 -0.00002 -3.12743 D93 3.13624 0.00000 0.00000 0.00001 0.00001 3.13625 D94 -0.00502 -0.00000 0.00000 0.00001 0.00001 -0.00502 D95 -0.00465 0.00000 0.00000 0.00001 0.00001 -0.00464 D96 3.13727 -0.00000 0.00000 0.00001 0.00001 3.13728 D97 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D98 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D99 3.13033 -0.00000 0.00000 0.00001 0.00001 3.13034 D100 -0.00731 0.00000 0.00000 0.00001 0.00001 -0.00730 D101 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D102 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D103 3.13663 0.00000 0.00000 0.00001 0.00001 3.13663 D104 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D105 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D106 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D107 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D110 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D111 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.114500D-11 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7447 -DE/DX = 0.0 ! ! R2 R(1,23) 1.717 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3406 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3563 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9807 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3802 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3526 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3555 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3427 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4515 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2978 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3768 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1568 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0795 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5149 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0859 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5527 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4719 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4847 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4748 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5735 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3431 -DE/DX = 0.0 ! ! R27 R(16,34) 1.081 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4534 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3406 -DE/DX = 0.0 ! ! R30 R(18,35) 1.088 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3254 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4757 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4735 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3984 -DE/DX = 0.0 ! ! R38 R(25,30) 1.398 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3834 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0842 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3976 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3969 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4344 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0828 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7778 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1763 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9096 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7342 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2236 -DE/DX = 0.0 ! ! A6 A(7,8,13) 119.7882 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.9418 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0179 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6756 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.5705 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7539 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7812 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7583 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2717 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.222 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9873 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.1351 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5194 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6659 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.711 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.5756 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.808 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.4954 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0172 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.6689 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2231 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.2702 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2895 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.2952 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4813 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.1635 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.349 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.0376 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8681 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1421 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.3068 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4719 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.9604 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.1118 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0776 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.1302 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.1088 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.3007 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.5897 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9326 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.0076 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.0014 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1326 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8048 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0606 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.9448 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.6307 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.4244 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1208 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.9723 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.9056 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.6306 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5675 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8019 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8612 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2553 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8817 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.8707 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.4183 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.7106 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.745 -DE/DX = 0.0 ! ! A68 A(27,28,31) 120.0442 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.2106 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.9714 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.6716 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3569 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7489 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.7349 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.5161 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9469 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0144 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6723 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) -179.8383 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.7058 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2024 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5038 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.4075 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.5118 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.5203 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5125 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.6586 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -178.3342 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.2556 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.0444 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.1694 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.8628 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.6052 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 178.4356 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.0646 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.9762 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -51.9139 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -174.9025 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 65.8907 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 125.3218 