Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127039.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= 127041. 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 22-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=n,n-diMethylf ormamide) ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=148,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=148,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.72362 -1.74641 2.55193 F -3.56706 -1.04957 1.7842 F -7.07256 -1.18582 -1.33007 O -0.92477 0.26302 -1.34239 N -2.09903 2.0755 0.68105 N 1.55111 -1.02916 0.22718 N -1.79603 2.7976 -0.43063 N -3.41868 3.82797 0.75257 N 8.67518 0.98377 -1.59341 C -1.57924 -0.21482 -0.18341 C -0.89198 -1.57452 0.21131 C -1.40779 0.82306 0.96005 C -3.07319 -0.47094 -0.47616 C -0.79622 -2.52668 -0.99387 C 0.47143 -1.39727 0.83853 C -3.98814 -0.87706 0.49497 C -3.58328 -0.31983 -1.77016 C 2.65102 -0.98506 1.06211 C -5.32788 -1.12303 0.24508 C -4.9213 -0.55466 -2.07541 C -3.07095 2.71067 1.36779 C 2.38887 -1.3394 2.36204 C -5.77054 -0.9528 -1.05678 C 3.95311 -0.57273 0.50754 C -2.61623 3.83421 -0.34123 C 5.13487 -0.64317 1.26236 C 4.02712 -0.09332 -0.80956 C 6.34921 -0.24369 0.72701 C 5.23855 0.30804 -1.35389 C 6.41191 0.23759 -0.58978 C 7.66298 0.65017 -1.14553 H -1.53248 -2.03316 0.96813 H -0.3443 1.03775 1.07095 H -1.7945 0.4418 1.9029 H -0.1452 -2.10452 -1.75772 H -1.78243 -2.7038 -1.42697 H -0.38474 -3.4868 -0.67508 H -1.05516 1.22693 -1.39548 H -2.8989 -0.01781 -2.55133 H -5.99624 -1.43385 1.03673 H -5.30194 -0.4339 -3.08132 H -3.48127 2.33216 2.29147 H 3.06221 -1.3814 3.2029 H -2.62851 4.61496 -1.08602 H 5.11336 -1.02155 2.27717 H 3.11994 -0.04087 -1.39685 H 7.25417 -0.30468 1.31875 H 5.28346 0.67791 -2.37088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7667 estimate D2E/DX2 ! ! R2 R(1,22) 1.7247 estimate D2E/DX2 ! ! R3 R(2,16) 1.3672 estimate D2E/DX2 ! ! R4 R(3,23) 1.3506 estimate D2E/DX2 ! ! R5 R(4,10) 1.4142 estimate D2E/DX2 ! ! R6 R(4,38) 0.9741 estimate D2E/DX2 ! ! R7 R(5,7) 1.3598 estimate D2E/DX2 ! ! R8 R(5,12) 1.4575 estimate D2E/DX2 ! ! R9 R(5,21) 1.349 estimate D2E/DX2 ! ! R10 R(6,15) 1.2942 estimate D2E/DX2 ! ! R11 R(6,18) 1.3816 estimate D2E/DX2 ! ! R12 R(7,25) 1.3249 estimate D2E/DX2 ! ! R13 R(8,21) 1.322 estimate D2E/DX2 ! ! R14 R(8,25) 1.3566 estimate D2E/DX2 ! ! R15 R(9,31) 1.156 estimate D2E/DX2 ! ! R16 R(10,11) 1.5738 estimate D2E/DX2 ! ! R17 R(10,12) 1.5537 estimate D2E/DX2 ! ! R18 R(10,13) 1.5438 estimate D2E/DX2 ! ! R19 R(11,14) 1.5389 estimate D2E/DX2 ! ! R20 R(11,15) 1.5112 estimate D2E/DX2 ! ! R21 R(11,32) 1.0924 estimate D2E/DX2 ! ! R22 R(12,33) 1.0906 estimate D2E/DX2 ! ! R23 R(12,34) 1.0881 estimate D2E/DX2 ! ! R24 R(13,16) 1.3947 estimate D2E/DX2 ! ! R25 R(13,17) 1.3991 estimate D2E/DX2 ! ! R26 R(14,35) 1.0888 estimate D2E/DX2 ! ! R27 R(14,36) 1.0916 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3923 estimate D2E/DX2 ! ! R31 R(17,39) 1.0816 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4741 estimate D2E/DX2 ! ! R34 R(19,23) 1.3856 estimate D2E/DX2 ! ! R35 R(19,40) 1.0817 estimate D2E/DX2 ! ! R36 R(20,23) 1.3847 estimate D2E/DX2 ! ! R37 R(20,41) 1.0823 estimate D2E/DX2 ! ! R38 R(21,42) 1.0793 estimate D2E/DX2 ! ! R39 R(22,43) 1.0781 estimate D2E/DX2 ! ! R40 R(24,26) 1.404 estimate D2E/DX2 ! ! R41 R(24,27) 1.4036 estimate D2E/DX2 ! ! R42 R(25,44) 1.0791 estimate D2E/DX2 ! ! R43 R(26,28) 1.3859 estimate D2E/DX2 ! ! R44 R(26,45) 1.0833 estimate D2E/DX2 ! ! R45 R(27,29) 1.3874 estimate D2E/DX2 ! ! R46 R(27,46) 1.082 estimate D2E/DX2 ! ! R47 R(28,30) 1.4034 estimate D2E/DX2 ! ! R48 R(28,47) 1.083 estimate D2E/DX2 ! ! R49 R(29,30) 1.402 estimate D2E/DX2 ! ! R50 R(29,48) 1.0831 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.107 estimate D2E/DX2 ! ! A2 A(10,4,38) 108.4857 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.4735 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.0685 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4571 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.8155 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.8489 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.9157 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1801 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0478 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.3956 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.142 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.076 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.9268 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.426 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.3745 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2863 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.9671 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.619 estimate D2E/DX2 ! ! A20 A(15,11,32) 106.8987 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.3837 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.2271 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.3629 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2972 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3727 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.1136 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.4441 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6838 estimate D2E/DX2 ! ! A29 A(16,13,17) 115.8663 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.2869 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7872 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.8025 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9516 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6843 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.2737 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.2811 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.54 estimate D2E/DX2 ! ! A38 A(6,15,11) 126.1542 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.4258 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.4683 estimate D2E/DX2 ! ! A41 A(13,16,19) 124.1058 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8694 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.7903 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.3319 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.9986 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6689 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1803 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1131 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7065 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4636 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5285 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.0079 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5204 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.9893 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.4897 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.4618 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.5294 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.0086 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.4833 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4711 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0456 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8156 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.679 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.5053 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.6454 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7745 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.5795 estimate D2E/DX2 ! ! A69 A(24,26,28) 121.0217 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2945 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6817 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.864 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7968 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.3392 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0286 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.3232 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6477 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1586 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2238 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6177 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4211 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1836 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3953 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9222 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9756 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.5004 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8023 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3902 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4245 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -156.8844 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -37.6718 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 84.4356 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 179.6369 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0412 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.5785 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.965 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.6211 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.0216 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -119.4349 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.7788 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.175 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.9049 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -179.8103 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 0.4597 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4643 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6529 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1563 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5807 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2464 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9734 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.303 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.9787 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3492 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9294 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.1858 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 74.5112 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -168.3477 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.6916 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -43.9946 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 73.1465 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.3446 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -165.9584 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -48.8173 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.2486 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.2541 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.2377 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.3981 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.0992 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8844 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.5375 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -175.0402 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9762 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4106 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5069 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.072 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.0105 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4163 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5012 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.458 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2511 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.7992 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -62.1277 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.1633 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 57.6151 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7916 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.4993 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0489 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.3331 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -71.5988 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.1853 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.8827 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4493 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 171.6188 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.7708 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.352 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.8939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.229 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.3429 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1046 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1937 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2538 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9958 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.0581 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1237 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8224 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0606 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9859 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.3766 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5487 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2278 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.5668 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.941 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1465 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.073 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.9964 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.2257 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7049 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9882 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0269 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.066 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9727 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9829 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.0562 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0907 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8703 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.617 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9202 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3144 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1484 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6564 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3153 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2765 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.7518 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8802 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3234 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.409 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.073 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8969 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9556 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0744 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0619 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9787 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6722 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2445 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.099 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9844 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9308 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0143 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.723624 -1.746414 2.551930 2 9 0 -3.567057 -1.049574 1.784199 3 9 0 -7.072559 -1.185823 -1.330073 4 8 0 -0.924771 0.263022 -1.342394 5 7 0 -2.099026 2.075502 0.681051 6 7 0 1.551108 -1.029162 0.227183 7 7 0 -1.796029 2.797601 -0.430631 8 7 0 -3.418675 3.827967 0.752565 9 7 0 8.675183 0.983772 -1.593412 10 6 0 -1.579238 -0.214823 -0.183408 11 6 0 -0.891976 -1.574522 0.211312 12 6 0 -1.407785 0.823061 0.960047 13 6 0 -3.073186 -0.470942 -0.476162 14 6 0 -0.796222 -2.526676 -0.993870 15 6 0 0.471425 -1.397269 0.838533 16 6 0 -3.988141 -0.877057 0.494973 17 6 0 -3.583280 -0.319826 -1.770158 18 6 0 2.651020 -0.985063 1.062107 19 6 0 -5.327884 -1.123034 0.245080 20 6 0 -4.921302 -0.554661 -2.075407 21 6 0 -3.070945 2.710674 1.367790 22 6 0 2.388867 -1.339404 2.362040 23 6 0 -5.770541 -0.952797 -1.056776 24 6 0 3.953109 -0.572725 0.507537 25 6 0 -2.616226 3.834209 -0.341231 26 6 0 5.134872 -0.643173 1.262355 27 6 0 4.027119 -0.093324 -0.809558 28 6 0 6.349209 -0.243687 0.727014 29 6 0 5.238552 0.308037 -1.353887 30 6 0 6.411911 0.237588 -0.589777 31 6 0 7.662977 0.650171 -1.145534 32 1 0 -1.532480 -2.033160 0.968128 33 1 0 -0.344303 1.037752 1.070952 34 1 0 -1.794502 0.441796 1.902900 35 1 0 -0.145200 -2.104520 -1.757721 36 1 0 -1.782432 -2.703799 -1.426965 37 1 0 -0.384740 -3.486802 -0.675081 38 1 0 -1.055156 1.226926 -1.395481 39 1 0 -2.898898 -0.017808 -2.551330 40 1 0 -5.996240 -1.433847 1.036734 41 1 0 -5.301942 -0.433895 -3.081323 42 1 0 -3.481268 2.332159 2.291468 43 1 0 3.062213 -1.381404 3.202895 44 1 0 -2.628508 4.614961 -1.086024 45 1 0 5.113356 -1.021553 2.277166 46 1 0 3.119937 -0.040870 -1.396853 47 1 0 7.254170 -0.304676 1.318753 48 1 0 5.283461 0.677908 -2.370878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414175 0.000000 3 F 8.727238 4.691034 0.000000 4 O 4.681965 4.298857 6.316217 0.000000 5 N 5.106328 3.624659 6.278287 2.959441 0.000000 6 N 2.569753 5.349797 8.764543 3.203637 4.813358 7 N 5.991026 4.779411 6.672213 2.830988 1.359806 8 N 7.174265 4.987654 6.544184 4.828793 2.194931 9 N 9.373637 12.861384 15.898675 9.630244 11.065651 10 C 3.889861 2.918854 5.695108 1.414182 2.502610 11 C 2.849246 3.147317 6.381737 2.406584 3.873022 12 C 3.698540 2.974633 6.431946 2.418301 1.457485 13 C 5.021149 2.384943 4.151530 2.429969 2.961842 14 C 3.935916 4.192496 6.426766 2.814322 5.067810 15 C 1.766702 4.162273 7.852341 3.076097 4.323443 16 C 5.214171 1.367179 3.597188 3.749658 3.510126 17 C 6.266181 3.628533 3.621974 2.755062 3.734840 18 C 2.552270 6.260196 10.015529 4.486159 5.663497 19 C 6.506221 2.339828 2.351370 4.881458 4.565767 20 C 7.395790 4.120131 2.362582 4.144656 4.741420 21 C 5.972150 3.815624 6.202747 4.235819 1.348955 22 C 1.724746 5.990904 10.157454 5.222145 5.884598 23 C 7.471731 3.596644 1.350645 5.004126 5.066622 24 C 3.998332 7.642653 11.194555 5.283411 6.608445 25 C 7.118169 5.410441 6.785089 4.076362 2.098954 26 C 4.726442 8.727030 12.491458 6.657716 7.749735 27 C 4.994536 8.081677 11.165453 4.993207 6.667486 28 C 6.102107 10.004970 13.611138 7.579577 8.760903 29 C 6.313537 9.446134 12.401437 6.163498 7.816966 30 C 6.794350 10.337908 13.579583 7.375228 8.799374 31 C 8.220066 11.729712 14.850621 8.598724 10.033179 32 H 2.771400 2.402690 6.057407 3.313650 4.157462 33 H 3.329466 3.905355 7.481887 2.600267 2.075572 34 H 3.398597 2.319531 6.399933 3.364569 2.062679 35 H 4.410917 5.036588 7.001085 2.526951 5.218968 36 H 4.798803 4.029010 5.504460 3.089460 5.233133 37 H 3.830277 4.702689 7.102847 3.846832 5.976378 38 H 5.252320 4.647845 6.483423 0.974130 2.474213 39 H 6.492612 4.506416 4.502796 2.331860 3.933196 40 H 6.895657 2.570467 2.611849 5.853154 5.256455 41 H 8.352466 5.202133 2.601414 4.761218 5.541769 42 H 5.863763 3.420643 6.195896 4.901220 2.137734 43 H 2.454788 6.787491 11.104038 6.265767 6.704348 44 H 8.058448 6.419191 7.311514 4.680579 3.138751 45 H 4.457652 8.694445 12.709669 7.156139 8.009856 46 H 4.923828 7.473451 10.256820 4.056474 6.002857 47 H 6.800542 10.856817 14.596159 8.619690 9.672341 48 H 7.134668 9.928773 12.539059 6.306509 8.109788 6 7 8 9 10 6 N 0.000000 7 N 5.126418 0.000000 8 N 6.968965 2.257119 0.000000 9 N 7.623576 10.690571 12.643356 0.000000 10 C 3.260491 3.030316 4.539133 10.420072 0.000000 11 C 2.503264 4.510528 5.988660 10.066401 1.573822 12 C 3.566913 2.446125 3.621628 10.402510 1.553734 13 C 4.710669 3.509498 4.484390 11.890694 1.543756 14 C 3.040309 5.446538 7.092868 10.118805 2.571892 15 C 1.294205 4.934477 6.514857 8.881743 2.578325 16 C 5.547804 4.377809 4.746356 12.968570 2.588739 17 C 5.554680 3.834964 4.857511 12.328849 2.558317 18 C 1.381611 6.026032 7.752565 6.871581 4.476568 19 C 6.879656 5.319959 5.330575 14.279516 3.880824 20 C 6.886157 4.869320 5.427959 13.691731 3.855456 21 C 6.053985 2.206192 1.322029 12.236112 3.631795 22 C 2.314240 6.513615 7.938493 7.782064 4.846632 23 C 7.433769 5.500390 5.626784 14.584828 4.344468 24 C 2.461004 6.729922 8.588907 5.397652 5.586802 25 C 6.429786 1.324867 1.356596 11.712765 4.182692 26 C 3.750191 7.921017 9.665099 4.830751 6.881351 27 C 2.842755 6.512303 8.559007 4.835190 5.642523 28 C 4.887594 8.771230 10.582560 3.507305 7.980600 29 C 4.229081 7.519020 9.579907 3.510616 6.937266 30 C 5.089154 8.599376 10.551451 2.585822 8.014254 31 C 6.485326 9.726013 11.683500 1.156047 9.332333 32 H 3.326489 5.036093 6.160926 10.948048 2.152805 33 H 2.928594 2.731177 4.163944 9.404939 2.160423 34 H 4.020554 3.315899 3.927768 11.051346 2.197764 35 H 2.823774 5.340149 7.225758 9.346855 2.847083 36 H 4.080821 5.590909 7.077543 11.089977 2.789753 37 H 3.256007 6.445558 8.046663 10.144534 3.517729 38 H 3.809932 1.986668 4.118949 9.735389 1.955102 39 H 5.342801 3.693266 5.096653 11.656763 2.717972 40 H 7.601421 6.140039 5.866113 15.100106 4.741801 41 H 7.633141 5.455287 6.033975 14.127409 4.722757 42 H 6.394104 3.235195 2.146994 12.833150 4.028628 43 H 3.355946 7.366757 8.668539 7.752680 5.862681 44 H 7.144916 2.103654 2.150380 11.883451 5.024191 45 H 4.110000 8.346119 9.931657 5.629326 7.176075 46 H 2.464840 5.758231 7.895654 5.652370 4.856434 47 H 5.851608 9.725768 11.459011 3.487131 8.960673 48 H 4.857414 7.640474 9.767596 3.493105 7.258005 11 12 13 14 15 11 C 0.000000 12 C 2.564189 0.000000 13 C 2.539328 2.551607 0.000000 14 C 1.538905 3.925881 3.111049 0.000000 15 C 1.511187 2.911368 3.892399 2.498037 0.000000 16 C 3.186402 3.124889 1.394695 3.889247 4.502930 17 C 3.569818 3.673280 1.399092 3.638750 4.940322 18 C 3.691089 4.444505 5.949548 4.299662 2.229469 19 C 4.458953 4.434596 2.455418 4.903179 5.836041 20 C 4.743909 4.843232 2.445430 4.698388 6.187289 21 C 4.944517 2.548615 3.677342 6.179129 5.450110 22 C 3.929993 4.588726 6.216401 4.776666 2.449695 23 C 5.078876 5.123952 2.800896 5.217749 6.538493 24 C 4.956430 5.558072 7.095551 5.350541 3.593265 25 C 5.703746 3.495807 4.331437 6.648249 6.188198 26 C 6.188295 6.711750 8.391920 6.619366 4.742997 27 C 5.237711 5.788734 7.118151 5.405533 4.130307 28 C 7.380503 7.833467 9.501621 7.696146 5.990954 29 C 6.601307 7.056439 8.394176 6.677103 5.517271 30 C 7.567843 7.993271 9.512202 7.730565 6.324729 31 C 8.943015 9.313543 10.815274 9.037334 7.736081 32 H 1.092412 2.858953 2.626837 2.152921 2.106368 33 H 2.804087 1.090590 3.480879 4.144016 2.578519 34 H 2.782366 1.088065 2.850975 4.266107 3.106358 35 H 2.171558 4.189405 3.589439 1.088813 2.760610 36 H 2.179938 4.275152 2.748767 1.091583 3.452445 37 H 2.167901 4.721778 4.045086 1.092147 2.718491 38 H 3.233655 2.415774 2.792910 3.783896 3.769306 39 H 3.752770 3.906437 2.131204 3.625100 4.975255 40 H 5.172487 5.114043 3.429327 5.688393 6.470805 41 H 5.620523 5.751267 3.428643 5.388757 7.044510 42 H 5.127732 2.889531 3.960263 6.450674 5.625250 43 H 4.962104 5.465429 7.211624 5.814809 3.507512 44 H 6.558073 4.478289 5.141603 7.373516 7.032810 45 H 6.374758 6.903817 8.654678 6.920129 4.874254 46 H 4.586254 5.177028 6.275939 4.655956 3.721745 47 H 8.318571 8.742421 10.483494 8.665698 6.886944 48 H 7.062377 7.475888 8.645424 7.009141 6.145109 16 17 18 19 20 16 C 0.000000 17 C 2.367538 0.000000 18 C 6.664215 6.879736 0.000000 19 C 1.384869 2.783877 8.021813 0.000000 20 C 2.753467 1.392346 8.207880 2.423431 0.000000 21 C 3.804586 4.392395 6.818563 4.588199 5.093313 22 C 6.660776 7.333563 1.372628 8.004785 8.587510 23 C 2.364447 2.386143 8.684089 1.385552 1.384676 24 C 7.947089 7.877119 1.474112 9.300998 9.242678 25 C 4.977692 4.498114 7.275893 5.680766 5.251945 26 C 9.158217 9.236171 2.515255 10.523040 10.595996 27 C 8.158458 7.674127 2.488368 9.470409 9.049279 28 C 10.359334 10.241875 3.786625 11.720069 11.617861 29 C 9.484440 8.853938 3.768880 10.782125 10.221911 30 C 10.515712 10.080072 4.285778 11.847830 11.457595 31 C 11.864748 11.305280 5.715539 13.184860 12.675976 32 H 2.755126 3.826161 4.313816 3.969410 4.788860 33 H 4.156417 4.517289 3.614390 5.494283 5.777913 34 H 2.921247 4.155857 4.743999 4.204979 5.157202 35 H 4.620551 3.873717 4.125950 5.642228 5.031316 36 H 3.449056 3.007351 5.367032 4.226675 3.858986 37 H 4.600467 4.632450 4.300274 5.555967 5.580211 38 H 4.074673 2.987346 4.966727 5.144896 4.310851 39 H 3.347345 1.081584 6.692839 3.865412 2.145887 40 H 2.153133 3.865496 8.658935 1.081675 3.407915 41 H 3.835669 2.164709 8.984509 3.397137 1.082284 42 H 3.712598 4.851828 7.079565 4.419961 5.429275 43 H 7.569326 8.367842 2.215658 8.899952 9.606273 44 H 5.874557 5.072647 7.990504 6.479433 5.741148 45 H 9.275470 9.617938 2.746051 10.637630 10.947933 46 H 7.402904 6.719397 2.675419 8.673679 8.086157 47 H 11.286974 11.269069 4.660234 12.654271 12.642189 48 H 9.828205 8.942899 4.634717 11.076429 10.283176 21 22 23 24 25 21 C 0.000000 22 C 6.870314 0.000000 23 C 5.156293 8.855151 0.000000 24 C 7.801159 2.544372 9.856008 0.000000 25 C 2.095198 7.689272 5.777295 7.955981 0.000000 26 C 8.865373 3.038847 11.153576 1.404022 9.093842 27 C 7.936357 3.780955 9.838392 1.403582 7.731680 28 C 9.893338 4.422467 12.270822 2.428525 9.907038 29 C 9.067962 4.964160 11.085040 2.427551 8.669308 30 C 9.993637 5.233069 12.249377 2.811834 9.721354 31 C 11.215148 6.639105 13.529109 4.241608 10.791062 32 H 5.003056 4.219153 4.819604 5.695323 6.108596 33 H 3.212687 3.845516 6.159024 4.623724 3.869892 34 H 2.657716 4.569908 5.149122 6.000944 4.149677 35 H 6.443205 4.896869 5.784657 4.926858 6.586419 36 H 6.227956 5.798092 4.371277 6.417180 6.679789 37 H 7.056751 4.639862 5.964371 5.357925 7.660822 38 H 3.728348 5.706690 5.205840 5.651809 3.216568 39 H 4.778464 7.338139 3.369604 7.524267 4.449997 40 H 5.083700 8.489722 2.159892 10.000556 6.409032 41 H 5.887297 9.465658 2.141876 9.927495 5.739154 42 H 1.079268 6.924149 5.219430 8.178675 3.152072 43 H 7.597917 1.078052 9.815602 2.951713 8.485760 44 H 3.137397 8.515730 6.393212 8.530487 1.079093 45 H 9.040977 2.744280 11.383282 2.163147 9.496361 46 H 7.317190 4.043505 8.943593 2.145634 7.002438 47 H 10.756521 5.082350 13.255425 3.409828 10.831003 48 H 9.375813 5.903282 11.250645 3.408694 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.412939 0.000000 28 C 1.385927 2.788506 0.000000 29 C 2.785727 1.387427 2.422418 0.000000 30 C 2.415980 2.417652 1.403387 1.401998 0.000000 31 C 3.723168 3.726275 2.455892 2.457296 1.429775 32 H 6.817053 6.150794 8.085875 7.531257 8.408134 33 H 5.734414 4.891317 6.823744 6.130302 7.003193 34 H 7.042988 6.444769 8.256671 7.751671 8.579065 35 H 6.255842 4.727808 7.198191 5.913400 7.060118 36 H 7.702449 6.398957 8.764437 7.640073 8.746422 37 H 6.504306 5.567610 7.604586 6.817844 7.750666 38 H 6.991267 5.283549 7.841703 6.360570 7.575291 39 H 8.914973 7.142071 9.814583 8.231533 9.518618 40 H 11.161439 10.279763 12.406551 11.617650 12.625428 41 H 11.306565 9.607720 12.259239 10.706844 11.994709 42 H 9.173306 8.477925 10.282061 9.665451 10.514932 43 H 2.933700 4.323190 4.269512 5.324934 5.312812 44 H 9.666071 8.157313 10.367882 8.972847 10.056681 45 H 1.083271 3.401380 2.129643 3.868854 3.389844 46 H 3.390298 1.081964 3.870419 2.147583 3.400883 47 H 2.146901 3.871464 1.082972 3.403107 2.155444 48 H 3.868813 2.147304 3.403247 1.083094 2.153974 31 32 33 34 35 31 C 0.000000 32 H 9.809397 0.000000 33 H 8.317425 3.294365 0.000000 34 H 9.938827 2.658545 1.774930 0.000000 35 H 8.302453 3.059394 4.232600 4.754374 0.000000 36 H 10.027167 2.499741 4.723030 4.580711 1.774560 37 H 9.060994 2.475988 4.849934 4.905843 1.772059 38 H 8.740764 4.054953 2.573789 3.470213 3.472430 39 H 10.675938 4.279641 4.556434 4.612059 3.545001 40 H 13.988554 4.504335 6.168822 4.682188 6.518700 41 H 13.153388 5.758867 6.632143 6.157227 5.579865 42 H 11.782880 4.960344 3.606341 2.563130 6.870910 43 H 6.648546 5.150745 4.690613 5.348058 5.951311 44 H 11.028951 7.044028 4.760941 5.200436 7.195097 45 H 4.583678 6.848654 5.956654 7.071066 6.716066 46 H 4.602164 5.586353 4.387989 5.939112 3.879433 47 H 2.674241 8.961909 7.720124 9.098182 8.213088 48 H 2.676627 8.059522 6.606619 8.271547 6.130924 36 37 38 39 40 36 H 0.000000 37 H 1.769736 0.000000 38 H 3.997564 4.815357 0.000000 39 H 3.118532 4.677095 2.506937 0.000000 40 H 5.043686 6.215615 6.116346 4.947009 0.000000 41 H 4.502923 6.268103 4.861644 2.495725 4.294223 42 H 6.486421 7.228361 4.549852 5.414258 4.699175 43 H 6.830440 5.599365 6.700834 8.396746 9.313999 44 H 7.375387 8.416765 3.748330 4.866496 7.241257 45 H 8.006399 6.709864 7.522934 9.408405 11.186232 46 H 5.579007 4.967712 4.363337 6.128599 9.537684 47 H 9.744482 8.512006 8.874557 10.869435 13.301426 48 H 7.890105 7.235264 6.436683 8.213865 11.970922 41 42 43 44 45 41 H 0.000000 42 H 6.311322 0.000000 43 H 10.504678 7.578812 0.000000 44 H 6.051398 4.164833 9.313191 0.000000 45 H 11.727625 9.225787 2.278959 10.149768 0.000000 46 H 8.597671 7.925332 4.791455 7.403918 4.293469 47 H 13.305387 11.097239 4.720364 11.298367 2.452662 48 H 10.667314 10.064516 6.343631 8.930313 4.951910 46 47 48 46 H 0.000000 47 H 4.953382 0.000000 48 H 2.479154 4.296806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2708261 0.0620965 0.0589552 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2502420133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1637 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3069 1685. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82506686 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89696 -24.71131 -24.70810 -19.13504 -14.42209 Alpha occ. eigenvalues -- -14.36181 -14.32878 -14.32817 -14.32626 -10.28466 Alpha occ. eigenvalues -- -10.28097 -10.27286 -10.25716 -10.25486 -10.23923 Alpha occ. eigenvalues -- -10.23783 -10.22998 -10.22959 -10.22845 -10.21790 Alpha occ. eigenvalues -- -10.21519 -10.21129 -10.20793 -10.20618 -10.20552 Alpha occ. eigenvalues -- -10.20217 -10.20051 -10.19831 -10.19546 -10.19448 Alpha occ. eigenvalues -- -10.16852 -7.98308 -5.94567 -5.94205 -5.93947 Alpha occ. eigenvalues -- -1.24825 -1.24777 -1.10511 -1.05038 -0.98619 Alpha occ. eigenvalues -- -0.93130 -0.92917 -0.89292 -0.89017 -0.86668 Alpha occ. eigenvalues -- -0.83517 -0.81588 -0.81022 -0.78458 -0.77799 Alpha occ. eigenvalues -- -0.77559 -0.75740 -0.73933 -0.68492 -0.66914 Alpha occ. eigenvalues -- -0.65268 -0.65050 -0.65027 -0.63873 -0.62076 Alpha occ. eigenvalues -- -0.61463 -0.60011 -0.58257 -0.57211 -0.55946 Alpha occ. eigenvalues -- -0.55380 -0.54745 -0.53587 -0.52785 -0.51235 Alpha occ. eigenvalues -- -0.51009 -0.49914 -0.49196 -0.48821 -0.48463 Alpha occ. eigenvalues -- -0.47748 -0.47027 -0.46423 -0.46059 -0.45330 Alpha occ. eigenvalues -- -0.45121 -0.44780 -0.44554 -0.44192 -0.43730 Alpha occ. eigenvalues -- -0.42578 -0.41608 -0.41402 -0.40771 -0.40094 Alpha occ. eigenvalues -- -0.39264 -0.39027 -0.38405 -0.38200 -0.37867 Alpha occ. eigenvalues -- -0.37671 -0.37400 -0.37122 -0.36612 -0.36068 Alpha occ. eigenvalues -- -0.35235 -0.34124 -0.31867 -0.30930 -0.30719 Alpha occ. eigenvalues -- -0.30559 -0.29577 -0.28954 -0.28600 -0.28221 Alpha occ. eigenvalues -- -0.27818 -0.26614 -0.24058 Alpha virt. eigenvalues -- -0.07927 -0.04745 -0.03706 -0.03193 -0.02565 Alpha virt. eigenvalues -- -0.02418 -0.01092 -0.00934 -0.00035 0.00343 Alpha virt. eigenvalues -- 0.00738 0.00768 0.01167 0.01362 0.01436 Alpha virt. eigenvalues -- 0.01721 0.02250 0.02427 0.02551 0.02688 Alpha virt. eigenvalues -- 0.03269 0.03336 0.03970 0.04394 0.04569 Alpha virt. eigenvalues -- 0.04775 0.05014 0.05106 0.05391 0.05977 Alpha virt. eigenvalues -- 0.06394 0.06706 0.06795 0.07387 0.07511 Alpha virt. eigenvalues -- 0.07637 0.07771 0.08187 0.08540 0.08894 Alpha virt. eigenvalues -- 0.09186 0.09340 0.09518 0.09859 0.10443 Alpha virt. eigenvalues -- 0.10523 0.10563 0.10848 0.11184 0.11335 Alpha virt. eigenvalues -- 0.11530 0.11765 0.11852 0.12025 0.12241 Alpha virt. eigenvalues -- 0.12547 0.12575 0.12653 0.12768 0.12894 Alpha virt. eigenvalues -- 0.13009 0.13252 0.13361 0.13639 0.13842 Alpha virt. eigenvalues -- 0.13920 0.14097 0.14421 0.14457 0.14672 Alpha virt. eigenvalues -- 0.14983 0.15233 0.15414 0.15681 0.15927 Alpha virt. eigenvalues -- 0.16100 0.16274 0.16469 0.16658 0.16814 Alpha virt. eigenvalues -- 0.16939 0.17273 0.17482 0.17678 0.17754 Alpha virt. eigenvalues -- 0.18017 0.18205 0.18424 0.18751 0.19058 Alpha virt. eigenvalues -- 0.19185 0.19383 0.19564 0.19799 0.19867 Alpha virt. eigenvalues -- 0.20501 0.20637 0.20869 0.21031 0.21393 Alpha virt. eigenvalues -- 0.21548 0.21594 0.22297 0.22488 0.22665 Alpha virt. eigenvalues -- 0.22871 0.22937 0.23214 0.23367 0.23677 Alpha virt. eigenvalues -- 0.23986 0.24058 0.24185 0.24470 0.24547 Alpha virt. eigenvalues -- 0.24812 0.25178 0.25612 0.25777 0.25831 Alpha virt. eigenvalues -- 0.26068 0.26363 0.26445 0.26497 0.26806 Alpha virt. eigenvalues -- 0.27147 0.27239 0.27596 0.27764 0.28034 Alpha virt. eigenvalues -- 0.28106 0.28243 0.28472 0.28851 0.29093 Alpha virt. eigenvalues -- 0.29307 0.29709 0.29761 0.30003 0.30434 Alpha virt. eigenvalues -- 0.30722 0.30973 0.31135 0.31284 0.31428 Alpha virt. eigenvalues -- 0.31877 0.32321 0.32692 0.32845 0.33194 Alpha virt. eigenvalues -- 0.33327 0.33618 0.33848 0.34384 0.34552 Alpha virt. eigenvalues -- 0.34801 0.35029 0.35360 0.35975 0.35993 Alpha virt. eigenvalues -- 0.36313 0.36654 0.36745 0.36912 0.37725 Alpha virt. eigenvalues -- 0.38288 0.38346 0.38754 0.39089 0.39471 Alpha virt. eigenvalues -- 0.40072 0.40244 0.40630 0.41004 0.41343 Alpha virt. eigenvalues -- 0.41651 0.41803 0.41997 0.42712 0.43302 Alpha virt. eigenvalues -- 0.43621 0.44062 0.44110 0.44351 0.45002 Alpha virt. eigenvalues -- 0.45131 0.45833 0.46846 0.46920 0.47496 Alpha virt. eigenvalues -- 0.47661 0.48189 0.48467 0.49546 0.50089 Alpha virt. eigenvalues -- 0.50764 0.51014 0.51545 0.52778 0.53949 Alpha virt. eigenvalues -- 0.54192 0.54410 0.55376 0.55811 0.56063 Alpha virt. eigenvalues -- 0.56811 0.57084 0.57594 0.58224 0.58501 Alpha virt. eigenvalues -- 0.58740 0.59166 0.59669 0.60005 0.60232 Alpha virt. eigenvalues -- 0.60520 0.60910 0.61810 0.62141 0.62668 Alpha virt. eigenvalues -- 0.63116 0.63399 0.63694 0.63971 0.64243 Alpha virt. eigenvalues -- 0.64517 0.64806 0.65623 0.65777 0.65984 Alpha virt. eigenvalues -- 0.66668 0.67275 0.67913 0.68347 0.68946 Alpha virt. eigenvalues -- 0.69200 0.69433 0.69941 0.70376 0.70531 Alpha virt. eigenvalues -- 0.70976 0.71465 0.72008 0.72483 0.72703 Alpha virt. eigenvalues -- 0.73007 0.73367 0.74149 0.74451 0.75106 Alpha virt. eigenvalues -- 0.75781 0.76059 0.76622 0.76910 0.77077 Alpha virt. eigenvalues -- 0.77414 0.77608 0.78256 0.78641 0.78890 Alpha virt. eigenvalues -- 0.79686 0.80253 0.80600 0.80849 0.81670 Alpha virt. eigenvalues -- 0.82415 0.82458 0.83180 0.83681 0.84543 Alpha virt. eigenvalues -- 0.84690 0.86286 0.86455 0.87381 0.87646 Alpha virt. eigenvalues -- 0.87931 0.88332 0.88581 0.89247 0.89460 Alpha virt. eigenvalues -- 0.89853 0.90140 0.90235 0.90882 0.91434 Alpha virt. eigenvalues -- 0.92132 0.92241 0.92749 0.93337 0.93941 Alpha virt. eigenvalues -- 0.94279 0.94710 0.95056 0.95497 0.95670 Alpha virt. eigenvalues -- 0.96644 0.97041 0.97662 0.97782 0.97985 Alpha virt. eigenvalues -- 0.98766 0.99320 0.99579 1.00601 1.01159 Alpha virt. eigenvalues -- 1.01552 1.01691 1.02537 1.03278 1.03484 Alpha virt. eigenvalues -- 1.04058 1.04901 1.05411 1.05962 1.06041 Alpha virt. eigenvalues -- 1.06415 1.06803 1.07077 1.08159 1.08883 Alpha virt. eigenvalues -- 1.09329 1.10487 1.10717 1.11853 1.12815 Alpha virt. eigenvalues -- 1.13228 1.14115 1.14776 1.16007 1.16457 Alpha virt. eigenvalues -- 1.17727 1.18092 1.18524 1.19484 1.20884 Alpha virt. eigenvalues -- 1.21724 1.23688 1.24054 1.25447 1.27284 Alpha virt. eigenvalues -- 1.27435 1.28273 1.29559 1.29602 1.30378 Alpha virt. eigenvalues -- 1.30728 1.31856 1.32587 1.33725 1.34880 Alpha virt. eigenvalues -- 1.35358 1.36773 1.37664 1.37942 1.39247 Alpha virt. eigenvalues -- 1.39896 1.41746 1.43200 1.44094 1.44225 Alpha virt. eigenvalues -- 1.45016 1.45871 1.46799 1.47689 1.48795 Alpha virt. eigenvalues -- 1.49454 1.49786 1.50410 1.50599 1.51026 Alpha virt. eigenvalues -- 1.51609 1.51973 1.52212 1.52587 1.53151 Alpha virt. eigenvalues -- 1.54194 1.55013 1.55296 1.55556 1.56069 Alpha virt. eigenvalues -- 1.56869 1.57547 1.58322 1.59353 1.59787 Alpha virt. eigenvalues -- 1.60149 1.60749 1.61082 1.61623 1.61924 Alpha virt. eigenvalues -- 1.62889 1.63703 1.65002 1.65487 1.66824 Alpha virt. eigenvalues -- 1.67245 1.67979 1.68078 1.68429 1.68883 Alpha virt. eigenvalues -- 1.69641 1.69942 1.71074 1.72010 1.72470 Alpha virt. eigenvalues -- 1.73264 1.73955 1.74206 1.74732 1.75223 Alpha virt. eigenvalues -- 1.75669 1.76181 1.76383 1.77717 1.78522 Alpha virt. eigenvalues -- 1.78920 1.79538 1.80206 1.81534 1.82320 Alpha virt. eigenvalues -- 1.83110 1.83776 1.84839 1.86207 1.87952 Alpha virt. eigenvalues -- 1.88312 1.89185 1.89309 1.90414 1.90782 Alpha virt. eigenvalues -- 1.91413 1.92328 1.93090 1.93582 1.94274 Alpha virt. eigenvalues -- 1.95148 1.95590 1.95938 1.96246 1.97163 Alpha virt. eigenvalues -- 1.97360 1.98206 1.98764 1.99343 1.99524 Alpha virt. eigenvalues -- 2.00162 2.01347 2.01710 2.03171 2.04934 Alpha virt. eigenvalues -- 2.05192 2.06307 2.07126 2.07934 2.08100 Alpha virt. eigenvalues -- 2.09044 2.09344 2.09737 2.10454 2.11575 Alpha virt. eigenvalues -- 2.12164 2.12704 2.13947 2.14381 2.15582 Alpha virt. eigenvalues -- 2.16565 2.17304 2.19657 2.21033 2.21293 Alpha virt. eigenvalues -- 2.22650 2.23975 2.25080 2.27316 2.28160 Alpha virt. eigenvalues -- 2.28878 2.31040 2.31796 2.32292 2.33730 Alpha virt. eigenvalues -- 2.34443 2.35330 2.35343 2.36407 2.38296 Alpha virt. eigenvalues -- 2.39960 2.41330 2.43543 2.43585 2.44760 Alpha virt. eigenvalues -- 2.45005 2.45879 2.46296 2.47034 2.47499 Alpha virt. eigenvalues -- 2.49537 2.51884 2.52990 2.55063 2.55919 Alpha virt. eigenvalues -- 2.58362 2.59464 2.60112 2.60259 2.61127 Alpha virt. eigenvalues -- 2.62311 2.62773 2.63188 2.63628 2.64187 Alpha virt. eigenvalues -- 2.65762 2.66362 2.67093 2.68717 2.69331 Alpha virt. eigenvalues -- 2.70079 2.71170 2.71286 2.71552 2.72433 Alpha virt. eigenvalues -- 2.72847 2.73894 2.74466 2.75376 2.76005 Alpha virt. eigenvalues -- 2.76520 2.76908 2.77936 2.79140 2.79374 Alpha virt. eigenvalues -- 2.80001 2.80636 2.81204 2.81919 2.82502 Alpha virt. eigenvalues -- 2.82813 2.84403 2.84579 2.85209 2.86331 Alpha virt. eigenvalues -- 2.86576 2.87333 2.88921 2.89789 2.90642 Alpha virt. eigenvalues -- 2.91337 2.91599 2.92640 2.93489 2.95457 Alpha virt. eigenvalues -- 2.95729 2.96273 2.97655 2.98098 2.98326 Alpha virt. eigenvalues -- 2.99062 3.01563 3.02837 3.03911 3.05587 Alpha virt. eigenvalues -- 3.06388 3.07842 3.08381 3.09096 3.10391 Alpha virt. eigenvalues -- 3.11674 3.13123 3.14223 3.14442 3.15109 Alpha virt. eigenvalues -- 3.17229 3.18953 3.19658 3.20347 3.20748 Alpha virt. eigenvalues -- 3.22746 3.25641 3.26252 3.27693 3.29876 Alpha virt. eigenvalues -- 3.33391 3.35510 3.37440 3.39347 3.43118 Alpha virt. eigenvalues -- 3.43401 3.47459 3.50211 3.52199 3.53878 Alpha virt. eigenvalues -- 3.54866 3.56228 3.57496 3.58004 3.61315 Alpha virt. eigenvalues -- 3.63608 3.67448 3.68869 3.71108 3.74494 Alpha virt. eigenvalues -- 3.77209 3.78161 3.79060 3.81773 3.82265 Alpha virt. eigenvalues -- 3.83264 3.84464 3.85000 3.89238 3.91065 Alpha virt. eigenvalues -- 3.92097 3.92686 3.93888 3.95232 3.97130 Alpha virt. eigenvalues -- 3.97221 3.99057 4.00650 4.01597 4.03360 Alpha virt. eigenvalues -- 4.05039 4.06257 4.07998 4.10405 4.11474 Alpha virt. eigenvalues -- 4.12697 4.15539 4.16591 4.19331 4.20626 Alpha virt. eigenvalues -- 4.24339 4.28071 4.33581 4.46943 4.47802 Alpha virt. eigenvalues -- 4.58972 4.60873 4.66497 4.80586 4.81686 Alpha virt. eigenvalues -- 4.82695 4.86097 4.87661 5.08031 5.09717 Alpha virt. eigenvalues -- 5.24092 5.42629 5.50115 5.72222 6.32096 Alpha virt. eigenvalues -- 6.39423 6.43082 6.52030 6.71092 6.80062 Alpha virt. eigenvalues -- 8.06639 17.31562 17.51676 17.54748 23.55744 Alpha virt. eigenvalues -- 23.58794 23.75925 23.77473 23.85956 23.87141 Alpha virt. eigenvalues -- 23.89125 23.90122 23.92557 23.93247 23.94144 Alpha virt. eigenvalues -- 23.94301 23.97536 24.00917 24.01220 24.06076 Alpha virt. eigenvalues -- 24.08620 24.08707 24.09674 24.16333 24.17007 Alpha virt. eigenvalues -- 24.44900 35.48134 35.52778 35.66428 35.68008 Alpha virt. eigenvalues -- 35.88262 50.00767 66.78762 66.82951 189.25548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.801169 -0.006150 0.000018 0.002993 -0.060799 0.471928 2 F -0.006150 8.989101 -0.000836 0.000183 0.012554 -0.000257 3 F 0.000018 -0.000836 9.166091 -0.000001 -0.000015 0.000000 4 O 0.002993 0.000183 -0.000001 7.871030 0.034383 0.011427 5 N -0.060799 0.012554 -0.000015 0.034383 7.884179 -0.019388 6 N 0.471928 -0.000257 0.000000 0.011427 -0.019388 7.097846 7 N -0.013335 -0.004057 -0.000069 0.068167 0.212873 -0.003008 8 N 0.000031 0.000183 0.000035 -0.000444 0.033828 -0.000505 9 N 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.575916 -0.076935 0.002386 0.629861 -0.734715 -0.213975 11 C 0.286028 -0.055287 0.001455 -0.091754 -0.158644 -0.310746 12 C 0.502813 -0.104856 0.000949 -0.213010 -1.272848 0.095730 13 C -0.155536 -0.361667 -0.000967 -0.407273 0.002894 -0.064360 14 C 0.043488 0.006028 -0.000261 -0.034800 -0.064655 0.202756 15 C -3.716254 0.001790 -0.000020 -0.156940 0.052670 -0.676466 16 C -0.119329 0.723726 -0.026018 -0.043756 0.653582 -0.047111 17 C 0.058828 0.060795 -0.059529 0.105720 0.404558 0.007422 18 C 3.816511 0.005100 0.000000 -0.032913 0.004302 0.760125 19 C -0.077453 -0.085745 -0.224937 0.071382 0.040427 -0.005659 20 C 0.024332 0.000502 -0.218027 0.138225 -0.075812 0.005241 21 C 0.003065 -0.004186 -0.000673 -0.011741 -0.018215 0.007237 22 C -4.401171 -0.001584 -0.000001 -0.005820 -0.001514 -0.609565 23 C -0.009804 0.058315 0.578945 0.005155 0.114358 -0.001751 24 C 0.296051 0.000397 0.000000 -0.006351 -0.005672 -0.426003 25 C -0.001589 -0.000265 0.000101 0.004109 -0.190190 0.001943 26 C -0.626179 0.000088 -0.000000 -0.001697 -0.001496 -0.290415 27 C 0.907279 -0.000188 0.000000 0.003844 0.006610 0.592499 28 C -0.224060 0.000004 -0.000000 -0.000365 -0.000381 -0.066764 29 C 0.226422 -0.000018 -0.000000 0.006958 0.004576 0.178861 30 C -0.011533 0.000001 -0.000000 0.000740 0.000427 0.009952 31 C -0.014216 0.000000 -0.000000 0.000064 0.000033 -0.001871 32 H -0.100275 0.004176 0.000031 0.018032 -0.006583 -0.011122 33 H -0.041350 0.002662 0.000002 0.011902 0.140302 -0.020442 34 H -0.099216 -0.031025 -0.000243 0.002843 -0.036590 -0.018787 35 H 0.015083 0.000435 0.000015 -0.006983 -0.003042 -0.015011 36 H -0.009744 0.001464 -0.000590 0.005612 0.008959 0.032816 37 H 0.016062 -0.000912 -0.000001 -0.001719 -0.001449 -0.004080 38 H -0.002666 -0.000522 -0.000096 0.191831 -0.036725 -0.012787 39 H -0.000545 0.000874 0.001013 0.017113 0.004132 0.002816 40 H 0.001139 -0.014434 -0.017732 -0.000109 -0.001360 -0.000131 41 H -0.000147 0.000548 -0.023215 0.000101 -0.003070 -0.000078 42 H 0.004504 0.000677 -0.000098 0.000109 -0.112186 0.000279 43 H -0.144005 -0.000056 -0.000000 -0.000292 -0.000845 -0.011132 44 H -0.000039 0.000028 0.000001 -0.000881 -0.000682 0.000101 45 H 0.045769 0.000001 -0.000000 0.000023 -0.000115 0.002594 46 H 0.013321 -0.000030 0.000000 0.002388 -0.001521 0.038114 47 H -0.002815 -0.000000 0.000000 -0.000002 0.000004 -0.000143 48 H -0.000703 0.000000 -0.000000 -0.000146 -0.000057 -0.001471 7 8 9 10 11 12 1 S -0.013335 0.000031 0.000022 -0.575916 0.286028 0.502813 2 F -0.004057 0.000183 -0.000000 -0.076935 -0.055287 -0.104856 3 F -0.000069 0.000035 0.000000 0.002386 0.001455 0.000949 4 O 0.068167 -0.000444 -0.000000 0.629861 -0.091754 -0.213010 5 N 0.212873 0.033828 -0.000000 -0.734715 -0.158644 -1.272848 6 N -0.003008 -0.000505 -0.000009 -0.213975 -0.310746 0.095730 7 N 6.994145 -0.031216 -0.000000 -0.096729 -0.107389 -0.456111 8 N -0.031216 6.672057 -0.000000 0.007922 -0.002363 -0.006697 9 N -0.000000 -0.000000 6.995178 -0.000005 0.000035 0.000001 10 C -0.096729 0.007922 -0.000005 31.183600 -6.063079 -7.042739 11 C -0.107389 -0.002363 0.000035 -6.063079 14.153733 1.620325 12 C -0.456111 -0.006697 0.000001 -7.042739 1.620325 18.411388 13 C 0.186667 0.007693 -0.000000 5.759426 -5.179816 -3.207302 14 C -0.049412 0.001572 0.000002 1.315196 -1.051505 -0.444446 15 C -0.125210 0.005938 -0.000215 -7.272285 2.075621 2.093553 16 C 0.024250 0.001481 0.000000 -9.608765 0.555824 0.567450 17 C 0.280742 0.020343 -0.000000 1.750792 -1.229705 -3.395414 18 C 0.033364 -0.002887 -0.005386 -3.009750 1.126727 0.536218 19 C -0.005539 -0.017186 -0.000000 -0.794610 0.727273 0.108212 20 C 0.028022 0.012209 -0.000000 1.442636 0.373048 0.194233 21 C -0.119503 0.300609 0.000000 -0.329170 0.135125 -0.225548 22 C 0.012777 0.000371 0.000178 0.982432 -0.990955 -0.260756 23 C 0.042748 0.001191 0.000000 -1.568665 -0.334703 -0.556093 24 C 0.007080 -0.000286 0.048153 -0.195630 0.225967 0.002962 25 C 0.327974 0.312410 -0.000000 0.100349 -0.008517 -0.181830 26 C 0.004998 -0.000090 0.015015 -0.003748 -0.043617 -0.015891 27 C -0.008384 0.000021 0.012740 -0.109511 0.010869 0.095322 28 C 0.000446 -0.000007 -0.010414 0.035544 -0.007037 -0.008033 29 C -0.002890 0.000047 0.032235 0.065648 -0.025655 -0.007500 30 C -0.000087 -0.000002 0.916145 -0.003942 -0.021333 0.007399 31 C 0.000025 0.000000 -0.753415 0.003966 -0.008834 -0.001235 32 H 0.011823 -0.000106 0.000001 -0.862876 0.741076 0.202192 33 H -0.002413 0.012058 0.000002 0.066855 -0.068243 0.039799 34 H 0.022271 0.003047 -0.000000 0.025542 -0.017421 0.243118 35 H 0.003742 -0.000024 0.000003 -0.018206 0.055954 0.008115 36 H 0.002357 -0.000063 0.000000 0.151122 -0.309174 -0.117462 37 H -0.002695 0.000018 -0.000001 -0.168387 0.015576 0.022490 38 H 0.016617 0.005282 0.000000 0.164024 -0.097153 -0.144417 39 H -0.017379 -0.000721 -0.000000 -0.065992 0.054763 0.001268 40 H -0.001857 0.000278 -0.000000 0.023350 0.001165 0.007524 41 H -0.000588 0.000200 -0.000000 0.049411 0.008884 0.025869 42 H -0.000944 -0.057005 0.000000 -0.020191 0.006450 0.054447 43 H 0.000009 0.000012 0.000019 0.008863 -0.017599 -0.001711 44 H -0.063573 -0.067278 -0.000000 0.017981 0.001901 -0.010288 45 H 0.000059 -0.000004 -0.000597 0.002109 -0.000224 -0.000884 46 H -0.002366 -0.000049 -0.001139 0.011165 -0.007632 0.005494 47 H -0.000003 0.000000 0.001706 0.000093 0.000128 0.000008 48 H 0.000046 0.000000 0.002795 0.000681 0.000818 -0.000735 13 14 15 16 17 18 1 S -0.155536 0.043488 -3.716254 -0.119329 0.058828 3.816511 2 F -0.361667 0.006028 0.001790 0.723726 0.060795 0.005100 3 F -0.000967 -0.000261 -0.000020 -0.026018 -0.059529 0.000000 4 O -0.407273 -0.034800 -0.156940 -0.043756 0.105720 -0.032913 5 N 0.002894 -0.064655 0.052670 0.653582 0.404558 0.004302 6 N -0.064360 0.202756 -0.676466 -0.047111 0.007422 0.760125 7 N 0.186667 -0.049412 -0.125210 0.024250 0.280742 0.033364 8 N 0.007693 0.001572 0.005938 0.001481 0.020343 -0.002887 9 N -0.000000 0.000002 -0.000215 0.000000 -0.000000 -0.005386 10 C 5.759426 1.315196 -7.272285 -9.608765 1.750792 -3.009750 11 C -5.179816 -1.051505 2.075621 0.555824 -1.229705 1.126727 12 C -3.207302 -0.444446 2.093553 0.567450 -3.395414 0.536218 13 C 22.236235 0.660875 -2.635942 -3.358580 0.141924 -0.956035 14 C 0.660875 7.565873 -0.981387 -0.603564 0.189808 -0.469970 15 C -2.635942 -0.981387 21.731476 2.147231 -1.589488 -6.792641 16 C -3.358580 -0.603564 2.147231 34.084271 -4.817369 0.372029 17 C 0.141924 0.189808 -1.589488 -4.817369 13.426090 -0.040138 18 C -0.956035 -0.469970 -6.792641 0.372029 -0.040138 17.119583 19 C -3.882313 -0.227609 0.395568 -12.309583 1.925621 0.067414 20 C -3.019978 0.094673 -0.008818 -4.663437 -0.261503 0.002267 21 C -0.174127 -0.012454 0.052127 0.065355 -0.141415 0.051635 22 C 0.353398 -0.111313 2.872848 0.008265 -0.044357 -7.217565 23 C -0.373363 -0.052380 0.018509 3.877223 -1.301845 0.002719 24 C -0.067105 -0.087103 -0.673964 -0.003372 0.002957 1.451097 25 C 0.073085 -0.001911 -0.017712 -0.031458 0.004546 0.005403 26 C -0.020493 -0.070508 -1.064499 0.006867 0.002130 -0.491467 27 C -0.004974 0.049939 -0.641323 -0.008004 0.011087 0.655223 28 C -0.000987 -0.009822 0.069678 -0.000468 0.000428 -0.139023 29 C 0.009532 0.024854 -0.063988 -0.000801 0.007321 -0.395359 30 C 0.000765 -0.005934 -0.018278 -0.000600 0.000471 -0.438927 31 C 0.000298 -0.000515 0.058333 -0.000098 0.000216 0.288101 32 H -0.636506 -0.290089 0.307606 0.007149 -0.059602 0.288944 33 H -0.016117 -0.035292 -0.036841 0.035686 0.084211 -0.029540 34 H 0.119049 0.007730 0.179165 0.030666 -0.066990 -0.133386 35 H -0.065497 0.366795 -0.012095 0.008534 0.010541 0.035590 36 H 0.215278 0.518848 -0.174323 0.044675 0.067416 0.003215 37 H -0.032659 0.429861 0.114377 -0.002910 -0.024868 -0.016852 38 H 0.127303 0.026244 0.035805 0.012520 0.025198 -0.051654 39 H -0.085563 0.002796 0.022897 0.064731 0.349548 0.005541 40 H 0.059040 0.005767 -0.008443 -0.292013 0.046825 -0.000738 41 H -0.004193 -0.000137 0.005495 -0.025281 -0.003006 -0.000275 42 H -0.027307 -0.000834 -0.000809 0.016739 -0.005231 0.004755 43 H 0.005392 0.002312 0.169742 0.000458 -0.001786 -0.186367 44 H 0.001443 0.000452 -0.000184 -0.002350 -0.004550 0.000278 45 H -0.000216 -0.000267 -0.052975 0.000064 0.000138 0.018154 46 H -0.005171 -0.000332 -0.000356 -0.006439 0.005274 -0.056574 47 H 0.000023 0.000001 0.004185 -0.000002 -0.000005 -0.007454 48 H 0.000126 0.000812 -0.003414 0.000083 -0.000221 0.003793 19 20 21 22 23 24 1 S -0.077453 0.024332 0.003065 -4.401171 -0.009804 0.296051 2 F -0.085745 0.000502 -0.004186 -0.001584 0.058315 0.000397 3 F -0.224937 -0.218027 -0.000673 -0.000001 0.578945 0.000000 4 O 0.071382 0.138225 -0.011741 -0.005820 0.005155 -0.006351 5 N 0.040427 -0.075812 -0.018215 -0.001514 0.114358 -0.005672 6 N -0.005659 0.005241 0.007237 -0.609565 -0.001751 -0.426003 7 N -0.005539 0.028022 -0.119503 0.012777 0.042748 0.007080 8 N -0.017186 0.012209 0.300609 0.000371 0.001191 -0.000286 9 N -0.000000 -0.000000 0.000000 0.000178 0.000000 0.048153 10 C -0.794610 1.442636 -0.329170 0.982432 -1.568665 -0.195630 11 C 0.727273 0.373048 0.135125 -0.990955 -0.334703 0.225967 12 C 0.108212 0.194233 -0.225548 -0.260756 -0.556093 0.002962 13 C -3.882313 -3.019978 -0.174127 0.353398 -0.373363 -0.067105 14 C -0.227609 0.094673 -0.012454 -0.111313 -0.052380 -0.087103 15 C 0.395568 -0.008818 0.052127 2.872848 0.018509 -0.673964 16 C -12.309583 -4.663437 0.065355 0.008265 3.877223 -0.003372 17 C 1.925621 -0.261503 -0.141415 -0.044357 -1.301845 0.002957 18 C 0.067414 0.002267 0.051635 -7.217565 0.002719 1.451097 19 C 21.569727 0.331790 0.152017 -0.031069 -3.159950 0.003193 20 C 0.331790 12.710651 -0.041027 -0.010719 -1.244724 -0.000607 21 C 0.152017 -0.041027 5.933667 -0.019411 0.026099 0.001040 22 C -0.031069 -0.010719 -0.019411 17.171237 0.003484 -1.124736 23 C -3.159950 -1.244724 0.026099 0.003484 11.120963 -0.000385 24 C 0.003193 -0.000607 0.001040 -1.124736 -0.000385 10.706036 25 C 0.006632 -0.031547 -0.075292 0.002075 0.014816 0.001487 26 C 0.000564 -0.000260 0.000861 2.000396 0.000089 0.540422 27 C 0.000616 0.003978 0.003758 -2.430216 -0.000411 0.627914 28 C -0.000034 -0.000020 -0.000115 -0.198064 0.000008 -1.925405 29 C 0.000474 0.000453 0.000055 -0.304370 -0.000083 -2.828447 30 C -0.000026 0.000080 0.000032 -0.063625 -0.000005 0.616937 31 C 0.000001 0.000011 -0.000021 -0.030987 -0.000001 -2.174279 32 H 0.418983 0.045690 -0.000311 -0.010044 -0.011212 0.029883 33 H -0.022030 0.007459 -0.027126 0.014099 0.013732 0.016189 34 H -0.037495 -0.007537 0.013378 0.065552 0.003098 -0.001088 35 H -0.005957 0.004144 -0.000099 -0.002709 0.001448 0.014935 36 H -0.055447 -0.056356 -0.002008 -0.002812 0.047747 -0.002828 37 H 0.016795 0.002168 0.000619 -0.012143 -0.006623 -0.004858 38 H -0.025903 0.020931 -0.001957 0.010407 0.014846 -0.008257 39 H 0.100289 -0.168724 0.008256 -0.000943 0.020674 -0.000723 40 H 0.776625 -0.041823 -0.001369 -0.000330 -0.292763 -0.000018 41 H -0.072812 0.566167 -0.000067 0.000078 -0.234695 -0.000000 42 H 0.009500 0.000566 0.441871 -0.001618 0.004815 -0.000119 43 H -0.000548 -0.000156 -0.000630 0.569866 0.000068 -0.040431 44 H 0.000164 -0.002530 0.026978 -0.000033 -0.000314 0.000139 45 H 0.000022 -0.000004 0.000040 -0.077138 -0.000002 -0.026863 46 H 0.000300 0.001244 0.000262 0.012335 -0.000207 -0.232300 47 H 0.000000 -0.000000 -0.000002 0.020514 -0.000000 0.042278 48 H -0.000002 -0.000046 -0.000015 0.000658 0.000001 0.094688 25 26 27 28 29 30 1 S -0.001589 -0.626179 0.907279 -0.224060 0.226422 -0.011533 2 F -0.000265 0.000088 -0.000188 0.000004 -0.000018 0.000001 3 F 0.000101 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 O 0.004109 -0.001697 0.003844 -0.000365 0.006958 0.000740 5 N -0.190190 -0.001496 0.006610 -0.000381 0.004576 0.000427 6 N 0.001943 -0.290415 0.592499 -0.066764 0.178861 0.009952 7 N 0.327974 0.004998 -0.008384 0.000446 -0.002890 -0.000087 8 N 0.312410 -0.000090 0.000021 -0.000007 0.000047 -0.000002 9 N -0.000000 0.015015 0.012740 -0.010414 0.032235 0.916145 10 C 0.100349 -0.003748 -0.109511 0.035544 0.065648 -0.003942 11 C -0.008517 -0.043617 0.010869 -0.007037 -0.025655 -0.021333 12 C -0.181830 -0.015891 0.095322 -0.008033 -0.007500 0.007399 13 C 0.073085 -0.020493 -0.004974 -0.000987 0.009532 0.000765 14 C -0.001911 -0.070508 0.049939 -0.009822 0.024854 -0.005934 15 C -0.017712 -1.064499 -0.641323 0.069678 -0.063988 -0.018278 16 C -0.031458 0.006867 -0.008004 -0.000468 -0.000801 -0.000600 17 C 0.004546 0.002130 0.011087 0.000428 0.007321 0.000471 18 C 0.005403 -0.491467 0.655223 -0.139023 -0.395359 -0.438927 19 C 0.006632 0.000564 0.000616 -0.000034 0.000474 -0.000026 20 C -0.031547 -0.000260 0.003978 -0.000020 0.000453 0.000080 21 C -0.075292 0.000861 0.003758 -0.000115 0.000055 0.000032 22 C 0.002075 2.000396 -2.430216 -0.198064 -0.304370 -0.063625 23 C 0.014816 0.000089 -0.000411 0.000008 -0.000083 -0.000005 24 C 0.001487 0.540422 0.627914 -1.925405 -2.828447 0.616937 25 C 5.345202 0.000430 -0.001536 0.000063 -0.000515 -0.000056 26 C 0.000430 8.717717 -1.704064 0.793979 -0.785517 -0.072190 27 C -0.001536 -1.704064 9.404527 -0.433797 -0.251391 -0.396446 28 C 0.000063 0.793979 -0.433797 10.469036 -2.352303 -0.276078 29 C -0.000515 -0.785517 -0.251391 -2.352303 12.282861 0.845070 30 C -0.000056 -0.072190 -0.396446 -0.276078 0.845070 14.454247 31 C 0.000006 -0.797903 -0.505676 0.645428 -0.340062 -11.522647 32 H -0.001033 0.028988 -0.037593 0.001982 -0.010306 -0.001983 33 H -0.004680 0.002299 -0.022946 0.002204 -0.012303 0.000471 34 H -0.013211 -0.004197 -0.002148 -0.000093 -0.000632 0.000383 35 H 0.000072 0.006369 -0.009073 0.001538 -0.016521 -0.000216 36 H 0.001005 -0.000779 0.002936 -0.000243 0.001420 -0.000164 37 H -0.000168 -0.002506 0.012432 -0.000722 0.005093 0.001259 38 H -0.009909 -0.002075 0.001113 -0.000245 0.000561 0.001123 39 H 0.001858 0.000072 0.000839 -0.000030 0.000860 -0.000007 40 H -0.000012 -0.000021 0.000047 -0.000001 0.000009 0.000000 41 H -0.002107 -0.000006 0.000011 -0.000001 -0.000001 0.000002 42 H 0.026434 0.000130 -0.000074 -0.000005 -0.000040 -0.000022 43 H -0.000010 -0.002413 -0.062690 -0.015660 -0.012600 -0.004887 44 H 0.436225 0.000009 -0.000078 0.000006 -0.000091 -0.000006 45 H 0.000009 0.392895 0.004167 0.087543 -0.034570 -0.028044 46 H 0.000031 -0.031793 0.429689 -0.050251 0.241297 -0.058157 47 H 0.000001 -0.011118 0.016898 0.257858 0.068737 0.020725 48 H 0.000012 0.026372 0.021687 0.067658 0.203977 -0.003558 31 32 33 34 35 36 1 S -0.014216 -0.100275 -0.041350 -0.099216 0.015083 -0.009744 2 F 0.000000 0.004176 0.002662 -0.031025 0.000435 0.001464 3 F -0.000000 0.000031 0.000002 -0.000243 0.000015 -0.000590 4 O 0.000064 0.018032 0.011902 0.002843 -0.006983 0.005612 5 N 0.000033 -0.006583 0.140302 -0.036590 -0.003042 0.008959 6 N -0.001871 -0.011122 -0.020442 -0.018787 -0.015011 0.032816 7 N 0.000025 0.011823 -0.002413 0.022271 0.003742 0.002357 8 N 0.000000 -0.000106 0.012058 0.003047 -0.000024 -0.000063 9 N -0.753415 0.000001 0.000002 -0.000000 0.000003 0.000000 10 C 0.003966 -0.862876 0.066855 0.025542 -0.018206 0.151122 11 C -0.008834 0.741076 -0.068243 -0.017421 0.055954 -0.309174 12 C -0.001235 0.202192 0.039799 0.243118 0.008115 -0.117462 13 C 0.000298 -0.636506 -0.016117 0.119049 -0.065497 0.215278 14 C -0.000515 -0.290089 -0.035292 0.007730 0.366795 0.518848 15 C 0.058333 0.307606 -0.036841 0.179165 -0.012095 -0.174323 16 C -0.000098 0.007149 0.035686 0.030666 0.008534 0.044675 17 C 0.000216 -0.059602 0.084211 -0.066990 0.010541 0.067416 18 C 0.288101 0.288944 -0.029540 -0.133386 0.035590 0.003215 19 C 0.000001 0.418983 -0.022030 -0.037495 -0.005957 -0.055447 20 C 0.000011 0.045690 0.007459 -0.007537 0.004144 -0.056356 21 C -0.000021 -0.000311 -0.027126 0.013378 -0.000099 -0.002008 22 C -0.030987 -0.010044 0.014099 0.065552 -0.002709 -0.002812 23 C -0.000001 -0.011212 0.013732 0.003098 0.001448 0.047747 24 C -2.174279 0.029883 0.016189 -0.001088 0.014935 -0.002828 25 C 0.000006 -0.001033 -0.004680 -0.013211 0.000072 0.001005 26 C -0.797903 0.028988 0.002299 -0.004197 0.006369 -0.000779 27 C -0.505676 -0.037593 -0.022946 -0.002148 -0.009073 0.002936 28 C 0.645428 0.001982 0.002204 -0.000093 0.001538 -0.000243 29 C -0.340062 -0.010306 -0.012303 -0.000632 -0.016521 0.001420 30 C -11.522647 -0.001983 0.000471 0.000383 -0.000216 -0.000164 31 C 23.111731 -0.000309 -0.000336 0.000099 -0.000699 -0.000046 32 H -0.000309 0.747950 -0.012526 -0.014726 0.009774 -0.035074 33 H -0.000336 -0.012526 0.639003 -0.052474 -0.000761 0.004896 34 H 0.000099 -0.014726 -0.052474 0.574891 -0.000279 -0.000854 35 H -0.000699 0.009774 -0.000761 -0.000279 0.493788 -0.034269 36 H -0.000046 -0.035074 0.004896 -0.000854 -0.034269 0.591725 37 H 0.000302 -0.010166 -0.002016 0.000503 -0.027880 -0.040293 38 H 0.000117 -0.009783 -0.002876 0.006838 0.003376 -0.002701 39 H 0.000001 -0.000546 0.003317 -0.003485 -0.004989 0.001884 40 H 0.000000 -0.002746 -0.000022 -0.000751 -0.000080 -0.000831 41 H 0.000000 0.001991 -0.000480 0.001046 0.000570 -0.003647 42 H -0.000003 0.002306 -0.001817 -0.019926 0.000040 -0.000388 43 H -0.000067 -0.000015 -0.003728 0.003816 -0.000284 0.000096 44 H 0.000001 -0.000153 -0.000252 0.000396 -0.000016 0.000045 45 H 0.044044 0.000306 -0.000644 -0.000514 0.000184 -0.000053 46 H 0.067565 -0.001339 -0.008032 -0.000060 -0.006020 -0.000737 47 H -0.119608 0.000011 0.000010 0.000018 -0.000040 0.000003 48 H -0.129127 0.000085 0.000132 -0.000017 0.000553 0.000062 37 38 39 40 41 42 1 S 0.016062 -0.002666 -0.000545 0.001139 -0.000147 0.004504 2 F -0.000912 -0.000522 0.000874 -0.014434 0.000548 0.000677 3 F -0.000001 -0.000096 0.001013 -0.017732 -0.023215 -0.000098 4 O -0.001719 0.191831 0.017113 -0.000109 0.000101 0.000109 5 N -0.001449 -0.036725 0.004132 -0.001360 -0.003070 -0.112186 6 N -0.004080 -0.012787 0.002816 -0.000131 -0.000078 0.000279 7 N -0.002695 0.016617 -0.017379 -0.001857 -0.000588 -0.000944 8 N 0.000018 0.005282 -0.000721 0.000278 0.000200 -0.057005 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168387 0.164024 -0.065992 0.023350 0.049411 -0.020191 11 C 0.015576 -0.097153 0.054763 0.001165 0.008884 0.006450 12 C 0.022490 -0.144417 0.001268 0.007524 0.025869 0.054447 13 C -0.032659 0.127303 -0.085563 0.059040 -0.004193 -0.027307 14 C 0.429861 0.026244 0.002796 0.005767 -0.000137 -0.000834 15 C 0.114377 0.035805 0.022897 -0.008443 0.005495 -0.000809 16 C -0.002910 0.012520 0.064731 -0.292013 -0.025281 0.016739 17 C -0.024868 0.025198 0.349548 0.046825 -0.003006 -0.005231 18 C -0.016852 -0.051654 0.005541 -0.000738 -0.000275 0.004755 19 C 0.016795 -0.025903 0.100289 0.776625 -0.072812 0.009500 20 C 0.002168 0.020931 -0.168724 -0.041823 0.566167 0.000566 21 C 0.000619 -0.001957 0.008256 -0.001369 -0.000067 0.441871 22 C -0.012143 0.010407 -0.000943 -0.000330 0.000078 -0.001618 23 C -0.006623 0.014846 0.020674 -0.292763 -0.234695 0.004815 24 C -0.004858 -0.008257 -0.000723 -0.000018 -0.000000 -0.000119 25 C -0.000168 -0.009909 0.001858 -0.000012 -0.002107 0.026434 26 C -0.002506 -0.002075 0.000072 -0.000021 -0.000006 0.000130 27 C 0.012432 0.001113 0.000839 0.000047 0.000011 -0.000074 28 C -0.000722 -0.000245 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005093 0.000561 0.000860 0.000009 -0.000001 -0.000040 30 C 0.001259 0.001123 -0.000007 0.000000 0.000002 -0.000022 31 C 0.000302 0.000117 0.000001 0.000000 0.000000 -0.000003 32 H -0.010166 -0.009783 -0.000546 -0.002746 0.001991 0.002306 33 H -0.002016 -0.002876 0.003317 -0.000022 -0.000480 -0.001817 34 H 0.000503 0.006838 -0.003485 -0.000751 0.001046 -0.019926 35 H -0.027880 0.003376 -0.004989 -0.000080 0.000570 0.000040 36 H -0.040293 -0.002701 0.001884 -0.000831 -0.003647 -0.000388 37 H 0.550412 -0.001376 0.001720 0.000235 0.000177 -0.000036 38 H -0.001376 0.430176 -0.009778 -0.000042 0.000613 0.000424 39 H 0.001720 -0.009778 0.489823 0.002292 -0.018941 0.000730 40 H 0.000235 -0.000042 0.002292 0.487794 -0.001887 -0.000281 41 H 0.000177 0.000613 -0.018941 -0.001887 0.487717 -0.000272 42 H -0.000036 0.000424 0.000730 -0.000281 -0.000272 0.470088 43 H -0.000974 0.000108 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001034 0.000089 0.000008 -0.000093 0.000307 45 H 0.000303 0.000020 0.000012 0.000001 -0.000000 0.000009 46 H 0.002226 -0.004994 0.000652 0.000002 -0.000027 0.000040 47 H -0.000029 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000154 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144005 -0.000039 0.045769 0.013321 -0.002815 -0.000703 2 F -0.000056 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000292 -0.000881 0.000023 0.002388 -0.000002 -0.000146 5 N -0.000845 -0.000682 -0.000115 -0.001521 0.000004 -0.000057 6 N -0.011132 0.000101 0.002594 0.038114 -0.000143 -0.001471 7 N 0.000009 -0.063573 0.000059 -0.002366 -0.000003 0.000046 8 N 0.000012 -0.067278 -0.000004 -0.000049 0.000000 0.000000 9 N 0.000019 -0.000000 -0.000597 -0.001139 0.001706 0.002795 10 C 0.008863 0.017981 0.002109 0.011165 0.000093 0.000681 11 C -0.017599 0.001901 -0.000224 -0.007632 0.000128 0.000818 12 C -0.001711 -0.010288 -0.000884 0.005494 0.000008 -0.000735 13 C 0.005392 0.001443 -0.000216 -0.005171 0.000023 0.000126 14 C 0.002312 0.000452 -0.000267 -0.000332 0.000001 0.000812 15 C 0.169742 -0.000184 -0.052975 -0.000356 0.004185 -0.003414 16 C 0.000458 -0.002350 0.000064 -0.006439 -0.000002 0.000083 17 C -0.001786 -0.004550 0.000138 0.005274 -0.000005 -0.000221 18 C -0.186367 0.000278 0.018154 -0.056574 -0.007454 0.003793 19 C -0.000548 0.000164 0.000022 0.000300 0.000000 -0.000002 20 C -0.000156 -0.002530 -0.000004 0.001244 -0.000000 -0.000046 21 C -0.000630 0.026978 0.000040 0.000262 -0.000002 -0.000015 22 C 0.569866 -0.000033 -0.077138 0.012335 0.020514 0.000658 23 C 0.000068 -0.000314 -0.000002 -0.000207 -0.000000 0.000001 24 C -0.040431 0.000139 -0.026863 -0.232300 0.042278 0.094688 25 C -0.000010 0.436225 0.000009 0.000031 0.000001 0.000012 26 C -0.002413 0.000009 0.392895 -0.031793 -0.011118 0.026372 27 C -0.062690 -0.000078 0.004167 0.429689 0.016898 0.021687 28 C -0.015660 0.000006 0.087543 -0.050251 0.257858 0.067658 29 C -0.012600 -0.000091 -0.034570 0.241297 0.068737 0.203977 30 C -0.004887 -0.000006 -0.028044 -0.058157 0.020725 -0.003558 31 C -0.000067 0.000001 0.044044 0.067565 -0.119608 -0.129127 32 H -0.000015 -0.000153 0.000306 -0.001339 0.000011 0.000085 33 H -0.003728 -0.000252 -0.000644 -0.008032 0.000010 0.000132 34 H 0.003816 0.000396 -0.000514 -0.000060 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006020 -0.000040 0.000553 36 H 0.000096 0.000045 -0.000053 -0.000737 0.000003 0.000062 37 H -0.000974 0.000013 0.000303 0.002226 -0.000029 -0.000123 38 H 0.000108 -0.001034 0.000020 -0.004994 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000652 -0.000000 -0.000012 40 H -0.000011 0.000008 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000036 0.000307 0.000009 0.000040 -0.000000 0.000000 43 H 0.422728 -0.000001 -0.020064 0.001412 0.004393 -0.000232 44 H -0.000001 0.463205 0.000000 0.000003 0.000000 0.000002 45 H -0.020064 0.000000 0.563000 -0.007046 -0.031744 0.003682 46 H 0.001412 0.000003 -0.007046 0.547250 0.004008 -0.033962 47 H 0.004393 0.000000 -0.031744 0.004008 0.497635 -0.004292 48 H -0.000232 0.000002 0.003682 -0.033962 -0.004292 0.503689 Mulliken charges: 1 1 S -0.122029 2 F -0.120624 3 F -0.177716 4 O -0.187196 5 N 0.192919 6 N 0.313352 7 N -0.166443 8 N -0.211901 9 N -0.253049 10 C 1.034864 11 C 0.029637 12 C -1.171073 13 C 0.783607 14 C -0.910187 15 C 0.310256 16 C -1.337552 17 C 0.056074 18 C -0.183185 19 C 0.318314 20 C -0.157066 21 C -0.017603 22 C -0.135402 23 C -0.821074 24 C 1.107025 25 C -0.092731 26 C -0.495743 27 C -0.245523 28 C -0.712974 29 C -0.761362 30 C 2.052526 31 C -1.818389 32 H 0.258048 33 H 0.327998 34 H 0.259696 35 H 0.189149 36 H 0.147306 37 H 0.173804 38 H 0.331334 39 H 0.217544 40 H 0.267702 41 H 0.246143 42 H 0.204021 43 H 0.339965 44 H 0.204650 45 H 0.116820 46 H 0.132460 47 H 0.238040 48 H 0.245568 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.122029 2 F -0.120624 3 F -0.177716 4 O 0.144138 5 N 0.192919 6 N 0.313352 7 N -0.166443 8 N -0.211901 9 N -0.253049 10 C 1.034864 11 C 0.287685 12 C -0.583379 13 C 0.783607 14 C -0.399929 15 C 0.310256 16 C -1.337552 17 C 0.273618 18 C -0.183185 19 C 0.586016 20 C 0.089077 21 C 0.186417 22 C 0.204563 23 C -0.821074 24 C 1.107025 25 C 0.111919 26 C -0.378923 27 C -0.113063 28 C -0.474934 29 C -0.515794 30 C 2.052526 31 C -1.818389 Electronic spatial extent (au): = 17595.2709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2800 Y= -3.8450 Z= 5.6710 Tot= 8.6500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.7953 YY= -196.8949 ZZ= -171.3570 XY= -6.3962 XZ= 27.7016 YZ= -6.8326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4462 YY= 15.4542 ZZ= 40.9920 XY= -6.3962 XZ= 27.7016 YZ= -6.8326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -641.5725 YYY= -3.2442 ZZZ= -36.9076 XYY= 20.0644 XXY= -153.4350 XXZ= 242.6788 XZZ= -25.9870 YZZ= 12.8302 YYZ= -38.8879 XYZ= 26.2246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27684.3634 YYYY= -3253.4488 ZZZZ= -1977.3712 XXXY= -948.9000 XXXZ= 1713.7709 YYYX= 369.3347 YYYZ= 2.1122 ZZZX= 50.1923 ZZZY= 136.4103 XXYY= -4128.6087 XXZZ= -3535.1382 YYZZ= -858.9113 XXYZ= 68.4936 YYXZ= 72.9867 ZZXY= -58.5178 N-N= 3.077250242013D+03 E-N=-1.036232322455D+04 KE= 1.789717755863D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001362446 0.000691107 -0.001552304 2 9 -0.000428342 -0.000262053 -0.001301668 3 9 -0.003719682 -0.000605318 -0.000886679 4 8 0.001586550 0.001717609 -0.002198714 5 7 -0.002269904 0.001483294 0.001322283 6 7 0.000947332 0.000503278 -0.002018743 7 7 -0.001083819 0.001695181 0.000478735 8 7 -0.000191596 0.001372312 -0.001257504 9 7 0.001856223 0.000629011 -0.000842469 10 6 -0.001589361 -0.001195771 0.002656411 11 6 -0.000416315 -0.000060668 0.000516030 12 6 0.000188030 -0.001302250 0.000760298 13 6 0.000176914 0.000095938 -0.000643704 14 6 -0.000332214 -0.000125516 0.000428930 15 6 -0.001905333 -0.000981093 0.002690443 16 6 0.000255738 -0.000231348 0.001471002 17 6 0.000621639 0.000019254 0.000391240 18 6 0.000477953 -0.000033754 0.000743196 19 6 -0.000764738 -0.000134793 -0.000113225 20 6 -0.001246824 -0.000025867 -0.000772228 21 6 0.001891438 -0.005091193 0.002611657 22 6 -0.000270801 -0.000284918 0.000054159 23 6 0.005372276 0.000842221 0.001439204 24 6 -0.000843249 -0.000156579 0.000383104 25 6 0.001575277 0.001422001 -0.003411832 26 6 0.000720283 -0.000380943 0.001217849 27 6 0.000580586 0.000212135 -0.000374446 28 6 0.001181420 -0.000173713 0.000978847 29 6 -0.000375259 0.000670465 -0.002221334 30 6 0.000023331 -0.000003479 0.000043571 31 6 -0.003163168 -0.000985467 0.001257796 32 1 0.000452601 0.000102178 -0.000566112 33 1 -0.000441198 0.000385003 0.000547528 34 1 0.000370139 0.000363247 -0.000365176 35 1 -0.000042078 -0.000519923 -0.000438698 36 1 0.000139754 -0.000036733 0.000017022 37 1 -0.000155425 0.000165672 0.000048781 38 1 -0.000869124 -0.000136986 -0.000318836 39 1 -0.000764972 0.000075198 -0.000339988 40 1 0.000111084 -0.000022810 0.000244806 41 1 0.000369829 0.000073166 -0.000258725 42 1 0.000363661 -0.000091517 -0.000077760 43 1 0.000001842 -0.000097827 0.000231691 44 1 0.000056439 0.000066160 -0.000265127 45 1 0.000170490 0.000253094 -0.000304349 46 1 0.000874565 0.000374016 -0.000428043 47 1 -0.000419295 -0.000213308 0.000443133 48 1 -0.000435145 -0.000057710 -0.000020049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372276 RMS 0.001195510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004069868 RMS 0.000743816 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-1.04983137D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10279724 RMS(Int)= 0.00326630 Iteration 2 RMS(Cart)= 0.00608404 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00118 0.00000 -0.00394 -0.00393 3.33465 R2 3.25930 -0.00122 0.00000 -0.00423 -0.00423 3.25507 R3 2.58359 -0.00133 0.00000 -0.00257 -0.00257 2.58102 R4 2.55235 0.00387 0.00000 0.00704 0.00704 2.55939 R5 2.67242 0.00293 0.00000 0.00674 0.00674 2.67916 R6 1.84084 -0.00000 0.00000 -0.00000 -0.00000 1.84084 R7 2.56966 0.00199 0.00000 0.00336 0.00336 2.57302 R8 2.75425 0.00069 0.00000 0.00185 0.00185 2.75610 R9 2.54916 -0.00285 0.00000 -0.00529 -0.00529 2.54386 R10 2.44569 0.00280 0.00000 0.00432 0.00432 2.45001 R11 2.61087 0.00170 0.00000 0.00368 0.00368 2.61455 R12 2.50364 -0.00124 0.00000 -0.00209 -0.00209 2.50155 R13 2.49827 0.00407 0.00000 0.00686 0.00686 2.50513 R14 2.56360 0.00156 0.00000 0.00323 0.00323 2.56682 R15 2.18461 0.00213 0.00000 0.00163 0.00163 2.18625 R16 2.97409 0.00072 0.00000 0.00277 0.00277 2.97687 R17 2.93613 0.00050 0.00000 0.00184 0.00184 2.93797 R18 2.91728 0.00019 0.00000 0.00068 0.00068 2.91795 R19 2.90811 0.00025 0.00000 0.00087 0.00087 2.90898 R20 2.85573 0.00082 0.00000 0.00263 0.00263 2.85836 R21 2.06436 -0.00070 0.00000 -0.00202 -0.00202 2.06234 R22 2.06092 -0.00030 0.00000 -0.00086 -0.00086 2.06006 R23 2.05614 -0.00058 0.00000 -0.00164 -0.00164 2.05451 R24 2.63559 0.00042 0.00000 0.00093 0.00094 2.63653 R25 2.64390 0.00048 0.00000 0.00109 0.00109 2.64499 R26 2.05756 0.00008 0.00000 0.00023 0.00023 2.05779 R27 2.06279 -0.00013 0.00000 -0.00037 -0.00037 2.06243 R28 2.06386 -0.00019 0.00000 -0.00055 -0.00055 2.06331 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00024 2.61679 R30 2.63115 0.00005 0.00000 0.00013 0.00012 2.63128 R31 2.04390 -0.00022 0.00000 -0.00060 -0.00060 2.04329 R32 2.59389 -0.00024 0.00000 -0.00066 -0.00066 2.59323 R33 2.78567 0.00014 0.00000 0.00039 0.00039 2.78606 R34 2.61831 -0.00023 0.00000 -0.00053 -0.00053 2.61778 R35 2.04407 0.00012 0.00000 0.00032 0.00032 2.04439 R36 2.61666 -0.00019 0.00000 -0.00043 -0.00043 2.61623 R37 2.04522 0.00012 0.00000 0.00033 0.00033 2.04555 R38 2.03952 -0.00017 0.00000 -0.00048 -0.00048 2.03904 R39 2.03722 0.00019 0.00000 0.00051 0.00051 2.03773 R40 2.65322 0.00109 0.00000 0.00242 0.00242 2.65564 R41 2.65239 0.00157 0.00000 0.00347 0.00347 2.65585 R42 2.03919 0.00023 0.00000 0.00064 0.00064 2.03983 R43 2.61902 -0.00047 0.00000 -0.00098 -0.00098 2.61804 R44 2.04709 -0.00038 0.00000 -0.00105 -0.00105 2.04603 R45 2.62186 -0.00059 0.00000 -0.00124 -0.00124 2.62062 R46 2.04462 -0.00048 0.00000 -0.00135 -0.00135 2.04327 R47 2.65202 0.00111 0.00000 0.00246 0.00246 2.65448 R48 2.04652 -0.00010 0.00000 -0.00027 -0.00027 2.04625 R49 2.64939 0.00078 0.00000 0.00173 0.00173 2.65112 R50 2.04675 -0.00002 0.00000 -0.00006 -0.00006 2.04669 R51 2.70188 -0.00141 0.00000 -0.00343 -0.00343 2.69846 A1 1.55521 0.00113 0.00000 0.00335 0.00335 1.55856 A2 1.89343 -0.00036 0.00000 -0.00224 -0.00224 1.89119 A3 2.10266 -0.00025 0.00000 -0.00062 -0.00063 2.10203 A4 1.90360 0.00062 0.00000 0.00174 0.00173 1.90533 A5 2.27691 -0.00036 0.00000 -0.00108 -0.00109 2.27582 A6 1.96900 -0.00088 0.00000 -0.00193 -0.00193 1.96707 A7 1.79505 0.00179 0.00000 0.00617 0.00617 1.80122 A8 1.79622 0.00143 0.00000 0.00797 0.00796 1.80418 A9 1.87065 0.00088 0.00000 0.00745 0.00746 1.87810 A10 1.90324 -0.00036 0.00000 -0.00244 -0.00245 1.90079 A11 1.92677 -0.00053 0.00000 -0.00554 -0.00554 1.92123 A12 1.92234 -0.00027 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00035 0.00000 -0.00173 -0.00172 1.90201 A14 1.93604 0.00063 0.00000 0.00223 0.00222 1.93826 A15 1.94475 0.00035 0.00000 0.00500 0.00495 1.94970 A16 1.97876 0.00027 0.00000 0.00631 0.00627 1.98503 A17 1.85505 -0.00019 0.00000 -0.00435 -0.00433 1.85072 A18 1.91929 -0.00006 0.00000 0.00358 0.00352 1.92280 A19 1.89576 -0.00041 0.00000 -0.00903 -0.00902 1.88674 A20 1.86573 -0.00003 0.00000 -0.00297 -0.00295 1.86279 A21 1.96147 -0.00034 0.00000 -0.00116 -0.00117 1.96030 A22 1.88892 -0.00057 0.00000 -0.00754 -0.00754 1.88138 A23 1.87384 0.00035 0.00000 0.00386 0.00386 1.87770 A24 1.89014 0.00065 0.00000 0.00372 0.00371 1.89385 A25 1.94382 0.00017 0.00000 0.00350 0.00349 1.94731 A26 1.90439 -0.00029 0.00000 -0.00285 -0.00286 1.90154 A27 2.15451 -0.00025 0.00000 -0.00114 -0.00114 2.15337 A28 2.10633 0.00031 0.00000 0.00112 0.00111 2.10744 A29 2.02225 -0.00006 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00104 0.00000 0.00744 0.00744 1.93231 A31 1.93360 -0.00007 0.00000 -0.00076 -0.00076 1.93284 A32 1.91642 -0.00033 0.00000 -0.00267 -0.00267 1.91375 A33 1.90156 -0.00039 0.00000 -0.00129 -0.00130 1.90027 A34 1.89690 -0.00028 0.00000 -0.00104 -0.00103 1.89587 A35 1.88973 -0.00000 0.00000 -0.00187 -0.00187 1.88786 A36 1.97713 -0.00051 0.00000 -0.00131 -0.00132 1.97581 A37 2.10382 -0.00029 0.00000 -0.00165 -0.00167 2.10215 A38 2.20181 0.00080 0.00000 0.00269 0.00267 2.20448 A39 2.08437 0.00017 0.00000 0.00063 0.00061 2.08499 A40 2.03276 -0.00013 0.00000 -0.00058 -0.00060 2.03216 A41 2.16605 -0.00003 0.00000 -0.00003 -0.00004 2.16601 A42 2.13520 0.00011 0.00000 0.00070 0.00070 2.13590 A43 2.05721 0.00076 0.00000 0.00471 0.00471 2.06192 A44 2.09073 -0.00087 0.00000 -0.00537 -0.00538 2.08536 A45 1.99547 0.00016 0.00000 0.00066 0.00066 1.99612 A46 2.07692 0.00176 0.00000 0.00700 0.00700 2.08392 A47 2.21079 -0.00192 0.00000 -0.00765 -0.00765 2.20314 A48 2.04518 -0.00033 0.00000 -0.00154 -0.00153 2.04365 A49 2.11382 -0.00008 0.00000 -0.00077 -0.00077 2.11305 A50 2.12418 0.00041 0.00000 0.00231 0.00230 2.12648 A51 2.06758 -0.00056 0.00000 -0.00248 -0.00248 2.06510 A52 2.12107 -0.00017 0.00000 -0.00155 -0.00155 2.11953 A53 2.09453 0.00073 0.00000 0.00402 0.00402 2.09856 A54 1.92894 -0.00151 0.00000 -0.00618 -0.00619 1.92275 A55 2.14657 0.00045 0.00000 0.00121 0.00121 2.14778 A56 2.20766 0.00106 0.00000 0.00498 0.00498 2.21264 A57 1.92792 0.00010 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00022 0.00000 -0.00067 -0.00067 2.10296 A59 2.25162 0.00012 0.00000 0.00142 0.00142 2.25304 A60 2.06792 -0.00028 0.00000 -0.00108 -0.00108 2.06684 A61 2.08516 -0.00058 0.00000 -0.00227 -0.00227 2.08289 A62 2.13010 0.00086 0.00000 0.00336 0.00336 2.13345 A63 2.12608 -0.00163 0.00000 -0.00654 -0.00654 2.11955 A64 2.08879 0.00156 0.00000 0.00618 0.00618 2.09498 A65 2.06831 0.00007 0.00000 0.00036 0.00035 2.06866 A66 2.00094 -0.00232 0.00000 -0.00969 -0.00969 1.99125 A67 2.12537 0.00101 0.00000 0.00392 0.00393 2.12929 A68 2.15687 0.00131 0.00000 0.00576 0.00576 2.16263 A69 2.11223 -0.00009 0.00000 -0.00026 -0.00026 2.11196 A70 2.09953 0.00023 0.00000 0.00129 0.00129 2.10082 A71 2.07139 -0.00014 0.00000 -0.00101 -0.00101 2.07037 A72 2.10947 0.00037 0.00000 0.00178 0.00178 2.11125 A73 2.07340 0.00076 0.00000 0.00496 0.00496 2.07836 A74 2.10031 -0.00113 0.00000 -0.00674 -0.00674 2.09358 A75 2.09489 -0.00058 0.00000 -0.00248 -0.00248 2.09241 A76 2.10004 -0.00037 0.00000 -0.00283 -0.00283 2.09721 A77 2.08825 0.00095 0.00000 0.00531 0.00531 2.09356 A78 2.09716 -0.00102 0.00000 -0.00448 -0.00448 2.09268 A79 2.09830 0.00006 0.00000 -0.00054 -0.00054 2.09776 A80 2.08772 0.00096 0.00000 0.00503 0.00503 2.09275 A81 2.08429 0.00125 0.00000 0.00510 0.00510 2.08939 A82 2.09760 -0.00039 0.00000 -0.00163 -0.00163 2.09597 A83 2.10129 -0.00086 0.00000 -0.00347 -0.00347 2.09782 A84 3.14024 0.00004 0.00000 0.00244 0.00244 3.14267 A85 3.14117 -0.00001 0.00000 -0.00074 -0.00074 3.14042 D1 0.00873 -0.00004 0.00000 -0.00124 -0.00124 0.00749 D2 3.12069 -0.00014 0.00000 -0.01038 -0.01036 3.11033 D3 -0.00681 0.00007 0.00000 0.00345 0.00346 -0.00335 D4 3.13155 0.00003 0.00000 0.00168 0.00168 3.13322 D5 -2.73815 -0.00059 0.00000 -0.03436 -0.03437 -2.77252 D6 -0.65750 -0.00061 0.00000 -0.03125 -0.03125 -0.68875 D7 1.47368 -0.00040 0.00000 -0.03363 -0.03361 1.44007 D8 3.13525 -0.00001 0.00000 0.00069 0.00066 3.13592 D9 -0.00072 -0.00012 0.00000 -0.00600 -0.00603 -0.00675 D10 -1.02239 -0.00006 0.00000 -0.00053 -0.00053 -1.02292 D11 1.06404 0.00017 0.00000 -0.00160 -0.00159 1.06245 D12 3.11753 -0.00029 0.00000 -0.00685 -0.00685 3.11068 D13 2.11223 0.00008 0.00000 0.00779 0.00779 2.12001 D14 -2.08453 0.00031 0.00000 0.00672 0.00673 -2.07781 D15 -0.03105 -0.00014 0.00000 0.00147 0.00146 -0.02958 D16 -0.00305 0.00014 0.00000 0.00647 0.00645 0.00340 D17 -3.13993 0.00016 0.00000 0.00699 0.00698 -3.13295 D18 -3.13828 0.00001 0.00000 -0.00111 -0.00113 -3.13941 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00134 -0.00135 -0.00945 D21 -3.11808 0.00013 0.00000 0.00850 0.00851 -3.10958 D22 0.00273 0.00006 0.00000 0.00419 0.00419 0.00692 D23 -3.13428 0.00000 0.00000 0.00028 0.00025 -3.13402 D24 0.00430 0.00007 0.00000 0.00380 0.00379 0.00809 D25 3.14113 0.00009 0.00000 0.00378 0.00378 -3.13828 D26 0.00529 -0.00008 0.00000 -0.00383 -0.00384 0.00145 D27 -3.14122 -0.00010 0.00000 -0.00439 -0.00440 3.13756 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00617 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00039 0.00000 -0.06393 -0.06393 -0.93984 D31 1.30047 0.00003 0.00000 -0.05025 -0.05023 1.25023 D32 -2.93822 0.00003 0.00000 -0.05316 -0.05316 -2.99138 D33 -2.94422 -0.00032 0.00000 -0.06546 -0.06547 -3.00970 D34 -0.76785 0.00010 0.00000 -0.05178 -0.05177 -0.81963 D35 1.27665 0.00009 0.00000 -0.05469 -0.05470 1.22195 D36 1.21029 -0.00070 0.00000 -0.06722 -0.06723 1.14306 D37 -2.89652 -0.00028 0.00000 -0.05355 -0.05353 -2.95005 D38 -0.85202 -0.00029 0.00000 -0.05645 -0.05646 -0.90848 D39 1.15626 -0.00089 0.00000 -0.07786 -0.07787 1.07839 D40 -0.92946 -0.00041 0.00000 -0.07023 -0.07022 -0.99968 D41 -3.02357 -0.00057 0.00000 -0.07122 -0.07122 -3.09479 D42 -3.07873 -0.00020 0.00000 -0.07017 -0.07017 3.13428 D43 1.11874 0.00028 0.00000 -0.06253 -0.06253 1.05621 D44 -0.97537 0.00013 0.00000 -0.06353 -0.06353 -1.03890 D45 -0.96931 -0.00040 0.00000 -0.07076 -0.07076 -1.04007 D46 -3.05503 0.00008 0.00000 -0.06312 -0.06312 -3.11814 D47 1.13405 -0.00008 0.00000 -0.06412 -0.06412 1.06993 D48 -3.07895 -0.00010 0.00000 -0.11521 -0.11520 3.08904 D49 0.07866 -0.00005 0.00000 -0.11189 -0.11188 -0.03322 D50 1.15317 -0.00065 0.00000 -0.12000 -0.12001 1.03317 D51 -1.97241 -0.00060 0.00000 -0.11668 -0.11669 -2.08909 D52 -0.96720 -0.00049 0.00000 -0.12052 -0.12052 -1.08771 D53 2.19041 -0.00044 0.00000 -0.11719 -0.11720 2.07321 D54 1.12500 0.00033 0.00000 0.01366 0.01367 1.13867 D55 -0.98177 0.00017 0.00000 0.01086 0.01086 -0.97091 D56 -3.06828 0.00042 0.00000 0.01535 0.01536 -3.05292 D57 -1.08433 -0.00025 0.00000 -0.00102 -0.00102 -1.08535 D58 3.09208 -0.00041 0.00000 -0.00382 -0.00383 3.08825 D59 1.00557 -0.00015 0.00000 0.00067 0.00067 1.00624 D60 -3.12050 0.00005 0.00000 0.00574 0.00574 -3.11476 D61 1.05591 -0.00011 0.00000 0.00294 0.00293 1.05885 D62 -1.03060 0.00015 0.00000 0.00743 0.00743 -1.02317 D63 1.92568 -0.00017 0.00000 -0.00020 -0.00021 1.92547 D64 -1.24964 -0.00031 0.00000 -0.01069 -0.01070 -1.26034 D65 -2.16744 0.00046 0.00000 0.01401 0.01402 -2.15342 D66 0.94043 0.00032 0.00000 0.00352 0.00353 0.94396 D67 -0.11256 -0.00007 0.00000 0.00348 0.00348 -0.10908 D68 2.99531 -0.00021 0.00000 -0.00700 -0.00701 2.98831 D69 0.01345 -0.00024 0.00000 -0.00982 -0.00982 0.00363 D70 -3.13028 -0.00001 0.00000 0.00009 0.00009 -3.13020 D71 3.13974 -0.00029 0.00000 -0.01298 -0.01298 3.12676 D72 -0.00400 -0.00006 0.00000 -0.00307 -0.00307 -0.00707 D73 3.13012 0.00003 0.00000 0.00093 0.00093 3.13106 D74 -0.00183 -0.00008 0.00000 -0.00447 -0.00449 -0.00631 D75 0.00338 0.00008 0.00000 0.00402 0.00403 0.00741 D76 -3.12857 -0.00004 0.00000 -0.00138 -0.00140 -3.12996 D77 -3.14152 0.00023 0.00000 0.00993 0.00993 -3.13159 D78 0.00101 0.00019 0.00000 0.00808 0.00808 0.00910 D79 0.00216 0.00000 0.00000 0.00029 0.00029 0.00245 D80 -3.13849 -0.00004 0.00000 -0.00156 -0.00156 -3.14005 D81 -0.00106 -0.00004 0.00000 -0.00221 -0.00221 -0.00327 D82 -3.14135 -0.00003 0.00000 -0.00154 -0.00154 3.14030 D83 3.13071 0.00008 0.00000 0.00335 0.00333 3.13405 D84 -0.00958 0.00009 0.00000 0.00402 0.00400 -0.00557 D85 0.00398 -0.00009 0.00000 -0.00504 -0.00504 -0.00107 D86 -3.13403 -0.00005 0.00000 -0.00307 -0.00306 -3.13709 D87 3.14056 -0.00002 0.00000 -0.00073 -0.00074 3.13982 D88 0.00256 0.00002 0.00000 0.00125 0.00124 0.00380 D89 -3.02069 -0.00001 0.00000 -0.00099 -0.00099 -3.02168 D90 0.12211 0.00001 0.00000 -0.00033 -0.00033 0.12178 D91 0.12611 -0.00008 0.00000 -0.00547 -0.00547 0.12064 D92 -3.01427 -0.00006 0.00000 -0.00480 -0.00480 -3.01907 D93 3.14139 0.00002 0.00000 0.00073 0.00073 -3.14107 D94 0.00047 0.00004 0.00000 0.00177 0.00177 0.00224 D95 -0.00115 0.00006 0.00000 0.00259 0.00259 0.00143 D96 3.14112 0.00008 0.00000 0.00363 0.00363 -3.13844 D97 3.14129 0.00000 0.00000 0.00021 0.00021 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00085 -0.00085 -0.00183 D99 -0.00158 -0.00001 0.00000 -0.00046 -0.00046 -0.00204 D100 3.13933 -0.00003 0.00000 -0.00151 -0.00152 3.13781 D101 -3.13491 -0.00001 0.00000 -0.00019 -0.00019 -3.13510 D102 0.01606 -0.00005 0.00000 -0.00223 -0.00223 0.01383 D103 0.00549 -0.00002 0.00000 -0.00084 -0.00084 0.00465 D104 -3.12673 -0.00006 0.00000 -0.00288 -0.00288 -3.12961 D105 3.13560 0.00001 0.00000 0.00066 0.00066 3.13626 D106 -0.00550 0.00003 0.00000 0.00131 0.00131 -0.00419 D107 -0.00483 0.00003 0.00000 0.00131 0.00131 -0.00352 D108 3.13726 0.00004 0.00000 0.00196 0.00196 3.13922 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00091 -0.00091 -3.14041 D111 3.12978 0.00005 0.00000 0.00200 0.00199 3.13178 D112 -0.00714 0.00002 0.00000 0.00111 0.00111 -0.00603 D113 0.00127 -0.00002 0.00000 -0.00092 -0.00092 0.00036 D114 -3.13979 0.00000 0.00000 0.00020 0.00020 -3.13960 D115 -3.14082 -0.00004 0.00000 -0.00157 -0.00157 3.14079 D116 0.00130 -0.00001 0.00000 -0.00046 -0.00046 0.00084 D117 -0.00108 0.00001 0.00000 0.00043 0.00043 -0.00065 D118 -3.14122 -0.00002 0.00000 -0.00076 -0.00076 3.14120 D119 3.13587 0.00003 0.00000 0.00129 0.00129 3.13717 D120 -0.00427 0.00000 0.00000 0.00010 0.00010 -0.00416 D121 0.00173 0.00000 0.00000 0.00003 0.00004 0.00176 D122 -3.14132 0.00003 0.00000 0.00123 0.00123 -3.14009 D123 -3.14039 -0.00002 0.00000 -0.00108 -0.00108 -3.14146 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.004070 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.630558 0.001800 NO RMS Displacement 0.103848 0.001200 NO Predicted change in Energy=-6.098083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757264 -1.683574 2.585611 2 9 0 -3.553564 -1.371515 1.700720 3 9 0 -7.046543 -1.281247 -1.429967 4 8 0 -0.939259 0.310608 -1.271830 5 7 0 -2.118347 2.108726 0.697720 6 7 0 1.548851 -1.005597 0.237960 7 7 0 -1.712218 2.820045 -0.389934 8 7 0 -3.376535 3.902079 0.670468 9 7 0 8.689586 0.921289 -1.651168 10 6 0 -1.606573 -0.197978 -0.129005 11 6 0 -0.899986 -1.546869 0.274437 12 6 0 -1.486709 0.835788 1.026014 13 6 0 -3.086059 -0.486681 -0.463758 14 6 0 -0.832812 -2.530307 -0.907930 15 6 0 0.475615 -1.357839 0.874338 16 6 0 -3.982230 -1.052033 0.443884 17 6 0 -3.599974 -0.206251 -1.735107 18 6 0 2.663242 -0.956613 1.056478 19 6 0 -5.307993 -1.329196 0.155706 20 6 0 -4.924779 -0.464219 -2.077389 21 6 0 -3.110812 2.775344 1.316401 22 6 0 2.420577 -1.294486 2.364187 23 6 0 -5.754070 -1.021850 -1.119256 24 6 0 3.964001 -0.562410 0.485297 25 6 0 -2.500177 3.883505 -0.367145 26 6 0 5.147779 -0.634676 1.239168 27 6 0 4.039293 -0.099959 -0.839719 28 6 0 6.364224 -0.254686 0.695825 29 6 0 5.251604 0.281820 -1.394416 30 6 0 6.425024 0.208160 -0.629026 31 6 0 7.676442 0.601398 -1.193288 32 1 0 -1.523018 -1.992931 1.051539 33 1 0 -0.429524 1.026479 1.211468 34 1 0 -1.944910 0.468032 1.940786 35 1 0 -0.196890 -2.137603 -1.699867 36 1 0 -1.828844 -2.715288 -1.313928 37 1 0 -0.420597 -3.483199 -0.569954 38 1 0 -1.120068 1.265859 -1.332891 39 1 0 -2.933992 0.222518 -2.471149 40 1 0 -5.960980 -1.767524 0.898584 41 1 0 -5.306638 -0.240137 -3.065159 42 1 0 -3.593317 2.414742 2.211625 43 1 0 3.106692 -1.332414 3.195203 44 1 0 -2.434395 4.660256 -1.113806 45 1 0 5.125866 -0.997031 2.259212 46 1 0 3.134294 -0.042824 -1.428630 47 1 0 7.268149 -0.317003 1.288749 48 1 0 5.294909 0.638109 -2.416281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411763 0.000000 3 F 8.785565 4.691509 0.000000 4 O 4.662060 4.301184 6.313314 0.000000 5 N 5.120041 3.895887 6.348707 2.915922 0.000000 6 N 2.568605 5.320546 8.760067 3.194144 4.833087 7 N 5.935891 5.032948 6.808619 2.769924 1.361582 8 N 7.208023 5.376203 6.689369 4.755156 2.190866 9 N 9.362550 12.899102 15.891062 9.655645 11.123790 10 C 3.894080 2.918194 5.697302 1.417751 2.503252 11 C 2.847226 3.017700 6.384021 2.417169 3.876461 12 C 3.716846 3.098274 6.436259 2.419835 1.458463 13 C 5.049984 2.384629 4.153351 2.428457 3.003604 14 C 3.930665 3.943392 6.359491 2.866104 5.074578 15 C 1.764621 4.113074 7.867563 3.064574 4.333232 16 C 5.239145 1.365818 3.599149 3.749685 3.678164 17 C 6.311626 3.628347 3.623198 2.749759 3.670556 18 C 2.549406 6.263854 10.028346 4.472681 5.691098 19 C 6.543498 2.338136 2.353554 4.879821 4.720903 20 C 7.450906 4.120379 2.364017 4.139281 4.711404 21 C 6.037786 4.188099 6.283983 4.182046 1.346155 22 C 1.722507 6.011363 10.199125 5.204368 5.912766 23 C 7.520730 3.593988 1.354369 4.998112 5.130339 24 C 3.993932 7.658047 11.198976 5.281251 6.646431 25 C 7.093805 5.744644 6.962306 4.002564 2.104655 26 C 4.710597 8.744675 12.499754 6.652121 7.785629 27 C 5.001244 8.106921 11.164211 5.014106 6.720010 28 C 6.086954 10.030934 13.616956 7.584991 8.805665 29 C 6.316841 9.478627 12.397131 6.192143 7.875963 30 C 6.784988 10.367995 13.577296 7.392994 8.852209 31 C 8.208301 11.763533 14.844752 8.620964 10.088897 32 H 2.765640 2.220520 6.097024 3.323418 4.159711 33 H 3.262073 3.968547 7.489174 2.634212 2.070585 34 H 3.513823 2.455470 6.359923 3.370017 2.065713 35 H 4.413828 4.839230 6.908252 2.593851 5.241348 36 H 4.791534 3.724042 5.412423 3.154232 5.234659 37 H 3.818848 4.408021 7.035011 3.892892 5.979881 38 H 5.251495 4.698984 6.451379 0.974128 2.414615 39 H 6.544417 4.508803 4.500938 2.329182 3.776875 40 H 6.927330 2.568247 2.614779 5.852094 5.461821 41 H 8.413419 5.202585 2.604810 4.753246 5.462748 42 H 5.988624 3.820779 6.232680 4.858587 2.135672 43 H 2.452494 6.825981 11.157195 6.246889 6.736461 44 H 8.007281 6.749545 7.528168 4.602156 3.145125 45 H 4.434249 8.705438 12.722357 7.138901 8.035086 46 H 4.945348 7.502379 10.255883 4.091862 6.061416 47 H 6.777979 10.880772 14.602452 8.620441 9.712867 48 H 7.141385 9.964124 12.528695 6.346801 8.174111 6 7 8 9 10 6 N 0.000000 7 N 5.066001 0.000000 8 N 6.966476 2.250601 0.000000 9 N 7.633596 10.648639 12.643828 0.000000 10 C 3.277745 3.031123 4.536782 10.468076 0.000000 11 C 2.508208 4.491219 5.998431 10.087599 1.575290 12 C 3.636806 2.448069 3.619392 10.522908 1.554705 13 C 4.716363 3.581526 4.542253 11.918815 1.544115 14 C 3.051250 5.446829 7.094889 10.155885 2.577826 15 C 1.296491 4.882592 6.522833 8.890553 2.586015 16 C 5.535108 4.565216 4.996142 12.994543 2.588698 17 C 5.571566 3.812031 4.766035 12.341462 2.559938 18 C 1.383560 5.958180 7.761108 6.868384 4.495799 19 C 6.864969 5.517565 5.600156 14.292015 3.880879 20 C 6.896507 4.894327 5.386309 13.691319 3.857146 21 C 6.096804 2.206727 1.325658 12.308265 3.632159 22 C 2.316076 6.449383 7.967401 7.767445 4.861715 23 C 7.427985 5.623934 5.753334 14.583481 4.342936 24 C 2.467902 6.665320 8.593569 5.394163 5.616179 25 C 6.376842 1.323762 1.358304 11.646211 4.184943 26 C 3.753969 7.851665 9.673133 4.829023 6.905351 27 C 2.860747 6.465958 8.561044 4.829764 5.691267 28 C 4.895030 8.709866 10.590644 3.506936 8.013561 29 C 4.246465 7.479732 9.582004 3.506361 6.990426 30 C 5.099209 8.549492 10.554823 2.584873 8.057389 31 C 6.494480 9.680636 11.684878 1.156912 9.377956 32 H 3.327630 5.027761 6.191275 10.958767 2.150005 33 H 2.998503 2.725193 4.152907 9.558448 2.163702 34 H 4.156629 3.319392 3.931404 11.233881 2.200471 35 H 2.843277 5.347001 7.225399 9.398332 2.866524 36 H 4.091482 5.613135 7.079741 11.134442 2.791111 37 H 3.266491 6.436736 8.050997 10.176639 3.520462 38 H 3.840601 1.911885 4.006838 9.820862 1.956745 39 H 5.379909 3.545608 4.858475 11.673398 2.724794 40 H 7.577237 6.384203 6.235045 15.111917 4.741337 41 H 7.648154 5.425993 5.902386 14.115331 4.723692 42 H 6.483516 3.235880 2.152750 12.962303 4.031378 43 H 3.358417 7.301919 8.706689 7.728855 5.878109 44 H 7.056586 2.105209 2.155480 11.747833 5.025690 45 H 4.108597 8.267251 9.940634 5.627710 7.188031 46 H 2.493608 5.723949 7.896795 5.642721 4.918223 47 H 5.855654 9.659505 11.467006 3.492415 8.988041 48 H 4.876445 7.613591 9.766037 3.491335 7.318547 11 12 13 14 15 11 C 0.000000 12 C 2.566353 0.000000 13 C 2.539261 2.554656 0.000000 14 C 1.539368 3.936790 3.074218 0.000000 15 C 1.512577 2.947154 3.903196 2.502627 0.000000 16 C 3.126308 3.182823 1.395191 3.732496 4.489007 17 C 3.622908 3.629810 1.399671 3.707107 4.974513 18 C 3.695481 4.520589 5.965435 4.307877 2.231562 19 C 4.414975 4.477365 2.455719 4.754075 5.828153 20 C 4.785621 4.810556 2.446466 4.730808 6.218962 21 C 4.965377 2.546353 3.716233 6.187638 5.490089 22 C 3.931525 4.647113 6.242825 4.776876 2.450825 23 C 5.077416 5.124779 2.798993 5.151590 6.549524 24 C 4.967091 5.653103 7.114056 5.368717 3.599014 25 C 5.697474 3.500942 4.410343 6.649026 6.153723 26 C 6.191790 6.798834 8.409397 6.631058 4.741855 27 C 5.266058 5.907054 7.145736 5.445058 4.149706 28 C 7.390267 7.933178 9.523986 7.716723 5.993708 29 C 6.631080 7.181241 8.424568 6.720480 5.535865 30 C 7.586313 8.107318 9.537863 7.762292 6.333082 31 C 8.962387 9.430990 10.841935 9.071737 7.743746 32 H 1.091342 2.829067 2.647265 2.145851 2.104584 33 H 2.778755 1.090136 3.486146 4.159954 2.572528 34 H 2.815744 1.087198 2.827637 4.282754 3.214040 35 H 2.177427 4.234987 3.549762 1.088935 2.772513 36 H 2.179652 4.266442 2.696307 1.091390 3.455677 37 H 2.166144 4.726241 4.011868 1.091857 2.721457 38 H 3.247057 2.425659 2.773430 3.830664 3.781779 39 H 3.847877 3.834173 2.134411 3.799560 5.031424 40 H 5.104107 5.178085 3.429534 5.490303 6.449665 41 H 5.681464 5.699752 3.429146 5.469336 7.085431 42 H 5.167311 2.887311 3.979101 6.465719 5.707619 43 H 4.962896 5.523207 7.242474 5.812946 3.508508 44 H 6.542937 4.483692 5.228593 7.369643 6.974119 45 H 6.368088 6.971811 8.666645 6.920084 4.865480 46 H 4.630119 5.305743 6.310371 4.711330 3.755196 47 H 8.322249 8.834336 10.502843 8.680420 6.884301 48 H 7.098649 7.607814 8.678603 7.061371 6.167462 16 17 18 19 20 16 C 0.000000 17 C 2.368432 0.000000 18 C 6.674329 6.898106 0.000000 19 C 1.384743 2.784513 8.030615 0.000000 20 C 2.755130 1.392412 8.224453 2.425232 0.000000 21 C 4.021128 4.294286 6.880026 4.798131 5.030214 22 C 6.688967 7.364476 1.372278 8.037996 8.623873 23 C 2.362992 2.384241 8.694205 1.385270 1.384448 24 C 7.961409 7.891183 1.474320 9.309482 9.251346 25 C 5.216684 4.450504 7.219027 5.943859 5.263680 26 C 9.174079 9.249489 2.511961 10.534677 10.605896 27 C 8.179175 7.692296 2.494582 9.480171 9.056439 28 C 10.380190 10.256560 3.784183 11.734008 11.626530 29 C 9.509058 8.871568 3.773621 10.793671 10.226524 30 C 10.538034 10.094342 4.283530 11.859298 11.461582 31 C 11.888599 11.318278 5.711482 13.196307 12.677063 32 H 2.702269 3.907860 4.312626 3.945769 4.868175 33 H 4.187017 4.500409 3.677210 5.519356 5.765941 34 H 2.949913 4.087308 4.903741 4.210329 5.088657 35 H 4.483629 3.913099 4.143975 5.497276 5.029480 36 H 3.239350 3.099929 5.374997 4.023127 3.903203 37 H 4.429860 4.712155 4.305691 5.390078 5.627988 38 H 4.089196 2.911841 4.996189 5.146742 4.245382 39 H 3.349732 1.081264 6.720382 3.865756 2.142402 40 H 2.152703 3.866297 8.663700 1.081846 3.410093 41 H 3.837527 2.163998 9.001123 3.400004 1.082460 42 H 3.910843 4.737758 7.200342 4.602607 5.334496 43 H 7.609282 8.399736 2.216307 8.946813 9.646684 44 H 6.119839 5.042566 7.889566 6.763339 5.778472 45 H 9.287402 9.629133 2.740934 10.648966 10.959263 46 H 7.427632 6.743219 2.689361 8.685452 8.096117 47 H 11.305976 11.281492 4.654914 12.667583 12.649903 48 H 9.854057 8.960798 4.639922 11.086340 10.284552 21 22 23 24 25 21 C 0.000000 22 C 6.946772 0.000000 23 C 5.228567 8.890082 0.000000 24 C 7.866659 2.539354 9.860354 0.000000 25 C 2.105997 7.647587 5.934307 7.891668 0.000000 26 C 8.935241 3.023020 11.160752 1.405302 9.026929 27 C 8.002514 3.783141 9.840629 1.405418 7.671765 28 C 9.967071 4.406469 12.277463 2.429009 9.840332 29 C 9.137625 4.962515 11.086033 2.429808 8.609154 30 C 10.065153 5.220428 12.250860 2.809293 9.655877 31 C 11.286693 6.623755 13.528454 4.237253 10.724659 32 H 5.032662 4.214595 4.853571 5.698631 6.123725 33 H 3.202944 3.852105 6.162687 4.728103 3.865518 34 H 2.659487 4.726861 5.108160 6.172154 4.159366 35 H 6.459556 4.906987 5.697742 4.956732 6.582935 36 H 6.221665 5.796964 4.279372 6.436548 6.700087 37 H 7.068589 4.633780 5.899653 5.373013 7.657292 38 H 3.641478 5.723629 5.172352 5.700538 3.112787 39 H 4.570965 7.372462 3.365844 7.545794 4.244745 40 H 5.379189 8.521869 2.161139 10.006415 6.746359 41 H 5.754376 9.502595 2.144251 9.932490 5.670973 42 H 1.079014 7.067430 5.251074 8.304017 3.162638 43 H 7.685111 1.078322 9.860228 2.944737 8.445894 44 H 3.149022 8.433631 6.580774 8.412660 1.079431 45 H 9.108379 2.723617 11.392439 2.164624 9.427297 46 H 7.380963 4.057279 8.947470 2.149767 6.949107 47 H 10.829876 5.060731 13.261730 3.409274 10.761341 48 H 9.442290 5.903354 11.248008 3.410531 8.688782 26 27 28 29 30 26 C 0.000000 27 C 2.415872 0.000000 28 C 1.385407 2.790545 0.000000 29 C 2.790432 1.386774 2.427935 0.000000 30 C 2.414928 2.414755 1.404690 1.402912 0.000000 31 C 3.720062 3.720990 2.454291 2.454062 1.427962 32 H 6.810257 6.172479 8.084344 7.553323 8.416678 33 H 5.819494 5.044458 6.932697 6.294471 7.144361 34 H 7.212106 6.623028 8.432909 7.933981 8.759410 35 H 6.281895 4.778817 7.234150 5.969337 7.106268 36 H 7.714955 6.442038 8.787493 7.689075 8.783051 37 H 6.511054 5.604437 7.619665 6.857767 7.777670 38 H 7.036578 5.359821 7.902049 6.447505 7.651311 39 H 8.933995 7.168840 9.834342 8.256322 9.538596 40 H 11.171565 10.286298 12.419357 11.626680 12.635268 41 H 11.312725 9.608260 12.261902 10.702350 11.990313 42 H 9.308673 8.595997 10.419987 9.787008 10.644504 43 H 2.911863 4.320797 4.244986 5.317048 5.292393 44 H 9.542649 8.040112 10.239488 8.850086 9.927008 45 H 1.082714 3.404226 2.128094 3.873018 3.388542 46 H 3.394342 1.081251 3.871775 2.142327 3.395771 47 H 2.144607 3.873370 1.082831 3.409460 2.159749 48 H 3.873492 2.146361 3.409652 1.083064 2.157846 31 32 33 34 35 31 C 0.000000 32 H 9.818343 0.000000 33 H 8.465827 3.215297 0.000000 34 H 10.119813 2.650489 1.772050 0.000000 35 H 8.351533 3.057742 4.305973 4.806169 0.000000 36 H 10.068040 2.492141 4.726155 4.554137 1.773681 37 H 9.090353 2.462818 4.848787 4.923370 1.771265 38 H 8.822674 4.058028 2.647248 3.468985 3.545488 39 H 10.693820 4.394132 4.525526 4.528105 3.695507 40 H 13.998821 4.446314 6.204945 4.713036 6.333533 41 H 13.144293 5.859631 6.609092 6.071425 5.619068 42 H 11.911722 5.005948 3.596829 2.565206 6.896328 43 H 6.624281 5.144491 4.690885 5.507617 5.960176 44 H 10.895396 7.055793 4.757178 5.210073 7.180583 45 H 4.580412 6.830662 6.004558 7.227979 6.731043 46 H 4.593638 5.625363 4.562272 6.116555 3.944421 47 H 2.677811 8.952632 7.814415 9.269406 8.244587 48 H 2.677453 8.089022 6.788265 8.451505 6.194973 36 37 38 39 40 36 H 0.000000 37 H 1.768147 0.000000 38 H 4.043793 4.860544 0.000000 39 H 3.345328 4.864570 2.382124 0.000000 40 H 4.782051 5.982974 6.133133 4.947527 0.000000 41 H 4.613917 6.373138 4.774531 2.489246 4.297946 42 H 6.469939 7.251830 4.472191 5.212383 4.982093 43 H 6.826721 5.589638 6.717154 8.427053 9.364104 44 H 7.403066 8.406367 3.646558 4.667493 7.602819 45 H 8.005481 6.704361 7.552189 9.424698 11.196567 46 H 5.638082 5.021031 4.452125 6.162901 9.545393 47 H 9.761198 8.520352 8.929761 10.886303 13.314131 48 H 7.950366 7.284307 6.536034 8.239572 11.977915 41 42 43 44 45 41 H 0.000000 42 H 6.150472 0.000000 43 H 10.543686 7.739427 0.000000 44 H 6.005948 4.176592 9.229480 0.000000 45 H 11.737076 9.363045 2.250694 10.026948 0.000000 46 H 8.600378 8.034416 4.800379 7.295778 4.298493 47 H 13.307430 11.237686 4.688641 11.166232 2.448186 48 H 10.657634 10.177157 6.337193 8.810009 4.956057 46 47 48 46 H 0.000000 47 H 4.954602 0.000000 48 H 2.471312 4.305016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2650940 0.0620519 0.0586526 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3070.8893545146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.014774 -0.016067 -0.014678 Rot= 0.999999 0.000882 0.000289 -0.001051 Ang= 0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1651 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3187 601. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82472248 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000234389 -0.000024695 -0.000543854 2 9 -0.001093088 0.001690171 0.000112719 3 9 -0.001518729 -0.000328293 -0.000370552 4 8 0.000814399 -0.003031541 -0.000125519 5 7 -0.000953164 0.000796458 0.000457084 6 7 0.000967592 0.000518192 -0.000627701 7 7 -0.000286332 0.000301120 -0.000759497 8 7 -0.001049978 0.002029380 0.000226589 9 7 0.000322284 0.000058284 -0.000088154 10 6 -0.000123943 -0.001554218 -0.000379196 11 6 0.000059444 0.000572293 0.000362726 12 6 0.000883069 -0.000864951 -0.000782170 13 6 -0.000108358 0.000156930 -0.000251111 14 6 0.000161646 0.000463612 0.000141019 15 6 -0.000631333 -0.000077023 0.000613724 16 6 0.000163005 -0.000176445 0.000796840 17 6 0.000313038 0.000735979 0.000992258 18 6 -0.000062614 -0.000262443 -0.000477788 19 6 -0.000626967 0.000020136 -0.000263851 20 6 -0.000901273 -0.000077692 -0.000234143 21 6 0.000907018 -0.000561681 -0.001469290 22 6 -0.000367822 0.000002905 0.000375549 23 6 0.002318296 0.000488140 0.000580322 24 6 -0.000495195 0.000073280 -0.000273992 25 6 -0.000550239 -0.001371844 0.002048439 26 6 0.000035964 -0.000019660 0.000082018 27 6 -0.000150432 -0.000387183 0.000832985 28 6 0.000188718 0.000094322 -0.000184076 29 6 0.000223392 0.000154554 -0.000256952 30 6 0.000146026 -0.000053066 0.000221283 31 6 -0.000375639 -0.000029293 -0.000008837 32 1 0.001271231 0.000213810 -0.000646588 33 1 0.000009848 -0.000064196 0.000411469 34 1 -0.000640292 -0.000249094 0.000402186 35 1 0.000064391 -0.000071199 -0.000401858 36 1 0.000101525 -0.000016616 -0.000069764 37 1 0.000092722 -0.000013241 -0.000044771 38 1 0.001236633 0.001408149 0.000214344 39 1 -0.000417710 -0.000504803 -0.000429398 40 1 0.000084725 -0.000040848 -0.000019828 41 1 0.000160062 0.000018949 0.000040944 42 1 -0.000049223 0.000050794 -0.000160226 43 1 -0.000174687 0.000027400 0.000024743 44 1 -0.000080778 -0.000154234 0.000134494 45 1 0.000055862 0.000053853 -0.000123574 46 1 -0.000065949 0.000064117 -0.000160209 47 1 -0.000064103 -0.000004493 -0.000033420 48 1 -0.000027431 -0.000054075 0.000114588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031541 RMS 0.000654128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572321 RMS 0.000759563 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.44D-04 DEPred=-6.10D-04 R=-5.65D-01 Trust test=-5.65D-01 RLast= 4.02D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00670 Eigenvalues --- 0.00931 0.01107 0.01164 0.01339 0.01564 Eigenvalues --- 0.01594 0.01625 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02434 Eigenvalues --- 0.02451 0.02491 0.02534 0.03494 0.04546 Eigenvalues --- 0.04826 0.04930 0.05378 0.05483 0.05623 Eigenvalues --- 0.05775 0.06311 0.06953 0.09354 0.12755 Eigenvalues --- 0.14770 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17002 Eigenvalues --- 0.17135 0.18319 0.18680 0.21367 0.22026 Eigenvalues --- 0.22324 0.22701 0.23256 0.23608 0.23713 Eigenvalues --- 0.23919 0.23997 0.24486 0.24634 0.24985 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25672 0.26677 0.27323 0.28312 Eigenvalues --- 0.28453 0.28614 0.31206 0.32141 0.34493 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35084 Eigenvalues --- 0.35260 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37289 0.40719 0.41382 0.42120 Eigenvalues --- 0.42275 0.42738 0.43158 0.44814 0.45110 Eigenvalues --- 0.46387 0.46423 0.46722 0.46951 0.47349 Eigenvalues --- 0.47617 0.47894 0.48199 0.48454 0.50486 Eigenvalues --- 0.51270 0.52582 0.53198 0.54068 0.56800 Eigenvalues --- 0.60557 0.65418 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.47195322D-03. DidBck=T Rises=T En-DIIS coefs: 0.43857 0.56143 Iteration 1 RMS(Cart)= 0.08529094 RMS(Int)= 0.00218134 Iteration 2 RMS(Cart)= 0.00388008 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33465 -0.00053 0.00221 -0.00492 -0.00271 3.33194 R2 3.25507 -0.00044 0.00238 -0.00510 -0.00273 3.25234 R3 2.58102 -0.00064 0.00144 -0.00324 -0.00180 2.57922 R4 2.55939 0.00160 -0.00395 0.00870 0.00475 2.56414 R5 2.67916 0.00031 -0.00379 0.00755 0.00377 2.68293 R6 1.84084 0.00114 0.00000 0.00082 0.00082 1.84165 R7 2.57302 -0.00044 -0.00189 0.00333 0.00145 2.57447 R8 2.75610 0.00174 -0.00104 0.00377 0.00273 2.75883 R9 2.54386 -0.00007 0.00297 -0.00576 -0.00279 2.54108 R10 2.45001 0.00085 -0.00242 0.00515 0.00273 2.45274 R11 2.61455 -0.00028 -0.00207 0.00377 0.00171 2.61625 R12 2.50155 0.00042 0.00117 -0.00198 -0.00081 2.50073 R13 2.50513 0.00002 -0.00385 0.00740 0.00355 2.50869 R14 2.56682 -0.00073 -0.00181 0.00295 0.00114 2.56796 R15 2.18625 0.00033 -0.00092 0.00186 0.00095 2.18719 R16 2.97687 -0.00071 -0.00156 0.00194 0.00038 2.97725 R17 2.93797 0.00016 -0.00103 0.00221 0.00118 2.93914 R18 2.91795 0.00098 -0.00038 0.00205 0.00167 2.91962 R19 2.90898 0.00007 -0.00049 0.00104 0.00055 2.90953 R20 2.85836 -0.00039 -0.00147 0.00235 0.00088 2.85924 R21 2.06234 -0.00127 0.00114 -0.00358 -0.00244 2.05990 R22 2.06006 0.00007 0.00048 -0.00085 -0.00037 2.05969 R23 2.05451 0.00069 0.00092 -0.00102 -0.00010 2.05441 R24 2.63653 0.00086 -0.00053 0.00174 0.00122 2.63775 R25 2.64499 0.00007 -0.00061 0.00126 0.00065 2.64564 R26 2.05779 0.00030 -0.00013 0.00058 0.00045 2.05824 R27 2.06243 -0.00006 0.00021 -0.00046 -0.00026 2.06217 R28 2.06331 0.00003 0.00031 -0.00055 -0.00025 2.06306 R29 2.61679 0.00023 0.00013 -0.00006 0.00007 2.61686 R30 2.63128 0.00029 -0.00007 0.00036 0.00029 2.63156 R31 2.04329 -0.00016 0.00034 -0.00082 -0.00049 2.04281 R32 2.59323 0.00037 0.00037 -0.00045 -0.00008 2.59315 R33 2.78606 -0.00025 -0.00022 0.00015 -0.00007 2.78599 R34 2.61778 -0.00050 0.00030 -0.00099 -0.00069 2.61709 R35 2.04439 -0.00005 -0.00018 0.00030 0.00012 2.04451 R36 2.61623 -0.00055 0.00024 -0.00093 -0.00069 2.61554 R37 2.04555 -0.00009 -0.00019 0.00027 0.00008 2.04563 R38 2.03904 -0.00013 0.00027 -0.00066 -0.00039 2.03865 R39 2.03773 -0.00009 -0.00029 0.00045 0.00017 2.03790 R40 2.65564 0.00021 -0.00136 0.00279 0.00143 2.65707 R41 2.65585 -0.00053 -0.00195 0.00329 0.00135 2.65720 R42 2.03983 -0.00021 -0.00036 0.00047 0.00011 2.03994 R43 2.61804 0.00021 0.00055 -0.00089 -0.00034 2.61770 R44 2.04603 -0.00013 0.00059 -0.00128 -0.00069 2.04535 R45 2.62062 0.00029 0.00069 -0.00111 -0.00042 2.62020 R46 2.04327 0.00014 0.00076 -0.00130 -0.00054 2.04272 R47 2.65448 -0.00018 -0.00138 0.00251 0.00113 2.65561 R48 2.04625 -0.00007 0.00015 -0.00036 -0.00021 2.04604 R49 2.65112 -0.00002 -0.00097 0.00185 0.00088 2.65200 R50 2.04669 -0.00013 0.00003 -0.00020 -0.00017 2.04653 R51 2.69846 -0.00000 0.00192 -0.00370 -0.00178 2.69668 A1 1.55856 0.00006 -0.00188 0.00364 0.00176 1.56032 A2 1.89119 0.00108 0.00126 0.00013 0.00139 1.89258 A3 2.10203 0.00262 0.00035 0.00329 0.00365 2.10568 A4 1.90533 -0.00055 -0.00097 0.00099 0.00002 1.90535 A5 2.27582 -0.00207 0.00061 -0.00429 -0.00367 2.27215 A6 1.96707 -0.00043 0.00108 -0.00262 -0.00154 1.96553 A7 1.80122 -0.00073 -0.00347 0.00550 0.00203 1.80326 A8 1.80418 -0.00184 -0.00447 0.00553 0.00106 1.80524 A9 1.87810 -0.00327 -0.00419 -0.00047 -0.00466 1.87344 A10 1.90079 0.00250 0.00138 0.00272 0.00410 1.90489 A11 1.92123 0.00090 0.00311 -0.00196 0.00116 1.92239 A12 1.92252 0.00020 -0.00010 -0.00072 -0.00081 1.92171 A13 1.90201 0.00324 0.00097 0.00567 0.00663 1.90865 A14 1.93826 -0.00357 -0.00125 -0.00513 -0.00637 1.93189 A15 1.94970 -0.00029 -0.00278 0.00412 0.00136 1.95107 A16 1.98503 -0.00018 -0.00352 0.00514 0.00164 1.98667 A17 1.85072 0.00051 0.00243 -0.00121 0.00121 1.85193 A18 1.92280 0.00007 -0.00197 0.00243 0.00049 1.92329 A19 1.88674 0.00012 0.00506 -0.00813 -0.00307 1.88367 A20 1.86279 -0.00019 0.00166 -0.00372 -0.00208 1.86071 A21 1.96030 0.00229 0.00066 0.00287 0.00351 1.96380 A22 1.88138 0.00037 0.00423 -0.00138 0.00281 1.88419 A23 1.87770 -0.00179 -0.00217 -0.00435 -0.00651 1.87118 A24 1.89385 -0.00022 -0.00208 0.00787 0.00577 1.89962 A25 1.94731 -0.00090 -0.00196 -0.00170 -0.00365 1.94366 A26 1.90154 0.00028 0.00160 -0.00360 -0.00199 1.89955 A27 2.15337 0.00053 0.00064 -0.00039 0.00020 2.15357 A28 2.10744 0.00005 -0.00063 0.00131 0.00064 2.10809 A29 2.02223 -0.00056 0.00001 -0.00069 -0.00070 2.02153 A30 1.93231 0.00035 -0.00418 0.00881 0.00463 1.93694 A31 1.93284 0.00007 0.00043 -0.00067 -0.00024 1.93260 A32 1.91375 -0.00002 0.00150 -0.00290 -0.00140 1.91235 A33 1.90027 -0.00023 0.00073 -0.00198 -0.00125 1.89902 A34 1.89587 -0.00016 0.00058 -0.00147 -0.00089 1.89497 A35 1.88786 -0.00003 0.00105 -0.00206 -0.00100 1.88686 A36 1.97581 0.00020 0.00074 -0.00106 -0.00032 1.97549 A37 2.10215 -0.00037 0.00094 -0.00240 -0.00146 2.10069 A38 2.20448 0.00016 -0.00150 0.00308 0.00158 2.20606 A39 2.08499 0.00058 -0.00034 0.00153 0.00117 2.08616 A40 2.03216 -0.00059 0.00033 -0.00155 -0.00123 2.03093 A41 2.16601 0.00002 0.00002 0.00006 0.00008 2.16610 A42 2.13590 0.00032 -0.00039 0.00130 0.00091 2.13681 A43 2.06192 0.00044 -0.00264 0.00619 0.00355 2.06546 A44 2.08536 -0.00076 0.00302 -0.00750 -0.00448 2.08088 A45 1.99612 0.00011 -0.00037 0.00085 0.00049 1.99661 A46 2.08392 -0.00030 -0.00393 0.00710 0.00317 2.08709 A47 2.20314 0.00019 0.00429 -0.00795 -0.00366 2.19949 A48 2.04365 0.00005 0.00086 -0.00161 -0.00075 2.04290 A49 2.11305 -0.00008 0.00043 -0.00097 -0.00054 2.11251 A50 2.12648 0.00003 -0.00129 0.00258 0.00129 2.12777 A51 2.06510 -0.00008 0.00139 -0.00291 -0.00152 2.06358 A52 2.11953 -0.00011 0.00087 -0.00188 -0.00101 2.11852 A53 2.09856 0.00018 -0.00226 0.00479 0.00253 2.10109 A54 1.92275 0.00149 0.00348 -0.00426 -0.00078 1.92197 A55 2.14778 -0.00067 -0.00068 0.00026 -0.00042 2.14736 A56 2.21264 -0.00082 -0.00280 0.00398 0.00118 2.21382 A57 1.92716 0.00005 0.00043 -0.00082 -0.00039 1.92677 A58 2.10296 -0.00017 0.00038 -0.00105 -0.00067 2.10229 A59 2.25304 0.00011 -0.00080 0.00187 0.00107 2.25411 A60 2.06684 -0.00013 0.00061 -0.00131 -0.00070 2.06614 A61 2.08289 -0.00013 0.00128 -0.00258 -0.00131 2.08158 A62 2.13345 0.00026 -0.00188 0.00389 0.00200 2.13546 A63 2.11955 0.00040 0.00367 -0.00644 -0.00277 2.11678 A64 2.09498 -0.00023 -0.00347 0.00633 0.00285 2.09783 A65 2.06866 -0.00016 -0.00020 0.00011 -0.00009 2.06858 A66 1.99125 0.00163 0.00544 -0.00777 -0.00233 1.98892 A67 2.12929 -0.00077 -0.00220 0.00300 0.00080 2.13009 A68 2.16263 -0.00086 -0.00323 0.00478 0.00154 2.16417 A69 2.11196 0.00008 0.00015 -0.00014 0.00001 2.11197 A70 2.10082 0.00001 -0.00072 0.00144 0.00072 2.10154 A71 2.07037 -0.00010 0.00057 -0.00129 -0.00072 2.06965 A72 2.11125 0.00014 -0.00100 0.00213 0.00113 2.11238 A73 2.07836 0.00004 -0.00278 0.00550 0.00271 2.08107 A74 2.09358 -0.00019 0.00378 -0.00762 -0.00384 2.08973 A75 2.09241 0.00001 0.00139 -0.00265 -0.00125 2.09116 A76 2.09721 -0.00002 0.00159 -0.00308 -0.00150 2.09571 A77 2.09356 0.00001 -0.00298 0.00573 0.00275 2.09631 A78 2.09268 0.00004 0.00252 -0.00478 -0.00226 2.09042 A79 2.09776 -0.00005 0.00031 -0.00066 -0.00036 2.09740 A80 2.09275 0.00000 -0.00282 0.00544 0.00262 2.09537 A81 2.08939 -0.00011 -0.00286 0.00533 0.00246 2.09186 A82 2.09597 0.00014 0.00091 -0.00155 -0.00064 2.09534 A83 2.09782 -0.00002 0.00195 -0.00378 -0.00183 2.09599 A84 3.14267 -0.00014 -0.00137 -0.00029 -0.00165 3.14102 A85 3.14042 0.00004 0.00042 0.00005 0.00047 3.14089 D1 0.00749 0.00007 0.00070 0.00034 0.00104 0.00853 D2 3.11033 0.00004 0.00582 -0.00976 -0.00395 3.10638 D3 -0.00335 -0.00011 -0.00194 0.00127 -0.00067 -0.00403 D4 3.13322 -0.00006 -0.00094 0.00049 -0.00045 3.13277 D5 -2.77252 0.00171 0.01930 -0.01363 0.00567 -2.76684 D6 -0.68875 0.00147 0.01755 -0.01324 0.00431 -0.68444 D7 1.44007 -0.00076 0.01887 -0.01907 -0.00021 1.43986 D8 3.13592 0.00014 -0.00037 0.00247 0.00211 3.13803 D9 -0.00675 0.00022 0.00339 -0.00252 0.00088 -0.00587 D10 -1.02292 -0.00067 0.00030 -0.00569 -0.00540 -1.02831 D11 1.06245 0.00067 0.00089 0.00486 0.00575 1.06821 D12 3.11068 0.00024 0.00385 -0.00237 0.00147 3.11215 D13 2.12001 -0.00078 -0.00437 0.00049 -0.00388 2.11613 D14 -2.07781 0.00056 -0.00378 0.01105 0.00727 -2.07053 D15 -0.02958 0.00013 -0.00082 0.00381 0.00299 -0.02659 D16 0.00340 -0.00028 -0.00362 0.00201 -0.00160 0.00180 D17 -3.13295 -0.00012 -0.00392 0.00522 0.00130 -3.13165 D18 -3.13941 -0.00018 0.00063 -0.00363 -0.00298 3.14079 D19 0.00742 -0.00001 0.00034 -0.00042 -0.00008 0.00735 D20 -0.00945 -0.00001 0.00076 -0.00185 -0.00109 -0.01054 D21 -3.10958 0.00004 -0.00478 0.00912 0.00434 -3.10524 D22 0.00692 -0.00008 -0.00235 0.00293 0.00057 0.00749 D23 -3.13402 -0.00000 -0.00014 0.00059 0.00046 -3.13356 D24 0.00809 -0.00008 -0.00213 0.00221 0.00009 0.00818 D25 -3.13828 -0.00003 -0.00212 0.00338 0.00126 -3.13702 D26 0.00145 0.00022 