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 2.3332 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -116.8737 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4419 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.9634 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1244 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7428 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 66.4874 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.1492 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.033 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.8412 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.5221 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.3617 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.218 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 164.1453 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 89.2615 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7877 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -147.2998 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.8867 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.6254 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.5402 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.2639 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.1946 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5291 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.4858 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.4117 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.8945 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.003 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.1445 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.958 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.3957 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.1284 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -140.777 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.9558 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.5601 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.7071 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.3437 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.2664 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.698 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2246 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.9133 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.3789 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -0.9949 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.7129 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.9647 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.2176 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.0807 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.737 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.2273 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.6907 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.4287 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.9123 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -7.685 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.7766 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 68.1539 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.3846 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -156.9211 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 22.5405 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6298 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.7877 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.2694 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.3131 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -173.7174 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 6.324 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 6.7181 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -173.2404 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.6337 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.8528 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.3251 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.1884 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6938 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.2874 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.2659 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7529 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.1645 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9384 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.3555 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.4184 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0596 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9245 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.7159 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.149 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1178 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9396 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9825 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0749 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0472 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) -179.9718 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8949 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.086 -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 0.203519D+01 0.517294D+01 0.172551D+02 x 0.103527D+01 0.263140D+01 0.877742D+01 y -0.133159D+01 -0.338456D+01 -0.112897D+02 z -0.113889D+01 -0.289477D+01 -0.965593D+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 0.269853D+03 0.399882D+02 0.444928D+02 aniso 0.179952D+03 0.266662D+02 0.296701D+02 xx 0.198888D+03 0.294722D+02 0.327922D+02 yx -0.179787D+01 -0.266417D+00 -0.296429D+00 yy 0.252137D+03 0.373629D+02 0.415718D+02 zx -0.613378D+02 -0.908933D+01 -0.101132D+02 zy 0.205311D+02 0.304239D+01 0.338512D+01 zz 0.358535D+03 0.531294D+02 0.591145D+02 ---------------------------------------------------------------------- Dipole orientation: 16 11.74021484 1.05877009 -12.65294723 9 5.09751115 -5.72702456 -14.84535854 9 13.75228815 -10.02657586 -12.38217888 8 11.97275550 -2.99645585 -9.13645847 1 11.37144016 -3.87857569 -7.62148984 7 12.20392416 -11.08565768 -5.14311237 7 11.99161558 -6.87776242 -5.71403344 7 13.75036941 -7.90138740 -7.26984002 7 14.38315859 -0.67454449 -16.32831045 7 17.92918955 6.40897637 -28.33099570 6 11.12032464 -8.86593227 -4.48570051 6 13.83020317 -10.41088041 -6.90396660 6 15.11220907 -6.29724390 -9.02939859 6 13.27556106 -4.73816721 -10.57574033 6 11.77872372 -5.90583238 -12.81298486 6 9.09891184 -5.11947390 -13.08204821 6 7.52174619 -6.41642605 -14.58939186 6 8.55513804 -8.29326547 -16.30783708 6 10.69678907 -9.40517095 -15.53638836 6 12.16086477 -8.51732031 -13.70835655 6 13.92933297 -3.87858274 -13.13897015 6 13.46208028 -1.32170527 -14.14939010 6 12.32057186 2.98363862 -15.19964731 6 13.75952485 1.77025522 -16.96371693 6 14.65009633 2.80175035 -19.39191935 6 14.28994648 5.33946654 -20.03524245 6 15.12591315 6.27292941 -22.32962020 6 16.35356940 4.67073817 -24.03295278 6 16.73113839 2.13456290 -23.40593849 6 15.88600947 1.21705965 -21.10665716 6 17.22596802 5.63190651 -26.41260126 1 9.65714542 -8.69899272 -3.07171485 1 15.06043674 -11.64279444 -7.96716581 1 8.43852251 -3.47224605 -12.07053749 1 7.78989109 -8.40471709 -18.21280454 1 15.60052114 -4.70984146 -13.98729910 1 11.57589514 4.88195859 -15.25879039 1 13.35916018 6.61362900 -18.72843900 1 14.84124666 8.24285357 -22.81358793 1 17.68528069 0.89426869 -24.72802587 1 16.17058681 -0.74574802 -20.60319168 1 16.29293383 -7.49358278 -10.20655243 1 16.29777752 -4.98435341 -7.96262623 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.203519D+01 0.517294D+01 0.172551D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.203519D+01 0.517294D+01 0.172551D+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 0.269853D+03 0.399882D+02 0.444928D+02 aniso 0.179952D+03 0.266662D+02 0.296701D+02 xx 0.194392D+03 0.288058D+02 0.320508D+02 yx 0.145343D+02 0.215376D+01 0.239638D+01 yy 0.292340D+03 0.433203D+02 0.482003D+02 zx -0.486216D+02 -0.720498D+01 -0.801662D+01 zy -0.609565D+02 -0.903282D+01 -0.100504D+02 zz 0.322829D+03 0.478383D+02 0.532273D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C21H13F2 N5O1S1\JACOL\27-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check T est GenChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,1.6563235 303,5.3001647216,7.2737593339\F,-1.0994775743,7.9143407818,3.785417964 8\F,3.8691481148,9.6895925831,3.8971020315\O,3.1635000804,5.6658138899 ,4.8909798676\H,3.4055163929,5.4120473534,3.9750730158\N,5.2539851143, 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 3 hours 31 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 52 minutes 58.7 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 01:44:56 2023.