0.00215 -0.00060 0.00155 0.00301 D27 3.13756 0.00004 0.00247 -0.00398 -0.00150 3.13606 D28 -0.00617 -0.00008 0.00004 -0.00106 -0.00102 -0.00719 D29 3.14030 -0.00013 0.00004 -0.00225 -0.00222 3.13808 D30 -0.93984 0.00028 0.03589 -0.05029 -0.01438 -0.95423 D31 1.25023 0.00000 0.02820 -0.03948 -0.01128 1.23895 D32 -2.99138 -0.00000 0.02984 -0.04199 -0.01214 -3.00352 D33 -3.00970 -0.00091 0.03676 -0.05288 -0.01611 -3.02581 D34 -0.81963 -0.00119 0.02907 -0.04207 -0.01300 -0.83263 D35 1.22195 -0.00120 0.03071 -0.04458 -0.01387 1.20808 D36 1.14306 0.00129 0.03775 -0.04974 -0.01199 1.13107 D37 -2.95005 0.00101 0.03006 -0.03893 -0.00888 -2.95894 D38 -0.90848 0.00100 0.03170 -0.04144 -0.00975 -0.91823 D39 1.07839 0.00269 0.04372 0.01720 0.06093 1.13932 D40 -0.99968 0.00098 0.03943 0.01201 0.05142 -0.94826 D41 -3.09479 0.00134 0.03999 0.01240 0.05239 -3.04240 D42 3.13428 0.00033 0.03940 0.01783 0.05724 -3.09166 D43 1.05621 -0.00138 0.03511 0.01264 0.04773 1.10394 D44 -1.03890 -0.00102 0.03567 0.01303 0.04870 -0.99020 D45 -1.04007 0.00218 0.03973 0.02111 0.06085 -0.97922 D46 -3.11814 0.00048 0.03544 0.01592 0.05134 -3.06680 D47 1.06993 0.00083 0.03600 0.01631 0.05231 1.12225 D48 3.08904 0.00075 0.06468 0.04931 0.11399 -3.08016 D49 -0.03322 0.00004 0.06282 0.03419 0.09701 0.06378 D50 1.03317 0.00227 0.06738 0.04765 0.11502 1.14819 D51 -2.08909 0.00155 0.06551 0.03253 0.09804 -1.99106 D52 -1.08771 0.00216 0.06766 0.04807 0.11574 -0.97198 D53 2.07321 0.00144 0.06580 0.03295 0.09875 2.17196 D54 1.13867 -0.00034 -0.00767 0.00784 0.00016 1.13884 D55 -0.97091 -0.00034 -0.00610 0.00490 -0.00120 -0.97211 D56 -3.05292 -0.00033 -0.00862 0.00970 0.00107 -3.05185 D57 -1.08535 0.00006 0.00057 -0.00401 -0.00344 -1.08879 D58 3.08825 0.00007 0.00215 -0.00695 -0.00480 3.08345 D59 1.00624 0.00007 -0.00037 -0.00216 -0.00253 1.00371 D60 -3.11476 0.00018 -0.00322 0.00376 0.00053 -3.11423 D61 1.05885 0.00019 -0.00165 0.00082 -0.00083 1.05802 D62 -1.02317 0.00019 -0.00417 0.00561 0.00144 -1.02172 D63 1.92547 0.00032 0.00012 0.00292 0.00304 1.92850 D64 -1.26034 0.00029 0.00601 -0.00873 -0.00271 -1.26305 D65 -2.15342 -0.00015 -0.00787 0.01442 0.00655 -2.14688 D66 0.94396 -0.00018 -0.00198 0.00278 0.00080 0.94476 D67 -0.10908 -0.00008 -0.00196 0.00394 0.00198 -0.10710 D68 2.98831 -0.00011 0.00393 -0.00771 -0.00377 2.98453 D69 0.00363 0.00077 0.00551 -0.00178 0.00375 0.00738 D70 -3.13020 -0.00030 -0.00005 -0.00826 -0.00830 -3.13850 D71 3.12676 0.00146 0.00729 0.01268 0.01997 -3.13646 D72 -0.00707 0.00039 0.00172 0.00620 0.00793 0.00086 D73 3.13106 0.00019 -0.00052 0.00734 0.00681 3.13787 D74 -0.00631 0.00060 0.00252 0.00897 0.01150 0.00519 D75 0.00741 -0.00048 -0.00226 -0.00670 -0.00896 -0.00155 D76 -3.12996 -0.00007 0.00078 -0.00507 -0.00426 -3.13423 D77 -3.13159 -0.00110 -0.00557 -0.00816 -0.01373 3.13787 D78 0.00910 -0.00090 -0.00454 -0.00644 -0.01097 -0.00188 D79 0.00245 -0.00005 -0.00016 -0.00185 -0.00202 0.00043 D80 -3.14005 0.00015 0.00087 -0.00013 0.00073 -3.13931 D81 -0.00327 0.00023 0.00124 0.00296 0.00420 0.00093 D82 3.14030 0.00024 0.00087 0.00327 0.00414 -3.13875 D83 3.13405 -0.00018 -0.00187 0.00134 -0.00051 3.13353 D84 -0.00557 -0.00017 -0.00225 0.00165 -0.00058 -0.00615 D85 -0.00107 0.00013 0.00283 -0.00261 0.00022 -0.00085 D86 -3.13709 0.00007 0.00172 -0.00173 -0.00002 -3.13711 D87 3.13982 0.00004 0.00042 -0.00008 0.00034 3.14016 D88 0.00380 -0.00002 -0.00070 0.00079 0.00010 0.00390 D89 -3.02168 -0.00006 0.00056 -0.00257 -0.00201 -3.02370 D90 0.12178 -0.00008 0.00018 -0.00213 -0.00195 0.11984 D91 0.12064 0.00003 0.00307 -0.00521 -0.00214 0.11851 D92 -3.01907 0.00001 0.00270 -0.00477 -0.00207 -3.02115 D93 -3.14107 -0.00001 -0.00041 0.00077 0.00036 -3.14071 D94 0.00224 -0.00022 -0.00100 -0.00237 -0.00337 -0.00113 D95 0.00143 -0.00021 -0.00145 -0.00096 -0.00241 -0.00098 D96 -3.13844 -0.00042 -0.00204 -0.00411 -0.00615 3.13860 D97 3.14150 -0.00008 -0.00012 -0.00135 -0.00146 3.14004 D98 -0.00183 0.00013 0.00048 0.00183 0.00231 0.00048 D99 -0.00204 -0.00008 0.00026 -0.00167 -0.00140 -0.00344 D100 3.13781 0.00013 0.00085 0.00151 0.00237 3.14018 D101 -3.13510 -0.00001 0.00011 -0.00038 -0.00028 -3.13537 D102 0.01383 -0.00001 0.00125 -0.00248 -0.00123 0.01260 D103 0.00465 0.00000 0.00047 -0.00081 -0.00034 0.00431 D104 -3.12961 0.00000 0.00162 -0.00291 -0.00129 -3.13090 D105 3.13626 0.00001 -0.00037 0.00081 0.00044 3.13669 D106 -0.00419 0.00002 -0.00074 0.00164 0.00090 -0.00329 D107 -0.00352 -0.00001 -0.00073 0.00124 0.00050 -0.00301 D108 3.13922 0.00000 -0.00110 0.00207 0.00097 3.14019 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00261 D110 -3.14041 0.00000 0.00051 -0.00087 -0.00036 -3.14077 D111 3.13178 -0.00000 -0.00112 0.00205 0.00093 3.13271 D112 -0.00603 0.00000 -0.00062 0.00121 0.00059 -0.00544 D113 0.00036 0.00001 0.00051 -0.00083 -0.00031 0.00004 D114 -3.13960 -0.00000 -0.00011 0.00014 0.00004 -3.13956 D115 3.14079 -0.00000 0.00088 -0.00166 -0.00078 3.14002 D116 0.00084 -0.00001 0.00026 -0.00069 -0.00043 0.00041 D117 -0.00065 0.00000 -0.00024 0.00045 0.00020 -0.00045 D118 3.14120 0.00001 0.00043 -0.00061 -0.00018 3.14103 D119 3.13717 -0.00000 -0.00073 0.00127 0.00054 3.13771 D120 -0.00416 0.00001 -0.00006 0.00021 0.00016 -0.00401 D121 0.00176 -0.00000 -0.00002 -0.00002 -0.00004 0.00172 D122 -3.14009 -0.00001 -0.00069 0.00103 0.00034 -3.13975 D123 -3.14146 0.00001 0.00060 -0.00100 -0.00039 3.14133 D124 -0.00013 -0.00000 -0.00007 0.00005 -0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.003572 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.511733 0.001800 NO RMS Displacement 0.086247 0.001200 NO Predicted change in Energy=-8.017920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780993 -1.675734 2.571089 2 9 0 -3.622079 -1.100718 1.752765 3 9 0 -7.038008 -1.223914 -1.460285 4 8 0 -0.913120 0.319701 -1.276565 5 7 0 -2.180559 2.089514 0.729026 6 7 0 1.569947 -1.001707 0.221870 7 7 0 -1.840419 2.836108 -0.358585 8 7 0 -3.517788 3.824165 0.767640 9 7 0 8.733455 0.881694 -1.644267 10 6 0 -1.590942 -0.188885 -0.137455 11 6 0 -0.882838 -1.536815 0.267327 12 6 0 -1.482561 0.841355 1.022675 13 6 0 -3.070726 -0.470763 -0.480679 14 6 0 -0.822843 -2.526881 -0.910262 15 6 0 0.495551 -1.348511 0.862207 16 6 0 -4.006559 -0.910264 0.457095 17 6 0 -3.549897 -0.295242 -1.784375 18 6 0 2.686383 -0.958272 1.039439 19 6 0 -5.334939 -1.170717 0.165225 20 6 0 -4.875227 -0.543179 -2.132601 21 6 0 -3.182581 2.698804 1.386963 22 6 0 2.444436 -1.294870 2.347564 23 6 0 -5.741544 -0.977744 -1.144506 24 6 0 3.990315 -0.571196 0.470713 25 6 0 -2.673481 3.862439 -0.296459 26 6 0 5.170632 -0.649747 1.230771 27 6 0 4.074848 -0.109980 -0.854932 28 6 0 6.391769 -0.277641 0.692984 29 6 0 5.291244 0.264056 -1.405390 30 6 0 6.460012 0.183389 -0.632770 31 6 0 7.715203 0.568712 -1.191710 32 1 0 -1.501041 -1.980711 1.047707 33 1 0 -0.431035 1.075379 1.188494 34 1 0 -1.903713 0.446295 1.943784 35 1 0 -0.191928 -2.142917 -1.710770 36 1 0 -1.821372 -2.714359 -1.308538 37 1 0 -0.410030 -3.477782 -0.567861 38 1 0 -1.088595 1.276364 -1.338002 39 1 0 -2.857697 0.037520 -2.545102 40 1 0 -6.018929 -1.508070 0.932607 41 1 0 -5.227029 -0.404226 -3.146867 42 1 0 -3.619606 2.302633 2.290228 43 1 0 3.131054 -1.336441 3.178104 44 1 0 -2.665688 4.651838 -1.032725 45 1 0 5.142294 -1.009819 2.251079 46 1 0 3.174776 -0.046205 -1.450149 47 1 0 7.291424 -0.344950 1.291623 48 1 0 5.340041 0.619111 -2.427345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.515234 0.000000 3 F 8.808683 4.691208 0.000000 4 O 4.653624 4.304984 6.319079 0.000000 5 N 5.132356 3.647410 6.274289 2.959904 0.000000 6 N 2.568188 5.413925 8.773591 3.187012 4.886630 7 N 5.984271 4.809440 6.686737 2.834585 1.362349 8 N 7.209773 5.023527 6.545128 4.821239 2.190591 9 N 9.356886 12.966457 15.912463 9.669925 11.234191 10 C 3.895254 2.920598 5.700148 1.419744 2.507895 11 C 2.845163 3.146450 6.400677 2.414782 3.879112 12 C 3.722499 2.980305 6.425996 2.425467 1.459908 13 C 5.059741 2.385184 4.155261 2.431776 2.968300 14 C 3.926390 4.118419 6.374051 2.871473 5.083479 15 C 1.763187 4.220116 7.884416 3.056408 4.358821 16 C 5.289193 1.364866 3.600612 3.753366 3.522341 17 C 6.295429 3.628411 3.624139 2.754745 3.725498 18 C 2.547786 6.350261 10.044051 4.466935 5.750868 19 C 6.591499 2.336466 2.354900 4.883911 4.571334 20 C 7.443131 4.120351 2.364959 4.144352 4.730879 21 C 6.020686 3.842309 6.193453 4.231426 1.344680 22 C 1.721064 6.098695 10.218683 5.197531 5.955191 23 C 7.538987 3.591856 1.356884 5.001448 5.059527 24 C 3.991407 7.737738 11.215110 5.281131 6.725012 25 C 7.129346 5.452713 6.802541 4.075594 2.106621 26 C 4.702981 8.819729 12.514884 6.651210 7.860999 27 C 5.003867 8.186839 11.184939 5.024163 6.817390 28 C 6.079700 10.103353 13.634182 7.589291 8.893229 29 C 6.318033 9.554261 12.418838 6.205951 7.982222 30 C 6.780289 10.439745 13.596390 7.402440 8.952501 31 C 8.202406 11.831775 14.864147 8.632332 10.194516 32 H 2.760685 2.402145 6.125420 3.322617 4.138844 33 H 3.308958 3.903404 7.480299 2.622970 2.073744 34 H 3.479103 2.320026 6.382654 3.371638 2.062147 35 H 4.415785 4.984796 6.912027 2.602526 5.274536 36 H 4.785661 3.901020 5.427499 3.167248 5.230476 37 H 3.810370 4.620931 7.057368 3.895669 5.984269 38 H 5.243208 4.649936 6.454600 0.974562 2.475116 39 H 6.507742 4.511266 4.499227 2.338844 3.922895 40 H 6.996547 2.565830 2.616333 5.855807 5.264707 41 H 8.390952 5.202630 2.606932 4.757301 5.524696 42 H 5.938986 3.445529 6.179672 4.896846 2.133923 43 H 2.450791 6.905937 11.177529 6.240371 6.778524 44 H 8.056380 6.462627 7.336515 4.679569 3.147161 45 H 4.423437 8.778998 12.734984 7.133016 8.096090 46 H 4.955392 7.587351 10.280469 4.107908 6.163579 47 H 6.767106 10.949356 14.617736 8.622754 9.795999 48 H 7.143918 10.037466 12.551814 6.365215 8.287592 6 7 8 9 10 6 N 0.000000 7 N 5.166851 0.000000 8 N 7.033631 2.249046 0.000000 9 N 7.638424 10.829567 12.828421 0.000000 10 C 3.283445 3.043307 4.542742 10.488555 0.000000 11 C 2.510889 4.520087 5.994446 10.098340 1.575493 12 C 3.654582 2.452545 3.619993 10.558465 1.555327 13 C 4.723486 3.530433 4.494950 11.938248 1.544998 14 C 3.055048 5.486479 7.100272 10.172510 2.579424 15 C 1.297933 4.945515 6.547703 8.894902 2.587955 16 C 5.582214 4.403725 4.769712 13.035904 2.590190 17 C 5.544088 3.841946 4.845961 12.340403 2.561476 18 C 1.384462 6.069903 7.838196 6.866938 4.502504 19 C 6.907187 5.342349 5.349186 14.332005 3.882412 20 C 6.877066 4.876143 5.415508 13.691784 3.859100 21 C 6.134961 2.206170 1.327539 12.429085 3.632618 22 C 2.317164 6.538211 8.015535 7.760406 4.866497 23 C 7.438108 5.511980 5.626698 14.602495 4.343265 24 C 2.470920 6.804036 8.705112 5.392718 5.627296 25 C 6.475744 1.323332 1.358907 11.866744 4.196474 26 C 3.755887 7.989497 9.783610 4.827511 6.913994 27 C 2.868660 6.626928 8.703928 4.827949 5.711582 28 C 4.898591 8.863980 10.725190 3.505751 8.026281 29 C 4.254196 7.653227 9.746563 3.505332 7.012653 30 C 5.103685 8.718328 10.713211 2.584433 8.074762 31 C 6.498353 9.856221 11.858209 1.157412 9.396262 32 H 3.327374 5.029371 6.151609 10.962891 2.150193 33 H 3.041805 2.734956 4.154635 9.594265 2.168384 34 H 4.138600 3.319053 3.924100 11.234456 2.198371 35 H 2.853359 5.416329 7.267045 9.424179 2.872421 36 H 4.095896 5.631204 7.066869 11.155657 2.793305 37 H 3.267251 6.477269 8.047370 10.186609 3.520888 38 H 3.832839 1.989296 4.101951 9.834746 1.959750 39 H 5.323547 3.694293 5.074314 11.656712 2.729961 40 H 7.638886 6.164333 5.891999 15.165226 4.742610 41 H 7.609484 5.453752 6.010338 14.099876 4.724834 42 H 6.490626 3.235168 2.154925 13.042140 4.027007 43 H 3.359826 7.391473 8.754958 7.717660 5.882777 44 H 7.174761 2.105329 2.156950 12.021998 5.038768 45 H 4.108457 8.388073 10.028210 5.625654 7.191348 46 H 2.506812 5.886545 8.042933 5.638935 4.945259 47 H 5.857559 9.809835 11.597204 3.493359 8.997947 48 H 4.884567 7.794475 9.946931 3.492481 7.344043 11 12 13 14 15 11 C 0.000000 12 C 2.566303 0.000000 13 C 2.546141 2.550293 0.000000 14 C 1.539657 3.939097 3.076547 0.000000 15 C 1.513043 2.955366 3.910514 2.503670 0.000000 16 C 3.191584 3.123878 1.395838 3.823501 4.541495 17 C 3.586668 3.666778 1.400013 3.630580 4.947669 18 C 3.697324 4.540818 5.974339 4.310049 2.232362 19 C 4.468295 4.429952 2.456377 4.832687 5.874693 20 C 4.762996 4.835585 2.447512 4.674505 6.201830 21 C 4.948017 2.544188 3.680592 6.176843 5.494068 22 C 3.931498 4.662627 6.252609 4.775603 2.450982 23 C 5.090467 5.113192 2.798386 5.162201 6.562448 24 C 4.972063 5.679113 7.125555 5.375712 3.601507 25 C 5.716310 3.505047 4.355270 6.680196 6.208000 26 C 6.193514 6.821412 8.419090 6.635464 4.741359 27 C 5.279581 5.942662 7.164458 5.461853 4.158592 28 C 7.395040 7.960271 9.536959 7.725290 5.995063 29 C 6.645331 7.218948 8.444975 6.739179 5.544460 30 C 7.595178 8.139895 9.554372 7.775766 6.336913 31 C 8.971530 9.464496 10.859205 9.086260 7.747108 32 H 1.090050 2.822237 2.660792 2.142870 2.102491 33 H 2.806463 1.089941 3.484919 4.187429 2.615390 34 H 2.790236 1.087145 2.842698 4.260707 3.185530 35 H 2.181189 4.247745 3.549183 1.089172 2.779195 36 H 2.179634 4.265260 2.698140 1.091253 3.456271 37 H 2.165280 4.726000 4.016101 1.091727 2.720105 38 H 3.245519 2.432537 2.777823 3.836438 3.773646 39 H 3.779994 3.907195 2.136721 3.659164 4.977460 40 H 5.179078 5.109457 3.430055 5.606554 6.516814 41 H 5.640166 5.740870 3.429669 5.376330 7.050693 42 H 5.130632 2.882531 3.958651 6.433445 5.683715 43 H 4.962268 5.538422 7.252459 5.810782 3.508476 44 H 6.570246 4.488234 5.168158 7.412495 7.041903 45 H 6.365156 6.987454 8.672184 6.919422 4.861676 46 H 4.651438 5.347280 6.334541 4.735629 3.771105 47 H 8.323959 8.857904 10.513374 8.686221 6.882980 48 H 7.115722 7.648524 8.701628 7.083780 6.177521 16 17 18 19 20 16 C 0.000000 17 C 2.368751 0.000000 18 C 6.718400 6.877842 0.000000 19 C 1.384781 2.784560 8.071616 0.000000 20 C 2.756058 1.392563 8.210486 2.425931 0.000000 21 C 3.816932 4.376828 6.923851 4.593309 5.075710 22 C 6.733285 7.348755 1.372235 8.080637 8.614776 23 C 2.362171 2.382973 8.706316 1.384904 1.384083 24 C 8.004070 7.875047 1.474284 9.349498 9.239905 25 C 5.012348 4.502034 7.331577 5.712194 5.256288 26 C 9.213429 9.233872 2.510635 10.572314 10.594475 27 C 8.226239 7.683418 2.497213 9.524178 9.051184 28 C 10.420225 10.245699 3.783276 11.772502 11.618934 29 C 9.554948 8.866917 3.775788 10.837029 10.224363 30 C 10.579839 10.087297 4.282517 11.899213 11.457095 31 C 11.929192 11.313714 5.709530 13.235297 12.674403 32 H 2.787885 3.880632 4.310448 4.016671 4.854481 33 H 4.154768 4.521488 3.725083 5.490019 5.779294 34 H 2.910749 4.142339 4.884631 4.189429 5.140609 35 H 4.557465 3.833442 4.153517 5.560135 4.966930 36 H 3.338751 3.011037 5.377423 4.110957 3.836552 37 H 4.536266 4.633275 4.303384 5.487686 5.567611 38 H 4.064262 2.954184 4.989617 5.126337 4.275594 39 H 3.351323 1.081007 6.676627 3.865545 2.139578 40 H 2.152467 3.866402 8.723310 1.081907 3.410948 41 H 3.838511 2.163570 8.969627 3.401339 1.082501 42 H 3.719249 4.832826 7.208569 4.418389 5.407092 43 H 7.650558 8.387217 2.216898 8.987656 9.640196 44 H 5.912231 5.081379 8.025700 6.516298 5.751521 45 H 9.323615 9.609874 2.739020 10.684058 10.944639 46 H 7.480357 6.737577 2.696004 8.734369 8.094150 47 H 11.342858 11.269360 4.652544 12.703374 12.640886 48 H 9.900399 8.959935 4.642050 11.130144 10.285401 21 22 23 24 25 21 C 0.000000 22 C 6.966743 0.000000 23 C 5.145254 8.905357 0.000000 24 C 7.936173 2.536930 9.873363 0.000000 25 C 2.108824 7.731867 5.793062 8.040637 0.000000 26 C 9.000742 3.015884 11.172515 1.406060 9.177274 27 C 8.098496 3.783938 9.858926 1.406130 7.850601 28 C 10.050324 4.399299 12.291615 2.429519 10.014890 29 C 9.248295 4.961777 11.105519 2.431014 8.809934 30 C 10.167902 5.214642 12.267358 2.808288 9.852371 31 C 11.399497 6.616674 13.545397 4.235308 10.935029 32 H 4.984028 4.210319 4.877869 5.698652 6.109320 33 H 3.200923 3.902544 6.153025 4.772290 3.873158 34 H 2.649406 4.701179 5.127804 6.159934 4.157075 35 H 6.479369 4.913214 5.698818 4.971954 6.650014 36 H 6.198463 5.794751 4.290744 6.444733 6.708551 37 H 7.046886 4.627394 5.916735 5.374933 7.686073 38 H 3.719348 5.716375 5.173817 5.699145 3.206939 39 H 4.759108 7.336624 3.362887 7.507392 4.440758 40 H 5.094026 8.583478 2.161616 10.063599 6.445540 41 H 5.862097 9.478048 2.145484 9.903241 5.731480 42 H 1.078810 7.051094 5.202008 8.335492 3.165296 43 H 7.704115 1.078411 9.876063 2.941750 8.531915 44 H 3.152207 8.538329 6.416041 8.593183 1.079491 45 H 9.154459 2.714590 11.401270 2.165444 9.555898 46 H 7.483332 4.063888 8.970058 2.151844 7.128156 47 H 10.907718 5.050807 13.273786 3.409164 10.932678 48 H 9.566041 5.903186 11.269301 3.411353 8.903728 26 27 28 29 30 26 C 0.000000 27 C 2.417074 0.000000 28 C 1.385227 2.791465 0.000000 29 C 2.792656 1.386553 2.430589 0.000000 30 C 2.414416 2.413386 1.405287 1.403377 0.000000 31 C 3.718588 3.718363 2.453541 2.452355 1.427022 32 H 6.805600 6.181440 8.082247 7.562526 8.419364 33 H 5.861443 5.087597 6.973295 6.334900 7.183257 34 H 7.194167 6.624608 8.420427 7.938362 8.755549 35 H 6.295972 4.803194 7.252748 5.995995 7.128961 36 H 7.720027 6.461730 8.797691 7.711656 8.799711 37 H 6.509734 5.615926 7.622014 6.870759 7.784977 38 H 7.034658 5.368095 7.905421 6.460005 7.659858 39 H 8.898517 7.137128 9.804955 8.231373 9.513043 40 H 11.226392 10.345737 12.473844 11.684463 12.689973 41 H 11.284296 9.584595 12.237522 10.682388 11.968830 42 H 9.333128 8.655481 10.461196 9.859850 10.706718 43 H 2.902333 4.319761 4.234282 5.313797 5.283428 44 H 9.728213 8.254777 10.455399 9.094190 10.168845 45 H 1.082351 3.405357 2.127189 3.874882 3.387730 46 H 3.396327 1.080963 3.872419 2.139557 3.393170 47 H 2.143447 3.874180 1.082718 3.412549 2.161869 48 H 3.875630 2.145872 3.412733 1.082976 2.159788 31 32 33 34 35 31 C 0.000000 32 H 9.821083 0.000000 33 H 8.501957 3.241052 0.000000 34 H 10.117798 2.618292 1.770590 0.000000 35 H 8.375265 3.057659 4.338241 4.794788 0.000000 36 H 10.086548 2.488522 4.746611 4.535869 1.772970 37 H 9.098500 2.457964 4.880215 4.892630 1.770784 38 H 8.833404 4.058356 2.618389 3.481889 3.554497 39 H 10.672396 4.338438 4.572262 4.607307 3.543549 40 H 14.051765 4.544002 6.161514 4.666586 6.429962 41 H 13.125190 5.827756 6.632205 6.138611 5.517034 42 H 11.983667 4.937531 3.589841 2.551530 6.893466 43 H 6.613570 5.139064 4.739610 5.481840 5.966046 44 H 11.156168 7.048071 4.766398 5.208341 7.262777 45 H 4.578692 6.820896 6.044760 7.201451 6.740481 46 H 4.589160 5.643124 4.606762 6.128000 3.974773 47 H 2.679797 8.946655 7.852664 9.252130 8.261211 48 H 2.677821 8.101571 6.825524 8.462186 6.224545 36 37 38 39 40 36 H 0.000000 37 H 1.767287 0.000000 38 H 4.057548 4.863690 0.000000 39 H 3.189968 4.717829 2.474175 0.000000 40 H 4.908905 6.131143 6.100568 4.947393 0.000000 41 H 4.507180 6.269091 4.819026 2.484149 4.299731 42 H 6.430783 7.203003 4.541288 5.393668 4.703333 43 H 6.823133 5.581834 6.710246 8.396904 9.423052 44 H 7.419555 8.449546 3.738214 4.859638 7.283627 45 H 8.004309 6.698176 7.545337 9.386166 11.249867 46 H 5.665738 5.040336 4.465210 6.131611 9.609307 47 H 9.768213 8.519666 8.931310 10.856859 13.365898 48 H 7.978069 7.301063 6.553320 8.219186 12.034964 41 42 43 44 45 41 H 0.000000 42 H 6.282746 0.000000 43 H 10.522920 7.720272 0.000000 44 H 6.049285 4.179802 9.337709 0.000000 45 H 11.705871 9.367217 2.238558 10.188342 0.000000 46 H 8.578890 8.103770 4.804930 7.507121 4.301019 47 H 13.282145 11.271978 4.674456 11.380447 2.445683 48 H 10.640859 10.264746 6.334419 9.071910 4.957839 46 47 48 46 H 0.000000 47 H 4.955134 0.000000 48 H 2.466968 4.309064 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694459 0.0612203 0.0584385 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3069.4422783951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.005446 0.017452 0.002875 Rot= 0.999999 -0.000872 -0.000088 0.000856 Ang= -0.14 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2321 2060. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2267 2166. Error on total polarization charges = 0.02229 SCF Done: E(RB3LYP) = -1795.82524931 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000462438 -0.000134862 0.000019524 2 9 0.000391215 -0.000504241 -0.000155200 3 9 -0.000089144 -0.000089942 0.000052875 4 8 0.000265033 -0.000165968 0.000471434 5 7 0.000698720 0.000868719 -0.001346532 6 7 0.000585974 0.000317732 0.000247318 7 7 0.001578849 -0.001944487 -0.001446585 8 7 -0.001590266 0.001033211 0.001072351 9 7 -0.000651246 -0.000197180 0.000265381 10 6 -0.000172447 0.000008207 0.000192947 11 6 -0.000287527 0.001096010 -0.000880824 12 6 0.000567407 -0.000158164 -0.000415406 13 6 -0.000183615 0.000617983 -0.000111890 14 6 0.000108139 0.000224580 0.000114034 15 6 0.000515857 0.000361023 0.000037468 16 6 0.000401265 0.000053669 0.000117042 17 6 0.000421129 -0.000239963 0.000383965 18 6 -0.000413625 -0.000145730 -0.000948533 19 6 -0.000496718 -0.000069723 -0.000458745 20 6 -0.000431982 -0.000152131 0.000154952 21 6 0.000282154 0.002046475 -0.002136338 22 6 -0.000335117 0.000009818 0.000383875 23 6 0.000226879 0.000126136 0.000038322 24 6 -0.000119310 0.000179323 -0.000552561 25 6 -0.000539352 -0.002738774 0.003369614 26 6 -0.000322191 0.000165211 -0.000547770 27 6 -0.000493835 -0.000559774 0.001184945 28 6 -0.000377778 0.000199947 -0.000719497 29 6 0.000467420 -0.000156735 0.000841737 30 6 0.000082517 -0.000022782 0.000144979 31 6 0.001327944 0.000363332 -0.000504908 32 1 -0.000890839 -0.000153090 0.000675105 33 1 0.000333370 -0.000185097 -0.000150767 34 1 -0.000079757 -0.000042774 0.000094948 35 1 0.000110410 0.000209607 -0.000039625 36 1 0.000039890 0.000006202 0.000030439 37 1 0.000194668 -0.000087377 -0.000050881 38 1 -0.000201349 -0.000298522 0.000388874 39 1 0.000237201 0.000022760 0.000037394 40 1 0.000059187 0.000042163 -0.000107220 41 1 0.000028768 0.000000371 0.000182483 42 1 -0.000297675 0.000259003 -0.000056290 43 1 -0.000215219 0.000049942 -0.000093848 44 1 -0.000061588 -0.000117943 0.000288712 45 1 -0.000015199 -0.000062457 0.000033898 46 1 -0.000515063 -0.000098678 0.000022308 47 1 0.000140842 0.000098657 -0.000260652 48 1 0.000178442 -0.000033686 0.000137147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369614 RMS 0.000654530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007607 RMS 0.000544384 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.27D-04 DEPred=-8.02D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.5227D-01 9.4006D-01 Trust test= 6.57D-01 RLast= 3.13D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00284 0.00618 0.00744 Eigenvalues --- 0.00926 0.01106 0.01172 0.01397 0.01571 Eigenvalues --- 0.01595 0.01624 0.01695 0.01697 0.01753 Eigenvalues --- 0.01924 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02160 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02520 0.02564 0.03544 0.04626 Eigenvalues --- 0.04824 0.04950 0.05389 0.05457 0.05629 Eigenvalues --- 0.05857 0.06364 0.06893 0.09394 0.12830 Eigenvalues --- 0.14361 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16090 0.16972 Eigenvalues --- 0.17194 0.18438 0.19183 0.21759 0.22116 Eigenvalues --- 0.22538 0.22795 0.23265 0.23646 0.23866 Eigenvalues --- 0.23946 0.24327 0.24619 0.24818 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25362 0.26383 0.27214 0.28185 0.28274 Eigenvalues --- 0.28599 0.30254 0.31564 0.31935 0.34567 Eigenvalues --- 0.34620 0.34738 0.34854 0.34985 0.35086 Eigenvalues --- 0.35297 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35841 0.36072 0.36136 Eigenvalues --- 0.36255 0.37241 0.40774 0.41390 0.41869 Eigenvalues --- 0.42208 0.42719 0.43158 0.44974 0.45282 Eigenvalues --- 0.46341 0.46443 0.46647 0.47055 0.47398 Eigenvalues --- 0.47646 0.48021 0.48206 0.48899 0.50623 Eigenvalues --- 0.50910 0.52454 0.52707 0.54136 0.58303 Eigenvalues --- 0.60785 0.65187 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.97580867D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42922 0.22127 0.34951 Iteration 1 RMS(Cart)= 0.03612522 RMS(Int)= 0.00023579 Iteration 2 RMS(Cart)= 0.00043889 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33194 -0.00024 0.00292 -0.00328 -0.00036 3.33158 R2 3.25234 0.00007 0.00303 -0.00273 0.00031 3.25265 R3 2.57922 0.00003 0.00193 -0.00185 0.00008 2.57930 R4 2.56414 0.00009 -0.00517 0.00509 -0.00008 2.56406 R5 2.68293 -0.00082 -0.00451 0.00327 -0.00123 2.68169 R6 1.84165 -0.00028 -0.00047 0.00035 -0.00011 1.84154 R7 2.57447 -0.00200 -0.00200 -0.00002 -0.00203 2.57244 R8 2.75883 -0.00048 -0.00220 0.00180 -0.00040 2.75843 R9 2.54108 0.00110 0.00344 -0.00217 0.00127 2.54235 R10 2.45274 -0.00051 -0.00307 0.00252 -0.00054 2.45220 R11 2.61625 -0.00127 -0.00226 0.00071 -0.00154 2.61471 R12 2.50073 0.00064 0.00119 -0.00051 0.00068 2.50142 R13 2.50869 -0.00206 -0.00443 0.00238 -0.00204 2.50665 R14 2.56796 -0.00058 -0.00178 0.00093 -0.00084 2.56712 R15 2.18719 -0.00073 -0.00111 0.00077 -0.00034 2.18685 R16 2.97725 -0.00211 -0.00119 -0.00319 -0.00438 2.97287 R17 2.93914 -0.00115 -0.00131 -0.00081 -0.00213 2.93702 R18 2.91962 -0.00053 -0.00119 0.00046 -0.00072 2.91890 R19 2.90953 -0.00026 -0.00062 0.00015 -0.00047 2.90906 R20 2.85924 -0.00064 -0.00142 0.00020 -0.00122 2.85801 R21 2.05990 0.00105 0.00210 -0.00075 0.00135 2.06124 R22 2.05969 0.00026 0.00051 -0.00009 0.00042 2.06011 R23 2.05441 0.00013 0.00063 -0.00023 0.00040 2.05480 R24 2.63775 -0.00033 -0.00103 0.00076 -0.00027 2.63748 R25 2.64564 -0.00062 -0.00075 0.00004 -0.00072 2.64493 R26 2.05824 0.00016 -0.00034 0.00062 0.00028 2.05852 R27 2.06217 -0.00005 0.00028 -0.00034 -0.00007 2.06210 R28 2.06306 0.00014 0.00033 -0.00010 0.00023 2.06329 R29 2.61686 0.00038 0.00004 0.00040 0.00044 2.61730 R30 2.63156 0.00034 -0.00021 0.00060 0.00039 2.63196 R31 2.04281 0.00013 0.00049 -0.00031 0.00018 2.04299 R32 2.59315 0.00059 0.00028 0.00041 0.00069 2.59383 R33 2.78599 -0.00032 -0.00010 -0.00042 -0.00052 2.78547 R34 2.61709 -0.00035 0.00058 -0.00098 -0.00040 2.61669 R35 2.04451 -0.00013 -0.00018 -0.00002 -0.00020 2.04431 R36 2.61554 -0.00021 0.00054 -0.00082 -0.00028 2.61526 R37 2.04563 -0.00018 -0.00016 -0.00012 -0.00028 2.04535 R38 2.03865 -0.00003 0.00039 -0.00042 -0.00004 2.03862 R39 2.03790 -0.00021 -0.00027 -0.00006 -0.00033 2.03757 R40 2.65707 -0.00031 -0.00166 0.00123 -0.00043 2.65664 R41 2.65720 -0.00141 -0.00198 0.00016 -0.00182 2.65538 R42 2.03994 -0.00028 -0.00029 -0.00017 -0.00045 2.03949 R43 2.61770 0.00047 0.00054 0.00004 0.00057 2.61827 R44 2.04535 0.00005 0.00076 -0.00066 0.00010 2.04545 R45 2.62020 0.00065 0.00067 0.00010 0.00077 2.62098 R46 2.04272 0.00041 0.00078 -0.00012 0.00066 2.04339 R47 2.65561 -0.00078 -0.00150 0.00050 -0.00101 2.65460 R48 2.04604 -0.00003 0.00022 -0.00026 -0.00004 2.04600 R49 2.65200 -0.00043 -0.00110 0.00055 -0.00056 2.65144 R50 2.04653 -0.00013 0.00011 -0.00032 -0.00021 2.04632 R51 2.69668 0.00073 0.00221 -0.00116 0.00106 2.69774 A1 1.56032 -0.00056 -0.00217 0.00110 -0.00108 1.55924 A2 1.89258 -0.00082 -0.00001 -0.00194 -0.00195 1.89063 A3 2.10568 -0.00098 -0.00186 0.00070 -0.00116 2.10452 A4 1.90535 0.00054 -0.00062 0.00142 0.00080 1.90615 A5 2.27215 0.00044 0.00248 -0.00212 0.00036 2.27251 A6 1.96553 -0.00010 0.00155 -0.00203 -0.00048 1.96505 A7 1.80326 -0.00238 -0.00332 -0.00195 -0.00528 1.79798 A8 1.80524 -0.00249 -0.00339 -0.00305 -0.00643 1.79881 A9 1.87344 0.00028 0.00006 -0.00241 -0.00236 1.87107 A10 1.90489 -0.00067 -0.00148 -0.00055 -0.00204 1.90285 A11 1.92239 0.00021 0.00127 0.00144 0.00272 1.92510 A12 1.92171 -0.00021 0.00040 -0.00186 -0.00147 1.92024 A13 1.90865 -0.00040 -0.00318 0.00441 0.00122 1.90987 A14 1.93189 0.00078 0.00286 -0.00107 0.00179 1.93368 A15 1.95107 0.00038 -0.00251 0.00228 -0.00021 1.95085 A16 1.98667 -0.00064 -0.00313 -0.00069 -0.00380 1.98287 A17 1.85193 -0.00008 0.00082 -0.00007 0.00074 1.85267 A18 1.92329 0.00000 -0.00151 0.00036 -0.00112 1.92217 A19 1.88367 0.00014 0.00491 -0.00125 0.00365 1.88732 A20 1.86071 0.00023 0.00222 -0.00086 0.00135 1.86206 A21 1.96380 -0.00134 -0.00159 -0.00084 -0.00243 1.96137 A22 1.88419 0.00051 0.00103 0.00054 0.00158 1.88578 A23 1.87118 0.00049 0.00237 -0.00187 0.00050 1.87169 A24 1.89962 -0.00012 -0.00459 0.00288 -0.00170 1.89792 A25 1.94366 0.00060 0.00086 0.00047 0.00133 1.94499 A26 1.89955 -0.00010 0.00213 -0.00128 0.00086 1.90041 A27 2.15357 -0.00033 0.00028 -0.00076 -0.00047 2.15310 A28 2.10809 0.00014 -0.00076 0.00095 0.00021 2.10830 A29 2.02153 0.00020 0.00041 -0.00018 0.00023 2.02176 A30 1.93694 -0.00029 -0.00524 0.00391 -0.00133 1.93561 A31 1.93260 0.00004 0.00040 -0.00009 0.00031 1.93291 A32 1.91235 0.00013 0.00173 -0.00111 0.00062 1.91297 A33 1.89902 0.00010 0.00117 -0.00107 0.00010 1.89912 A34 1.89497 0.00002 0.00087 -0.00109 -0.00022 1.89476 A35 1.88686 0.00001 0.00123 -0.00069 0.00054 1.88740 A36 1.97549 0.00063 0.00064 0.00062 0.00127 1.97676 A37 2.10069 -0.00017 0.00142 -0.00170 -0.00027 2.10042 A38 2.20606 -0.00045 -0.00184 0.00095 -0.00088 2.20518 A39 2.08616 -0.00029 -0.00088 0.00043 -0.00045 2.08571 A40 2.03093 0.00038 0.00091 -0.00032 0.00060 2.03152 A41 2.16610 -0.00009 -0.00003 -0.00011 -0.00014 2.16595 A42 2.13681 -0.00013 -0.00076 0.00054 -0.00023 2.13658 A43 2.06546 -0.00014 -0.00367 0.00317 -0.00050 2.06497 A44 2.08088 0.00027 0.00444 -0.00371 0.00073 2.08160 A45 1.99661 0.00000 -0.00051 0.00050 -0.00001 1.99660 A46 2.08709 -0.00123 -0.00425 0.00141 -0.00285 2.08424 A47 2.19949 0.00122 0.00476 -0.00191 0.00285 2.20234 A48 2.04290 -0.00001 0.00096 -0.00088 0.00008 2.04298 A49 2.11251 0.00003 0.00058 -0.00048 0.00010 2.11261 A50 2.12777 -0.00002 -0.00154 0.00136 -0.00018 2.12759 A51 2.06358 0.00008 0.00174 -0.00147 0.00027 2.06384 A52 2.11852 -0.00002 0.00112 -0.00110 0.00002 2.11853 A53 2.10109 -0.00007 -0.00285 0.00257 -0.00029 2.10080 A54 1.92197 0.00133 0.00261 0.00088 0.00349 1.92546 A55 2.14736 -0.00027 -0.00018 -0.00023 -0.00041 2.14695 A56 2.21382 -0.00106 -0.00242 -0.00068 -0.00309 2.21073 A57 1.92677 0.00003 0.00049 -0.00019 0.00030 1.92707 A58 2.10229 -0.00011 0.00062 -0.00106 -0.00044 2.10185 A59 2.25411 0.00008 -0.00111 0.00126 0.00015 2.25426 A60 2.06614 -0.00009 0.00078 -0.00093 -0.00015 2.06599 A61 2.08158 0.00014 0.00154 -0.00118 0.00036 2.08195 A62 2.13546 -0.00006 -0.00232 0.00211 -0.00021 2.13525 A63 2.11678 0.00127 0.00387 -0.00089 0.00297 2.11975 A64 2.09783 -0.00104 -0.00379 0.00140 -0.00239 2.09544 A65 2.06858 -0.00023 -0.00007 -0.00050 -0.00058 2.06800 A66 1.98892 0.00301 0.00472 0.00272 0.00744 1.99636 A67 2.13009 -0.00137 -0.00183 -0.00143 -0.00325 2.12683 A68 2.16417 -0.00163 -0.00289 -0.00128 -0.00418 2.15999 A69 2.11197 0.00014 0.00009 0.00024 0.00033 2.11230 A70 2.10154 -0.00009 -0.00086 0.00060 -0.00026 2.10128 A71 2.06965 -0.00005 0.00077 -0.00083 -0.00007 2.06958 A72 2.11238 -0.00002 -0.00127 0.00110 -0.00017 2.11222 A73 2.08107 -0.00033 -0.00328 0.00209 -0.00119 2.07988 A74 2.08973 0.00034 0.00455 -0.00319 0.00135 2.09109 A75 2.09116 0.00031 0.00158 -0.00077 0.00082 2.09198 A76 2.09571 0.00016 0.00184 -0.00108 0.00076 2.09647 A77 2.09631 -0.00047 -0.00343 0.00185 -0.00158 2.09473 A78 2.09042 0.00056 0.00286 -0.00142 0.00144 2.09185 A79 2.09740 -0.00009 0.00039 -0.00040 -0.00001 2.09739 A80 2.09537 -0.00047 -0.00325 0.00182 -0.00143 2.09394 A81 2.09186 -0.00077 -0.00319 0.00135 -0.00184 2.09002 A82 2.09534 0.00032 0.00093 -0.00017 0.00076 2.09610 A83 2.09599 0.00045 0.00226 -0.00118 0.00108 2.09707 A84 3.14102 0.00004 0.00009 0.00047 0.00056 3.14158 A85 3.14089 0.00001 -0.00001 0.00054 0.00053 3.14142 D1 0.00853 0.00004 -0.00016 0.00139 0.00124 0.00977 D2 3.10638 0.00009 0.00587 -0.00175 0.00411 3.11049 D3 -0.00403 -0.00009 -0.00082 -0.00212 -0.00295 -0.00698 D4 3.13277 -0.00005 -0.00033 -0.00126 -0.00158 3.13119 D5 -2.76684 0.00009 0.00877 -0.00203 0.00674 -2.76010 D6 -0.68444 -0.00038 0.00846 -0.00594 0.00252 -0.68192 D7 1.43986 0.00029 0.01186 -0.00671 0.00515 1.44501 D8 3.13803 0.00006 -0.00144 0.00246 0.00101 3.13904 D9 -0.00587 0.00019 0.00161 0.00371 0.00531 -0.00056 D10 -1.02831 0.00054 0.00326 0.00948 0.01274 -1.01557 D11 1.06821 -0.00009 -0.00273 0.01291 0.01018 1.07839 D12 3.11215 0.00030 0.00155 0.01072 0.01227 3.12442 D13 2.11613 0.00039 -0.00051 0.00793 0.00742 2.12356 D14 -2.07053 -0.00025 -0.00650 0.01137 0.00487 -2.06567 D15 -0.02659 0.00015 -0.00222 0.00917 0.00695 -0.01964 D16 0.00180 -0.00016 -0.00134 -0.00384 -0.00519 -0.00339 D17 -3.13165 -0.00013 -0.00318 -0.00072 -0.00391 -3.13555 D18 3.14079 -0.00002 0.00210 -0.00243 -0.00034 3.14045 D19 0.00735 0.00000 0.00025 0.00069 0.00094 0.00828 D20 -0.01054 0.00003 0.00109 -0.00023 0.00086 -0.00968 D21 -3.10524 -0.00004 -0.00545 0.00322 -0.00224 -3.10748 D22 0.00749 -0.00011 -0.00179 -0.00148 -0.00328 0.00422 D23 -3.13356 -0.00002 -0.00035 0.00010 -0.00025 -3.13381 D24 0.00818 -0.00013 -0.00137 -0.00243 -0.00381 0.00437 D25 -3.13702 -0.00009 -0.00204 -0.00016 -0.00220 -3.13922 D26 0.00301 0.00007 0.00045 0.00219 0.00265 0.00565 D27 3.13606 0.00005 0.00239 -0.00107 0.00132 3.13739 D28 -0.00719 0.00004 0.00061 0.00022 0.00084 -0.00636 D29 3.13808 -0.00000 0.00129 -0.00210 -0.00081 3.13727 D30 -0.95423 0.00003 0.03056 -0.00007 0.03049 -0.92373 D31 1.23895 -0.00017 0.02399 0.00175 0.02574 1.26469 D32 -3.00352 -0.00029 0.02551 0.00027 0.02578 -2.97774 D33 -3.02581 0.00080 0.03208 0.00305 0.03513 -2.99068 D34 -0.83263 0.00060 0.02552 0.00486 0.03037 -0.80226 D35 1.20808 0.00048 0.02703 0.00338 0.03042 1.23849 D36 1.13107 0.00023 0.03034 0.00271 0.03306 1.16413 D37 -2.95894 0.00002 0.02378 0.00452 0.02830 -2.93064 D38 -0.91823 -0.00009 0.02530 0.00304 0.02834 -0.88989 D39 1.13932 -0.00005 -0.00756 0.01503 0.00746 1.14678 D40 -0.94826 0.00023 -0.00481 0.01295 0.00814 -0.94012 D41 -3.04240 0.00007 -0.00501 0.01237 0.00736 -3.03504 D42 -3.09166 -0.00024 -0.00814 0.01069 0.00254 -3.08912 D43 1.10394 0.00005 -0.00539 0.00860 0.00322 1.10716 D44 -0.99020 -0.00012 -0.00559 0.00803 0.00244 -0.98776 D45 -0.97922 -0.00037 -0.01000 0.01428 0.00427 -0.97495 D46 -3.06680 -0.00008 -0.00725 0.01220 0.00495 -3.06185 D47 1.12225 -0.00024 -0.00745 0.01162 0.00417 1.12641 D48 -3.08016 -0.00037 -0.02480 -0.00797 -0.03277 -3.11292 D49 0.06378 -0.00010 -0.01626 -0.01080 -0.02706 0.03672 D50 1.14819 -0.00059 -0.02371 -0.00852 -0.03223 1.11596 D51 -1.99106 -0.00032 -0.01517 -0.01135 -0.02652 -2.01758 D52 -0.97198 -0.00057 -0.02394 -0.00841 -0.03235 -1.00433 D53 2.17196 -0.00029 -0.01540 -0.01124 -0.02665 2.14532 D54 1.13884 -0.00028 -0.00487 -0.00594 -0.01082 1.12802 D55 -0.97211 -0.00023 -0.00311 -0.00715 -0.01026 -0.98237 D56 -3.05185 -0.00036 -0.00598 -0.00554 -0.01152 -3.06337 D57 -1.08879 0.00027 0.00232 -0.00706 -0.00474 -1.09353 D58 3.08345 0.00032 0.00408 -0.00827 -0.00419 3.07926 D59 1.00371 0.00020 0.00121 -0.00666 -0.00545 0.99827 D60 -3.11423 -0.00009 -0.00231 -0.00551 -0.00782 -3.12205 D61 1.05802 -0.00004 -0.00055 -0.00672 -0.00727 1.05075 D62 -1.02172 -0.00016 -0.00342 -0.00511 -0.00852 -1.03025 D63 1.92850 -0.00019 -0.00166 -0.00116 -0.00281 1.92569 D64 -1.26305 -0.00010 0.00529 -0.00477 0.00052 -1.26253 D65 -2.14688 -0.00017 -0.00864 0.00166 -0.00698 -2.15386 D66 0.94476 -0.00008 -0.00169 -0.00196 -0.00365 0.94111 D67 -0.10710 0.00012 -0.00235 -0.00013 -0.00248 -0.10958 D68 2.98453 0.00021 0.00460 -0.00375 0.00085 2.98539 D69 0.00738 -0.00024 0.00129 -0.00233 -0.00104 0.00634 D70 -3.13850 0.00012 0.00471 -0.00201 0.00269 -3.13581 D71 -3.13646 -0.00050 -0.00686 0.00037 -0.00649 3.14024 D72 0.00086 -0.00014 -0.00345 0.00069 -0.00276 -0.00190 D73 3.13787 -0.00006 -0.00421 0.00234 -0.00187 3.13599 D74 0.00519 -0.00013 -0.00500 0.00317 -0.00183 0.00336 D75 -0.00155 0.00019 0.00370 -0.00028 0.00342 0.00187 D76 -3.13423 0.00013 0.00292 0.00055 0.00347 -3.13076 D77 3.13787 0.00035 0.00437 -0.00027 0.00409 -3.14123 D78 -0.00188 0.00028 0.00344 -0.00040 0.00303 0.00116 D79 0.00043 0.00001 0.00105 -0.00058 0.00047 0.00090 D80 -3.13931 -0.00006 0.00012 -0.00071 -0.00059 -3.13990 D81 0.00093 -0.00010 -0.00163 -0.00019 -0.00182 -0.00089 D82 -3.13875 -0.00007 -0.00182 0.00085 -0.00098 -3.13973 D83 3.13353 -0.00004 -0.00087 -0.00100 -0.00187 3.13166 D84 -0.00615 -0.00001 -0.00107 0.00004 -0.00103 -0.00718 D85 -0.00085 0.00013 0.00164 0.00249 0.00413 0.00328 D86 -3.13711 0.00008 0.00108 0.00153 0.00261 -3.13450 D87 3.14016 0.00004 0.00007 0.00079 0.00086 3.14102 D88 0.00390 -0.00001 -0.00049 -0.00017 -0.00066 0.00324 D89 -3.02370 -0.00005 0.00150 -0.00378 -0.00229 -3.02599 D90 0.11984 -0.00008 0.00123 -0.00438 -0.00316 0.11668 D91 0.11851 0.00004 0.00313 -0.00200 0.00113 0.11963 D92 -3.02115 0.00001 0.00286 -0.00261 0.00026 -3.02089 D93 -3.14071 -0.00004 -0.00046 -0.00041 -0.00087 -3.14158 D94 -0.00113 0.00009 0.00130 0.00005 0.00135 0.00023 D95 -0.00098 0.00004 0.00047 -0.00028 0.00020 -0.00078 D96 3.13860 0.00016 0.00224 0.00018 0.00242 3.14102 D97 3.14004 0.00008 0.00076 0.00078 0.00154 3.14158 D98 0.00048 -0.00005 -0.00102 0.00032 -0.00070 -0.00022 D99 -0.00344 0.00005 0.00096 -0.00025 0.00071 -0.00274 D100 3.14018 -0.00008 -0.00082 -0.00071 -0.00154 3.13864 D101 -3.13537 -0.00002 0.00022 -0.00072 -0.00049 -3.13587 D102 0.01260 0.00001 0.00148 -0.00139 0.00009 0.01269 D103 0.00431 0.00001 0.00049 -0.00012 0.00036 0.00467 D104 -3.13090 0.00003 0.00174 -0.00080 0.00095 -3.12995 D105 3.13669 0.00001 -0.00048 0.00078 0.00030 3.13700 D106 -0.00329 0.00001 -0.00097 0.00125 0.00027 -0.00302 D107 -0.00301 -0.00002 -0.00074 0.00020 -0.00055 -0.00356 D108 3.14019 -0.00002 -0.00124 0.00066 -0.00058 3.13962 D109 -0.00261 -0.00000 0.00001 -0.00008 -0.00006 -0.00268 D110 -3.14077 0.00001 0.00052 -0.00017 0.00035 -3.14042 D111 3.13271 -0.00002 -0.00123 0.00059 -0.00064 3.13207 D112 -0.00544 -0.00001 -0.00072 0.00050 -0.00023 -0.00567 D113 0.00004 0.00002 0.00050 -0.00007 0.00043 0.00047 D114 -3.13956 -0.00001 -0.00009 -0.00012 -0.00021 -3.13977 D115 3.14002 0.00002 0.00099 -0.00054 0.00045 3.14047 D116 0.00041 -0.00001 0.00040 -0.00058 -0.00018 0.00023 D117 -0.00045 -0.00000 -0.00027 0.00020 -0.00007 -0.00051 D118 3.14103 0.00002 0.00037 0.00023 0.00060 -3.14156 D119 3.13771 -0.00002 -0.00076 0.00029 -0.00047 3.13723 D120 -0.00401 0.00001 -0.00013 0.00031 0.00019 -0.00382 D121 0.00172 -0.00001 0.00001 -0.00013 -0.00011 0.00161 D122 -3.13975 -0.00003 -0.00062 -0.00015 -0.00078 -3.14053 D123 3.14133 0.00002 0.00060 -0.00008 0.00052 -3.14134 D124 -0.00014 -0.00000 -0.00003 -0.00011 -0.00014 -0.00029 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.142592 0.001800 NO RMS Displacement 0.036089 0.001200 NO Predicted change in Energy=-1.505038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755993 -1.691179 2.560195 2 9 0 -3.579928 -1.156057 1.750031 3 9 0 -7.062999 -1.203691 -1.392675 4 8 0 -0.921246 0.292716 -1.310102 5 7 0 -2.146421 2.084089 0.699774 6 7 0 1.563415 -1.008235 0.219133 7 7 0 -1.831397 2.810434 -0.407591 8 7 0 -3.471846 3.830271 0.754788 9 7 0 8.721792 0.909699 -1.612570 10 6 0 -1.589206 -0.201611 -0.159758 11 6 0 -0.886683 -1.550495 0.242558 12 6 0 -1.450861 0.834179 0.990695 13 6 0 -3.076252 -0.471910 -0.478297 14 6 0 -0.811373 -2.530644 -0.942101 15 6 0 0.485543 -1.361204 0.849602 16 6 0 -3.992638 -0.932308 0.468401 17 6 0 -3.580988 -0.270147 -1.768068 18 6 0 2.671954 -0.962705 1.045897 19 6 0 -5.327132 -1.185900 0.198075 20 6 0 -4.913767 -0.509285 -2.094144 21 6 0 -3.127509 2.709560 1.375218 22 6 0 2.419277 -1.300258 2.352128 23 6 0 -5.760382 -0.963881 -1.098219 24 6 0 3.977195 -0.568620 0.485766 25 6 0 -2.654850 3.843941 -0.330451 26 6 0 5.154985 -0.639471 1.250069 27 6 0 4.064599 -0.108486 -0.839050 28 6 0 6.376282 -0.260386 0.716754 29 6 0 5.281515 0.272597 -1.384534 30 6 0 6.448162 0.200056 -0.608448 31 6 0 7.703889 0.591908 -1.163054 32 1 0 -1.511878 -1.999442 1.015438 33 1 0 -0.394034 1.060924 1.132689 34 1 0 -1.856571 0.449089 1.923135 35 1 0 -0.178941 -2.133767 -1.735283 36 1 0 -1.805719 -2.723424 -1.348142 37 1 0 -0.391602 -3.480688 -0.605444 38 1 0 -1.085056 1.251404 -1.371224 39 1 0 -2.903066 0.076413 -2.535598 40 1 0 -5.995294 -1.540894 0.971272 41 1 0 -5.285962 -0.349153 -3.097794 42 1 0 -3.544150 2.327828 2.294174 43 1 0 3.098059 -1.338566 3.189016 44 1 0 -2.661161 4.624166 -1.076098 45 1 0 5.124890 -0.999545 2.270384 46 1 0 3.165782 -0.051308 -1.437461 47 1 0 7.274409 -0.321965 1.318253 48 1 0 5.332768 0.626765 -2.406559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443301 0.000000 3 F 8.774933 4.691551 0.000000 4 O 4.661347 4.304874 6.321960 0.000000 5 N 5.112516 3.695474 6.273801 2.957984 0.000000 6 N 2.568834 5.368377 8.777877 3.194459 4.853490 7 N 5.980539 4.842080 6.667327 2.825209 1.361276 8 N 7.184742 5.085829 6.545896 4.825311 2.192928 9 N 9.361116 12.919239 15.927159 9.667489 11.173369 10 C 3.888047 2.919115 5.699706 1.419092 2.504737 11 C 2.844225 3.111530 6.398526 2.410264 3.873782 12 C 3.702832 3.011736 6.428799 2.422259 1.459696 13 C 5.040352 2.384783 4.155206 2.433229 2.964046 14 C 3.927774 4.099019 6.406765 2.849360 5.076796 15 C 1.762995 4.169042 7.876109 3.062487 4.338171 16 C 5.244137 1.364907 3.600607 3.754624 3.544108 17 C 6.289880 3.627928 3.624475 2.756950 3.700089 18 C 2.548466 6.294380 10.038626 4.476371 5.711348 19 C 6.545176 2.337132 2.354577 4.885973 4.589277 20 C 7.430068 4.120088 2.365048 4.147065 4.710602 21 C 5.987675 3.910008 6.201843 4.233164 1.345353 22 C 1.721228 6.031067 10.195412 5.206590 5.918587 23 C 7.508402 3.592192 1.356843 5.004115 5.058025 24 C 3.992435 7.684631 11.216851 5.287889 6.676926 25 C 7.115281 5.494011 6.785181 4.071400 2.101652 26 C 4.708890 8.764446 12.513255 6.659131 7.812242 27 C 5.000665 8.138767 11.195062 5.024093 6.764032 28 C 6.085481 10.049676 13.636487 7.593943 8.839305 29 C 6.316458 9.507456 12.432478 6.203240 7.924649 30 C 6.783647 10.390575 13.606505 7.403316 8.895385 31 C 8.206603 11.784140 14.877428 8.631575 10.135350 32 H 2.761256 2.351118 6.103046 3.318278 4.144577 33 H 3.306721 3.930145 7.482048 2.614445 2.074884 34 H 3.436871 2.361443 6.390083 3.369437 2.062487 35 H 4.418271 4.966895 6.955046 2.572861 5.252694 36 H 4.785707 3.899120 5.472711 3.143380 5.236623 37 H 3.813212 4.595388 7.093094 3.875002 5.979108 38 H 5.244455 4.665028 6.462488 0.974501 2.471617 39 H 6.517683 4.510404 4.499998 2.340136 3.882127 40 H 6.937372 2.566819 2.615711 5.857708 5.294152 41 H 8.385648 5.202217 2.606822 4.760104 5.495354 42 H 5.891893 3.526305 6.200547 4.900215 2.134284 43 H 2.450516 6.833703 11.147070 6.249636 6.739100 44 H 8.048798 6.499394 7.310288 4.673706 3.141762 45 H 4.432789 8.721761 12.728092 7.144619 8.052799 46 H 4.947475 7.542226 10.293588 4.103459 6.111235 47 H 6.775465 10.894897 14.618066 8.628722 9.742877 48 H 7.140615 9.994591 12.571140 6.358184 8.228691 6 7 8 9 10 6 N 0.000000 7 N 5.147791 0.000000 8 N 7.003708 2.254389 0.000000 9 N 7.633870 10.790485 12.760053 0.000000 10 C 3.276159 3.031912 4.542775 10.471980 0.000000 11 C 2.509497 4.509199 5.991502 10.090434 1.573177 12 C 3.616027 2.450631 3.621685 10.500741 1.554201 13 C 4.722347 3.511188 4.492856 11.932697 1.544614 14 C 3.050542 5.463813 7.100619 10.157102 2.577106 15 C 1.297646 4.934704 6.528501 8.891293 2.582256 16 C 5.562159 4.409811 4.799521 13.014613 2.589398 17 C 5.564047 3.794990 4.815615 12.360203 2.560967 18 C 1.383645 6.052221 7.797670 6.868325 4.493368 19 C 6.892869 5.343939 5.377173 14.319296 3.881876 20 C 6.895947 4.833839 5.387699 13.717649 3.858655 21 C 6.096171 2.206466 1.326460 12.352017 3.632829 22 C 2.316774 6.525493 7.973654 7.766880 4.856391 23 C 7.441464 5.491752 5.626271 14.611921 4.342864 24 C 2.467933 6.779073 8.655104 5.394408 5.615712 25 C 6.452860 1.323693 1.358460 11.818696 4.187030 26 C 3.754756 7.966128 9.728623 4.828742 6.903872 27 C 2.860983 6.593104 8.651713 4.829542 5.695229 28 C 4.895977 8.835161 10.663983 3.506604 8.013784 29 C 4.246946 7.615021 9.687882 3.506195 6.995124 30 C 5.099571 8.683635 10.650983 2.584810 8.059898 31 C 6.494330 9.819076 11.792462 1.157230 9.380719 32 H 3.327764 5.026132 6.155889 10.958902 2.149246 33 H 2.991255 2.738477 4.157526 9.521428 2.166299 34 H 4.089464 3.317961 3.925117 11.163116 2.198485 35 H 2.849977 5.379452 7.253512 9.407486 2.864325 36 H 4.092589 5.613277 7.081612 11.139928 2.796189 37 H 3.258073 6.456808 8.049116 10.165813 3.519267 38 H 3.827480 1.978936 4.106976 9.815767 1.957823 39 H 5.358587 3.626535 5.024102 11.691179 2.729128 40 H 7.614690 6.178459 5.938356 15.141805 4.741994 41 H 7.638741 5.399464 5.966657 14.142411 4.724387 42 H 6.443782 3.235114 2.152272 12.950949 4.030093 43 H 3.359235 7.378978 8.706664 7.728926 5.871747 44 H 7.158813 2.103577 2.153978 11.985687 5.027613 45 H 4.109965 8.371225 9.976374 5.626744 7.184802 46 H 2.495515 5.849957 7.995669 5.641227 4.925955 47 H 5.856150 9.782953 11.534321 3.493084 8.986806 48 H 4.876014 7.751744 9.888266 3.492270 7.324483 11 12 13 14 15 11 C 0.000000 12 C 2.562162 0.000000 13 C 2.545032 2.550627 0.000000 14 C 1.539409 3.932769 3.095671 0.000000 15 C 1.512395 2.930746 3.903914 2.501956 0.000000 16 C 3.174919 3.139091 1.395695 3.829443 4.514794 17 C 3.597387 3.656193 1.399635 3.669173 4.957750 18 C 3.695234 4.497716 5.967070 4.306291 2.231082 19 C 4.455614 4.442347 2.456364 4.847723 5.851702 20 C 4.770922 4.828337 2.447207 4.716220 6.208378 21 C 4.944926 2.544811 3.682376 6.180145 5.468230 22 C 3.929666 4.624640 6.236851 4.775238 2.449617 23 C 5.088688 5.115521 2.798373 5.193439 6.554651 24 C 4.967952 5.629085 7.119683 5.368308 3.598917 25 C 5.705672 3.500526 4.338894 6.663921 6.192586 26 C 6.192479 6.773191 8.412407 6.631709 4.741831 27 C 5.269200 5.887010 7.159189 5.445418 4.150963 28 C 7.391881 7.908052 9.530125 7.718047 5.994185 29 C 6.634588 7.161143 8.439658 6.721398 5.537329 30 C 7.588716 8.084179 9.548976 7.763305 6.333741 31 C 8.964573 9.407804 10.854126 9.072422 7.744027 32 H 1.090763 2.834386 2.647992 2.145889 2.103459 33 H 2.802596 1.090165 3.484128 4.168727 2.592392 34 H 2.786280 1.087355 2.846530 4.263897 3.148830 35 H 2.180129 4.225807 3.568781 1.089321 2.778494 36 H 2.179614 4.272309 2.727674 1.091218 3.454795 37 H 2.165608 4.720992 4.034385 1.091848 2.716387 38 H 3.239488 2.426221 2.780646 3.816141 3.771547 39 H 3.798787 3.888168 2.136151 3.702858 5.000899 40 H 5.160331 5.127691 3.429982 5.613700 6.484469 41 H 5.652861 5.729225 3.429235 5.424745 7.065158 42 H 5.129585 2.883037 3.967878 6.445641 5.651032 43 H 4.960312 5.499647 7.233422 5.811268 3.506937 44 H 6.558511 4.483354 5.147782 7.391277 7.030983 45 H 6.368253 6.945549 8.665586 6.921239 4.865487 46 H 4.636001 5.290881 6.329289 4.712776 3.759012 47 H 8.322850 8.807628 10.506487 8.681437 6.883920 48 H 7.102103 7.589597 8.696948 7.061469 6.168485 16 17 18 19 20 16 C 0.000000 17 C 2.368482 0.000000 18 C 6.689635 6.891831 0.000000 19 C 1.385013 2.784482 8.046987 0.000000 20 C 2.755733 1.392771 8.222446 2.425478 0.000000 21 C 3.851489 4.354831 6.872246 4.625865 5.058474 22 C 6.693016 7.351213 1.372598 8.041137 8.612114 23 C 2.362248 2.383217 8.700663 1.384693 1.383937 24 C 7.978146 7.892718 1.474009 9.329218 9.257898 25 C 5.023982 4.455356 7.305684 5.720117 5.211899 26 C 9.185628 9.250015 2.512291 10.548936 10.610394 27 C 8.204095 7.703520 2.494429 9.510051 9.074523 28 C 10.393635 10.262634 3.784657 11.751404 11.637366 29 C 9.533890 8.887386 3.773960 10.824752 10.249813 30 C 10.557091 10.106912 4.283529 11.883978 11.480588 31 C 11.907712 11.333915 5.711099 13.221981 12.699795 32 H 2.755394 3.875511 4.310476 3.985737 4.843853 33 H 4.167038 4.510302 3.674628 5.500653 5.771135 34 H 2.930407 4.137136 4.823925 4.206402 5.138429 35 H 4.565524 3.879186 4.151380 5.580340 5.018596 36 H 3.360140 3.057203 5.374115 4.141874 3.888303 37 H 4.540357 4.672414 4.295642 5.501923 5.612080 38 H 4.075150 2.949962 4.985969 5.137933 4.275706 39 H 3.350924 1.081103 6.707289 3.865553 2.140290 40 H 2.152647 3.866220 8.686833 1.081801 3.410380 41 H 3.838034 2.163643 8.993056 3.400675 1.082352 42 H 3.763386 4.822100 7.143231 4.463065 5.402073 43 H 7.605575 8.385933 2.217159 8.941638 9.632697 44 H 5.918843 5.027843 8.009876 6.518266 5.697629 45 H 9.294137 9.624627 2.741828 10.657109 10.957377 46 H 7.459990 6.758410 2.691018 8.723066 8.119119 47 H 11.315526 11.285731 4.654817 12.680695 12.658246 48 H 9.882272 8.981491 4.639591 11.122201 10.314054 21 22 23 24 25 21 C 0.000000 22 C 6.913742 0.000000 23 C 5.152095 8.883967 0.000000 24 C 7.874923 2.538840 9.873483 0.000000 25 C 2.102269 7.707514 5.774855 8.007554 0.000000 26 C 8.934840 3.022460 11.169822 1.405833 9.142896 27 C 8.035595 3.782990 9.865553 1.405169 7.812256 28 C 9.978787 4.406093 12.291771 2.429810 9.975143 29 C 9.179689 4.962753 11.114601 2.430415 8.766497 30 C 10.095842 5.219949 12.273679 2.809599 9.809180 31 C 11.324595 6.622984 13.554014 4.237178 10.889096 32 H 4.991433 4.210651 4.856925 5.697168 6.104336 33 H 3.201360 3.870004 6.154225 4.709731 3.872628 34 H 2.650515 4.639734 5.134667 6.093816 4.152219 35 H 6.467387 4.914510 5.738203 4.965503 6.620927 36 H 6.219417 5.793789 4.335645 6.438051 6.699776 37 H 7.051765 4.626289 5.949870 5.362581 7.671252 38 H 3.720320 5.714427 5.180800 5.690983 3.204483 39 H 4.719992 7.356115 3.363410 7.542062 4.372476 40 H 5.143319 8.530514 2.161231 10.031529 6.469119 41 H 5.832880 9.485619 2.145056 9.934594 5.671241 42 H 1.078791 6.980604 5.220667 8.260168 3.158815 43 H 7.644271 1.078237 9.848490 2.945040 8.505350 44 H 3.145178 8.524223 6.389987 8.571594 1.079250 45 H 9.091802 2.723500 11.394644 2.165124 9.526177 46 H 7.425569 4.059326 8.979103 2.150536 7.090712 47 H 10.834819 5.059472 13.272422 3.409618 10.893263 48 H 9.498219 5.903130 11.282726 3.410582 8.857905 26 27 28 29 30 26 C 0.000000 27 C 2.415637 0.000000 28 C 1.385531 2.790604 0.000000 29 C 2.790880 1.386961 2.428579 0.000000 30 C 2.414788 2.414487 1.404755 1.403081 0.000000 31 C 3.719727 3.720210 2.454104 2.453346 1.427580 32 H 6.808203 6.173486 8.083105 7.554615 8.416474 33 H 5.804888 5.013450 6.910574 6.258572 7.112545 34 H 7.127405 6.557501 8.350963 7.869187 8.685594 35 H 6.292536 4.786714 7.245204 5.977474 7.115827 36 H 7.716538 6.446527 8.790647 7.694566 8.787516 37 H 6.502312 5.593214 7.610703 6.846779 7.767256 38 H 7.027425 5.352706 7.894094 6.441387 7.644380 39 H 8.931738 7.173620 9.838573 8.267454 9.548543 40 H 11.190129 10.321361 12.440271 11.662117 12.663571 41 H 11.313778 9.622518 12.270558 10.723498 12.007837 42 H 9.250403 8.581712 10.373141 9.780042 10.620684 43 H 2.911906 4.321182 4.245149 5.317959 5.292569 44 H 9.706135 8.227396 10.428257 9.061864 10.137614 45 H 1.082406 3.403936 2.127463 3.873151 3.387885 46 H 3.394949 1.081313 3.871907 2.141037 3.394770 47 H 2.144160 3.873294 1.082694 3.410307 2.160409 48 H 3.873744 2.146144 3.410432 1.082866 2.158561 31 32 33 34 35 31 C 0.000000 32 H 9.817906 0.000000 33 H 8.430110 3.260240 0.000000 34 H 10.047257 2.634014 1.771487 0.000000 35 H 8.360369 3.059613 4.298556 4.782218 0.000000 36 H 10.072652 2.489378 4.740113 4.557267 1.773127 37 H 9.079314 2.465029 4.862855 4.897243 1.770863 38 H 8.816112 4.055407 2.604491 3.477319 3.523204 39 H 10.707806 4.342169 4.552014 4.595034 3.598091 40 H 14.027537 4.507020 6.178157 4.689893 6.442584 41 H 13.166816 5.821155 6.619386 6.132507 5.578795 42 H 11.894714 4.948794 3.588499 2.552499 6.889629 43 H 6.624267 5.139330 4.709644 5.417243 5.968232 44 H 11.122092 7.040423 4.766057 5.203272 7.229496 45 H 4.579569 6.827985 5.999867 7.138622 6.742586 46 H 4.591670 5.629604 4.529351 6.063666 3.951267 47 H 2.678900 8.950110 7.794346 9.183421 8.255855 48 H 2.677636 8.090501 6.746186 8.394309 6.200814 36 37 38 39 40 36 H 0.000000 37 H 1.767704 0.000000 38 H 4.039696 4.843552 0.000000 39 H 3.233158 4.762974 2.457952 0.000000 40 H 4.932605 6.135975 6.115116 4.947291 0.000000 41 H 4.561857 6.322427 4.815645 2.485028 4.298918 42 H 6.465583 7.217008 4.543234 5.367174 4.767095 43 H 6.822805 5.582504 6.708367 8.413494 9.362072 44 H 7.402221 8.429773 3.734533 4.782334 7.301790 45 H 8.006175 6.697622 7.542647 9.418239 11.208891 46 H 5.644821 5.010777 4.446468 6.168723 9.588857 47 H 9.763473 8.511514 8.921292 10.889990 13.330086 48 H 7.956256 7.272111 6.530740 8.255211 12.018048 41 42 43 44 45 41 H 0.000000 42 H 6.266854 0.000000 43 H 10.525908 7.639511 0.000000 44 H 5.975846 4.172718 9.322767 0.000000 45 H 11.731419 9.285700 2.250970 10.170922 0.000000 46 H 8.618434 8.037946 4.802698 7.479566 4.299462 47 H 13.314096 11.181013 4.687764 11.353973 2.446651 48 H 10.685863 10.187747 6.337737 9.036163 4.955996 46 47 48 46 H 0.000000 47 H 4.954597 0.000000 48 H 2.468757 4.306308 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2706947 0.0615339 0.0585475 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.3876293634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.002872 -0.004105 0.003589 Rot= 1.000000 0.000089 -0.000015 -0.000025 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42933267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1642 724. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 789. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82539725 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225048 0.000108743 -0.000184401 2 9 0.000183864 0.000163699 -0.000066772 3 9 -0.000125945 -0.000030634 0.000011604 4 8 0.000083772 0.000317345 0.000010486 5 7 -0.000169557 -0.000170988 -0.000242661 6 7 0.000232836 0.000012021 0.000165681 7 7 0.000255462 -0.000055038 0.000198224 8 7 0.000020499 -0.000125158 -0.000154328 9 7 -0.000327926 -0.000090883 0.000156237 10 6 0.000079641 -0.000257383 0.000350738 11 6 -0.000082867 0.000246796 -0.000385408 12 6 -0.000242257 0.000012112 -0.000167885 13 6 0.000105696 0.000107045 -0.000368908 14 6 0.000029148 0.000104102 0.000046665 15 6 0.000205105 -0.000138037 0.000159608 16 6 0.000204257 -0.000054628 0.000248989 17 6 0.000265385 -0.000036888 0.000255421 18 6 -0.000158023 0.000183097 -0.000262466 19 6 -0.000203277 0.000006862 -0.000168988 20 6 -0.000267183 -0.000092710 0.000042968 21 6 0.000489283 0.000347015 -0.000031449 22 6 0.000026441 -0.000139518 0.000135848 23 6 0.000264484 0.000077897 -0.000017425 24 6 0.000034781 0.000038181 -0.000170718 25 6 -0.000256724 -0.000056058 0.000088886 26 6 -0.000106915 0.000091859 -0.000248431 27 6 -0.000174921 -0.000170218 0.000347065 28 6 -0.000233789 0.000046617 -0.000248294 29 6 0.000182214 -0.000077005 0.000353529 30 6 0.000019096 0.000001322 0.000036735 31 6 0.000584732 0.000157956 -0.000270466 32 1 -0.000104331 -0.000145090 0.000123095 33 1 0.000039802 -0.000058387 -0.000002802 34 1 -0.000151522 -0.000171006 0.000160475 35 1 -0.000025989 0.000068962 0.000098135 36 1 -0.000136970 0.000041522 -0.000036726 37 1 0.000032155 -0.000055401 -0.000010443 38 1 -0.000289405 -0.000180613 -0.000000769 39 1 0.000104524 -0.000012710 -0.000016211 40 1 0.000028184 0.000006626 -0.000034808 41 1 0.000016550 0.000003808 0.000070530 42 1 -0.000105089 -0.000043135 0.000020160 43 1 -0.000015606 -0.000001761 -0.000044840 44 1 -0.000016800 0.000061251 0.000020178 45 1 -0.000031370 -0.000041971 0.000069402 46 1 -0.000163309 -0.000037918 0.000023610 47 1 0.000063887 0.000037631 -0.000084647 48 1 0.000063026 0.000000669 0.000025574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584732 RMS 0.000166746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569624 RMS 0.000130883 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-04 DEPred=-1.51D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7473D-01 Trust test= 9.83D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00236 0.00250 0.00344 0.00617 0.00765 Eigenvalues --- 0.00919 0.01104 0.01173 0.01409 0.01573 Eigenvalues --- 0.01583 0.01645 0.01696 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02352 0.02449 Eigenvalues --- 0.02492 0.02526 0.02634 0.03566 0.04622 Eigenvalues --- 0.04822 0.04947 0.05390 0.05469 0.05629 Eigenvalues --- 0.05856 0.06577 0.06884 0.09406 0.12832 Eigenvalues --- 0.14719 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.17002 Eigenvalues --- 0.17105 0.18497 0.19109 0.21917 0.22211 Eigenvalues --- 0.22567 0.22772 0.23142 0.23647 0.23865 Eigenvalues --- 0.23954 0.24100 0.24676 0.24741 0.24892 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25407 0.26339 0.27190 0.27343 0.28233 Eigenvalues --- 0.28598 0.29302 0.31366 0.32011 0.34563 Eigenvalues --- 0.34622 0.34682 0.34752 0.34962 0.35138 Eigenvalues --- 0.35237 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35756 0.35792 0.35802 0.36079 0.36142 Eigenvalues --- 0.36233 0.37260 0.40826 0.41394 0.41931 Eigenvalues --- 0.42235 0.42719 0.43215 0.44933 0.45052 Eigenvalues --- 0.46108 0.46406 0.46659 0.46926 0.47297 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50615 Eigenvalues --- 0.50817 0.52490 0.52668 0.53946 0.57900 Eigenvalues --- 0.60759 0.65217 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.93350597D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00489 0.34184 0.23069 0.42257 Iteration 1 RMS(Cart)= 0.01393828 RMS(Int)= 0.00003754 Iteration 2 RMS(Cart)= 0.00008127 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33158 -0.00022 0.00379 -0.00401 -0.00022 3.33136 R2 3.25265 0.00012 0.00326 -0.00304 0.00022 3.25287 R3 2.57930 -0.00003 0.00219 -0.00217 0.00002 2.57932 R4 2.56406 0.00012 -0.00600 0.00597 -0.00003 2.56403 R5 2.68169 -0.00006 -0.00408 0.00388 -0.00020 2.68149 R6 1.84154 -0.00013 -0.00042 0.00033 -0.00009 1.84145 R7 2.57244 -0.00009 -0.00035 0.00013 -0.00021 2.57222 R8 2.75843 -0.00011 -0.00217 0.00202 -0.00015 2.75828 R9 2.54235 -0.00013 0.00279 -0.00273 0.00007 2.54241 R10 2.45220 -0.00012 -0.00307 0.00291 -0.00016 2.45204 R11 2.61471 -0.00038 -0.00113 0.00074 -0.00040 2.61431 R12 2.50142 0.00010 0.00073 -0.00061 0.00013 2.50154 R13 2.50665 -0.00010 -0.00319 0.00292 -0.00027 2.50638 R14 2.56712 -0.00021 -0.00127 0.00105 -0.00022 2.56690 R15 2.18685 -0.00037 -0.00097 0.00083 -0.00014 2.18671 R16 2.97287 -0.00039 0.00293 -0.00372 -0.00078 2.97209 R17 2.93702 -0.00029 0.00057 -0.00106 -0.00049 2.93652 R18 2.91890 -0.00057 -0.00066 -0.00005 -0.00071 2.91819 R19 2.90906 -0.00019 -0.00026 0.00001 -0.00025 2.90881 R20 2.85801 -0.00003 -0.00047 0.00033 -0.00013 2.85788 R21 2.06124 0.00021 0.00111 -0.00080 0.00031 2.06155 R22 2.06011 0.00003 0.00018 -0.00012 0.00006 2.06017 R23 2.05480 0.00025 0.00036 -0.00009 0.00027 2.05508 R24 2.63748 -0.00022 -0.00093 0.00074 -0.00019 2.63729 R25 2.64493 -0.00035 -0.00017 -0.00013 -0.00031 2.64462 R26 2.05852 -0.00006 -0.00067 0.00062 -0.00005 2.05847 R27 2.06210 0.00013 0.00039 -0.00027 0.00012 2.06223 R28 2.06329 0.00006 0.00017 -0.00009 0.00008 2.06337 R29 2.61730 0.00011 -0.00038 0.00048 0.00010 2.61740 R30 2.63196 0.00018 -0.00063 0.00078 0.00015 2.63211 R31 2.04299 0.00007 0.00039 -0.00031 0.00009 2.04307 R32 2.59383 0.00015 -0.00035 0.00050 0.00015 2.59399 R33 2.78547 -0.00010 0.00039 -0.00052 -0.00012 2.78535 R34 2.61669 -0.00007 0.00107 -0.00113 -0.00006 2.61663 R35 2.04431 -0.00004 -0.00001 -0.00004 -0.00006 2.04425 R36 2.61526 -0.00009 0.00091 -0.00097 -0.00006 2.61520 R37 2.04535 -0.00007 0.00009 -0.00017 -0.00008 2.04526 R38 2.03862 0.00007 0.00049 -0.00042 0.00007 2.03869 R39 2.03757 -0.00004 0.00000 -0.00007 -0.00006 2.03751 R40 2.65664 -0.00018 -0.00153 0.00135 -0.00019 2.65645 R41 2.65538 -0.00046 -0.00054 0.00006 -0.00048 2.65491 R42 2.03949 0.00003 0.00011 -0.00011 -0.00000 2.03948 R43 2.61827 0.00011 0.00007 0.00006 0.00012 2.61840 R44 2.04545 0.00008 0.00079 -0.00070 0.00009 2.04554 R45 2.62098 0.00022 0.00003 0.00019 0.00021 2.62119 R46 2.04339 0.00012 0.00027 -0.00010 0.00016 2.04355 R47 2.65460 -0.00025 -0.00078 0.00051 -0.00027 2.65433 R48 2.04600 0.00000 0.00030 -0.00029 0.00001 2.04600 R49 2.65144 -0.00018 -0.00075 0.00057 -0.00018 2.65126 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04629 R51 2.69774 0.00029 0.00156 -0.00123 0.00033 2.69807 A1 1.55924 -0.00007 -0.00149 0.00132 -0.00017 1.55907 A2 1.89063 -0.00030 0.00198 -0.00269 -0.00071 1.88992 A3 2.10452 -0.00018 -0.00097 0.00065 -0.00031 2.10421 A4 1.90615 -0.00003 -0.00154 0.00152 -0.00002 1.90613 A5 2.27251 0.00022 0.00250 -0.00217 0.00033 2.27284 A6 1.96505 0.00007 0.00230 -0.00227 0.00003 1.96508 A7 1.79798 -0.00003 0.00131 -0.00171 -0.00039 1.79759 A8 1.79881 -0.00000 0.00234 -0.00284 -0.00049 1.79831 A9 1.87107 0.00009 0.00225 -0.00205 0.00021 1.87128 A10 1.90285 -0.00008 0.00038 -0.00059 -0.00020 1.90266 A11 1.92510 -0.00000 -0.00112 0.00109 -0.00004 1.92507 A12 1.92024 0.00016 0.00191 -0.00154 0.00038 1.92062 A13 1.90987 -0.00014 -0.00482 0.00457 -0.00025 1.90962 A14 1.93368 -0.00002 0.00144 -0.00153 -0.00009 1.93359 A15 1.95085 -0.00019 -0.00277 0.00222 -0.00053 1.95032 A16 1.98287 -0.00003 0.00006 -0.00055 -0.00047 1.98240 A17 1.85267 0.00010 0.00030 0.00008 0.00037 1.85304 A18 1.92217 0.00016 -0.00069 0.00072 0.00006 1.92223 A19 1.88732 0.00000 0.00219 -0.00182 0.00037 1.88769 A20 1.86206 -0.00003 0.00126 -0.00095 0.00031 1.86236 A21 1.96137 -0.00018 0.00062 -0.00106 -0.00044 1.96093 A22 1.88578 -0.00003 -0.00023 -0.00010 -0.00032 1.88545 A23 1.87169 0.00023 0.00212 -0.00124 0.00089 1.87257 A24 1.89792 0.00000 -0.00364 0.00309 -0.00055 1.89737 A25 1.94499 -0.00002 -0.00042 0.00063 0.00021 1.94520 A26 1.90041 0.00001 0.00165 -0.00142 0.00023 1.90064 A27 2.15310 -0.00053 0.00081 -0.00152 -0.00069 2.15241 A28 2.10830 0.00029 -0.00110 0.00146 0.00037 2.10867 A29 2.02176 0.00025 0.00024 0.00008 0.00032 2.02208 A30 1.93561 -0.00016 -0.00485 0.00429 -0.00055 1.93506 A31 1.93291 -0.00006 0.00017 -0.00027 -0.00010 1.93281 A32 1.91297 0.00008 0.00142 -0.00112 0.00030 1.91328 A33 1.89912 0.00008 0.00126 -0.00121 0.00006 1.89918 A34 1.89476 0.00004 0.00124 -0.00115 0.00009 1.89485 A35 1.88740 0.00003 0.00091 -0.00069 0.00022 1.88762 A36 1.97676 0.00009 -0.00050 0.00069 0.00020 1.97696 A37 2.10042 0.00001 0.00193 -0.00188 0.00006 2.10048 A38 2.20518 -0.00010 -0.00129 0.00110 -0.00017 2.20501 A39 2.08571 -0.00025 -0.00058 0.00021 -0.00036 2.08534 A40 2.03152 0.00035 0.00046 0.00003 0.00050 2.03202 A41 2.16595 -0.00009 0.00010 -0.00024 -0.00014 2.16582 A42 2.13658 -0.00014 -0.00066 0.00043 -0.00023 2.13635 A43 2.06497 0.00000 -0.00381 0.00368 -0.00013 2.06484 A44 2.08160 0.00014 0.00448 -0.00412 0.00036 2.08196 A45 1.99660 -0.00002 -0.00059 0.00055 -0.00003 1.99657 A46 2.08424 -0.00033 -0.00219 0.00151 -0.00069 2.08355 A47 2.20234 0.00035 0.00278 -0.00206 0.00072 2.20306 A48 2.04298 -0.00005 0.00106 -0.00109 -0.00003 2.04295 A49 2.11261 0.00003 0.00058 -0.00053 0.00005 2.11266 A50 2.12759 0.00002 -0.00164 0.00162 -0.00002 2.12758 A51 2.06384 -0.00000 0.00178 -0.00171 0.00006 2.06391 A52 2.11853 0.00001 0.00130 -0.00127 0.00002 2.11856 A53 2.10080 -0.00000 -0.00307 0.00298 -0.00009 2.10072 A54 1.92546 0.00007 -0.00034 0.00069 0.00035 1.92581 A55 2.14695 0.00000 0.00017 -0.00016 0.00001 2.14696 A56 2.21073 -0.00007 0.00020 -0.00054 -0.00034 2.21039 A57 1.92707 -0.00007 0.00028 -0.00031 -0.00002 1.92704 A58 2.10185 0.00005 0.00116 -0.00113 0.00004 2.10189 A59 2.25426 0.00002 -0.00145 0.00143 -0.00001 2.25425 A60 2.06599 -0.00007 0.00106 -0.00116 -0.00010 2.06590 A61 2.08195 0.00003 0.00145 -0.00137 0.00008 2.08203 A62 2.13525 0.00004 -0.00252 0.00253 0.00001 2.13526 A63 2.11975 0.00035 0.00161 -0.00090 0.00071 2.12046 A64 2.09544 -0.00028 -0.00210 0.00152 -0.00058 2.09486 A65 2.06800 -0.00006 0.00048 -0.00062 -0.00013 2.06786 A66 1.99636 -0.00001 -0.00178 0.00234 0.00056 1.99691 A67 2.12683 0.00005 0.00106 -0.00120 -0.00014 2.12669 A68 2.15999 -0.00004 0.00072 -0.00113 -0.00041 2.15958 A69 2.11230 0.00004 -0.00022 0.00029 0.00007 2.11237 A70 2.10128 -0.00005 -0.00075 0.00063 -0.00012 2.10116 A71 2.06958 0.00001 0.00097 -0.00092 0.00005 2.06963 A72 2.11222 -0.00003 -0.00132 0.00124 -0.00008 2.11213 A73 2.07988 -0.00011 -0.00269 0.00233 -0.00036 2.07952 A74 2.09109 0.00014 0.00401 -0.00357 0.00044 2.09153 A75 2.09198 0.00014 0.00105 -0.00078 0.00027 2.09225 A76 2.09647 0.00005 0.00142 -0.00120 0.00021 2.09669 A77 2.09473 -0.00018 -0.00247 0.00199 -0.00049 2.09425 A78 2.09185 0.00020 0.00194 -0.00151 0.00043 2.09228 A79 2.09739 -0.00003 0.00047 -0.00047 -0.00000 2.09739 A80 2.09394 -0.00017 -0.00241 0.00199 -0.00043 2.09351 A81 2.09002 -0.00029 -0.00194 0.00138 -0.00055 2.08946 A82 2.09610 0.00013 0.00035 -0.00012 0.00023 2.09633 A83 2.09707 0.00016 0.00159 -0.00127 0.00032 2.09739 A84 3.14158 -0.00002 -0.00051 0.00014 -0.00037 3.14121 A85 3.14142 -0.00002 -0.00052 0.00012 -0.00040 3.14102 D1 0.00977 -0.00003 -0.00138 0.00059 -0.00079 0.00897 D2 3.11049 0.00003 0.00287 -0.00159 0.00127 3.11176 D3 -0.00698 0.00005 0.00191 -0.00117 0.00075 -0.00623 D4 3.13119 0.00001 0.00116 -0.00101 0.00015 3.13134 D5 -2.76010 -0.00026 0.00411 -0.00713 -0.00302 -2.76313 D6 -0.68192 -0.00007 0.00788 -0.01044 -0.00256 -0.68448 D7 1.44501 -0.00014 0.00921 -0.01203 -0.00282 1.44219 D8 3.13904 -0.00008 -0.00266 0.00180 -0.00086 3.13818 D9 -0.00056 -0.00013 -0.00331 0.00161 -0.00170 -0.00226 D10 -1.01557 0.00003 -0.00893 0.01016 0.00123 -1.01434 D11 1.07839 -0.00010 -0.01322 0.01328 0.00006 1.07845 D12 3.12442 0.00001 -0.01027 0.01091 0.00063 3.12505 D13 2.12356 0.00010 -0.00815 0.01041 0.00226 2.12582 D14 -2.06567 -0.00003 -0.01244 0.01353 0.00109 -2.06457 D15 -0.01964 0.00008 -0.00949 0.01115 0.00167 -0.01798 D16 -0.00339 0.00015 0.00348 -0.00161 0.00188 -0.00152 D17 -3.13555 -0.00000 0.00009 -0.00023 -0.00014 -3.13570 D18 3.14045 0.00008 0.00277 -0.00184 0.00093 3.14138 D19 0.00828 -0.00007 -0.00063 -0.00046 -0.00108 0.00720 D20 -0.00968 0.00001 0.00043 0.00018 0.00060 -0.00907 D21 -3.10748 -0.00007 -0.00420 0.00260 -0.00161 -3.10909 D22 0.00422 0.00003 0.00112 -0.00113 -0.00001 0.00420 D23 -3.13381 0.00001 -0.00016 0.00009 -0.00007 -3.13388 D24 0.00437 0.00008 0.00213 -0.00111 0.00102 0.00538 D25 -3.13922 0.00002 -0.00023 0.00038 0.00015 -3.13907 D26 0.00565 -0.00009 -0.00203 0.00086 -0.00117 0.00448 D27 3.13739 0.00007 0.00152 -0.00059 0.00094 3.13833 D28 -0.00636 0.00001 -0.00013 0.00020 0.00006 -0.00630 D29 3.13727 0.00007 0.00228 -0.00133 0.00095 3.13822 D30 -0.92373 -0.00000 0.00607 -0.00367 0.00240 -0.92133 D31 1.26469 0.00003 0.00298 -0.00131 0.00166 1.26635 D32 -2.97774 0.00004 0.00474 -0.00273 0.00202 -2.97573 D33 -2.99068 -0.00004 0.00323 -0.00093 0.00230 -2.98837 D34 -0.80226 -0.00001 0.00015 0.00142 0.00157 -0.80069 D35 1.23849 0.00000 0.00191 0.00001 0.00192 1.24042 D36 1.16413 -0.00003 0.00335 -0.00102 0.00233 1.16646 D37 -2.93064 0.00000 0.00026 0.00134 0.00160 -2.92904 D38 -0.88989 0.00001 0.00202 -0.00007 0.00195 -0.88793 D39 1.14678 -0.00029 -0.01432 -0.00054 -0.01486 1.13192 D40 -0.94012 -0.00014 -0.01202 -0.00180 -0.01382 -0.95393 D41 -3.03504 -0.00014 -0.01145 -0.00243 -0.01388 -3.04892 D42 -3.08912 -0.00014 -0.01027 -0.00424 -0.01451 -3.10363 D43 1.10716 0.00001 -0.00796 -0.00550 -0.01346 1.09370 D44 -0.98776 0.00001 -0.00739 -0.00613 -0.01352 -1.00129 D45 -0.97495 -0.00022 -0.01410 -0.00053 -0.01463 -0.98958 D46 -3.06185 -0.00006 -0.01180 -0.00179 -0.01359 -3.07543 D47 1.12641 -0.00007 -0.01123 -0.00242 -0.01365 1.11277 D48 -3.11292 0.00015 0.00682 0.00591 0.01273 -3.10020 D49 0.03672 0.00015 0.01084 0.00227 0.01311 0.04983 D50 1.11596 0.00012 0.00764 0.00501 0.01265 1.12861 D51 -2.01758 0.00013 0.01166 0.00137 0.01303 -2.00455 D52 -1.00433 0.00003 0.00751 0.00489 0.01240 -0.99193 D53 2.14532 0.00003 0.01153 0.00125 0.01278 2.15810 D54 1.12802 -0.00004 0.00488 -0.00573 -0.00086 1.12716 D55 -0.98237 0.00001 0.00641 -0.00690 -0.00049 -0.98286 D56 -3.06337 -0.00004 0.00427 -0.00517 -0.00090 -3.06427 D57 -1.09353 0.00003 0.00739 -0.00727 0.00012 -1.09341 D58 3.07926 0.00008 0.00892 -0.00844 0.00049 3.07975 D59 0.99827 0.00003 0.00679 -0.00671 0.00008 0.99835 D60 -3.12205 -0.00003 0.00501 -0.00549 -0.00049 -3.12253 D61 1.05075 0.00002 0.00653 -0.00666 -0.00012 1.05063 D62 -1.03025 -0.00003 0.00440 -0.00493 -0.00053 -1.03078 D63 1.92569 0.00003 0.00091 -0.00233 -0.00143 1.92426 D64 -1.26253 0.00011 0.00578 -0.00484 0.00094 -1.26159 D65 -2.15386 -0.00012 -0.00325 0.00080 -0.00246 -2.15631 D66 0.94111 -0.00005 0.00162 -0.00171 -0.00009 0.94102 D67 -0.10958 -0.00006 -0.00030 -0.00152 -0.00181 -0.11139 D68 2.98539 0.00002 0.00457 -0.00402 0.00055 2.98594 D69 0.00634 0.00006 0.00274 -0.00182 0.00092 0.00725 D70 -3.13581 -0.00000 0.00271 -0.00254 0.00016 -3.13564 D71 3.14024 0.00006 -0.00110 0.00166 0.00056 3.14080 D72 -0.00190 -0.00000 -0.00113 0.00094 -0.00020 -0.00210 D73 3.13599 -0.00001 -0.00298 0.00276 -0.00022 3.13577 D74 0.00336 0.00002 -0.00380 0.00397 0.00017 0.00353 D75 0.00187 -0.00000 0.00074 -0.00061 0.00014 0.00201 D76 -3.13076 0.00002 -0.00008 0.00060 0.00052 -3.13023 D77 -3.14123 -0.00006 0.00070 -0.00130 -0.00060 3.14135 D78 0.00116 -0.00005 0.00073 -0.00128 -0.00055 0.00061 D79 0.00090 0.00001 0.00073 -0.00060 0.00013 0.00103 D80 -3.13990 0.00001 0.00076 -0.00058 0.00019 -3.13972 D81 -0.00089 0.00001 0.00000 -0.00002 -0.00002 -0.00090 D82 -3.13973 0.00000 -0.00108 0.00104 -0.00003 -3.13976 D83 3.13166 -0.00002 0.00079 -0.00120 -0.00041 3.13125 D84 -0.00718 -0.00002 -0.00029 -0.00014 -0.00043 -0.00760 D85 0.00328 -0.00005 -0.00212 0.00153 -0.00059 0.00269 D86 -3.13450 -0.00001 -0.00129 0.00136 0.00007 -3.13443 D87 3.14102 -0.00004 -0.00076 0.00023 -0.00053 3.14049 D88 0.00324 0.00001 0.00006 0.00006 0.00013 0.00337 D89 -3.02599 -0.00001 0.00401 -0.00467 -0.00066 -3.02664 D90 0.11668 -0.00001 0.00455 -0.00529 -0.00074 0.11593 D91 0.11963 -0.00003 0.00259 -0.00330 -0.00072 0.11892 D92 -3.02089 -0.00003 0.00313 -0.00393 -0.00080 -3.02169 D93 -3.14158 0.00000 0.00032 -0.00038 -0.00006 3.14155 D94 0.00023 -0.00000 0.00010 -0.00010 0.00001 0.00024 D95 -0.00078 -0.00001 0.00029 -0.00040 -0.00012 -0.00090 D96 3.14102 -0.00001 0.00007 -0.00012 -0.00005 3.14097 D97 3.14158 -0.00001 -0.00067 0.00067 0.00000 3.14159 D98 -0.00022 -0.00000 -0.00045 0.00039 -0.00006 -0.00029 D99 -0.00274 -0.00000 0.00040 -0.00038 0.00002 -0.00271 D100 3.13864 0.00000 0.00062 -0.00067 -0.00004 3.13860 D101 -3.13587 0.00000 0.00075 -0.00078 -0.00003 -3.13589 D102 0.01269 0.00000 0.00165 -0.00158 0.00008 0.01277 D103 0.00467 0.00000 0.00021 -0.00016 0.00006 0.00473 D104 -3.12995 0.00000 0.00112 -0.00096 0.00016 -3.12979 D105 3.13700 -0.00000 -0.00087 0.00086 -0.00000 3.13700 D106 -0.00302 -0.00000 -0.00142 0.00139 -0.00002 -0.00304 D107 -0.00356 -0.00000 -0.00034 0.00025 -0.00008 -0.00364 D108 3.13962 -0.00000 -0.00089 0.00078 -0.00011 3.13951 D109 -0.00268 -0.00000 0.00008 -0.00010 -0.00002 -0.00269 D110 -3.14042 0.00000 0.00027 -0.00022 0.00004 -3.14037 D111 3.13207 -0.00000 -0.00082 0.00070 -0.00012 3.13195 D112 -0.00567 -0.00000 -0.00063 0.00057 -0.00006 -0.00573 D113 0.00047 0.00000 0.00017 -0.00010 0.00007 0.00054 D114 -3.13977 -0.00000 0.00010 -0.00014 -0.00004 -3.13981 D115 3.14047 0.00000 0.00072 -0.00063 0.00009 3.14056 D116 0.00023 -0.00000 0.00065 -0.00067 -0.00002 0.00021 D117 -0.00051 0.00000 -0.00025 0.00025 0.00000 -0.00051 D118 -3.14156 0.00000 -0.00015 0.00025 0.00009 -3.14147 D119 3.13723 -0.00000 -0.00043 0.00037 -0.00006 3.13717 D120 -0.00382 0.00000 -0.00033 0.00037 0.00004 -0.00378 D121 0.00161 -0.00000 0.00013 -0.00015 -0.00003 0.00158 D122 -3.14053 -0.00000 0.00003 -0.00015 -0.00012 -3.14065 D123 -3.14134 0.00000 0.00020 -0.00011 0.00008 -3.14125 D124 -0.00029 0.00000 0.00010 -0.00011 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.100212 0.001800 NO RMS Displacement 0.013953 0.001200 NO Predicted change in Energy=-2.502375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752068 -1.702893 2.556453 2 9 0 -3.585199 -1.138520 1.757872 3 9 0 -7.066448 -1.208508 -1.386886 4 8 0 -0.925804 0.292167 -1.307416 5 7 0 -2.133392 2.082711 0.700226 6 7 0 1.559742 -1.010702 0.218200 7 7 0 -1.801704 2.806458 -0.403829 8 7 0 -3.441198 3.842615 0.746102 9 7 0 8.711844 0.930236 -1.609899 10 6 0 -1.592298 -0.206544 -0.158248 11 6 0 -0.889368 -1.556397 0.238445 12 6 0 -1.453367 0.825340 0.995290 13 6 0 -3.079194 -0.476246 -0.476174 14 6 0 -0.812476 -2.530355 -0.951037 15 6 0 0.482372 -1.368256 0.846768 16 6 0 -3.996969 -0.926389 0.473955 17 6 0 -3.582247 -0.285138 -1.768049 18 6 0 2.667588 -0.965718 1.045573 19 6 0 -5.331814 -1.179766 0.204887 20 6 0 -4.915327 -0.524648 -2.092955 21 6 0 -3.112492 2.718651 1.368817 22 6 0 2.414920 -1.308508 2.350526 23 6 0 -5.763595 -0.968558 -1.093667 24 6 0 3.971785 -0.566764 0.486628 25 6 0 -2.615690 3.847945 -0.332605 26 6 0 5.150166 -0.636417 1.249949 27 6 0 4.057265 -0.102973 -0.836769 28 6 0 6.370178 -0.252551 0.716948 29 6 0 5.273013 0.282912 -1.381767 30 6 0 6.440423 0.211631 -0.606885 31 6 0 7.694959 0.608326 -1.161195 32 1 0 -1.514659 -2.009574 1.009003 33 1 0 -0.395420 1.041183 1.145918 34 1 0 -1.870422 0.442459 1.923796 35 1 0 -0.180234 -2.128180 -1.741665 36 1 0 -1.806521 -2.721997 -1.358524 37 1 0 -0.391566 -3.481697 -0.619375 38 1 0 -1.092588 1.250465 -1.365771 39 1 0 -2.902693 0.052801 -2.538039 40 1 0 -6.001295 -1.526399 0.980691 41 1 0 -5.286492 -0.372886 -3.098239 42 1 0 -3.540579 2.340715 2.284115 43 1 0 3.093306 -1.348274 3.187624 44 1 0 -2.608131 4.628686 -1.077697 45 1 0 5.121591 -0.999428 2.269319 46 1 0 3.157731 -0.046840 -1.434357 47 1 0 7.268945 -0.313252 1.317586 48 1 0 5.322888 0.639891 -2.402865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446137 0.000000 3 F 8.770607 4.691855 0.000000 4 O 4.661009 4.302934 6.321855 0.000000 5 N 5.109037 3.688182 6.286748 2.948719 0.000000 6 N 2.568831 5.371904 8.776479 3.194200 4.841570 7 N 5.968188 4.839076 6.693571 2.811643 1.361163 8 N 7.184254 5.084892 6.573121 4.811427 2.193108 9 N 9.362153 12.916614 15.924148 9.663483 11.148275 10 C 3.886479 2.917491 5.699105 1.418983 2.504086 11 C 2.844105 3.122626 6.396800 2.410021 3.873493 12 C 3.700424 2.997163 6.427907 2.421786 1.459617 13 C 5.037862 2.384452 4.154973 2.432798 2.970979 14 C 3.928738 4.118664 6.406982 2.847187 5.074630 15 C 1.762878 4.174688 7.873971 3.062756 4.332767 16 C 5.243387 1.364917 3.600559 3.753693 3.546661 17 C 6.284714 3.627725 3.624576 2.757200 3.714602 18 C 2.548608 6.295600 10.036297 4.475634 5.697507 19 C 6.543481 2.337547 2.354469 4.885342 4.595544 20 C 7.424596 4.120067 2.365062 4.147355 4.726452 21 C 5.991273 3.905455 6.216932 4.222754 1.345388 22 C 1.721343 6.031713 10.191889 5.206068 5.908553 23 C 7.504432 3.592433 1.356827 5.003932 5.070175 24 C 3.992686 7.684463 11.214477 5.286089 6.658718 25 C 7.106353 5.493166 6.818245 4.055802 2.101286 26 C 4.710371 8.764514 12.511029 6.657311 7.793976 27 C 4.999803 8.137063 11.192044 5.020819 6.742685 28 C 6.086907 10.048782 13.633888 7.591188 8.818415 29 C 6.316007 9.505037 12.429266 6.199270 7.901190 30 C 6.784504 10.388844 13.603704 7.399901 8.872417 31 C 8.207703 11.781952 14.874508 8.627798 10.111142 32 H 2.761649 2.367843 6.099538 3.318216 4.150298 33 H 3.291852 3.911558 7.481900 2.619386 2.074601 34 H 3.446773 2.338266 6.378479 3.369810 2.063178 35 H 4.418583 4.981965 6.956408 2.569538 5.244927 36 H 4.786648 3.922120 5.473417 3.140614 5.237415 37 H 3.815485 4.619641 7.092991 3.873094 5.978123 38 H 5.244895 4.655911 6.460186 0.974453 2.458505 39 H 6.511036 4.509979 4.500324 2.340901 3.898553 40 H 6.937008 2.567485 2.615536 5.856895 5.297642 41 H 8.379061 5.202154 2.606767 4.760770 5.513649 42 H 5.903538 3.519091 6.205238 4.892105 2.134349 43 H 2.450618 6.833054 11.142993 6.248974 6.728832 44 H 8.036597 6.500445 7.351532 4.657080 3.141397 45 H 4.435092 8.722908 12.726345 7.143685 8.037189 46 H 4.945330 7.539841 10.290071 4.099549 6.089944 47 H 6.777579 10.894373 14.615716 8.626186 9.722434 48 H 7.139738 9.991421 12.567595 6.353509 8.204085 6 7 8 9 10 6 N 0.000000 7 N 5.124154 0.000000 8 N 6.988760 2.254751 0.000000 9 N 7.632939 10.747535 12.717277 0.000000 10 C 3.274713 3.030238 4.542242 10.467804 0.000000 11 C 2.509249 4.503263 5.993237 10.088756 1.572762 12 C 3.612996 2.450245 3.621812 10.494262 1.553942 13 C 4.720967 3.523260 4.503062 11.928625 1.544239 14 C 3.050226 5.455234 7.099662 10.154923 2.576186 15 C 1.297563 4.920288 6.523627 8.890585 2.581451 16 C 5.563232 4.418579 4.808986 13.011665 2.588493 17 C 5.559828 3.819607 4.835204 12.355033 2.560768 18 C 1.383434 6.025334 7.779911 6.868712 4.491343 19 C 6.893643 5.359310 5.393669 14.316770 3.881109 20 C 6.892330 4.862517 5.413529 13.713127 3.858342 21 C 6.087837 2.206388 1.326317 12.324208 3.633136 22 C 2.316642 6.503794 7.962560 7.768410 4.854490 23 C 7.440030 5.515724 5.650281 14.608569 4.342280 24 C 2.467202 6.745718 8.629152 5.394868 5.612900 25 C 6.429936 1.323760 1.358345 11.766798 4.185285 26 C 3.754429 7.932015 9.701913 4.828942 6.901350 27 C 2.859118 6.555894 8.619750 4.830151 5.691106 28 C 4.895288 8.797348 10.631761 3.506651 8.010563 29 C 4.245199 7.574713 9.650740 3.506656 6.990641 30 C 5.098618 8.643322 10.614191 2.584915 8.056100 31 C 6.493449 9.777116 11.752123 1.157159 9.376730 32 H 3.327920 5.027192 6.166749 10.958216 2.149284 33 H 2.982206 2.737800 4.157480 9.515729 2.165685 34 H 4.097165 3.318290 3.926240 11.167331 2.198514 35 H 2.849095 5.363733 7.243843 9.404272 2.862485 36 H 4.092226 5.610284 7.084896 11.137235 2.795364 37 H 3.258059 6.447934 8.050487 10.164564 3.518669 38 H 3.828407 1.961961 4.085978 9.812698 1.957217 39 H 5.351749 3.653718 5.043636 11.684554 2.729065 40 H 7.616864 6.190889 5.952768 15.140102 4.741144 41 H 7.633904 5.432479 5.996209 14.137422 4.724223 42 H 6.443080 3.235065 2.151991 12.933471 4.031062 43 H 3.359055 7.356728 8.695177 7.731481 5.869693 44 H 7.131144 2.103554 2.153637 11.920722 5.025610 45 H 4.110229 8.340414 9.954241 5.626887 7.183179 46 H 2.492698 5.813716 7.964178 5.642134 4.921050 47 H 5.855774 9.745386 11.502391 3.492619 8.983936 48 H 4.873982 7.710381 9.847976 3.492581 7.319464 11 12 13 14 15 11 C 0.000000 12 C 2.561948 0.000000 13 C 2.544159 2.550028 0.000000 14 C 1.539277 3.931872 3.095621 0.000000 15 C 1.512324 2.929335 3.902641 2.501841 0.000000 16 C 3.179553 3.132133 1.395594 3.839831 4.516495 17 C 3.590782 3.660783 1.399473 3.657888 4.952933 18 C 3.694900 4.493627 5.964964 4.306435 2.230859 19 C 4.458510 4.437065 2.456234 4.856405 5.852546 20 C 4.765321 4.831655 2.446980 4.707465 6.203934 21 C 4.949349 2.544965 3.689507 6.182544 5.467942 22 C 3.929460 4.620997 6.234435 4.775910 2.449408 23 C 5.087059 5.114673 2.798157 5.193567 6.552645 24 C 4.967069 5.623963 7.116985 5.367655 3.598346 25 C 5.702035 3.500063 4.351330 6.657082 6.180426 26 C 6.192372 6.768177 8.409965 6.632076 4.741988 27 C 5.266660 5.880924 7.155307 5.442391 4.149109 28 C 7.391210 7.902353 9.527025 7.717583 5.993991 29 C 6.631974 7.154635 8.435388 6.718122 5.535609 30 C 7.587248 8.078088 9.545332 7.761537 6.333050 31 C 8.963018 9.401563 10.850250 9.070388 7.743398 32 H 1.090925 2.835609 2.646624 2.146167 2.103744 33 H 2.795517 1.090197 3.483736 4.162576 2.581745 34 H 2.792544 1.087500 2.839895 4.268670 3.158214 35 H 2.179597 4.223158 3.568518 1.089296 2.777862 36 H 2.179473 4.271856 2.727937 1.091283 3.454701 37 H 2.165743 4.720713 4.034426 1.091888 2.716611 38 H 3.239334 2.426005 2.778401 3.813799 3.772735 39 H 3.788385 3.896379 2.135961 3.682428 4.993494 40 H 5.165620 5.120013 3.429862 5.627019 6.486977 41 H 5.645251 5.734594 3.429004 5.411281 7.059293 42 H 5.138207 2.883382 3.970811 6.452603 5.657435 43 H 4.960107 5.495740 7.230740 5.812139 3.506705 44 H 6.552987 4.482879 5.161788 7.381889 7.015561 45 H 6.369167 6.941397 8.663967 6.922975 4.866420 46 H 4.632066 5.284515 6.324692 4.707864 3.755958 47 H 8.322741 8.802215 10.503719 8.681679 6.884205 48 H 7.098754 7.582841 8.692116 7.056978 6.166309 16 17 18 19 20 16 C 0.000000 17 C 2.368496 0.000000 18 C 6.689141 6.887677 0.000000 19 C 1.385067 2.784568 8.046304 0.000000 20 C 2.755686 1.392850 8.218607 2.425432 0.000000 21 C 3.856085 4.368448 6.862097 4.634413 5.074748 22 C 6.691775 7.346834 1.372680 8.039417 8.607641 23 C 2.362242 2.383303 8.698345 1.384662 1.383905 24 C 7.976874 7.888364 1.473945 9.328028 9.254015 25 C 5.035150 4.480748 7.278994 5.739696 5.244686 26 C 9.184569 9.245904 2.512648 10.547952 10.606679 27 C 8.201628 7.698222 2.493741 9.507857 9.069908 28 C 10.391864 10.258024 3.784941 11.749833 11.633238 29 C 9.530932 8.881865 3.773499 10.822165 10.245009 30 C 10.554735 10.101930 4.283813 11.881941 11.476217 31 C 11.905051 11.328810 5.711559 13.219693 12.695319 32 H 2.760694 3.867896 4.310703 3.988215 4.836497 33 H 4.158609 4.517322 3.663296 5.494192 5.776824 34 H 2.915131 4.133940 4.831953 4.191360 5.132352 35 H 4.573919 3.869263 4.150916 5.588142 5.011570 36 H 3.373462 3.042893 5.374183 4.153363 3.877165 37 H 4.552351 4.660246 4.296583 5.512200 5.601786 38 H 4.069239 2.952678 4.986479 5.132643 4.277050 39 H 3.350874 1.081148 6.701319 3.865682 2.140618 40 H 2.152700 3.866276 8.687238 1.081771 3.410298 41 H 3.837942 2.163690 8.988326 3.400551 1.082307 42 H 3.762837 4.828754 7.141976 4.463799 5.409157 43 H 7.603551 8.381644 2.217198 8.939114 9.628140 44 H 5.932567 5.056793 7.977396 6.542292 5.736789 45 H 9.293912 9.621193 2.742412 10.656833 10.954204 46 H 7.456875 6.752440 2.689727 8.720265 8.113958 47 H 11.314083 11.281414 4.655340 12.679435 12.654366 48 H 9.878717 8.975528 4.639000 11.119092 10.308891 21 22 23 24 25 21 C 0.000000 22 C 6.908982 0.000000 23 C 5.166013 8.880662 0.000000 24 C 7.858701 2.539317 9.870988 0.000000 25 C 2.101655 7.687343 5.804070 7.972179 0.000000 26 C 8.918638 3.023995 11.167499 1.405735 9.106179 27 C 8.014461 3.782785 9.862279 1.404916 7.771246 28 C 9.958615 4.407686 12.288998 2.429829 9.932848 29 C 9.155065 4.962996 11.111071 2.430235 8.720197 30 C 10.072076 5.221281 12.270610 2.809954 9.762745 31 C 11.298470 6.624595 13.550787 4.237710 10.839335 32 H 5.003863 4.211029 4.853700 5.696985 6.109232 33 H 3.200947 3.856182 6.154033 4.700280 3.872150 34 H 2.651751 4.648886 5.123754 6.100440 4.152602 35 H 6.462585 4.914541 5.739211 4.964128 6.605374 36 H 6.224516 5.794443 4.336258 6.437269 6.698612 37 H 7.056959 4.628113 5.949750 5.362733 7.665026 38 H 3.703181 5.715052 5.178457 5.690482 3.183421 39 H 4.734373 7.350390 3.363651 7.535975 4.398798 40 H 5.149396 8.529748 2.161168 10.031317 6.486188 41 H 5.851364 9.480304 2.144938 9.929982 5.709407 42 H 1.078826 6.984928 5.225180 8.253485 3.158225 43 H 7.639362 1.078203 9.844711 2.945821 8.484417 44 H 3.144526 8.499061 6.425446 8.528488 1.079248 45 H 9.079379 2.725471 11.392889 2.165004 9.493817 46 H 7.404148 4.058191 8.975282 2.150160 7.050929 47 H 10.815234 5.061527 13.269916 3.409696 10.851024 48 H 9.471138 5.903157 11.278795 3.410376 8.809007 26 27 28 29 30 26 C 0.000000 27 C 2.415240 0.000000 28 C 1.385595 2.790336 0.000000 29 C 2.790373 1.387073 2.427982 0.000000 30 C 2.414908 2.414800 1.404611 1.402985 0.000000 31 C 3.720077 3.720755 2.454297 2.453644 1.427756 32 H 6.809075 6.171575 8.083507 7.552732 8.415947 33 H 5.794711 5.006650 6.901527 6.252623 7.105576 34 H 7.134893 6.561684 8.357453 7.872793 8.690671 35 H 6.291921 4.782960 7.243664 5.973340 7.113054 36 H 7.716817 6.443253 8.790003 7.690892 8.785397 37 H 6.503905 5.590629 7.611460 6.844046 7.766395 38 H 7.026684 5.350947 7.892380 6.438734 7.642077 39 H 8.925940 7.166561 9.832310 8.260271 9.541928 40 H 11.190158 10.320074 12.439678 11.660396 12.662443 41 H 11.309288 9.617323 12.265728 10.718185 12.002875 42 H 9.244559 8.569642 10.363598 9.764868 10.607134 43 H 2.914103 4.321542 4.247675 5.318949 5.294789 44 H 9.660767 8.177662 10.375802 9.005035 10.080098 45 H 1.082456 3.403558 2.127593 3.872693 3.387998 46 H 3.394539 1.081400 3.871724 2.141476 3.395229 47 H 2.144350 3.873029 1.082697 3.409643 2.159987 48 H 3.873221 2.146230 3.409765 1.082849 2.158201 31 32 33 34 35 31 C 0.000000 32 H 9.817343 0.000000 33 H 8.424035 3.252470 0.000000 34 H 10.051925 2.641190 1.771778 0.000000 35 H 8.357277 3.059564 4.292937 4.785450 0.000000 36 H 10.070160 2.489561 4.735500 4.559769 1.773196 37 H 9.078201 2.465786 4.855175 4.904462 1.770933 38 H 8.813353 4.055311 2.615038 3.475507 3.519792 39 H 10.701146 4.331459 4.564521 4.596236 3.578082 40 H 14.026122 4.512667 6.168113 4.672254 6.454309 41 H 13.161800 5.811618 6.628352 6.128226 5.567335 42 H 11.878917 4.965409 3.588357 2.553944 6.889837 43 H 6.626894 5.139752 4.695665 5.426102 5.968434 44 H 11.060016 7.043898 4.765578 5.203621 7.210463 45 H 4.579904 6.829978 5.988617 7.147494 6.743250 46 H 4.592418 5.626149 4.523991 6.066212 3.945684 47 H 2.678647 8.951225 7.785015 9.190572 8.254893 48 H 2.677585 8.087802 6.741953 8.396587 6.195462 36 37 38 39 40 36 H 0.000000 37 H 1.767932 0.000000 38 H 4.036113 4.841684 0.000000 39 H 3.208169 4.741277 2.466798 0.000000 40 H 4.949496 6.152436 6.108376 4.947390 0.000000 41 H 4.544791 6.306328 4.819289 2.485464 4.298744 42 H 6.473549 7.228211 4.528020 5.375371 4.765355 43 H 6.823700 5.584718 6.708842 8.408224 9.360237 44 H 7.399593 8.420306 3.713789 4.812285 7.323632 45 H 8.007948 6.700829 7.542673 9.413129 11.209677 46 H 5.639681 5.005991 4.444426 6.160907 9.586934 47 H 9.763591 8.513183 8.919689 10.884028 13.329835 48 H 7.951189 7.267964 6.527381 8.247613 12.015755 41 42 43 44 45 41 H 0.000000 42 H 6.275474 0.000000 43 H 10.520668 7.644175 0.000000 44 H 6.022618 4.172056 9.296419 0.000000 45 H 11.727379 9.283855 2.253645 10.130488 0.000000 46 H 8.612764 8.024638 4.802144 7.431885 4.298999 47 H 13.309473 11.172446 4.690871 11.301185 2.446990 48 H 10.680271 10.169643 6.338564 8.975947 4.955521 46 47 48 46 H 0.000000 47 H 4.954417 0.000000 48 H 2.469314 4.305505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702034 0.0616607 0.0586221 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9164944634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000209 0.000819 0.000838 Rot= 1.000000 -0.000050 -0.000070 0.000004 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2360 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1641 723. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82540588 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112712 0.000033154 -0.000188132 2 9 0.000087001 -0.000096637 -0.000099740 3 9 -0.000140733 -0.000023077 -0.000002937 4 8 0.000090711 -0.000319984 -0.000020547 5 7 -0.000204735 -0.000240064 0.000098516 6 7 0.000133532 -0.000040845 0.000089820 7 7 -0.000236726 0.000250994 0.000191023 8 7 0.000236635 -0.000091419 -0.000221953 9 7 -0.000203466 -0.000061616 0.000082847 10 6 0.000007751 -0.000040387 0.000150936 11 6 -0.000072076 0.000143766 -0.000263628 12 6 0.000119712 0.000055937 0.000023306 13 6 0.000072692 0.000157851 -0.000281996 14 6 -0.000006263 0.000018242 0.000034338 15 6 0.000091538 -0.000117488 0.000215426 16 6 0.000081848 -0.000045784 0.000215949 17 6 0.000175050 -0.000065457 0.000139222 18 6 -0.000096735 0.000122212 -0.000122374 19 6 -0.000124418 -0.000002502 -0.000071884 20 6 -0.000207301 -0.000070224 0.000022263 21 6 0.000288575 -0.000003506 0.000053746 22 6 0.000050185 -0.000068744 0.000085985 23 6 0.000275367 0.000058373 -0.000015187 24 6 0.000045927 0.000004380 -0.000081331 25 6 -0.000205149 0.000287832 -0.000134095 26 6 -0.000039824 0.000066820 -0.000137923 27 6 -0.000087308 -0.000076098 0.000139444 28 6 -0.000155943 0.000007252 -0.000112060 29 6 0.000097943 -0.000046547 0.000194480 30 6 -0.000003254 0.000000272 -0.000012039 31 6 0.000338893 0.000105829 -0.000132536 32 1 -0.000124785 -0.000128557 0.000126427 33 1 -0.000028784 0.000032024 -0.000015179 34 1 -0.000006947 -0.000021309 -0.000012130 35 1 -0.000030264 0.000034743 0.000083823 36 1 -0.000080762 0.000022686 -0.000018720 37 1 0.000005369 -0.000032366 -0.000008821 38 1 -0.000047937 0.000172207 -0.000041814 39 1 0.000080049 0.000036318 0.000007821 40 1 0.000010224 0.000006550 -0.000017359 41 1 0.000010074 0.000005229 0.000037118 42 1 -0.000056890 -0.000050432 0.000022501 43 1 0.000010913 -0.000004732 -0.000025401 44 1 -0.000013178 0.000046371 -0.000012412 45 1 -0.000019694 -0.000026461 0.000054486 46 1 -0.000069468 -0.000017811 0.000015499 47 1 0.000036713 0.000017933 -0.000036406 48 1 0.000028650 0.000005074 0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338893 RMS 0.000116552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439789 RMS 0.000092504 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.62D-06 DEPred=-2.50D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 5.36D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00278 0.00612 0.00701 0.00829 Eigenvalues --- 0.00906 0.01100 0.01178 0.01453 0.01578 Eigenvalues --- 0.01595 0.01669 0.01696 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02267 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02442 Eigenvalues --- 0.02483 0.02528 0.02910 0.03632 0.04743 Eigenvalues --- 0.04827 0.04994 0.05432 0.05464 0.05620 Eigenvalues --- 0.05848 0.06604 0.07124 0.09371 0.12875 Eigenvalues --- 0.14276 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16057 0.16871 Eigenvalues --- 0.17214 0.18366 0.19258 0.21780 0.22019 Eigenvalues --- 0.22132 0.22548 0.22796 0.23354 0.23648 Eigenvalues --- 0.23956 0.24061 0.24422 0.24734 0.24910 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25413 0.26744 0.27219 0.28039 0.28592 Eigenvalues --- 0.28806 0.30943 0.31804 0.32626 0.34463 Eigenvalues --- 0.34572 0.34676 0.34782 0.35028 0.35171 Eigenvalues --- 0.35228 0.35575 0.35616 0.35636 0.35707 Eigenvalues --- 0.35746 0.35791 0.35804 0.36077 0.36176 Eigenvalues --- 0.36237 0.38042 0.40509 0.41378 0.41692 Eigenvalues --- 0.42180 0.42704 0.43213 0.44524 0.45064 Eigenvalues --- 0.45956 0.46400 0.46693 0.47021 0.47234 Eigenvalues --- 0.47532 0.47882 0.48196 0.48474 0.50321 Eigenvalues --- 0.51142 0.52362 0.52961 0.53827 0.58165 Eigenvalues --- 0.61017 0.65216 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.88740099D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56719 0.44352 -0.02340 -0.00780 0.02048 Iteration 1 RMS(Cart)= 0.00766489 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33136 -0.00017 0.00021 -0.00104 -0.00083 3.33052 R2 3.25287 0.00008 0.00003 0.00020 0.00023 3.25310 R3 2.57932 -0.00005 0.00007 -0.00024 -0.00017 2.57915 R4 2.56403 0.00014 -0.00019 0.00066 0.00046 2.56450 R5 2.68149 0.00002 -0.00011 0.00015 0.00004 2.68153 R6 1.84145 0.00018 0.00003 0.00012 0.00015 1.84160 R7 2.57222 0.00022 -0.00002 0.00009 0.00008 2.57230 R8 2.75828 0.00027 -0.00001 0.00045 0.00043 2.75871 R9 2.54241 -0.00015 0.00013 -0.00040 -0.00027 2.54215 R10 2.45204 -0.00003 -0.00006 0.00003 -0.00003 2.45201 R11 2.61431 -0.00017 0.00006 -0.00065 -0.00060 2.61372 R12 2.50154 0.00007 0.00001 0.00018 0.00018 2.50173 R13 2.50638 0.00015 -0.00009 0.00013 0.00003 2.50641 R14 2.56690 -0.00024 0.00000 -0.00047 -0.00046 2.56644 R15 2.18671 -0.00023 0.00001 -0.00021 -0.00020 2.18651 R16 2.97209 -0.00008 0.00023 -0.00141 -0.00118 2.97091 R17 2.93652 0.00015 0.00014 -0.00035 -0.00021 2.93631 R18 2.91819 -0.00029 0.00026 -0.00164 -0.00137 2.91682 R19 2.90881 -0.00011 0.00008 -0.00057 -0.00049 2.90832 R20 2.85788 0.00005 -0.00002 0.00001 -0.00001 2.85787 R21 2.06155 0.00021 -0.00005 0.00069 0.00064 2.06219 R22 2.06017 -0.00002 0.00000 0.00001 0.00001 2.06018 R23 2.05508 -0.00000 -0.00008 0.00037 0.00029 2.05537 R24 2.63729 -0.00001 0.00004 -0.00021 -0.00016 2.63713 R25 2.64462 -0.00021 0.00009 -0.00071 -0.00061 2.64401 R26 2.05847 -0.00007 0.00001 -0.00015 -0.00014 2.05833 R27 2.06223 0.00008 -0.00004 0.00030 0.00025 2.06248 R28 2.06337 0.00003 -0.00002 0.00014 0.00013 2.06349 R29 2.61740 0.00006 -0.00004 0.00024 0.00021 2.61761 R30 2.63211 0.00012 -0.00007 0.00043 0.00036 2.63247 R31 2.04307 0.00006 -0.00002 0.00019 0.00017 2.04324 R32 2.59399 0.00006 -0.00005 0.00032 0.00027 2.59426 R33 2.78535 -0.00003 0.00004 -0.00025 -0.00021 2.78514 R34 2.61663 -0.00004 0.00004 -0.00021 -0.00017 2.61646 R35 2.04425 -0.00002 0.00001 -0.00011 -0.00010 2.04415 R36 2.61520 -0.00008 0.00004 -0.00026 -0.00022 2.61498 R37 2.04526 -0.00004 0.00003 -0.00019 -0.00016 2.04510 R38 2.03869 0.00006 -0.00001 0.00016 0.00014 2.03883 R39 2.03751 -0.00001 0.00001 -0.00010 -0.00009 2.03742 R40 2.65645 -0.00010 0.00001 -0.00027 -0.00026 2.65619 R41 2.65491 -0.00020 0.00010 -0.00087 -0.00077 2.65414 R42 2.03948 0.00004 -0.00002 0.00009 0.00007 2.03955 R43 2.61840 0.00002 -0.00002 0.00018 0.00016 2.61855 R44 2.04554 0.00006 -0.00001 0.00018 0.00017 2.04572 R45 2.62119 0.00011 -0.00005 0.00042 0.00037 2.62156 R46 2.04355 0.00005 -0.00003 0.00028 0.00025 2.04380 R47 2.65433 -0.00011 0.00004 -0.00045 -0.00040 2.65393 R48 2.04600 0.00001 0.00001 0.00000 0.00001 2.04601 R49 2.65126 -0.00010 0.00003 -0.00032 -0.00029 2.65097 R50 2.04629 -0.00000 0.00001 -0.00007 -0.00005 2.04623 R51 2.69807 0.00015 -0.00004 0.00055 0.00050 2.69857 A1 1.55907 0.00000 -0.00003 -0.00002 -0.00005 1.55902 A2 1.88992 0.00003 0.00031 -0.00103 -0.00071 1.88921 A3 2.10421 0.00044 0.00009 0.00078 0.00087 2.10508 A4 1.90613 -0.00027 -0.00002 -0.00058 -0.00060 1.90553 A5 2.27284 -0.00017 -0.00007 -0.00019 -0.00026 2.27258 A6 1.96508 0.00006 0.00004 -0.00004 0.00000 1.96508 A7 1.79759 0.00028 -0.00004 0.00038 0.00034 1.79792 A8 1.79831 0.00021 -0.00003 -0.00012 -0.00016 1.79816 A9 1.87128 0.00002 -0.00021 0.00035 0.00014 1.87142 A10 1.90266 -0.00002 0.00006 0.00041 0.00047 1.90312 A11 1.92507 0.00002 0.00014 -0.00035 -0.00021 1.92486 A12 1.92062 0.00019 -0.00017 0.00139 0.00122 1.92184 A13 1.90962 -0.00027 0.00007 -0.00159 -0.00152 1.90810 A14 1.93359 0.00006 0.00009 -0.00017 -0.00007 1.93352 A15 1.95032 -0.00016 0.00011 -0.00107 -0.00096 1.94936 A16 1.98240 0.00013 0.00001 0.00019 0.00021 1.98260 A17 1.85304 0.00002 -0.00008 0.00043 0.00035 1.85339 A18 1.92223 0.00005 -0.00012 0.00050 0.00038 1.92261 A19 1.88769 0.00000 0.00010 -0.00030 -0.00020 1.88749 A20 1.86236 -0.00004 -0.00003 0.00028 0.00025 1.86261 A21 1.96093 0.00030 0.00014 0.00031 0.00045 1.96138 A22 1.88545 -0.00002 0.00028 0.00006 0.00034 1.88579 A23 1.87257 -0.00018 -0.00038 0.00004 -0.00033 1.87224 A24 1.89737 -0.00007 0.00007 -0.00023 -0.00016 1.89721 A25 1.94520 -0.00008 -0.00010 -0.00031 -0.00041 1.94479 A26 1.90064 0.00005 -0.00001 0.00015 0.00014 1.90078 A27 2.15241 -0.00016 0.00032 -0.00153 -0.00122 2.15119 A28 2.10867 0.00003 -0.00019 0.00074 0.00055 2.10922 A29 2.02208 0.00013 -0.00013 0.00077 0.00065 2.02272 A30 1.93506 -0.00010 0.00001 -0.00081 -0.00079 1.93427 A31 1.93281 -0.00004 0.00007 -0.00035 -0.00029 1.93252 A32 1.91328 0.00005 -0.00005 0.00060 0.00055 1.91382 A33 1.89918 0.00005 0.00002 0.00002 0.00004 1.89922 A34 1.89485 0.00003 -0.00001 0.00018 0.00017 1.89502 A35 1.88762 0.00001 -0.00004 0.00039 0.00035 1.88798 A36 1.97696 0.00002 -0.00004 0.00030 0.00026 1.97722 A37 2.10048 0.00002 0.00003 0.00001 0.00003 2.10051 A38 2.20501 -0.00004 -0.00001 -0.00019 -0.00020 2.20481 A39 2.08534 -0.00006 0.00013 -0.00064 -0.00052 2.08483 A40 2.03202 0.00014 -0.00018 0.00104 0.00086 2.03288 A41 2.16582 -0.00008 0.00006 -0.00040 -0.00034 2.16547 A42 2.13635 -0.00006 0.00007 -0.00046 -0.00039 2.13597 A43 2.06484 -0.00004 -0.00009 -0.00001 -0.00010 2.06474 A44 2.08196 0.00010 0.00002 0.00046 0.00048 2.08244 A45 1.99657 -0.00001 -0.00001 -0.00002 -0.00003 1.99654 A46 2.08355 -0.00012 0.00008 -0.00101 -0.00093 2.08262 A47 2.20306 0.00013 -0.00008 0.00104 0.00096 2.20402 A48 2.04295 -0.00003 0.00006 -0.00022 -0.00016 2.04279 A49 2.11266 0.00002 0.00000 0.00007 0.00007 2.11273 A50 2.12758 0.00001 -0.00006 0.00015 0.00009 2.12766 A51 2.06391 -0.00002 0.00005 -0.00011 -0.00007 2.06384 A52 2.11856 0.00001 0.00003 -0.00006 -0.00003 2.11853 A53 2.10072 0.00001 -0.00008 0.00018 0.00010 2.10081 A54 1.92581 0.00006 0.00002 0.00052 0.00054 1.92635 A55 2.14696 -0.00003 -0.00003 -0.00006 -0.00009 2.14687 A56 2.21039 -0.00003 -0.00000 -0.00043 -0.00043 2.20996 A57 1.92704 -0.00006 0.00003 -0.00021 -0.00017 1.92687 A58 2.10189 0.00005 0.00000 0.00012 0.00012 2.10201 A59 2.25425 0.00001 -0.00003 0.00008 0.00005 2.25429 A60 2.06590 -0.00006 0.00007 -0.00039 -0.00032 2.06557 A61 2.08203 0.00001 0.00003 -0.00002 0.00001 2.08204 A62 2.13526 0.00005 -0.00010 0.00041 0.00031 2.13557 A63 2.12046 0.00013 -0.00011 0.00111 0.00100 2.12146 A64 2.09486 -0.00010 0.00006 -0.00081 -0.00075 2.09411 A65 2.06786 -0.00003 0.00005 -0.00029 -0.00025 2.06762 A66 1.99691 -0.00028 0.00007 -0.00019 -0.00013 1.99679 A67 2.12669 0.00016 -0.00006 0.00035 0.00029 2.12698 A68 2.15958 0.00012 -0.00000 -0.00017 -0.00017 2.15941 A69 2.11237 0.00002 -0.00002 0.00014 0.00012 2.11249 A70 2.10116 -0.00003 0.00001 -0.00020 -0.00019 2.10097 A71 2.06963 0.00001 0.00001 0.00006 0.00006 2.06970 A72 2.11213 -0.00002 -0.00002 -0.00006 -0.00008 2.11205 A73 2.07952 -0.00005 0.00001 -0.00044 -0.00043 2.07909 A74 2.09153 0.00007 0.00001 0.00050 0.00051 2.09204 A75 2.09225 0.00008 -0.00004 0.00048 0.00044 2.09268 A76 2.09669 0.00002 -0.00001 0.00027 0.00026 2.09695 A77 2.09425 -0.00009 0.00005 -0.00075 -0.00070 2.09355 A78 2.09228 0.00010 -0.00005 0.00069 0.00064 2.09292 A79 2.09739 -0.00002 0.00002 -0.00006 -0.00005 2.09734 A80 2.09351 -0.00008 0.00003 -0.00062 -0.00059 2.09293 A81 2.08946 -0.00014 0.00008 -0.00095 -0.00087 2.08860 A82 2.09633 0.00006 -0.00005 0.00044 0.00039 2.09671 A83 2.09739 0.00009 -0.00003 0.00051 0.00048 2.09787 A84 3.14121 0.00001 0.00014 -0.00022 -0.00008 3.14113 A85 3.14102 0.00000 0.00019 -0.00055 -0.00037 3.14066 D1 0.00897 0.00000 0.00037 -0.00130 -0.00093 0.00805 D2 3.11176 0.00001 -0.00024 0.00190 0.00166 3.11342 D3 -0.00623 0.00001 -0.00042 0.00167 0.00126 -0.00497 D4 3.13134 0.00000 -0.00011 0.00042 0.00031 3.13165 D5 -2.76313 -0.00019 0.00201 -0.00730 -0.00529 -2.76841 D6 -0.68448 0.00003 0.00172 -0.00523 -0.00351 -0.68799 D7 1.44219 0.00010 0.00197 -0.00539 -0.00343 1.43877 D8 3.13818 -0.00001 0.00034 -0.00130 -0.00096 3.13722 D9 -0.00226 -0.00004 0.00090 -0.00404 -0.00314 -0.00540 D10 -1.01434 -0.00003 -0.00032 0.00235 0.00204 -1.01230 D11 1.07845 0.00005 0.00004 0.00229 0.00234 1.08078 D12 3.12505 0.00001 -0.00002 0.00252 0.00250 3.12755 D13 2.12582 0.00001 -0.00101 0.00575 0.00474 2.13056 D14 -2.06457 0.00009 -0.00065 0.00569 0.00504 -2.05954 D15 -0.01798 0.00005 -0.00071 0.00592 0.00520 -0.01277 D16 -0.00152 0.00004 -0.00098 0.00418 0.00320 0.00169 D17 -3.13570 -0.00001 -0.00014 -0.00003 -0.00017 -3.13587 D18 3.14138 0.00000 -0.00035 0.00108 0.00074 -3.14107 D19 0.00720 -0.00005 0.00049 -0.00313 -0.00263 0.00457 D20 -0.00907 -0.00002 -0.00021 0.00053 0.00032 -0.00876 D21 -3.10909 -0.00003 0.00045 -0.00290 -0.00246 -3.11155 D22 0.00420 0.00003 -0.00012 0.00081 0.00069 0.00489 D23 -3.13388 0.00001 0.00002 0.00006 0.00008 -3.13380 D24 0.00538 0.00004 -0.00056 0.00271 0.00215 0.00754 D25 -3.13907 0.00001 -0.00018 0.00061 0.00043 -3.13864 D26 0.00448 -0.00002 0.00059 -0.00235 -0.00176 0.00273 D27 3.13833 0.00004 -0.00028 0.00205 0.00177 3.14010 D28 -0.00630 -0.00001 -0.00000 -0.00031 -0.00031 -0.00661 D29 3.13822 0.00002 -0.00039 0.00183 0.00144 3.13966 D30 -0.92133 0.00002 0.00078 -0.00091 -0.00012 -0.92146 D31 1.26635 0.00006 0.00073 -0.00095 -0.00022 1.26613 D32 -2.97573 0.00009 0.00065 -0.00023 0.00042 -2.97531 D33 -2.98837 -0.00007 0.00092 -0.00236 -0.00144 -2.98981 D34 -0.80069 -0.00003 0.00087 -0.00241 -0.00154 -0.80222 D35 1.24042 0.00000 0.00079 -0.00169 -0.00090 1.23952 D36 1.16646 -0.00009 0.00087 -0.00201 -0.00114 1.16532 D37 -2.92904 -0.00005 0.00082 -0.00206 -0.00124 -2.93027 D38 -0.88793 -0.00002 0.00074 -0.00134 -0.00060 -0.88853 D39 1.13192 0.00012 0.00733 0.00067 0.00801 1.13993 D40 -0.95393 0.00001 0.00685 0.00056 0.00741 -0.94652 D41 -3.04892 0.00004 0.00688 0.00072 0.00760 -3.04132 D42 -3.10363 0.00025 0.00702 0.00214 0.00916 -3.09448 D43 1.09370 0.00013 0.00654 0.00202 0.00856 1.10226 D44 -1.00129 0.00017 0.00656 0.00219 0.00875 -0.99254 D45 -0.98958 0.00007 0.00706 0.00095 0.00801 -0.98157 D46 -3.07543 -0.00004 0.00658 0.00084 0.00741 -3.06802 D47 1.11277 -0.00001 0.00660 0.00100 0.00760 1.12037 D48 -3.10020 -0.00016 -0.00495 -0.00136 -0.00631 -3.10650 D49 0.04983 -0.00010 -0.00490 0.00110 -0.00380 0.04603 D50 1.12861 -0.00004 -0.00482 -0.00062 -0.00544 1.12317 D51 -2.00455 0.00002 -0.00478 0.00184 -0.00293 -2.00748 D52 -0.99193 -0.00013 -0.00471 -0.00119 -0.00590 -0.99783 D53 2.15810 -0.00008 -0.00467 0.00127 -0.00340 2.15470 D54 1.12716 0.00004 -0.00003 0.00053 0.00050 1.12766 D55 -0.98286 0.00007 -0.00010 0.00128 0.00117 -0.98169 D56 -3.06427 0.00005 -0.00006 0.00063 0.00057 -3.06370 D57 -1.09341 -0.00005 -0.00004 0.00070 0.00066 -1.09275 D58 3.07975 -0.00002 -0.00012 0.00145 0.00133 3.08108 D59 0.99835 -0.00004 -0.00007 0.00081 0.00073 0.99908 D60 -3.12253 -0.00002 0.00000 0.00027 0.00027 -3.12226 D61 1.05063 0.00001 -0.00008 0.00101 0.00094 1.05157 D62 -1.03078 -0.00001 -0.00003 0.00037 0.00034 -1.03044 D63 1.92426 0.00004 0.00055 -0.00239 -0.00184 1.92243 D64 -1.26159 0.00005 -0.00015 0.00127 0.00112 -1.26047 D65 -2.15631 -0.00003 0.00062 -0.00327 -0.00265 -2.15896 D66 0.94102 -0.00002 -0.00008 0.00039 0.00031 0.94133 D67 -0.11139 -0.00003 0.00066 -0.00320 -0.00254 -0.11393 D68 2.98594 -0.00002 -0.00004 0.00046 0.00042 2.98636 D69 0.00725 -0.00005 -0.00025 0.00030 0.00005 0.00730 D70 -3.13564 0.00001 0.00006 0.00079 0.00085 -3.13479 D71 3.14080 -0.00011 -0.00030 -0.00205 -0.00235 3.13845 D72 -0.00210 -0.00004 0.00002 -0.00156 -0.00154 -0.00364 D73 3.13577 -0.00001 -0.00003 -0.00074 -0.00077 3.13500 D74 0.00353 -0.00004 -0.00015 -0.00085 -0.00100 0.00253 D75 0.00201 0.00004 0.00001 0.00156 0.00157 0.00358 D76 -3.13023 0.00002 -0.00011 0.00145 0.00134 -3.12889 D77 3.14135 0.00008 0.00028 0.00106 0.00133 -3.14050 D78 0.00061 0.00006 0.00024 0.00069 0.00093 0.00154 D79 0.00103 0.00001 -0.00003 0.00058 0.00055 0.00157 D80 -3.13972 -0.00001 -0.00006 0.00021 0.00014 -3.13957 D81 -0.00090 -0.00002 -0.00002 -0.00062 -0.00064 -0.00154 D82 -3.13976 -0.00002 -0.00002 -0.00065 -0.00067 -3.14043 D83 3.13125 0.00001 0.00010 -0.00051 -0.00041 3.13084 D84 -0.00760 0.00000 0.00010 -0.00054 -0.00044 -0.00805 D85 0.00269 -0.00003 0.00040 -0.00178 -0.00138 0.00132 D86 -3.13443 -0.00001 0.00006 -0.00039 -0.00033 -3.13476 D87 3.14049 -0.00001 0.00025 -0.00097 -0.00072 3.13977 D88 0.00337 0.00000 -0.00009 0.00042 0.00033 0.00370 D89 -3.02664 -0.00001 0.00031 -0.00218 -0.00187 -3.02852 D90 0.11593 -0.00001 0.00032 -0.00223 -0.00191 0.11402 D91 0.11892 -0.00003 0.00046 -0.00303 -0.00257 0.11635 D92 -3.02169 -0.00003 0.00047 -0.00308 -0.00260 -3.02429 D93 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D94 0.00024 0.00002 0.00002 0.00048 0.00050 0.00074 D95 -0.00090 0.00002 0.00003 0.00038 0.00041 -0.00049 D96 3.14097 0.00003 0.00005 0.00086 0.00091 -3.14131 D97 3.14159 0.00000 0.00003 0.00003 0.00005 -3.14155 D98 -0.00029 -0.00001 0.00001 -0.00046 -0.00045 -0.00074 D99 -0.00271 0.00000 0.00003 0.00006 0.00008 -0.00263 D100 3.13860 -0.00001 0.00000 -0.00043 -0.00042 3.13818 D101 -3.13589 0.00000 0.00001 -0.00004 -0.00003 -3.13592 D102 0.01277 0.00000 0.00003 0.00003 0.00006 0.01283 D103 0.00473 -0.00000 0.00000 0.00001 0.00001 0.00474 D104 -3.12979 -0.00000 0.00002 0.00008 0.00010 -3.12970 D105 3.13700 -0.00000 -0.00002 0.00000 -0.00001 3.13698 D106 -0.00304 -0.00000 -0.00003 -0.00001 -0.00003 -0.00307 D107 -0.00364 0.00000 -0.00000 -0.00005 -0.00005 -0.00369 D108 3.13951 -0.00000 -0.00001 -0.00006 -0.00007 3.13944 D109 -0.00269 0.00000 0.00001 0.00001 0.00001 -0.00268 D110 -3.14037 -0.00000 0.00001 0.00002 0.00003 -3.14035 D111 3.13195 0.00000 -0.00001 -0.00006 -0.00007 3.13188 D112 -0.00573 -0.00000 -0.00001 -0.00005 -0.00006 -0.00579 D113 0.00054 0.00000 -0.00000 0.00007 0.00006 0.00060 D114 -3.13981 -0.00000 0.00001 -0.00008 -0.00007 -3.13988 D115 3.14056 0.00000 0.00001 0.00008 0.00009 3.14065 D116 0.00021 0.00000 0.00002 -0.00007 -0.00004 0.00017 D117 -0.00051 -0.00000 -0.00001 0.00001 0.00000 -0.00051 D118 -3.14147 -0.00000 -0.00002 0.00007 0.00006 -3.14141 D119 3.13717 0.00000 -0.00001 0.00001 -0.00001 3.13717 D120 -0.00378 -0.00000 -0.00002 0.00007 0.00005 -0.00374 D121 0.00158 -0.00000 0.00001 -0.00005 -0.00004 0.00154 D122 -3.14065 0.00000 0.00001 -0.00011 -0.00010 -3.14074 D123 -3.14125 0.00000 -0.00000 0.00009 0.00009 -3.14116 D124 -0.00030 0.00000 -0.00000 0.00003 0.00003 -0.00026 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.059085 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-9.419165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750436 -1.698757 2.558911 2 9 0 -3.577153 -1.144069 1.753269 3 9 0 -7.060098 -1.208281 -1.390545 4 8 0 -0.920151 0.293276 -1.307813 5 7 0 -2.138743 2.084018 0.701019 6 7 0 1.561181 -1.012356 0.220224 7 7 0 -1.817801 2.808890 -0.405521 8 7 0 -3.455120 3.837717 0.753628 9 7 0 8.711661 0.922480 -1.615377 10 6 0 -1.588371 -0.203103 -0.158613 11 6 0 -0.888799 -1.553488 0.239722 12 6 0 -1.450719 0.830174 0.993677 13 6 0 -3.074241 -0.472421 -0.478130 14 6 0 -0.813940 -2.527667 -0.949371 15 6 0 0.483050 -1.367929 0.848576 16 6 0 -3.990752 -0.927386 0.470795 17 6 0 -3.576868 -0.279183 -1.769504 18 6 0 2.668085 -0.966394 1.048276 19 6 0 -5.325356 -1.181881 0.201014 20 6 0 -4.909840 -0.519631 -2.094986 21 6 0 -3.115088 2.716990 1.376135 22 6 0 2.414172 -1.307217 2.353656 23 6 0 -5.757300 -0.967248 -1.096829 24 6 0 3.972327 -0.569200 0.488481 25 6 0 -2.637669 3.845636 -0.330876 26 6 0 5.150980 -0.635063 1.251465 27 6 0 4.057243 -0.110759 -0.836382 28 6 0 6.370664 -0.252597 0.716493 29 6 0 5.272878 0.273690 -1.383143 30 6 0 6.440786 0.206372 -0.608937 31 6 0 7.695183 0.601572 -1.165313 32 1 0 -1.515750 -2.005267 1.010233 33 1 0 -0.393325 1.051391 1.140373 34 1 0 -1.862603 0.445287 1.923840 35 1 0 -0.180063 -2.126666 -1.739185 36 1 0 -1.808457 -2.715948 -1.357634 37 1 0 -0.395910 -3.480406 -0.617855 38 1 0 -1.089379 1.251034 -1.369237 39 1 0 -2.897286 0.061346 -2.538454 40 1 0 -5.994221 -1.532208 0.975615 41 1 0 -5.281230 -0.365696 -3.099763 42 1 0 -3.535530 2.337918 2.294591 43 1 0 3.091807 -1.346165 3.191338 44 1 0 -2.639398 4.625585 -1.076887 45 1 0 5.122902 -0.994141 2.272337 46 1 0 3.157199 -0.057700 -1.433721 47 1 0 7.269828 -0.310307 1.316839 48 1 0 5.322380 0.626572 -2.405652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436752 0.000000 3 F 8.766025 4.692397 0.000000 4 O 4.659464 4.300680 6.321429 0.000000 5 N 5.109648 3.687384 6.279618 2.954172 0.000000 6 N 2.568640 5.363772 8.772651 3.193208 4.848519 7 N 5.975163 4.835450 6.677545 2.819260 1.361203 8 N 7.183195 5.082555 6.561664 4.820651 2.193417 9 N 9.363582 12.908654 15.916629 9.657240 11.155543 10 C 3.884834 2.914784 5.698055 1.419004 2.504556 11 C 2.843735 3.112185 6.392328 2.409644 3.873835 12 C 3.700071 2.999389 6.426892 2.422111 1.459846 13 C 5.035441 2.383941 4.154642 2.432030 2.966636 14 C 3.929682 4.105356 6.399210 2.845607 5.074103 15 C 1.762438 4.165793 7.870085 3.062448 4.337223 16 C 5.237757 1.364828 3.600607 3.752606 3.542809 17 C 6.282987 3.627389 3.624875 2.756631 3.708963 18 C 2.548676 6.287415 10.032143 4.473629 5.703612 19 C 6.537743 2.338191 2.354376 4.884514 4.590273 20 C 7.422116 4.120078 2.365181 4.147056 4.719705 21 C 5.986657 3.906854 6.214931 4.230333 1.345245 22 C 1.721467 6.023542 10.187768 5.204386 5.912759 23 C 7.500011 3.592682 1.357073 5.003144 5.063244 24 C 3.992888 7.676250 11.209530 5.282696 6.665577 25 C 7.111287 5.488483 6.798739 4.064915 2.101674 26 C 4.712287 8.757352 12.506767 6.653597 7.799773 27 C 4.998472 8.127609 11.185120 5.015968 6.750621 28 C 6.088748 10.041350 13.628584 7.586289 8.824399 29 C 6.315284 9.495797 12.421697 6.193517 7.909054 30 C 6.785636 10.380887 13.597279 7.394550 8.879744 31 C 8.209194 11.774165 14.867569 8.622026 10.118643 32 H 2.761874 2.354389 6.094154 3.318339 4.148010 33 H 3.299053 3.915668 7.480477 2.616467 2.075050 34 H 3.439216 2.344105 6.382272 3.369704 2.063246 35 H 4.418434 4.970207 6.949810 2.567086 5.246035 36 H 4.787685 3.908556 5.463870 3.137992 5.233241 37 H 3.818406 4.604455 7.083149 3.871891 5.978270 38 H 5.245620 4.655704 6.457411 0.974532 2.465966 39 H 6.510527 4.509338 4.500960 2.340370 3.893684 40 H 6.930005 2.568583 2.615289 5.855991 5.293128 41 H 8.377269 5.202083 2.606865 4.760708 5.506566 42 H 5.893566 3.524059 6.211146 4.898785 2.134233 43 H 2.450776 6.825241 11.138843 6.247074 6.732495 44 H 8.044085 6.494465 7.326320 4.666695 3.141842 45 H 4.438138 8.716815 12.723523 7.140967 8.042113 46 H 4.942335 7.529183 10.281967 4.094364 6.098448 47 H 6.780340 10.887729 14.611060 8.621419 9.727962 48 H 7.138397 9.981657 12.558777 6.347088 8.212424 6 7 8 9 10 6 N 0.000000 7 N 5.139163 0.000000 8 N 6.997929 2.254534 0.000000 9 N 7.631670 10.765309 12.733474 0.000000 10 C 3.273849 3.030793 4.543695 10.463258 0.000000 11 C 2.509105 4.506631 5.992929 10.086657 1.572136 12 C 3.614511 2.451086 3.622232 10.492362 1.553828 13 C 4.718725 3.514387 4.498843 11.922523 1.543512 14 C 3.050462 5.457321 7.098883 10.153037 2.574614 15 C 1.297546 4.930770 6.528166 8.889718 2.581092 16 C 5.558234 4.410148 4.803447 13.004823 2.586923 17 C 5.558427 3.806700 4.830102 12.348105 2.560249 18 C 1.383120 6.040651 7.788449 6.869331 4.489612 19 C 6.888650 5.347624 5.385121 14.309628 3.879741 20 C 6.890361 4.847066 5.405302 13.706020 3.857704 21 C 6.091933 2.205832 1.326336 12.330507 3.635005 22 C 2.316478 6.516517 7.967373 7.770659 4.852928 23 C 7.436184 5.500617 5.640206 14.601055 4.340983 24 C 2.466166 6.762863 8.640498 5.395611 5.610180 25 C 6.444698 1.323856 1.358101 11.789914 4.186046 26 C 3.753994 7.947976 9.711775 4.829407 6.898824 27 C 2.856504 6.574658 8.634477 4.830945 5.686902 28 C 4.894349 8.813772 10.643218 3.506948 8.007154 29 C 4.242804 7.593465 9.666748 3.507149 6.985953 30 C 5.097386 8.661336 10.628838 2.585074 8.052194 31 C 6.492339 9.795224 11.767932 1.157051 9.372584 32 H 3.328287 5.027097 6.161775 10.957439 2.149249 33 H 2.987611 2.740022 4.157857 9.513755 2.165470 34 H 4.092594 3.318817 3.926079 11.161040 2.198232 35 H 2.848315 5.368479 7.246654 9.400818 2.860356 36 H 4.092226 5.606286 7.079509 11.134517 2.792934 37 H 3.259425 6.451520 8.049513 10.165054 3.517610 38 H 3.830769 1.971361 4.098075 9.809634 1.956813 39 H 5.351735 3.641935 5.040829 11.677383 2.728888 40 H 7.610845 6.180223 5.944107 15.132803 4.739674 41 H 7.632763 5.415928 5.987652 14.130244 4.723770 42 H 6.442345 3.234658 2.151844 12.933871 4.033166 43 H 3.358834 7.369269 8.699272 7.735246 5.867950 44 H 7.149388 2.103838 2.153352 11.951966 5.026342 45 H 4.110640 8.355078 9.961717 5.627340 7.181675 46 H 2.488809 5.833109 7.980071 5.643209 4.916043 47 H 5.855262 9.761195 11.512942 3.492354 8.980877 48 H 4.871132 7.729504 9.865952 3.492753 7.314098 11 12 13 14 15 11 C 0.000000 12 C 2.562429 0.000000 13 C 2.541687 2.549273 0.000000 14 C 1.539016 3.931414 3.091126 0.000000 15 C 1.512318 2.931241 3.900821 2.501957 0.000000 16 C 3.172934 3.132760 1.395509 3.830131 4.511286 17 C 3.589785 3.658736 1.399150 3.655416 4.952035 18 C 3.694572 4.493905 5.962233 4.307280 2.230580 19 C 4.452261 4.437284 2.456031 4.846379 5.847353 20 C 4.763243 4.829837 2.446605 4.703300 6.202211 21 C 4.948209 2.544892 3.689487 6.181398 5.469139 22 C 3.929247 4.621186 6.232059 4.777048 2.449118 23 C 5.082553 5.113471 2.797580 5.185890 6.548826 24 C 4.966010 5.623424 7.113214 5.367622 3.597595 25 C 5.703916 3.500900 4.342568 6.657890 6.189608 26 C 6.192420 6.767260 8.406677 6.633695 4.742255 27 C 5.263345 5.879806 7.149629 5.438992 4.146615 28 C 7.390497 7.900839 9.522693 7.718134 5.993781 29 C 6.628614 7.153020 8.429123 6.714545 5.533347 30 C 7.585522 8.076716 9.540105 7.760278 6.332249 31 C 8.961203 9.400055 10.844638 9.068845 7.742709 32 H 1.091265 2.836235 2.644567 2.146039 2.104171 33 H 2.800368 1.090202 3.482653 4.165766 2.589650 34 H 2.789201 1.087653 2.842484 4.265382 3.153733 35 H 2.178741 4.222085 3.564134 1.089224 2.777032 36 H 2.179135 4.269850 2.721975 1.091417 3.454782 37 H 2.165962 4.721309 4.030006 1.091954 2.717637 38 H 3.239494 2.427149 2.775616 3.811920 3.774943 39 H 3.789455 3.893533 2.135685 3.683544 4.994144 40 H 5.158229 5.120995 3.429696 5.615320 6.480600 41 H 5.644152 5.732292 3.428579 5.408787 7.058383 42 H 5.135242 2.883073 3.974768 6.450136 5.654489 43 H 4.959863 5.495517 7.228317 5.813457 3.506368 44 H 6.555837 4.483898 5.151434 7.383601 7.027041 45 H 6.370631 6.940864 8.662009 6.926558 4.867755 46 H 4.626866 5.283322 6.317910 4.701625 3.751886 47 H 8.322793 8.800743 10.499903 8.683300 6.884635 48 H 7.094322 7.581013 8.684835 7.051553 6.163372 16 17 18 19 20 16 C 0.000000 17 C 2.368629 0.000000 18 C 6.683944 6.885607 0.000000 19 C 1.385178 2.784782 8.041106 0.000000 20 C 2.755760 1.393042 8.216120 2.425457 0.000000 21 C 3.855892 4.368676 6.864394 4.633291 5.074005 22 C 6.686739 7.345057 1.372825 8.034293 8.605338 23 C 2.362145 2.383319 8.694170 1.384572 1.383787 24 C 7.971150 7.884983 1.473832 9.322281 9.250386 25 C 5.025460 4.468319 7.294430 5.725600 5.227849 26 C 9.179661 9.242740 2.513133 10.543058 10.603403 27 C 8.194255 7.692772 2.492751 9.500350 9.064206 28 C 10.386273 10.253502 3.785325 11.744198 11.628650 29 C 9.523366 8.875413 3.772870 10.814379 10.238350 30 C 10.548374 10.096340 4.284274 11.875410 11.470489 31 C 11.898556 11.322540 5.712286 13.212948 12.688892 32 H 2.752899 3.867106 4.311053 3.980691 4.834185 33 H 4.159973 4.513620 3.667720 5.494983 5.773610 34 H 2.919690 4.135740 4.825617 4.196006 5.134947 35 H 4.565483 3.866834 4.150676 5.579519 5.007988 36 H 3.362219 3.038872 5.374827 4.141416 3.871185 37 H 4.541581 4.657533 4.299339 5.500291 5.596754 38 H 4.068070 2.947775 4.987975 5.131107 4.272925 39 H 3.350945 1.081238 6.700316 3.865982 2.141161 40 H 2.152799 3.866438 8.681070 1.081720 3.410247 41 H 3.837931 2.163775 8.986583 3.400476 1.082222 42 H 3.767714 4.834024 7.138391 4.469399 5.415044 43 H 7.598643 8.379716 2.217314 8.934073 9.625733 44 H 5.920893 5.041361 7.997245 6.524881 5.715303 45 H 9.290247 9.619441 2.743214 10.653249 10.952378 46 H 7.448270 6.746070 2.687985 8.711479 8.107266 47 H 11.309167 11.277292 4.656030 12.674517 12.650244 48 H 9.870317 8.967815 4.638151 11.110333 10.300904 21 22 23 24 25 21 C 0.000000 22 C 6.908148 0.000000 23 C 5.164344 8.876620 0.000000 24 C 7.862470 2.539959 9.865967 0.000000 25 C 2.101346 7.699331 5.786419 7.990880 0.000000 26 C 8.920745 3.026011 11.163128 1.405598 9.123788 27 C 8.020831 3.782531 9.855286 1.404508 7.792973 28 C 9.961580 4.409803 12.283582 2.429866 9.952013 29 C 9.161948 4.963379 11.103456 2.429995 8.743158 30 C 10.077621 5.223172 12.264124 2.810539 9.784676 31 C 11.304686 6.626893 13.543825 4.238562 10.862231 32 H 4.999148 4.211454 4.848499 5.696798 6.106582 33 H 3.199656 3.862269 6.152416 4.702148 3.874204 34 H 2.651290 4.641854 5.127218 6.093918 4.152932 35 H 6.463792 4.914559 5.732578 4.962916 6.609959 36 H 6.220739 5.795583 4.326585 6.436934 6.692997 37 H 7.055327 4.631326 5.940529 5.364755 7.666729 38 H 3.713434 5.716594 5.175372 5.690803 3.194895 39 H 4.735387 7.349645 3.363922 7.533360 4.388810 40 H 5.148350 8.523537 2.161096 10.024808 6.472601 41 H 5.850537 9.478684 2.144821 9.926995 5.691262 42 H 1.078902 6.977783 5.230881 8.251139 3.157918 43 H 7.637391 1.078155 9.840663 2.946935 8.496333 44 H 3.144254 8.515007 6.403242 8.552841 1.079285 45 H 9.079656 2.727975 11.389943 2.164841 9.509291 46 H 7.411867 4.056797 8.967110 2.149634 7.073386 47 H 10.817326 5.064210 13.265122 3.409797 10.869468 48 H 9.479590 5.903239 11.269987 3.410062 8.833428 26 27 28 29 30 26 C 0.000000 27 C 2.414593 0.000000 28 C 1.385678 2.789885 0.000000 29 C 2.789596 1.387269 2.427052 0.000000 30 C 2.415099 2.415281 1.404397 1.402832 0.000000 31 C 3.720625 3.721589 2.454618 2.454082 1.428024 32 H 6.810356 6.169068 8.084162 7.550322 8.415433 33 H 5.796187 5.006566 6.901566 6.251304 7.104872 34 H 7.128085 6.555347 8.350534 7.866426 8.684371 35 H 6.291970 4.778461 7.242549 5.968503 7.110286 36 H 7.718241 6.439343 8.790229 7.686604 8.783536 37 H 6.508328 5.588636 7.614839 6.842080 7.767421 38 H 7.026203 5.350339 7.890718 6.436902 7.640207 39 H 8.923175 7.161853 9.827927 8.254175 9.536438 40 H 11.184654 10.311924 12.433622 11.652147 12.655547 41 H 11.306491 9.612229 12.261453 10.711899 11.997380 42 H 9.240249 8.570252 10.360206 9.766003 10.606642 43 H 2.917014 4.322132 4.251078 5.320421 5.297935 44 H 9.684298 8.205839 10.401639 9.035313 10.109310 45 H 1.082546 3.402959 2.127781 3.872005 3.388183 46 H 3.393926 1.081530 3.871403 2.142072 3.395872 47 H 2.144588 3.872582 1.082701 3.408631 2.159371 48 H 3.872415 2.146354 3.408757 1.082821 2.157680 31 32 33 34 35 31 C 0.000000 32 H 9.816817 0.000000 33 H 8.422736 3.258824 0.000000 34 H 10.045823 2.638219 1.771993 0.000000 35 H 8.354167 3.059101 4.293878 4.781593 0.000000 36 H 10.067874 2.489486 4.736611 4.556798 1.773274 37 H 9.078990 2.465917 4.860922 4.901272 1.771040 38 H 8.810898 4.055511 2.611990 3.477278 3.517467 39 H 10.694754 4.332748 4.558923 4.596743 3.579041 40 H 14.019144 4.503520 6.170265 4.677594 6.444219 41 H 13.155417 5.810258 6.624086 6.130358 5.565438 42 H 11.879174 4.959067 3.586200 2.553076 6.889342 43 H 6.630624 5.140157 4.701157 5.418674 5.968615 44 H 11.090720 7.041794 4.768223 5.204101 7.216639 45 H 4.580434 6.832787 5.991185 7.140776 6.745099 46 H 4.593472 5.621599 4.523523 6.060084 3.938431 47 H 2.678345 8.952837 7.785196 9.183718 8.254654 48 H 2.677547 8.084236 6.739736 8.390551 6.188810 36 37 38 39 40 36 H 0.000000 37 H 1.768320 0.000000 38 H 4.031644 4.840661 0.000000 39 H 3.208309 4.742319 2.459868 0.000000 40 H 4.936185 6.138054 6.107556 4.947636 0.000000 41 H 4.540799 6.302986 4.814576 2.486085 4.298583 42 H 6.470169 7.224434 4.537468 5.380377 4.771030 43 H 6.825103 5.588301 6.710187 8.407189 9.354141 44 H 7.393740 8.423244 3.725000 4.799476 7.306574 45 H 8.011557 6.707609 7.542832 9.411757 11.205420 46 H 5.632921 5.000514 4.444138 6.155599 9.577451 47 H 9.764997 8.517988 8.917911 10.879872 13.324582 48 H 7.944785 7.263768 6.524934 8.240147 12.006613 41 42 43 44 45 41 H 0.000000 42 H 6.281406 0.000000 43 H 10.518889 7.635327 0.000000 44 H 5.998683 4.171732 9.312693 0.000000 45 H 11.726055 9.277476 2.256952 10.151449 0.000000 46 H 8.606836 8.026950 4.801623 7.460632 4.298345 47 H 13.305582 11.168029 4.694956 11.326329 2.447427 48 H 10.672531 10.172688 6.339830 9.008198 4.954804 46 47 48 46 H 0.000000 47 H 4.954100 0.000000 48 H 2.469998 4.304328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701960 0.0616646 0.0586530 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.4030889161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000167 -0.000556 -0.000177 Rot= 1.000000 -0.000022 0.000033 -0.000003 Ang= -0.00 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3056 2476. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2834 2606. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541192 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020683 -0.000054466 -0.000103498 2 9 -0.000102047 0.000007839 -0.000010255 3 9 -0.000013315 0.000011901 0.000001736 4 8 0.000119857 0.000204192 0.000032831 5 7 0.000058075 0.000142282 0.000109480 6 7 -0.000047548 -0.000052810 0.000016735 7 7 -0.000229694 -0.000115974 -0.000205279 8 7 0.000240500 -0.000124898 -0.000014904 9 7 -0.000009270 -0.000014410 -0.000008770 10 6 -0.000101502 0.000016309 0.000089611 11 6 0.000037007 -0.000127299 0.000005193 12 6 0.000117175 0.000088103 0.000105978 13 6 -0.000057859 -0.000019133 -0.000153179 14 6 0.000009999 -0.000080259 -0.000058695 15 6 -0.000096838 0.000072044 0.000133444 16 6 -0.000114483 -0.000028234 0.000088572 17 6 -0.000036405 0.000039147 0.000000726 18 6 -0.000016928 -0.000045418 0.000061142 19 6 0.000070384 0.000002046 0.000092052 20 6 -0.000024567 -0.000014449 0.000012672 21 6 -0.000228300 -0.000274193 0.000158492 22 6 0.000069427 0.000069113 0.000002649 23 6 0.000058504 0.000005215 -0.000062582 24 6 0.000076648 -0.000044279 0.000062072 25 6 0.000150226 0.000269108 -0.000097696 26 6 0.000054823 0.000019318 0.000033605 27 6 0.000051655 0.000079962 -0.000208248 28 6 -0.000026973 -0.000051028 0.000100466 29 6 -0.000045045 -0.000003559 -0.000033041 30 6 -0.000029720 0.000003801 -0.000066617 31 6 -0.000049430 0.000016101 0.000039414 32 1 0.000106215 0.000015703 -0.000048637 33 1 0.000004108 0.000001597 0.000026784 34 1 0.000004419 0.000029894 -0.000057593 35 1 -0.000006010 -0.000019289 0.000001710 36 1 0.000037971 -0.000011734 0.000001977 37 1 -0.000020471 0.000015569 -0.000009188 38 1 -0.000069021 -0.000015651 -0.000051859 39 1 -0.000020108 0.000010269 0.000015056 40 1 -0.000019228 -0.000007083 0.000002112 41 1 -0.000011577 0.000000248 -0.000015650 42 1 -0.000005521 -0.000019612 0.000006366 43 1 0.000042267 -0.000006248 0.000003569 44 1 0.000009019 -0.000002671 -0.000025962 45 1 -0.000001711 0.000004607 0.000018550 46 1 0.000063788 0.000007698 0.000012485 47 1 -0.000000307 -0.000011551 0.000031238 48 1 -0.000018874 0.000012181 -0.000035065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274193 RMS 0.000079018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265747 RMS 0.000061684 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.04D-06 DEPred=-9.42D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 6.3021D-01 9.6172D-02 Trust test= 6.42D-01 RLast= 3.21D-02 DXMaxT set to 3.75D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00273 0.00582 0.00666 0.00778 Eigenvalues --- 0.00886 0.01086 0.01199 0.01479 0.01555 Eigenvalues --- 0.01591 0.01641 0.01696 0.01702 0.01753 Eigenvalues --- 0.01927 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02317 0.02413 0.02473 Eigenvalues --- 0.02515 0.02860 0.02913 0.03663 0.04740 Eigenvalues --- 0.04863 0.05090 0.05417 0.05497 0.05624 Eigenvalues --- 0.05841 0.06596 0.07567 0.09374 0.12893 Eigenvalues --- 0.14542 0.15861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16038 0.16062 0.16844 Eigenvalues --- 0.17216 0.18564 0.19242 0.21848 0.22088 Eigenvalues --- 0.22377 0.22554 0.23088 0.23620 0.23731 Eigenvalues --- 0.24046 0.24369 0.24615 0.24904 0.24968 Eigenvalues --- 0.24995 0.25000 0.25000 0.25012 0.25388 Eigenvalues --- 0.26151 0.26925 0.27757 0.28393 0.28596 Eigenvalues --- 0.30629 0.30957 0.31774 0.32745 0.34569 Eigenvalues --- 0.34669 0.34698 0.34812 0.35023 0.35185 Eigenvalues --- 0.35385 0.35575 0.35632 0.35641 0.35714 Eigenvalues --- 0.35790 0.35803 0.35903 0.36077 0.36181 Eigenvalues --- 0.36321 0.37906 0.40877 0.41412 0.41695 Eigenvalues --- 0.42252 0.42655 0.43429 0.44869 0.45358 Eigenvalues --- 0.45784 0.46452 0.46699 0.47080 0.47453 Eigenvalues --- 0.47600 0.48074 0.48345 0.48924 0.50248 Eigenvalues --- 0.51366 0.52360 0.52975 0.54007 0.58407 Eigenvalues --- 0.60940 0.65244 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.56839463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10439 0.13299 -0.08632 -0.08145 -0.02944 RFO-DIIS coefs: -0.04017 Iteration 1 RMS(Cart)= 0.00271045 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33052 -0.00004 -0.00054 0.00008 -0.00046 3.33007 R2 3.25310 0.00004 -0.00024 0.00024 0.00000 3.25310 R3 2.57915 -0.00004 -0.00023 0.00005 -0.00018 2.57897 R4 2.56450 0.00001 0.00064 -0.00027 0.00038 2.56487 R5 2.68153 0.00011 0.00030 0.00002 0.00033 2.68185 R6 1.84160 -0.00000 0.00003 0.00003 0.00006 1.84166 R7 2.57230 0.00015 -0.00011 0.00033 0.00022 2.57252 R8 2.75871 -0.00008 0.00021 -0.00014 0.00008 2.75879 R9 2.54215 -0.00008 -0.00023 -0.00005 -0.00027 2.54187 R10 2.45201 0.00004 0.00024 -0.00009 0.00015 2.45216 R11 2.61372 0.00009 -0.00012 0.00013 0.00001 2.61372 R12 2.50173 -0.00006 0.00001 -0.00005 -0.00004 2.50168 R13 2.50641 0.00006 0.00015 0.00005 0.00021 2.50662 R14 2.56644 0.00008 -0.00002 0.00003 0.00001 2.56645 R15 2.18651 -0.00001 0.00003 -0.00005 -0.00002 2.18649 R16 2.97091 0.00026 -0.00083 0.00104 0.00021 2.97111 R17 2.93631 -0.00001 -0.00030 0.00022 -0.00008 2.93623 R18 2.91682 0.00027 -0.00028 0.00051 0.00023 2.91705 R19 2.90832 0.00011 -0.00011 0.00021 0.00011 2.90842 R20 2.85787 0.00007 -0.00005 0.00021 0.00015 2.85802 R21 2.06219 -0.00010 0.00009 -0.00014 -0.00005 2.06214 R22 2.06018 0.00001 0.00002 -0.00001 0.00001 2.06019 R23 2.05537 -0.00006 0.00008 -0.00013 -0.00005 2.05531 R24 2.63713 0.00021 0.00002 0.00025 0.00027 2.63740 R25 2.64401 0.00004 -0.00016 0.00005 -0.00010 2.64391 R26 2.05833 -0.00001 0.00006 -0.00009 -0.00004 2.05830 R27 2.06248 -0.00003 0.00001 -0.00002 -0.00001 2.06247 R28 2.06349 -0.00002 0.00003 -0.00004 -0.00001 2.06348 R29 2.61761 -0.00006 0.00011 -0.00011 -0.00000 2.61761 R30 2.63247 -0.00000 0.00016 -0.00004 0.00011 2.63258 R31 2.04324 -0.00002 0.00001 -0.00001 -0.00000 2.04324 R32 2.59426 -0.00006 0.00014 -0.00012 0.00002 2.59428 R33 2.78514 0.00007 -0.00012 0.00018 0.00006 2.78520 R34 2.61646 0.00004 -0.00016 0.00012 -0.00005 2.61642 R35 2.04415 0.00002 -0.00003 0.00003 0.00000 2.04415 R36 2.61498 -0.00005 -0.00014 -0.00002 -0.00017 2.61481 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03883 0.00001 -0.00002 0.00006 0.00004 2.03887 R39 2.03742 0.00003 -0.00004 0.00007 0.00003 2.03745 R40 2.65619 0.00001 0.00006 -0.00005 0.00001 2.65620 R41 2.65414 0.00019 -0.00024 0.00032 0.00008 2.65422 R42 2.03955 0.00002 -0.00003 0.00008 0.00005 2.03960 R43 2.61855 -0.00010 0.00007 -0.00016 -0.00009 2.61846 R44 2.04572 0.00002 -0.00003 0.00008 0.00005 2.04576 R45 2.62156 -0.00009 0.00013 -0.00014 -0.00001 2.62155 R46 2.04380 -0.00006 0.00007 -0.00012 -0.00005 2.04375 R47 2.65393 0.00011 -0.00008 0.00015 0.00007 2.65400 R48 2.04601 0.00002 -0.00003 0.00005 0.00002 2.04603 R49 2.65097 0.00002 -0.00003 0.00001 -0.00001 2.65095 R50 2.04623 0.00003 -0.00006 0.00009 0.00003 2.04627 R51 2.69857 -0.00006 0.00003 -0.00005 -0.00002 2.69855 A1 1.55902 0.00007 0.00005 0.00016 0.00021 1.55923 A2 1.88921 0.00001 -0.00053 0.00032 -0.00022 1.88899 A3 2.10508 -0.00008 0.00007 0.00003 0.00010 2.10518 A4 1.90553 0.00011 0.00012 0.00005 0.00018 1.90571 A5 2.27258 -0.00004 -0.00019 -0.00008 -0.00028 2.27230 A6 1.96508 0.00004 -0.00025 0.00028 0.00003 1.96512 A7 1.79792 0.00004 -0.00047 0.00066 0.00019 1.79811 A8 1.79816 0.00024 -0.00071 0.00123 0.00052 1.79868 A9 1.87142 0.00004 -0.00032 0.00036 0.00005 1.87147 A10 1.90312 -0.00010 -0.00012 -0.00065 -0.00077 1.90235 A11 1.92486 -0.00001 0.00024 -0.00041 -0.00017 1.92469 A12 1.92184 -0.00000 -0.00005 0.00043 0.00038 1.92221 A13 1.90810 0.00004 0.00036 0.00002 0.00038 1.90848 A14 1.93352 0.00003 -0.00011 0.00025 0.00014 1.93366 A15 1.94936 0.00006 0.00003 0.00021 0.00025 1.94961 A16 1.98260 -0.00000 -0.00030 0.00048 0.00018 1.98278 A17 1.85339 -0.00000 0.00015 -0.00005 0.00009 1.85349 A18 1.92261 -0.00003 0.00006 0.00007 0.00013 1.92274 A19 1.88749 -0.00001 0.00004 -0.00031 -0.00027 1.88721 A20 1.86261 -0.00002 0.00004 -0.00048 -0.00044 1.86217 A21 1.96138 -0.00016 -0.00023 -0.00013 -0.00036 1.96103 A22 1.88579 0.00003 0.00009 -0.00007 0.00002 1.88581 A23 1.87224 0.00005 -0.00005 0.00004 -0.00000 1.87224 A24 1.89721 0.00004 0.00015 -0.00002 0.00012 1.89733 A25 1.94479 0.00006 0.00009 0.00009 0.00018 1.94497 A26 1.90078 -0.00002 -0.00005 0.00009 0.00004 1.90081 A27 2.15119 0.00013 -0.00039 0.00034 -0.00005 2.15114 A28 2.10922 -0.00006 0.00027 -0.00024 0.00003 2.10925 A29 2.02272 -0.00007 0.00013 -0.00010 0.00003 2.02275 A30 1.93427 0.00002 0.00021 -0.00012 0.00008 1.93435 A31 1.93252 0.00003 -0.00005 0.00007 0.00001 1.93254 A32 1.91382 -0.00001 0.00002 0.00001 0.00003 1.91386 A33 1.89922 -0.00002 -0.00011 0.00006 -0.00005 1.89917 A34 1.89502 -0.00001 -0.00010 0.00006 -0.00003 1.89499 A35 1.88798 -0.00002 0.00003 -0.00008 -0.00005 1.88792 A36 1.97722 -0.00007 0.00019 -0.00029 -0.00010 1.97712 A37 2.10051 0.00006 -0.00019 0.00024 0.00005 2.10056 A38 2.20481 0.00001 0.00002 -0.00002 0.00000 2.20481 A39 2.08483 0.00012 -0.00010 0.00026 0.00016 2.08499 A40 2.03288 -0.00011 0.00019 -0.00026 -0.00008 2.03281 A41 2.16547 -0.00000 -0.00009 -0.00000 -0.00009 2.16539 A42 2.13597 0.00004 -0.00004 0.00007 0.00003 2.13600 A43 2.06474 -0.00001 0.00032 -0.00023 0.00009 2.06483 A44 2.08244 -0.00002 -0.00028 0.00016 -0.00012 2.08233 A45 1.99654 -0.00000 0.00005 -0.00004 0.00001 1.99655 A46 2.08262 0.00015 -0.00019 0.00039 0.00020 2.08282 A47 2.20402 -0.00014 0.00014 -0.00035 -0.00021 2.20380 A48 2.04279 0.00000 -0.00013 0.00005 -0.00008 2.04271 A49 2.11273 0.00001 -0.00003 0.00008 0.00005 2.11278 A50 2.12766 -0.00002 0.00016 -0.00013 0.00003 2.12770 A51 2.06384 -0.00000 -0.00016 0.00003 -0.00013 2.06371 A52 2.11853 0.00001 -0.00013 0.00011 -0.00002 2.11851 A53 2.10081 -0.00000 0.00028 -0.00014 0.00015 2.10096 A54 1.92635 -0.00021 0.00036 -0.00077 -0.00041 1.92594 A55 2.14687 0.00010 -0.00005 0.00025 0.00020 2.14707 A56 2.20996 0.00012 -0.00031 0.00051 0.00019 2.21015 A57 1.92687 -0.00003 -0.00004 -0.00013 -0.00017 1.92670 A58 2.10201 0.00004 -0.00012 0.00027 0.00015 2.10216 A59 2.25429 -0.00001 0.00016 -0.00013 0.00002 2.25432 A60 2.06557 -0.00002 -0.00017 0.00002 -0.00015 2.06542 A61 2.08204 -0.00002 -0.00011 0.00003 -0.00008 2.08196 A62 2.13557 0.00003 0.00028 -0.00004 0.00024 2.13581 A63 2.12146 -0.00017 0.00027 -0.00048 -0.00022 2.12124 A64 2.09411 0.00013 -0.00013 0.00033 0.00020 2.09431 A65 2.06762 0.00004 -0.00014 0.00015 0.00001 2.06763 A66 1.99679 -0.00018 0.00069 -0.00116 -0.00047 1.99632 A67 2.12698 0.00007 -0.00028 0.00048 0.00020 2.12717 A68 2.15941 0.00012 -0.00041 0.00069 0.00028 2.15969 A69 2.11249 -0.00002 0.00007 -0.00008 -0.00001 2.11248 A70 2.10097 0.00001 0.00001 -0.00001 0.00001 2.10098 A71 2.06970 0.00001 -0.00008 0.00009 0.00001 2.06970 A72 2.11205 -0.00002 0.00010 -0.00009 0.00000 2.11206 A73 2.07909 0.00003 0.00008 0.00003 0.00011 2.07920 A74 2.09204 -0.00002 -0.00018 0.00007 -0.00011 2.09193 A75 2.09268 -0.00002 0.00005 -0.00004 0.00000 2.09269 A76 2.09695 -0.00002 -0.00002 -0.00004 -0.00007 2.09688 A77 2.09355 0.00004 -0.00002 0.00009 0.00007 2.09361 A78 2.09292 -0.00005 0.00005 -0.00009 -0.00005 2.09287 A79 2.09734 0.00001 -0.00005 0.00001 -0.00004 2.09730 A80 2.09293 0.00005 0.00001 0.00008 0.00009 2.09301 A81 2.08860 0.00008 -0.00012 0.00016 0.00004 2.08864 A82 2.09671 -0.00004 0.00010 -0.00010 -0.00000 2.09671 A83 2.09787 -0.00004 0.00002 -0.00006 -0.00004 2.09784 A84 3.14113 0.00001 -0.00003 0.00054 0.00051 3.14164 A85 3.14066 0.00003 -0.00005 0.00099 0.00094 3.14160 D1 0.00805 0.00004 -0.00008 0.00144 0.00136 0.00941 D2 3.11342 0.00000 0.00040 -0.00030 0.00010 3.11352 D3 -0.00497 -0.00004 -0.00005 -0.00114 -0.00119 -0.00616 D4 3.13165 -0.00000 -0.00013 -0.00005 -0.00018 3.13147 D5 -2.76841 -0.00002 -0.00124 -0.00203 -0.00327 -2.77168 D6 -0.68799 -0.00005 -0.00155 -0.00167 -0.00322 -0.69120 D7 1.43877 -0.00009 -0.00161 -0.00204 -0.00366 1.43511 D8 3.13722 0.00011 0.00002 0.00265 0.00267 3.13989 D9 -0.00540 0.00014 -0.00011 0.00328 0.00317 -0.00222 D10 -1.01230 0.00005 0.00203 0.00108 0.00311 -1.00919 D11 1.08078 0.00002 0.00213 0.00092 0.00306 1.08384 D12 3.12755 0.00004 0.00209 0.00102 0.00311 3.13065 D13 2.13056 0.00002 0.00220 0.00029 0.00249 2.13305 D14 -2.05954 -0.00001 0.00230 0.00014 0.00243 -2.05710 D15 -0.01277 0.00001 0.00225 0.00023 0.00248 -0.01029 D16 0.00169 -0.00013 0.00014 -0.00319 -0.00304 -0.00136 D17 -3.13587 -0.00004 -0.00027 -0.00106 -0.00133 -3.13720 D18 -3.14107 -0.00010 -0.00001 -0.00247 -0.00248 3.13964 D19 0.00457 -0.00001 -0.00042 -0.00034 -0.00076 0.00380 D20 -0.00876 -0.00002 0.00018 -0.00130 -0.00113 -0.00988 D21 -3.11155 0.00001 -0.00033 0.00055 0.00022 -3.11133 D22 0.00489 -0.00000 -0.00022 0.00040 0.00019 0.00508 D23 -3.13380 -0.00000 -0.00000 0.00012 0.00012 -3.13369 D24 0.00754 -0.00010 0.00005 -0.00242 -0.00237 0.00517 D25 -3.13864 -0.00003 -0.00001 -0.00064 -0.00065 -3.13929 D26 0.00273 0.00007 -0.00011 0.00159 0.00149 0.00421 D27 3.14010 -0.00003 0.00033 -0.00063 -0.00030 3.13979 D28 -0.00661 0.00002 0.00003 0.00059 0.00063 -0.00598 D29 3.13966 -0.00005 0.00010 -0.00123 -0.00113 3.13853 D30 -0.92146 -0.00004 0.00159 -0.00057 0.00102 -0.92044 D31 1.26613 -0.00003 0.00146 0.00008 0.00154 1.26767 D32 -2.97531 -0.00006 0.00144 -0.00028 0.00116 -2.97415 D33 -2.98981 0.00006 0.00195 -0.00024 0.00171 -2.98810 D34 -0.80222 0.00007 0.00182 0.00041 0.00223 -0.79999 D35 1.23952 0.00005 0.00179 0.00005 0.00185 1.24137 D36 1.16532 -0.00001 0.00189 -0.00084 0.00105 1.16637 D37 -2.93027 0.00001 0.00176 -0.00019 0.00157 -2.92870 D38 -0.88853 -0.00002 0.00174 -0.00055 0.00119 -0.88734 D39 1.13993 -0.00004 -0.00045 -0.00022 -0.00068 1.13925 D40 -0.94652 -0.00001 -0.00052 -0.00004 -0.00056 -0.94708 D41 -3.04132 -0.00004 -0.00060 -0.00020 -0.00080 -3.04212 D42 -3.09448 -0.00006 -0.00094 0.00008 -0.00086 -3.09533 D43 1.10226 -0.00002 -0.00101 0.00027 -0.00074 1.10152 D44 -0.99254 -0.00006 -0.00109 0.00011 -0.00098 -0.99352 D45 -0.98157 0.00002 -0.00060 0.00056 -0.00004 -0.98161 D46 -3.06802 0.00005 -0.00067 0.00074 0.00008 -3.06794 D47 1.12037 0.00002 -0.00075 0.00059 -0.00016 1.12021 D48 -3.10650 0.00008 0.00072 0.00095 0.00167 -3.10483 D49 0.04603 0.00006 0.00089 0.00019 0.00107 0.04710 D50 1.12317 0.00002 0.00075 0.00074 0.00149 1.12466 D51 -2.00748 -0.00001 0.00092 -0.00003 0.00089 -2.00659 D52 -0.99783 -0.00003 0.00066 0.00002 0.00068 -0.99716 D53 2.15470 -0.00006 0.00082 -0.00074 0.00008 2.15478 D54 1.12766 0.00001 -0.00122 0.00183 0.00061 1.12827 D55 -0.98169 -0.00000 -0.00119 0.00180 0.00060 -0.98109 D56 -3.06370 0.00001 -0.00120 0.00184 0.00064 -3.06306 D57 -1.09275 -0.00002 -0.00090 0.00098 0.00009 -1.09266 D58 3.08108 -0.00003 -0.00087 0.00095 0.00008 3.08116 D59 0.99908 -0.00002 -0.00088 0.00100 0.00012 0.99920 D60 -3.12226 0.00003 -0.00100 0.00169 0.00069 -3.12157 D61 1.05157 0.00002 -0.00097 0.00166 0.00069 1.05226 D62 -1.03044 0.00003 -0.00098 0.00171 0.00073 -1.02971 D63 1.92243 -0.00001 -0.00075 0.00031 -0.00044 1.92199 D64 -1.26047 -0.00005 -0.00020 -0.00167 -0.00187 -1.26234 D65 -2.15896 0.00005 -0.00090 0.00103 0.00013 -2.15883 D66 0.94133 0.00001 -0.00034 -0.00096 -0.00130 0.94003 D67 -0.11393 0.00001 -0.00079 0.00042 -0.00037 -0.11430 D68 2.98636 -0.00003 -0.00024 -0.00156 -0.00180 2.98456 D69 0.00730 0.00001 -0.00007 -0.00012 -0.00019 0.00711 D70 -3.13479 -0.00001 -0.00004 -0.00027 -0.00031 -3.13510 D71 3.13845 0.00003 -0.00022 0.00061 0.00038 3.13883 D72 -0.00364 0.00002 -0.00020 0.00045 0.00026 -0.00338 D73 3.13500 0.00000 0.00010 0.00007 0.00017 3.13517 D74 0.00253 0.00001 0.00028 -0.00005 0.00023 0.00276 D75 0.00358 -0.00002 0.00025 -0.00064 -0.00039 0.00319 D76 -3.12889 -0.00002 0.00044 -0.00076 -0.00032 -3.12922 D77 -3.14050 -0.00002 0.00006 -0.00017 -0.00012 -3.14062 D78 0.00154 -0.00001 -0.00001 -0.00010 -0.00012 0.00142 D79 0.00157 -0.00000 0.00003 -0.00002 0.00001 0.00158 D80 -3.13957 0.00000 -0.00004 0.00005 0.00001 -3.13957 D81 -0.00154 0.00001 -0.00014 0.00040 0.00025 -0.00129 D82 -3.14043 0.00001 0.00000 0.00009 0.00009 -3.14034 D83 3.13084 0.00001 -0.00033 0.00052 0.00019 3.13103 D84 -0.00805 0.00000 -0.00018 0.00021 0.00003 -0.00802 D85 0.00132 0.00003 0.00015 0.00069 0.00085 0.00216 D86 -3.13476 -0.00001 0.00025 -0.00053 -0.00027 -3.13503 D87 3.13977 0.00003 -0.00008 0.00100 0.00092 3.14070 D88 0.00370 -0.00001 0.00002 -0.00022 -0.00020 0.00351 D89 -3.02852 -0.00003 -0.00088 -0.00119 -0.00207 -3.03059 D90 0.11402 -0.00002 -0.00100 -0.00085 -0.00186 0.11217 D91 0.11635 -0.00003 -0.00064 -0.00152 -0.00215 0.11420 D92 -3.02429 -0.00002 -0.00076 -0.00118 -0.00194 -3.02623 D93 3.14155 0.00001 -0.00009 0.00028 0.00019 -3.14145 D94 0.00074 -0.00001 0.00010 -0.00026 -0.00016 0.00058 D95 -0.00049 0.00000 -0.00002 0.00021 0.00019 -0.00031 D96 -3.14131 -0.00001 0.00017 -0.00033 -0.00016 -3.14147 D97 -3.14155 -0.00001 0.00015 -0.00046 -0.00032 3.14132 D98 -0.00074 0.00000 -0.00004 0.00008 0.00003 -0.00070 D99 -0.00263 -0.00001 0.00000 -0.00016 -0.00015 -0.00279 D100 3.13818 0.00001 -0.00018 0.00038 0.00020 3.13837 D101 -3.13592 0.00000 -0.00011 0.00013 0.00002 -3.13590 D102 0.01283 -0.00000 -0.00014 0.00003 -0.00011 0.01272 D103 0.00474 -0.00001 0.00001 -0.00020 -0.00019 0.00455 D104 -3.12970 -0.00001 -0.00001 -0.00030 -0.00032 -3.13001 D105 3.13698 -0.00000 0.00010 -0.00013 -0.00003 3.13695 D106 -0.00307 -0.00000 0.00015 -0.00022 -0.00007 -0.00314 D107 -0.00369 0.00001 -0.00002 0.00020 0.00018 -0.00351 D108 3.13944 0.00000 0.00003 0.00011 0.00014 3.13958 D109 -0.00268 0.00000 -0.00001 0.00013 0.00011 -0.00257 D110 -3.14035 -0.00000 0.00000 -0.00004 -0.00003 -3.14038 D111 3.13188 0.00001 0.00001 0.00022 0.00024 3.13212 D112 -0.00579 0.00000 0.00003 0.00006 0.00009 -0.00570 D113 0.00060 -0.00000 0.00003 -0.00011 -0.00009 0.00052 D114 -3.13988 -0.00000 -0.00004 0.00001 -0.00003 -3.13991 D115 3.14065 -0.00000 -0.00002 -0.00003 -0.00005 3.14060 D116 0.00017 0.00000 -0.00008 0.00009 0.00001 0.00018 D117 -0.00051 -0.00000 0.00002 -0.00003 -0.00001 -0.00052 D118 -3.14141 -0.00001 0.00008 -0.00021 -0.00013 -3.14154 D119 3.13717 0.00000 0.00000 0.00013 0.00013 3.13730 D120 -0.00374 -0.00000 0.00006 -0.00004 0.00001 -0.00372 D121 0.00154 0.00000 -0.00003 0.00003 -0.00000 0.00154 D122 -3.14074 0.00000 -0.00008 0.00020 0.00012 -3.14063 D123 -3.14116 -0.00000 0.00004 -0.00009 -0.00006 -3.14122 D124 -0.00026 0.00000 -0.00002 0.00008 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010392 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-2.773770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750235 -1.700412 2.556542 2 9 0 -3.576946 -1.143314 1.754394 3 9 0 -7.062404 -1.207770 -1.386488 4 8 0 -0.922405 0.294262 -1.309227 5 7 0 -2.138798 2.083524 0.700093 6 7 0 1.561727 -1.012463 0.218822 7 7 0 -1.821367 2.806431 -0.408885 8 7 0 -3.451972 3.839111 0.755606 9 7 0 8.713816 0.921983 -1.611988 10 6 0 -1.589197 -0.203444 -0.159558 11 6 0 -0.888370 -1.553790 0.237126 12 6 0 -1.450419 0.829788 0.992579 13 6 0 -3.075439 -0.472862 -0.477846 14 6 0 -0.812679 -2.526807 -0.952938 15 6 0 0.483212 -1.367989 0.846710 16 6 0 -3.991341 -0.927184 0.472186 17 6 0 -3.579165 -0.279750 -1.768751 18 6 0 2.668259 -0.966490 1.047375 19 6 0 -5.326237 -1.181386 0.203578 20 6 0 -4.912499 -0.520094 -2.093081 21 6 0 -3.112794 2.717553 1.377318 22 6 0 2.413802 -1.307458 2.352620 23 6 0 -5.759041 -0.967159 -1.094020 24 6 0 3.972890 -0.569249 0.488439 25 6 0 -2.637988 3.845510 -0.331521 26 6 0 5.150521 -0.632956 1.253192 27 6 0 4.059286 -0.112771 -0.837052 28 6 0 6.370628 -0.250527 0.719284 29 6 0 5.275391 0.271646 -1.382770 30 6 0 6.442248 0.206369 -0.606820 31 6 0 7.697100 0.601679 -1.162060 32 1 0 -1.514820 -2.007140 1.007085 33 1 0 -0.392911 1.051111 1.138321 34 1 0 -1.861523 0.445151 1.923158 35 1 0 -0.178744 -2.124832 -1.742185 36 1 0 -1.806967 -2.715142 -1.361723 37 1 0 -0.394372 -3.479702 -0.622244 38 1 0 -1.094879 1.251434 -1.371257 39 1 0 -2.900281 0.060541 -2.538422 40 1 0 -5.994632 -1.531170 0.978831 41 1 0 -5.284688 -0.366318 -3.097579 42 1 0 -3.531140 2.339584 2.297210 43 1 0 3.091111 -1.346654 3.190573 44 1 0 -2.640916 4.624995 -1.078050 45 1 0 5.121256 -0.990210 2.274696 46 1 0 3.160100 -0.061223 -1.435766 47 1 0 7.268962 -0.306554 1.321053 48 1 0 5.325993 0.622964 -2.405782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436022 0.000000 3 F 8.765130 4.692303 0.000000 4 O 4.660538 4.301044 6.321523 0.000000 5 N 5.109901 3.686774 6.279198 2.952699 0.000000 6 N 2.568410 5.364798 8.774440 3.195837 4.848777 7 N 5.976498 4.833458 6.673678 2.815979 1.361319 8 N 7.182495 5.083085 6.564662 4.819564 2.193079 9 N 9.363345 12.909717 15.920923 9.661390 11.156797 10 C 3.884721 2.915084 5.698247 1.419176 2.504253 11 C 2.843627 3.114327 6.393321 2.409909 3.874012 12 C 3.700104 2.999268 6.426972 2.421548 1.459887 13 C 5.034895 2.384095 4.154709 2.432124 2.966470 14 C 3.929641 4.109120 6.402099 2.845595 5.074076 15 C 1.762195 4.166443 7.870779 3.063805 4.336978 16 C 5.236885 1.364731 3.600670 3.752830 3.542346 17 C 6.282527 3.627437 3.624955 2.756633 3.708761 18 C 2.548538 6.287585 10.033330 4.476153 5.703594 19 C 6.536768 2.338055 2.354417 4.884655 4.589764 20 C 7.421502 4.120093 2.365219 4.147102 4.719541 21 C 5.985982 3.906907 6.216607 4.229382 1.345101 22 C 1.721468 6.022779 10.187705 5.206237 5.912341 23 C 7.498995 3.592496 1.357271 5.003053 5.062773 24 C 3.992754 7.676732 11.211635 5.285941 6.665938 25 C 7.111836 5.488265 6.798827 4.063310 2.101906 26 C 4.711762 8.756731 12.508151 6.656287 7.798676 27 C 4.998690 8.129553 11.188962 5.020545 6.752982 28 C 6.088227 10.041053 13.630735 7.589466 8.823746 29 C 6.315397 9.497778 12.426177 6.198274 7.911474 30 C 6.785403 10.381773 13.600856 7.398596 8.880658 31 C 8.208932 11.775177 14.871699 8.626241 10.119702 32 H 2.761408 2.357335 6.094577 3.318540 4.149353 33 H 3.299850 3.915753 7.480597 2.616042 2.075101 34 H 3.438880 2.344009 6.382402 3.369424 2.063259 35 H 4.418392 4.973652 6.953581 2.567587 5.245645 36 H 4.787667 3.913265 5.467394 3.137151 5.233392 37 H 3.818465 4.608241 7.085788 3.872153 5.978384 38 H 5.248375 4.654586 6.454399 0.974563 2.464271 39 H 6.510444 4.509480 4.500981 2.340414 3.893622 40 H 6.929000 2.568489 2.615235 5.856184 5.292558 41 H 8.376705 5.202091 2.606942 4.760681 5.506420 42 H 5.892282 3.525242 6.214755 4.898492 2.134237 43 H 2.450886 6.823997 11.138341 6.248929 6.732055 44 H 8.044933 6.494019 7.325697 4.664973 3.142132 45 H 4.437302 8.715094 12.723724 7.142843 8.039627 46 H 4.942966 7.532318 10.286718 4.099906 6.102471 47 H 6.779608 10.886766 14.612700 8.624259 9.726459 48 H 7.138649 9.984444 12.564352 6.352398 8.216009 6 7 8 9 10 6 N 0.000000 7 N 5.140359 0.000000 8 N 6.997363 2.254183 0.000000 9 N 7.631928 10.769804 12.732696 0.000000 10 C 3.275058 3.029095 4.544195 10.465573 0.000000 11 C 2.509251 4.505480 5.993686 10.087152 1.572244 12 C 3.614638 2.451290 3.621933 10.493042 1.553785 13 C 4.720151 3.511582 4.500699 11.925536 1.543634 14 C 3.050256 5.454986 7.099993 10.152961 2.574965 15 C 1.297627 4.930861 6.527470 8.889995 2.581399 16 C 5.559499 4.407375 4.805082 13.007083 2.587121 17 C 5.560223 3.803104 4.832553 12.352575 2.560331 18 C 1.383123 6.042547 7.786923 6.869301 4.490531 19 C 6.890052 5.344334 5.387299 14.312356 3.879911 20 C 6.892236 4.843282 5.408403 13.710853 3.857864 21 C 6.091493 2.205948 1.326446 12.329993 3.635322 22 C 2.316494 6.518179 7.965233 7.770373 4.853235 23 C 7.437691 5.496787 5.643041 14.604819 4.340976 24 C 2.466341 6.765636 8.639074 5.395549 5.611642 25 C 6.445183 1.323835 1.358108 11.791948 4.186115 26 C 3.754116 7.949787 9.708237 4.829510 6.899576 27 C 2.856942 6.579297 8.635562 4.830724 5.689690 28 C 4.894542 8.816266 10.640016 3.507155 8.008333 29 C 4.243270 7.598525 9.667799 3.506885 6.988887 30 C 5.097717 8.665266 10.627728 2.585051 8.054322 31 C 6.492695 9.799460 11.766912 1.157040 9.374889 32 H 3.328045 5.026869 6.163964 10.957386 2.149397 33 H 2.987378 2.741438 4.156594 9.513850 2.165526 34 H 4.092437 3.318988 3.925770 11.160754 2.198305 35 H 2.848184 5.365935 7.247179 9.400939 2.861087 36 H 4.092107 5.603202 7.081479 11.134549 2.793071 37 H 3.258985 6.449597 8.050616 10.164326 3.517890 38 H 3.835510 1.967730 4.095791 9.817178 1.956843 39 H 5.353807 3.638529 5.043071 11.682791 2.729033 40 H 7.612176 6.177109 5.945996 15.135017 4.739899 41 H 7.634751 5.412024 5.990952 14.135941 4.723891 42 H 6.441522 3.234844 2.152067 12.931758 4.034085 43 H 3.358869 7.371340 8.696733 7.734734 5.868185 44 H 7.150177 2.103953 2.153537 11.955222 5.026288 45 H 4.110640 8.355604 9.956416 5.627547 7.181558 46 H 2.489441 5.838916 7.983371 5.642828 4.919833 47 H 5.855404 9.763065 11.508462 3.492798 8.981638 48 H 4.871639 7.735625 9.868670 3.492401 7.317673 11 12 13 14 15 11 C 0.000000 12 C 2.562821 0.000000 13 C 2.542216 2.549458 0.000000 14 C 1.539072 3.931727 3.092650 0.000000 15 C 1.512400 2.930943 3.901244 2.502185 0.000000 16 C 3.174322 3.132737 1.395653 3.833232 4.511785 17 C 3.589861 3.658904 1.399095 3.656263 4.952556 18 C 3.694731 4.493676 5.963224 4.307294 2.230672 19 C 4.453592 4.437264 2.456103 4.849731 5.847918 20 C 4.763613 4.830060 2.446631 4.704821 6.202822 21 C 4.948988 2.544637 3.690770 6.182551 5.468498 22 C 3.929419 4.620577 6.232163 4.777416 2.449205 23 C 5.083259 5.113427 2.797449 5.188343 6.549261 24 C 4.966319 5.623499 7.114910 5.367613 3.597804 25 C 5.704118 3.501162 4.342937 6.657652 6.189563 26 C 6.192619 6.766088 8.407648 6.634263 4.742285 27 C 5.263999 5.881565 7.152831 5.438478 4.147159 28 C 7.390807 7.900035 9.524218 7.718658 5.993882 29 C 6.629346 7.154742 8.432648 6.714216 5.533892 30 C 7.586064 8.077185 9.542764 7.760414 6.332571 31 C 8.961811 9.400617 10.847598 9.069041 7.743056 32 H 1.091240 2.837696 2.644724 2.145867 2.103894 33 H 2.800562 1.090206 3.482879 4.165461 2.589338 34 H 2.790251 1.087626 2.842738 4.266677 3.153411 35 H 2.178836 4.222069 3.566287 1.089205 2.777296 36 H 2.179191 4.270408 2.723615 1.091414 3.454985 37 H 2.166030 4.721715 4.031136 1.091947 2.717961 38 H 3.240189 2.427326 2.773806 3.811789 3.777714 39 H 3.789132 3.893816 2.135690 3.683234 4.994782 40 H 5.159899 5.120955 3.429813 5.619222 6.481246 41 H 5.644286 5.732511 3.428576 5.409812 7.058997 42 H 5.136784 2.882871 3.977242 6.452538 5.653766 43 H 4.960043 5.494868 7.228219 5.813865 3.506463 44 H 6.555799 4.484238 5.151427 7.382843 7.027143 45 H 6.370629 6.938525 8.661983 6.927506 4.867577 46 H 4.627789 5.286553 6.322104 4.700553 3.752741 47 H 8.323014 8.799248 10.500968 8.684094 6.884624 48 H 7.095176 7.583627 8.689179 7.050895 6.164019 16 17 18 19 20 16 C 0.000000 17 C 2.368726 0.000000 18 C 6.684510 6.887125 0.000000 19 C 1.385178 2.784833 8.041776 0.000000 20 C 2.755875 1.393103 8.217642 2.425516 0.000000 21 C 3.856840 4.370250 6.863062 4.634515 5.075921 22 C 6.686292 7.345579 1.372833 8.033834 8.605747 23 C 2.362067 2.383203 8.695112 1.384548 1.383699 24 C 7.972287 7.887474 1.473862 9.323606 9.252935 25 C 5.025546 4.468692 7.294721 5.725617 5.228288 26 C 9.179879 9.244691 2.513012 10.543478 10.605407 27 C 8.196949 7.696874 2.492962 9.503310 9.068431 28 C 10.386979 10.256196 3.785206 11.745174 11.631467 29 C 9.526300 8.880100 3.773026 10.817686 10.243266 30 C 10.550307 10.100253 4.284268 11.877704 11.474624 31 C 11.900749 11.326921 5.712267 13.215582 12.693587 32 H 2.754193 3.866609 4.310769 3.981758 4.833897 33 H 4.160059 4.513809 3.667390 5.495043 5.773848 34 H 2.919717 4.135936 4.824796 4.196048 5.135204 35 H 4.568774 3.868837 4.150763 5.583258 5.010664 36 H 3.366230 3.039324 5.374867 4.145821 3.872653 37 H 4.544372 4.658012 4.299253 5.503411 5.597866 38 H 4.066221 2.945200 4.993013 5.128656 4.270078 39 H 3.351085 1.081237 6.702341 3.866033 2.141141 40 H 2.152827 3.866490 8.681547 1.081720 3.410268 41 H 3.838039 2.163814 8.988339 3.400544 1.082215 42 H 3.770181 4.836864 7.136159 4.472460 5.418539 43 H 7.597810 8.380081 2.217346 8.933152 9.625901 44 H 5.920606 5.041220 7.998093 6.524384 5.715096 45 H 9.289372 9.620371 2.743004 10.652520 10.953297 46 H 7.452065 6.751024 2.688384 8.715511 8.112304 47 H 11.309296 11.279604 4.655844 12.674902 12.652664 48 H 9.874127 8.973435 4.638341 11.114606 10.306847 21 22 23 24 25 21 C 0.000000 22 C 6.906171 0.000000 23 C 5.165970 8.876401 0.000000 24 C 7.861304 2.539857 9.867775 0.000000 25 C 2.101871 7.699238 5.786550 7.991629 0.000000 26 C 8.917606 3.025446 11.164212 1.405603 9.122984 27 C 8.022026 3.782711 9.858780 1.404552 7.795961 28 C 9.958806 4.409236 12.285378 2.429819 9.951727 29 C 9.163090 4.963406 11.107507 2.430029 8.746382 30 C 10.076789 5.222866 12.267273 2.810499 9.786205 31 C 11.303945 6.626539 13.547458 4.238509 10.863989 32 H 5.001333 4.211186 4.848671 5.696621 6.107936 33 H 3.198737 3.861995 6.152407 4.701928 3.874206 34 H 2.650931 4.640526 5.127243 6.093259 4.153181 35 H 6.464414 4.914958 5.735856 4.963022 6.609299 36 H 6.222677 5.795930 4.329665 6.436980 6.692836 37 H 7.056489 4.631878 5.942652 5.364451 7.666619 38 H 3.711624 5.720666 5.172372 5.696985 3.192407 39 H 4.736866 7.350727 3.363773 7.536512 4.389213 40 H 5.149314 8.522858 2.161093 10.025830 6.472462 41 H 5.852529 9.479302 2.144824 9.929928 5.691712 42 H 1.078923 6.974691 5.234361 8.248844 3.158443 43 H 7.635058 1.078170 9.840068 2.946764 8.496251 44 H 3.144812 8.515496 6.402746 8.554326 1.079311 45 H 9.074821 2.727091 11.389892 2.164871 9.506967 46 H 7.415136 4.057330 8.971543 2.149718 7.078117 47 H 10.813383 5.063450 13.266418 3.409743 10.868224 48 H 9.482209 5.903370 11.275070 3.410099 8.838119 26 27 28 29 30 26 C 0.000000 27 C 2.414645 0.000000 28 C 1.385630 2.789886 0.000000 29 C 2.789659 1.387263 2.427105 0.000000 30 C 2.415092 2.415236 1.404434 1.402824 0.000000 31 C 3.720595 3.721527 2.454636 2.454039 1.428011 32 H 6.809972 6.169290 8.083861 7.550579 8.415417 33 H 5.794731 5.007871 6.900385 6.252449 7.104822 34 H 7.126004 6.556372 8.348748 7.867326 8.683917 35 H 6.292777 4.777923 7.243350 5.968239 7.110632 36 H 7.718803 6.438986 8.790790 7.686426 8.783772 37 H 6.508999 5.587257 7.615281 6.840850 7.767029 38 H 7.031620 5.358343 7.896837 6.445189 7.647536 39 H 8.925956 7.166608 9.831540 8.259644 9.541237 40 H 11.184655 10.314579 12.434109 11.655073 12.657382 41 H 11.309019 9.616866 12.264920 10.717409 12.002204 42 H 9.235648 8.570426 10.355845 9.765942 10.604360 43 H 2.916158 4.322221 4.250176 5.320286 5.297376 44 H 9.684381 8.209581 10.402359 9.039493 10.111883 45 H 1.082570 3.403037 2.127762 3.872093 3.388209 46 H 3.393988 1.081504 3.871378 2.141978 3.395770 47 H 2.144513 3.872595 1.082713 3.408709 2.159453 48 H 3.872495 2.146338 3.408854 1.082838 2.157740 31 32 33 34 35 31 C 0.000000 32 H 9.816853 0.000000 33 H 8.422708 3.260185 0.000000 34 H 10.045414 2.640668 1.771998 0.000000 35 H 8.354599 3.058993 4.292994 4.782394 0.000000 36 H 10.068191 2.489551 4.736500 4.558603 1.773225 37 H 9.078601 2.465472 4.860850 4.902660 1.770998 38 H 8.818437 4.056004 2.613593 3.477212 3.517963 39 H 10.700079 4.331908 4.559230 4.597025 3.580030 40 H 14.021269 4.505115 6.170324 4.677626 6.448327 41 H 13.160930 5.809688 6.624307 6.130607 5.567777 42 H 11.876878 4.962256 3.584922 2.552726 6.891029 43 H 6.629973 5.139890 4.701002 5.417148 5.969055 44 H 11.093634 7.042805 4.768488 5.204402 7.215507 45 H 4.580434 6.832166 5.988687 7.137439 6.746310 46 H 4.593335 5.622188 4.526268 6.062630 3.937036 47 H 2.678439 8.952396 7.783376 9.181141 8.255779 48 H 2.677582 8.084667 6.741650 8.392361 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.768278 0.000000 38 H 4.029998 4.841010 0.000000 39 H 3.206926 4.741797 2.457637 0.000000 40 H 4.941307 6.141916 6.105193 4.947688 0.000000 41 H 4.541444 6.303621 4.811634 2.486013 4.298607 42 H 6.473856 7.226798 4.536197 5.382876 4.773851 43 H 6.825491 5.588923 6.714377 8.408232 9.352892 44 H 7.392804 8.422639 3.722515 4.799396 7.305925 45 H 8.012441 6.709097 7.547070 9.413567 11.204234 46 H 5.632098 4.998208 4.453321 6.161079 9.581239 47 H 9.765812 8.518918 8.923547 10.883189 13.324404 48 H 7.944315 7.261919 6.533974 8.246545 12.010515 41 42 43 44 45 41 H 0.000000 42 H 6.284949 0.000000 43 H 10.519313 7.631557 0.000000 44 H 5.998436 4.172288 9.313317 0.000000 45 H 11.727500 9.271029 2.255520 10.150013 0.000000 46 H 8.612151 8.029425 4.802094 7.465949 4.298451 47 H 13.308720 11.162308 4.693757 11.326145 2.447338 48 H 10.679131 10.174169 6.339817 9.013921 4.954909 46 47 48 46 H 0.000000 47 H 4.954088 0.000000 48 H 2.469846 4.304466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703139 0.0616459 0.0586339 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.2624185611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.000111 -0.000196 0.000283 Rot= 1.000000 -0.000033 -0.000011 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1354 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3330 2899. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541450 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011967 0.000035052 0.000028136 2 9 -0.000038883 -0.000006410 0.000010626 3 9 0.000093423 0.000019808 0.000019687 4 8 0.000133605 -0.000011019 0.000039514 5 7 -0.000093858 -0.000087039 -0.000149989 6 7 -0.000085688 0.000036656 0.000014275 7 7 0.000094300 0.000067742 0.000066750 8 7 0.000044245 -0.000068000 0.000016497 9 7 0.000017292 0.000021544 0.000010471 10 6 -0.000025962 0.000080821 -0.000048180 11 6 0.000021997 -0.000116599 0.000025489 12 6 0.000051425 0.000033127 0.000065788 13 6 -0.000046261 -0.000044620 -0.000007613 14 6 0.000003290 -0.000036379 -0.000053782 15 6 -0.000006272 -0.000029808 -0.000003491 16 6 -0.000093352 -0.000012438 -0.000003690 17 6 -0.000062272 0.000007440 -0.000044079 18 6 -0.000020788 -0.000021900 0.000045495 19 6 0.000107814 0.000000377 0.000087050 20 6 0.000050378 0.000007487 0.000017298 21 6 -0.000006970 0.000098928 0.000144288 22 6 0.000052472 -0.000018549 -0.000036002 23 6 -0.000135150 -0.000010387 -0.000078774 24 6 0.000051254 -0.000009182 0.000050676 25 6 -0.000067312 -0.000009887 -0.000030013 26 6 0.000033400 0.000002803 0.000038638 27 6 0.000046113 0.000052243 -0.000167539 28 6 0.000001040 -0.000030852 0.000078636 29 6 -0.000044057 0.000000095 -0.000028980 30 6 -0.000014171 0.000022807 -0.000020266 31 6 -0.000070686 -0.000045922 -0.000010361 32 1 0.000044333 0.000036288 -0.000027565 33 1 0.000000817 -0.000006140 0.000012880 34 1 -0.000002275 0.000031750 -0.000036677 35 1 -0.000002223 -0.000009068 -0.000002751 36 1 0.000025877 -0.000003142 0.000006151 37 1 -0.000017493 0.000017043 0.000003633 38 1 -0.000039033 0.000021097 -0.000033289 39 1 -0.000014760 0.000005180 0.000018066 40 1 -0.000018265 -0.000004237 0.000000789 41 1 -0.000017806 -0.000000850 -0.000013932 42 1 0.000003795 0.000000482 -0.000007247 43 1 0.000020376 -0.000013726 -0.000002301 44 1 0.000006990 -0.000016447 -0.000000744 45 1 0.000005418 0.000008084 -0.000002106 46 1 0.000039099 0.000002798 0.000013478 47 1 -0.000000890 -0.000006618 0.000017273 48 1 -0.000012356 0.000009571 -0.000022211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167539 RMS 0.000047762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174768 RMS 0.000031930 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.58D-06 DEPred=-2.77D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 6.3021D-01 4.2327D-02 Trust test= 9.29D-01 RLast= 1.41D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00283 0.00438 0.00637 0.00745 Eigenvalues --- 0.00878 0.01068 0.01197 0.01476 0.01496 Eigenvalues --- 0.01598 0.01646 0.01696 0.01736 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02147 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02355 0.02458 0.02475 Eigenvalues --- 0.02515 0.02908 0.03609 0.04031 0.04752 Eigenvalues --- 0.04868 0.05278 0.05478 0.05565 0.05635 Eigenvalues --- 0.05867 0.06841 0.07687 0.09430 0.12912 Eigenvalues --- 0.14990 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16025 0.16037 0.16090 0.16866 Eigenvalues --- 0.17256 0.18632 0.19213 0.21933 0.22216 Eigenvalues --- 0.22621 0.23048 0.23156 0.23635 0.23930 Eigenvalues --- 0.24084 0.24450 0.24658 0.24946 0.24975 Eigenvalues --- 0.25000 0.25000 0.25010 0.25218 0.25435 Eigenvalues --- 0.26347 0.26927 0.27810 0.28508 0.29244 Eigenvalues --- 0.30527 0.30950 0.31987 0.32368 0.34569 Eigenvalues --- 0.34676 0.34762 0.34852 0.35011 0.35183 Eigenvalues --- 0.35377 0.35585 0.35631 0.35638 0.35722 Eigenvalues --- 0.35788 0.35802 0.35920 0.36086 0.36216 Eigenvalues --- 0.36259 0.38056 0.40968 0.41428 0.41869 Eigenvalues --- 0.42195 0.42683 0.43387 0.45002 0.45494 Eigenvalues --- 0.46025 0.46446 0.46777 0.47107 0.47461 Eigenvalues --- 0.47659 0.48091 0.48336 0.49171 0.50740 Eigenvalues --- 0.51125 0.52721 0.53339 0.54019 0.58775 Eigenvalues --- 0.61224 0.65275 1.30010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.01077235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34654 0.00725 -0.17229 -0.12256 -0.00905 RFO-DIIS coefs: -0.01131 -0.03858 Iteration 1 RMS(Cart)= 0.00259244 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33007 0.00003 -0.00080 0.00049 -0.00031 3.32975 R2 3.25310 0.00003 -0.00016 0.00024 0.00009 3.25319 R3 2.57897 -0.00000 -0.00030 0.00017 -0.00014 2.57883 R4 2.56487 -0.00010 0.00079 -0.00063 0.00016 2.56503 R5 2.68185 0.00004 0.00046 -0.00020 0.00027 2.68212 R6 1.84166 0.00003 0.00009 -0.00001 0.00008 1.84174 R7 2.57252 -0.00001 0.00015 -0.00009 0.00006 2.57258 R8 2.75879 -0.00000 0.00034 -0.00026 0.00008 2.75886 R9 2.54187 0.00006 -0.00045 0.00038 -0.00007 2.54180 R10 2.45216 -0.00001 0.00028 -0.00021 0.00007 2.45223 R11 2.61372 0.00005 -0.00014 0.00013 -0.00002 2.61370 R12 2.50168 -0.00000 -0.00001 0.00001 0.00000 2.50169 R13 2.50662 -0.00005 0.00036 -0.00034 0.00002 2.50664 R14 2.56645 0.00001 -0.00007 0.00002 -0.00005 2.56640 R15 2.18649 0.00002 -0.00001 -0.00001 -0.00002 2.18646 R16 2.97111 0.00011 -0.00062 0.00079 0.00017 2.97128 R17 2.93623 0.00008 -0.00019 0.00027 0.00008 2.93631 R18 2.91705 0.00017 -0.00047 0.00089 0.00043 2.91747 R19 2.90842 0.00005 -0.00015 0.00028 0.00013 2.90855 R20 2.85802 0.00001 0.00010 -0.00001 0.00008 2.85811 R21 2.06214 -0.00006 0.00015 -0.00021 -0.00006 2.06208 R22 2.06019 0.00000 -0.00001 0.00003 0.00002 2.06021 R23 2.05531 -0.00004 0.00009 -0.00016 -0.00008 2.05524 R24 2.63740 0.00009 0.00008 0.00018 0.00027 2.63767 R25 2.64391 0.00005 -0.00028 0.00023 -0.00005 2.64386 R26 2.05830 -0.00000 -0.00002 -0.00001 -0.00003 2.05827 R27 2.06247 -0.00003 0.00008 -0.00012 -0.00004 2.06244 R28 2.06348 -0.00002 0.00003 -0.00007 -0.00003 2.06345 R29 2.61761 -0.00006 0.00011 -0.00017 -0.00006 2.61755 R30 2.63258 -0.00003 0.00024 -0.00016 0.00007 2.63266 R31 2.04324 -0.00002 0.00004 -0.00006 -0.00003 2.04322 R32 2.59428 -0.00003 0.00014 -0.00013 0.00001 2.59429 R33 2.78520 0.00006 -0.00010 0.00022 0.00013 2.78532 R34 2.61642 0.00006 -0.00017 0.00020 0.00004 2.61645 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04417 R36 2.61481 -0.00001 -0.00021 0.00008 -0.00014 2.61467 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03887 -0.00001 0.00004 -0.00003 0.00001 2.03887 R39 2.03745 0.00001 -0.00003 0.00005 0.00002 2.03747 R40 2.65620 0.00002 0.00002 0.00000 0.00002 2.65622 R41 2.65422 0.00014 -0.00024 0.00040 0.00016 2.65438 R42 2.03960 -0.00001 0.00004 -0.00004 0.00000 2.03960 R43 2.61846 -0.00006 0.00003 -0.00014 -0.00011 2.61835 R44 2.04576 -0.00000 0.00002 0.00001 0.00003 2.04579 R45 2.62155 -0.00007 0.00014 -0.00021 -0.00006 2.62148 R46 2.04375 -0.00004 0.00006 -0.00013 -0.00007 2.04367 R47 2.65400 0.00008 -0.00008 0.00018 0.00011 2.65410 R48 2.04603 0.00001 -0.00001 0.00004 0.00003 2.04606 R49 2.65095 0.00002 -0.00006 0.00005 -0.00001 2.65094 R50 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R51 2.69855 -0.00006 0.00007 -0.00012 -0.00005 2.69850 A1 1.55923 0.00001 0.00018 -0.00007 0.00010 1.55933 A2 1.88899 0.00002 -0.00059 0.00035 -0.00024 1.88876 A3 2.10518 0.00003 0.00037 -0.00019 0.00018 2.10536 A4 1.90571 0.00002 -0.00004 0.00019 0.00015 1.90586 A5 2.27230 -0.00005 -0.00033 -0.00001 -0.00034 2.27196 A6 1.96512 0.00001 -0.00016 0.00020 0.00003 1.96515 A7 1.79811 -0.00002 0.00014 -0.00021 -0.00007 1.79804 A8 1.79868 0.00003 0.00002 0.00015 0.00016 1.79884 A9 1.87147 -0.00002 0.00002 -0.00033 -0.00031 1.87116 A10 1.90235 -0.00000 -0.00015 -0.00037 -0.00052 1.90183 A11 1.92469 0.00002 -0.00014 0.00042 0.00029 1.92497 A12 1.92221 -0.00002 0.00051 -0.00049 0.00002 1.92224 A13 1.90848 0.00001 -0.00012 0.00032 0.00020 1.90868 A14 1.93366 0.00001 -0.00012 0.00042 0.00030 1.93396 A15 1.94961 0.00004 -0.00010 0.00034 0.00024 1.94984 A16 1.98278 -0.00003 0.00015 -0.00030 -0.00015 1.98263 A17 1.85349 -0.00001 0.00016 -0.00012 0.00004 1.85353 A18 1.92274 -0.00001 0.00029 -0.00020 0.00008 1.92283 A19 1.88721 -0.00000 -0.00038 0.00037 -0.00001 1.88720 A20 1.86217 0.00001 -0.00015 -0.00007 -0.00022 1.86195 A21 1.96103 0.00008 -0.00006 0.00016 0.00010 1.96113 A22 1.88581 -0.00001 0.00001 0.00011 0.00012 1.88593 A23 1.87224 -0.00005 -0.00010 -0.00021 -0.00031 1.87193 A24 1.89733 -0.00003 0.00022 -0.00022 -0.00001 1.89732 A25 1.94497 -0.00001 -0.00001 0.00010 0.00009 1.94506 A26 1.90081 0.00001 -0.00005 0.00006 0.00001 1.90082 A27 2.15114 0.00006 -0.00064 0.00060 -0.00004 2.15111 A28 2.10925 -0.00002 0.00036 -0.00029 0.00007 2.10932 A29 2.02275 -0.00005 0.00027 -0.00031 -0.00003 2.02272 A30 1.93435 0.00002 0.00009 -0.00001 0.00008 1.93443 A31 1.93254 0.00001 -0.00014 0.00016 0.00002 1.93256 A32 1.91386 -0.00002 0.00012 -0.00018 -0.00005 1.91380 A33 1.89917 -0.00001 -0.00010 0.00009 -0.00001 1.89916 A34 1.89499 0.00000 -0.00003 0.00005 0.00002 1.89500 A35 1.88792 -0.00000 0.00006 -0.00011 -0.00005 1.88787 A36 1.97712 -0.00002 0.00010 -0.00013 -0.00002 1.97710 A37 2.10056 0.00006 -0.00012 0.00032 0.00021 2.10076 A38 2.20481 -0.00004 0.00003 -0.00020 -0.00017 2.20464 A39 2.08499 0.00005 -0.00014 0.00028 0.00014 2.08513 A40 2.03281 -0.00006 0.00032 -0.00042 -0.00010 2.03271 A41 2.16539 0.00001 -0.00018 0.00014 -0.00004 2.16534 A42 2.13600 0.00003 -0.00011 0.00016 0.00006 2.13605 A43 2.06483 -0.00001 0.00030 -0.00029 0.00001 2.06483 A44 2.08233 -0.00001 -0.00019 0.00013 -0.00006 2.08226 A45 1.99655 -0.00000 0.00004 -0.00004 -0.00000 1.99655 A46 2.08282 0.00008 -0.00012 0.00033 0.00020 2.08303 A47 2.20380 -0.00008 0.00009 -0.00029 -0.00020 2.20360 A48 2.04271 0.00001 -0.00018 0.00015 -0.00003 2.04268 A49 2.11278 0.00001 -0.00000 0.00009 0.00009 2.11286 A50 2.12770 -0.00002 0.00018 -0.00023 -0.00005 2.12764 A51 2.06371 0.00000 -0.00021 0.00013 -0.00008 2.06363 A52 2.11851 0.00001 -0.00012 0.00016 0.00004 2.11855 A53 2.10096 -0.00001 0.00033 -0.00029 0.00005 2.10101 A54 1.92594 -0.00004 0.00004 -0.00023 -0.00019 1.92576 A55 2.14707 0.00002 0.00004 0.00011 0.00015 2.14722 A56 2.21015 0.00002 -0.00008 0.00012 0.00004 2.21019 A57 1.92670 -0.00000 -0.00016 0.00005 -0.00010 1.92660 A58 2.10216 0.00001 0.00002 0.00011 0.00013 2.10229 A59 2.25432 -0.00001 0.00014 -0.00016 -0.00003 2.25429 A60 2.06542 0.00001 -0.00027 0.00017 -0.00010 2.06532 A61 2.08196 0.00000 -0.00014 0.00011 -0.00004 2.08192 A62 2.13581 -0.00001 0.00041 -0.00028 0.00014 2.13594 A63 2.12124 -0.00010 0.00019 -0.00043 -0.00024 2.12100 A64 2.09431 0.00007 -0.00006 0.00024 0.00018 2.09450 A65 2.06763 0.00003 -0.00013 0.00019 0.00006 2.06769 A66 1.99632 -0.00000 -0.00016 0.00010 -0.00006 1.99626 A67 2.12717 -0.00002 0.00014 -0.00018 -0.00004 2.12713 A68 2.15969 0.00002 0.00001 0.00008 0.00010 2.15979 A69 2.11248 -0.00002 0.00006 -0.00010 -0.00004 2.11244 A70 2.10098 0.00001 -0.00002 0.00006 0.00004 2.10102 A71 2.06970 0.00000 -0.00005 0.00004 -0.00000 2.06970 A72 2.11206 -0.00001 0.00007 -0.00010 -0.00003 2.11203 A73 2.07920 0.00002 0.00008 -0.00001 0.00006 2.07926 A74 2.09193 -0.00001 -0.00015 0.00011 -0.00004 2.09189 A75 2.09269 -0.00002 0.00009 -0.00012 -0.00002 2.09266 A76 2.09688 -0.00001 -0.00003 -0.00001 -0.00004 2.09684 A77 2.09361 0.00003 -0.00006 0.00013 0.00007 2.09368 A78 2.09287 -0.00004 0.00009 -0.00015 -0.00007 2.09281 A79 2.09730 0.00001 -0.00007 0.00004 -0.00003 2.09727 A80 2.09301 0.00003 -0.00002 0.00011 0.00009 2.09310 A81 2.08864 0.00007 -0.00018 0.00028 0.00010 2.08873 A82 2.09671 -0.00003 0.00013 -0.00016 -0.00003 2.09668 A83 2.09784 -0.00004 0.00005 -0.00012 -0.00007 2.09777 A84 3.14164 -0.00003 0.00012 -0.00147 -0.00135 3.14029 A85 3.14160 -0.00003 0.00015 -0.00148 -0.00133 3.14027 D1 0.00941 -0.00003 0.00008 -0.00089 -0.00082 0.00859 D2 3.11352 -0.00002 0.00050 -0.00105 -0.00055 3.11297 D3 -0.00616 0.00002 0.00009 0.00059 0.00069 -0.00548 D4 3.13147 0.00002 0.00002 0.00068 0.00070 3.13217 D5 -2.77168 -0.00001 -0.00420 0.00046 -0.00374 -2.77542 D6 -0.69120 -0.00005 -0.00366 -0.00051 -0.00417 -0.69537 D7 1.43511 -0.00002 -0.00399 0.00004 -0.00395 1.43116 D8 3.13989 -0.00002 0.00062 0.00010 0.00072 3.14061 D9 -0.00222 -0.00005 -0.00019 -0.00093 -0.00112 -0.00335 D10 -1.00919 -0.00001 0.00248 -0.00074 0.00174 -1.00745 D11 1.08384 -0.00000 0.00272 -0.00084 0.00188 1.08572 D12 3.13065 -0.00002 0.00261 -0.00082 0.00179 3.13244 D13 2.13305 0.00003 0.00349 0.00053 0.00402 2.13707 D14 -2.05710 0.00004 0.00373 0.00042 0.00416 -2.05295 D15 -0.01029 0.00002 0.00362 0.00044 0.00406 -0.00623 D16 -0.00136 0.00005 0.00028 0.00060 0.00088 -0.00048 D17 -3.13720 0.00002 -0.00044 0.00081 0.00036 -3.13684 D18 3.13964 0.00001 -0.00064 -0.00056 -0.00120 3.13845 D19 0.00380 -0.00002 -0.00137 -0.00035 -0.00171 0.00209 D20 -0.00988 0.00002 -0.00022 0.00093 0.00071 -0.00918 D21 -3.11133 0.00002 -0.00068 0.00108 0.00041 -3.11092 D22 0.00508 -0.00001 0.00030 -0.00047 -0.00016 0.00491 D23 -3.13369 -0.00001 0.00007 -0.00059 -0.00052 -3.13420 D24 0.00517 0.00005 0.00005 0.00099 0.00104 0.00620 D25 -3.13929 0.00002 0.00003 0.00040 0.00043 -3.13886 D26 0.00421 -0.00002 -0.00023 0.00001 -0.00022 0.00399 D27 3.13979 0.00001 0.00053 -0.00021 0.00031 3.14011 D28 -0.00598 -0.00002 0.00011 -0.00065 -0.00054 -0.00652 D29 3.13853 0.00001 0.00013 -0.00005 0.00009 3.13862 D30 -0.92044 -0.00002 -0.00064 -0.00002 -0.00066 -0.92110 D31 1.26767 -0.00002 -0.00023 -0.00025 -0.00048 1.26719 D32 -2.97415 -0.00003 -0.00022 -0.00058 -0.00080 -2.97495 D33 -2.98810 0.00001 -0.00076 0.00089 0.00013 -2.98797 D34 -0.79999 0.00001 -0.00034 0.00066 0.00032 -0.79967 D35 1.24137 -0.00000 -0.00034 0.00033 -0.00001 1.24136 D36 1.16637 0.00000 -0.00086 0.00048 -0.00038 1.16599 D37 -2.92870 0.00000 -0.00044 0.00024 -0.00020 -2.92890 D38 -0.88734 -0.00001 -0.00044 -0.00008 -0.00052 -0.88787 D39 1.13925 0.00004 0.00038 0.00069 0.00107 1.14032 D40 -0.94708 0.00002 0.00026 0.00060 0.00086 -0.94622 D41 -3.04212 0.00003 0.00019 0.00060 0.00080 -3.04132 D42 -3.09533 -0.00000 0.00061 -0.00021 0.00040 -3.09493 D43 1.10152 -0.00002 0.00049 -0.00030 0.00019 1.10171 D44 -0.99352 -0.00002 0.00042 -0.00029 0.00013 -0.99339 D45 -0.98161 0.00001 0.00072 0.00014 0.00086 -0.98075 D46 -3.06794 -0.00001 0.00060 0.00005 0.00065 -3.06729 D47 1.12021 -0.00001 0.00054 0.00006 0.00059 1.12080 D48 -3.10483 -0.00000 -0.00003 0.00035 0.00032 -3.10451 D49 0.04710 -0.00001 0.00033 -0.00039 -0.00006 0.04705 D50 1.12466 0.00000 0.00010 0.00031 0.00041 1.12507 D51 -2.00659 -0.00001 0.00046 -0.00043 0.00003 -2.00656 D52 -0.99716 0.00002 -0.00039 0.00044 0.00005 -0.99710 D53 2.15478 0.00001 -0.00002 -0.00030 -0.00033 2.15445 D54 1.12827 -0.00000 0.00013 0.00055 0.00068 1.12896 D55 -0.98109 -0.00001 0.00029 0.00034 0.00063 -0.98046 D56 -3.06306 -0.00000 0.00023 0.00049 0.00072 -3.06234 D57 -1.09266 0.00001 -0.00020 0.00084 0.00064 -1.09202 D58 3.08116 -0.00000 -0.00005 0.00063 0.00059 3.08175 D59 0.99920 0.00001 -0.00011 0.00078 0.00067 0.99987 D60 -3.12157 0.00001 0.00003 0.00083 0.00087 -3.12070 D61 1.05226 -0.00000 0.00019 0.00062 0.00081 1.05307 D62 -1.02971 0.00001 0.00013 0.00077 0.00090 -1.02881 D63 1.92199 -0.00002 -0.00108 -0.00014 -0.00123 1.92076 D64 -1.26234 -0.00001 -0.00060 -0.00032 -0.00091 -1.26325 D65 -2.15883 0.00001 -0.00088 -0.00008 -0.00096 -2.15979 D66 0.94003 0.00001 -0.00040 -0.00025 -0.00065 0.93938 D67 -0.11430 0.00000 -0.00127 0.00021 -0.00106 -0.11536 D68 2.98456 0.00001 -0.00078 0.00004 -0.00074 2.98381 D69 0.00711 0.00000 -0.00014 -0.00004 -0.00017 0.00694 D70 -3.13510 -0.00000 -0.00003 -0.00015 -0.00018 -3.13528 D71 3.13883 0.00001 -0.00048 0.00067 0.00019 3.13902 D72 -0.00338 0.00001 -0.00038 0.00056 0.00018 -0.00320 D73 3.13517 0.00000 0.00001 0.00007 0.00008 3.13525 D74 0.00276 -0.00000 0.00005 0.00002 0.00007 0.00283 D75 0.00319 -0.00001 0.00035 -0.00063 -0.00027 0.00292 D76 -3.12922 -0.00001 0.00039 -0.00068 -0.00028 -3.12950 D77 -3.14062 -0.00000 0.00026 -0.00029 -0.00003 -3.14064 D78 0.00142 -0.00000 0.00013 -0.00015 -0.00002 0.00141 D79 0.00158 -0.00000 0.00016 -0.00018 -0.00002 0.00156 D80 -3.13957 0.00000 0.00003 -0.00004 -0.00001 -3.13957 D81 -0.00129 0.00000 -0.00012 0.00032 0.00020 -0.00109 D82 -3.14034 0.00000 -0.00012 0.00019 0.00007 -3.14027 D83 3.13103 0.00001 -0.00016 0.00037 0.00021 3.13124 D84 -0.00802 0.00000 -0.00016 0.00024 0.00008 -0.00794 D85 0.00216 -0.00001 -0.00024 -0.00022 -0.00046 0.00170 D86 -3.13503 -0.00001 -0.00016 -0.00031 -0.00047 -3.13550 D87 3.14070 -0.00001 0.00001 -0.00009 -0.00008 3.14062 D88 0.00351 -0.00000 0.00009 -0.00018 -0.00009 0.00341 D89 -3.03059 -0.00002 -0.00177 -0.00098 -0.00276 -3.03334 D90 0.11217 -0.00002 -0.00175 -0.00091 -0.00266 0.10950 D91 0.11420 -0.00002 -0.00203 -0.00112 -0.00315 0.11104 D92 -3.02623 -0.00002 -0.00201 -0.00105 -0.00306 -3.02929 D93 -3.14145 0.00000 0.00005 0.00005 0.00010 -3.14135 D94 0.00058 -0.00000 0.00010 -0.00017 -0.00006 0.00051 D95 -0.00031 -0.00000 0.00018 -0.00009 0.00009 -0.00022 D96 -3.14147 -0.00000 0.00023 -0.00031 -0.00008 -3.14154 D97 3.14132 -0.00000 -0.00006 -0.00013 -0.00019 3.14113 D98 -0.00070 0.00000 -0.00012 0.00009 -0.00002 -0.00073 D99 -0.00279 -0.00000 -0.00007 0.00000 -0.00006 -0.00285 D100 3.13837 0.00000 -0.00012 0.00022 0.00010 3.13848 D101 -3.13590 -0.00000 -0.00006 -0.00002 -0.00008 -3.13598 D102 0.01272 -0.00000 -0.00014 -0.00009 -0.00024 0.01249 D103 0.00455 -0.00000 -0.00008 -0.00009 -0.00017 0.00437 D104 -3.13001 -0.00000 -0.00017 -0.00016 -0.00033 -3.13034 D105 3.13695 0.00000 0.00005 0.00002 0.00007 3.13702 D106 -0.00314 0.00000 0.00007 -0.00007 0.00000 -0.00314 D107 -0.00351 0.00000 0.00007 0.00008 0.00016 -0.00335 D108 3.13958 0.00000 0.00009 -0.00000 0.00009 3.13967 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14038 -0.00000 -0.00003 -0.00001 -0.00003 -3.14041 D111 3.13212 0.00000 0.00012 0.00012 0.00024 3.13235 D112 -0.00570 0.00000 0.00006 0.00006 0.00012 -0.00558 D113 0.00052 -0.00000 -0.00002 -0.00003 -0.00005 0.00046 D114 -3.13991 0.00000 -0.00004 0.00002 -0.00003 -3.13993 D115 3.14060 0.00000 -0.00004 0.00006 0.00001 3.14062 D116 0.00018 0.00000 -0.00007 0.00010 0.00004 0.00022 D117 -0.00052 0.00000 0.00002 0.00000 0.00002 -0.00050 D118 -3.14154 -0.00000 -0.00001 -0.00003 -0.00004 -3.14159 D119 3.13730 0.00000 0.00008 0.00006 0.00014 3.13744 D120 -0.00372 0.00000 0.00005 0.00002 0.00007 -0.00365 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14063 0.00000 0.00000 0.00002 0.00003 -3.14060 D123 -3.14122 -0.00000 -0.00000 -0.00006 -0.00006 -3.14128 D124 -0.00020 -0.00000 0.00003 -0.00002 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014151 0.001800 NO RMS Displacement 0.002592 0.001200 NO Predicted change in Energy=-9.985884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750314 -1.698130 2.556476 2 9 0 -3.578163 -1.144043 1.753594 3 9 0 -7.062532 -1.207738 -1.388305 4 8 0 -0.922058 0.295227 -1.308638 5 7 0 -2.140143 2.083272 0.701169 6 7 0 1.561844 -1.011750 0.218458 7 7 0 -1.825240 2.805923 -0.408732 8 7 0 -3.451797 3.839670 0.760343 9 7 0 8.715876 0.919567 -1.610438 10 6 0 -1.589499 -0.203234 -0.159498 11 6 0 -0.888117 -1.553529 0.236740 12 6 0 -1.450865 0.829803 0.992889 13 6 0 -3.075790 -0.472917 -0.478418 14 6 0 -0.811980 -2.526432 -0.953477 15 6 0 0.483352 -1.367177 0.846521 16 6 0 -3.992017 -0.927584 0.471343 17 6 0 -3.579256 -0.279317 -1.769323 18 6 0 2.668462 -0.965592 1.046870 19 6 0 -5.326783 -1.181784 0.202250 20 6 0 -4.912492 -0.519767 -2.094145 21 6 0 -3.111308 2.718207 1.381532 22 6 0 2.414112 -1.306109 2.352259 23 6 0 -5.759153 -0.967205 -1.095454 24 6 0 3.973341 -0.569091 0.487810 25 6 0 -2.641449 3.845185 -0.329470 26 6 0 5.150202 -0.629773 1.254011 27 6 0 4.060773 -0.116380 -0.838997 28 6 0 6.370575 -0.248256 0.720216 29 6 0 5.277181 0.267112 -1.384606 30 6 0 6.443238 0.204749 -0.607224 31 6 0 7.698397 0.599163 -1.162343 32 1 0 -1.514227 -2.007300 1.006680 33 1 0 -0.393409 1.051591 1.138368 34 1 0 -1.861525 0.444853 1.923489 35 1 0 -0.177664 -2.124492 -1.742411 36 1 0 -1.806080 -2.714657 -1.362718 37 1 0 -0.393961 -3.479393 -0.622666 38 1 0 -1.097771 1.251760 -1.372109 39 1 0 -2.900286 0.061468 -2.538679 40 1 0 -5.995477 -1.531818 0.977141 41 1 0 -5.284454 -0.365660 -3.098683 42 1 0 -3.527067 2.340806 2.302833 43 1 0 3.091615 -1.345455 3.190064 44 1 0 -2.646307 4.624362 -1.076312 45 1 0 5.120079 -0.983798 2.276632 46 1 0 3.162217 -0.067105 -1.438777 47 1 0 7.268306 -0.301893 1.323131 48 1 0 5.328585 0.615476 -2.408616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437043 0.000000 3 F 8.765976 4.692165 0.000000 4 O 4.659336 4.301588 6.322236 0.000000 5 N 5.108415 3.686605 6.279057 2.952992 0.000000 6 N 2.568273 5.365987 8.774962 3.195307 4.849421 7 N 5.975988 4.832248 6.670702 2.815877 1.361348 8 N 7.179906 5.083296 6.567375 4.821134 2.192914 9 N 9.362996 12.911956 15.922717 9.662849 11.160237 10 C 3.884064 2.915447 5.698516 1.419318 2.504409 11 C 2.843684 3.115265 6.394040 2.409822 3.874220 12 C 3.698708 3.000023 6.427477 2.421247 1.459927 13 C 5.034958 2.384254 4.154752 2.432668 2.966641 14 C 3.930218 4.109866 6.402923 2.846053 5.074568 15 C 1.762029 4.167551 7.871483 3.063246 4.336986 16 C 5.237482 1.364660 3.600672 3.753431 3.542246 17 C 6.282575 3.627492 3.624962 2.757360 3.708936 18 C 2.548493 6.289009 10.033990 4.475480 5.704188 19 C 6.537591 2.337897 2.354435 4.885279 4.589574 20 C 7.421873 4.120103 2.365203 4.147867 4.719694 21 C 5.983031 3.908114 6.220709 4.230918 1.345065 22 C 1.721514 6.024287 10.188635 5.205428 5.912296 23 C 7.499601 3.592362 1.357355 5.003666 5.062657 24 C 3.992745 7.678411 11.212411 5.285755 6.667476 25 C 7.110631 5.487165 6.796995 4.064145 2.101871 26 C 4.711350 8.757763 12.508667 6.655459 7.798421 27 C 4.999031 8.132095 11.190206 5.021811 6.757362 28 C 6.087801 10.042295 13.631391 7.589079 8.824325 29 C 6.315602 9.500356 12.427538 6.199768 7.916160 30 C 6.785230 10.383698 13.601876 7.399173 8.883422 31 C 8.208717 11.777193 14.872827 8.627052 10.122852 32 H 2.761449 2.358586 6.095813 3.318584 4.149444 33 H 3.298499 3.916882 7.481033 2.615224 2.075233 34 H 3.437259 2.345273 6.383535 3.369218 2.063034 35 H 4.418524 4.974609 6.954656 2.568525 5.246683 36 H 4.788378 3.913887 5.468249 3.137487 5.233675 37 H 3.819582 4.608646 7.086357 3.872623 5.978707 38 H 5.248909 4.654271 6.451958 0.974606 2.465043 39 H 6.510274 4.509588 4.500948 2.341160 3.893857 40 H 6.930198 2.568395 2.615143 5.856830 5.292318 41 H 8.377035 5.202105 2.606923 4.761462 5.506617 42 H 5.888406 3.528235 6.222232 4.900326 2.134294 43 H 2.451021 6.825684 11.139440 6.248178 6.732166 44 H 8.044134 6.492397 7.322143 4.665664 3.142098 45 H 4.436602 8.715427 12.723912 7.141253 8.037402 46 H 4.943640 7.535500 10.288298 4.102380 6.108888 47 H 6.779000 10.887627 14.613192 8.623505 9.725984 48 H 7.139011 9.987495 12.566022 6.354766 8.222353 6 7 8 9 10 6 N 0.000000 7 N 5.142017 0.000000 8 N 6.997607 2.254120 0.000000 9 N 7.632497 10.775786 12.735771 0.000000 10 C 3.275288 3.028650 4.545254 10.467409 0.000000 11 C 2.509216 4.505514 5.994431 10.087861 1.572335 12 C 3.614897 2.451479 3.621754 10.495142 1.553828 13 C 4.720554 3.509918 4.502700 11.927442 1.543859 14 C 3.050039 5.455040 7.101624 10.153154 2.575303 15 C 1.297666 4.931533 6.527180 8.890460 2.581385 16 C 5.560252 4.405511 4.806460 13.009086 2.587419 17 C 5.560454 3.800854 4.835443 12.354466 2.560559 18 C 1.383113 6.044540 7.786540 6.869230 4.490740 19 C 6.890744 5.341902 5.389067 14.314251 3.880170 20 C 6.892548 4.840657 5.411693 13.712697 3.858152 21 C 6.091279 2.206063 1.326456 12.331637 3.636688 22 C 2.316487 6.519508 7.963801 7.769738 4.853262 23 C 7.438102 5.493975 5.645699 14.606560 4.341162 24 C 2.466539 6.768903 8.639683 5.395404 5.612312 25 C 6.446527 1.323837 1.358082 11.797836 4.186309 26 C 3.754276 7.951447 9.706390 4.829033 6.899529 27 C 2.857366 6.585600 8.639845 4.830972 5.691645 28 C 4.894750 8.818952 10.639160 3.506593 8.008664 29 C 4.243704 7.605411 9.672592 3.507324 6.990951 30 C 5.098002 8.670250 10.629893 2.585011 8.055543 31 C 6.492991 9.804967 11.769640 1.157027 9.376276 32 H 3.327857 5.026653 6.164569 10.957685 2.149487 33 H 2.987746 2.742507 4.155722 9.515904 2.165565 34 H 4.092466 3.318919 3.925131 11.162231 2.198375 35 H 2.847647 5.366769 7.249479 9.400997 2.861839 36 H 4.091812 5.602434 7.083430 11.134653 2.793187 37 H 3.259130 6.449770 8.051817 10.164432 3.518104 38 H 3.837569 1.967926 4.097081 9.822159 1.956841 39 H 5.353897 3.636542 5.046040 11.684741 2.729237 40 H 7.613092 6.174749 5.947284 15.136999 4.740225 41 H 7.634963 5.409338 5.994623 14.137748 4.724181 42 H 6.440596 3.234986 2.152099 12.931484 4.036011 43 H 3.358868 7.372973 8.695131 7.733528 5.868310 44 H 7.151974 2.103933 2.153569 11.962859 5.026239 45 H 4.110705 8.355276 9.951987 5.626888 7.180700 46 H 2.489975 5.847223 7.990256 5.643236 4.922793 47 H 5.855588 9.764756 11.506081 3.491884 8.981572 48 H 4.872137 7.744340 9.875871 3.493322 7.320430 11 12 13 14 15 11 C 0.000000 12 C 2.562951 0.000000 13 C 2.542654 2.549943 0.000000 14 C 1.539140 3.932026 3.093128 0.000000 15 C 1.512444 2.930758 3.901623 2.502349 0.000000 16 C 3.175066 3.133348 1.395793 3.833935 4.512530 17 C 3.590284 3.659237 1.399069 3.656904 4.952865 18 C 3.694758 4.493909 5.963696 4.307098 2.230721 19 C 4.454340 4.437830 2.456170 4.850487 5.848686 20 C 4.764167 4.830526 2.446680 4.705532 6.203286 21 C 4.949834 2.544442 3.693772 6.184288 5.467923 22 C 3.929549 4.620396 6.232654 4.777525 2.449246 23 C 5.083849 5.113880 2.797408 5.189014 6.549819 24 C 4.966480 5.624413 7.115694 5.367289 3.598004 25 C 5.704461 3.501236 4.342446 6.658366 6.189996 26 C 6.192694 6.765548 8.407905 6.634601 4.742288 27 C 5.264419 5.884660 7.154556 5.437387 4.147698 28 C 7.390947 7.900094 9.524758 7.718836 5.993941 29 C 6.629810 7.157912 8.434509 6.713243 5.534403 30 C 7.586342 8.078857 9.543989 7.759989 6.332817 31 C 8.962128 9.402512 10.848973 9.068599 7.743313 32 H 1.091206 2.837844 2.645436 2.145895 2.103743 33 H 2.800771 1.090215 3.483288 4.165725 2.589270 34 H 2.790372 1.087586 2.843572 4.266967 3.153056 35 H 2.178940 4.222650 3.567144 1.089188 2.777236 36 H 2.179253 4.270629 2.723886 1.091394 3.455133 37 H 2.166038 4.721890 4.031367 1.091930 2.718391 38 H 3.240678 2.428156 2.772319 3.812042 3.779034 39 H 3.789458 3.893987 2.135660 3.683899 4.994959 40 H 5.160794 5.121621 3.429941 5.620069 6.482237 41 H 5.644808 5.732931 3.428627 5.410533 7.059409 42 H 5.137961 2.882654 3.981965 6.454863 5.652738 43 H 4.960210 5.494857 7.228829 5.813922 3.506522 44 H 6.556041 4.484346 5.150164 7.383340 7.027844 45 H 6.370571 6.936459 8.661616 6.928395 4.867385 46 H 4.628392 5.291311 6.324532 4.698728 3.753544 47 H 8.323105 8.798508 10.501198 8.684615 6.884590 48 H 7.095764 7.587959 8.691593 7.049507 6.164666 16 17 18 19 20 16 C 0.000000 17 C 2.368798 0.000000 18 C 6.685406 6.887373 0.000000 19 C 1.385146 2.784851 8.042641 0.000000 20 C 2.755961 1.393142 8.218005 2.425559 0.000000 21 C 3.859519 4.374017 6.862079 4.637777 5.080263 22 C 6.687272 7.345897 1.372838 8.034890 8.606275 23 C 2.362032 2.383116 8.695646 1.384567 1.383626 24 C 7.973438 7.887987 1.473930 9.324658 9.253484 25 C 5.024406 4.468129 7.296098 5.723999 5.227286 26 C 9.180491 9.244826 2.512909 10.544104 10.605662 27 C 8.198930 7.698188 2.493228 9.505024 9.069598 28 C 10.387817 10.256603 3.785091 11.745976 11.631937 29 C 9.528372 8.881614 3.773201 10.819494 10.244611 30 C 10.551779 10.101247 4.284234 11.879020 11.475560 31 C 11.902338 11.328090 5.712208 13.217004 12.694676 32 H 2.755325 3.867359 4.310645 3.982984 4.834882 33 H 4.160773 4.513935 3.667758 5.495677 5.774117 34 H 2.920840 4.136652 4.824790 4.197217 5.136174 35 H 4.569747 3.869913 4.150129 5.584249 5.011733 36 H 3.366858 3.039797 5.374651 4.146586 3.873284 37 H 4.544732 4.658478 4.299417 5.503837 5.598372 38 H 4.065036 2.942744 4.995260 5.126918 4.267522 39 H 3.351169 1.081223 6.702386 3.866039 2.141126 40 H 2.152855 3.866516 8.682702 1.081726 3.410264 41 H 3.838129 2.163874 8.988571 3.400590 1.082220 42 H 3.775302 4.842543 7.134024 4.478847 5.425467 43 H 7.598941 8.380495 2.217348 8.934385 9.626545 44 H 5.918638 5.039517 8.000142 6.521581 5.712587 45 H 9.289377 9.620005 2.742822 10.652661 10.953151 46 H 7.454666 6.752907 2.688776 8.717718 8.113898 47 H 11.309815 11.279778 4.655683 12.675443 12.652948 48 H 9.876680 8.975466 4.638579 11.116817 10.308605 21 22 23 24 25 21 C 0.000000 22 C 6.904180 0.000000 23 C 5.169992 8.877153 0.000000 24 C 7.861127 2.539795 9.868468 0.000000 25 C 2.101993 7.699753 5.784973 7.994324 0.000000 26 C 8.915031 3.024858 11.164581 1.405613 9.123732 27 C 8.025234 3.782996 9.860052 1.404639 7.802140 28 C 9.957075 4.408652 12.285921 2.429749 9.953626 29 C 9.166577 4.963501 11.108907 2.430057 8.753320 30 C 10.077797 5.222556 12.268260 2.810396 9.790887 31 C 11.305370 6.626172 13.548566 4.238380 10.869349 32 H 5.002160 4.211187 4.849759 5.696584 6.107987 33 H 3.197455 3.861923 6.152781 4.703014 3.874584 34 H 2.650248 4.640127 5.128298 6.093842 4.152874 35 H 6.466609 4.914608 5.736802 4.962257 6.610876 36 H 6.224994 5.796126 4.330336 6.436584 6.693054 37 H 7.057694 4.632344 5.943056 5.364358 7.667243 38 H 3.713132 5.722494 5.169993 5.700085 3.193101 39 H 4.740343 7.350807 3.363657 7.536842 4.389090 40 H 5.152153 8.524264 2.161085 10.027144 6.470618 41 H 5.857058 9.479722 2.144790 9.930311 5.690802 42 H 1.078926 6.971373 5.241517 8.247298 3.158559 43 H 7.632850 1.078182 9.840978 2.946584 8.496933 44 H 3.144941 8.516656 6.399673 8.557931 1.079312 45 H 9.069829 2.726144 11.389862 2.164919 9.505376 46 H 7.420865 4.057924 8.973233 2.149803 7.086544 47 H 10.810218 5.062683 13.266759 3.409685 10.868882 48 H 9.487808 5.903606 11.276844 3.410157 8.847333 26 27 28 29 30 26 C 0.000000 27 C 2.414770 0.000000 28 C 1.385570 2.789933 0.000000 29 C 2.789772 1.387229 2.427219 0.000000 30 C 2.415071 2.415157 1.404490 1.402819 0.000000 31 C 3.720531 3.721406 2.454640 2.453966 1.427985 32 H 6.809799 6.169500 8.083712 7.550789 8.415409 33 H 5.794133 5.011373 6.900430 6.255909 7.106615 34 H 7.125119 6.558957 8.348397 7.869955 8.685116 35 H 6.292764 4.776297 7.243219 5.966835 7.109877 36 H 7.719059 6.437801 8.790872 7.685311 8.783220 37 H 6.509992 5.585813 7.615939 6.839496 7.766623 38 H 7.033764 5.363449 7.899624 6.450558 7.651673 39 H 8.925955 7.167767 9.831846 8.261061 9.542143 40 H 11.185548 10.316490 12.435143 11.657050 12.658891 41 H 11.309188 9.617774 12.265295 10.718516 12.002979 42 H 9.231434 8.572291 10.352354 9.767917 10.603687 43 H 2.915181 4.322410 4.249185 5.320213 5.296783 44 H 9.686170 8.216805 10.405483 9.047781 10.117948 45 H 1.082587 3.403188 2.127720 3.872224 3.388218 46 H 3.394082 1.081465 3.871386 2.141893 3.395657 47 H 2.144446 3.872659 1.082730 3.408840 2.159559 48 H 3.872635 2.146314 3.409013 1.082865 2.157814 31 32 33 34 35 31 C 0.000000 32 H 9.816861 0.000000 33 H 8.424683 3.260428 0.000000 34 H 10.046804 2.640873 1.771978 0.000000 35 H 8.353868 3.059026 4.293360 4.782860 0.000000 36 H 10.067603 2.489896 4.736634 4.559028 1.773189 37 H 9.078113 2.465121 4.861179 4.902689 1.770981 38 H 8.822837 4.056297 2.615089 3.477842 3.518920 39 H 10.701191 4.332498 4.559107 4.597494 3.581220 40 H 14.022862 4.506501 6.171155 4.678928 6.449355 41 H 13.161866 5.810645 6.624464 6.131524 5.568866 42 H 11.876524 4.963624 3.582997 2.551974 6.893576 43 H 6.629285 5.139940 4.701135 5.416919 5.968617 44 H 11.100565 7.042685 4.769178 5.204132 7.216989 45 H 4.580397 6.831864 5.986402 7.135023 6.746849 46 H 4.593175 5.622611 4.531626 6.066705 3.934442 47 H 2.678518 8.952176 7.782540 9.179971 8.256021 48 H 2.677587 8.085003 6.746296 8.396065 6.186277 36 37 38 39 40 36 H 0.000000 37 H 1.768213 0.000000 38 H 4.029175 4.841572 0.000000 39 H 3.207342 4.742412 2.454942 0.000000 40 H 4.942176 6.142427 6.103671 4.947703 0.000000 41 H 4.542076 6.304199 4.808889 2.486021 4.298584 42 H 6.477328 7.228390 4.537918 5.387808 4.779929 43 H 6.825683 5.589261 6.716390 8.408377 9.354517 44 H 7.392511 8.423166 3.722890 4.798232 7.302888 45 H 8.013266 6.711078 7.548026 9.413079 11.204668 46 H 5.630212 4.995613 4.459971 6.162812 9.583601 47 H 9.766253 8.520151 8.925772 10.883284 13.325178 48 H 7.942740 7.259828 6.540432 8.248524 12.012851 41 42 43 44 45 41 H 0.000000 42 H 6.292037 0.000000 43 H 10.519832 7.627755 0.000000 44 H 5.995842 4.172408 9.314743 0.000000 45 H 11.727336 9.264277 2.253846 10.149407 0.000000 46 H 8.613400 8.033941 4.802638 7.475306 4.298583 47 H 13.308955 11.157229 4.692463 11.328057 2.447251 48 H 10.680609 10.178265 6.339913 9.024694 4.955068 46 47 48 46 H 0.000000 47 H 4.954113 0.000000 48 H 2.469747 4.304651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703248 0.0616217 0.0586278 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.1011586248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.000078 0.000105 0.000044 Rot= 1.000000 -0.000044 0.000011 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1651 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3335 2904. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541546 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019408 -0.000048272 0.000081214 2 9 0.000014516 -0.000001286 0.000025858 3 9 0.000137696 0.000021693 0.000025748 4 8 0.000004557 -0.000035964 0.000028266 5 7 0.000050640 -0.000095800 -0.000101512 6 7 -0.000056348 -0.000016323 -0.000009287 7 7 -0.000026509 -0.000023516 0.000033021 8 7 -0.000040023 -0.000032386 0.000020704 9 7 0.000029818 -0.000003609 -0.000067431 10 6 0.000021113 0.000099370 -0.000109801 11 6 0.000007471 -0.000070758 0.000042575 12 6 0.000001905 0.000017303 0.000059624 13 6 -0.000003178 -0.000028188 0.000099555 14 6 -0.000000889 0.000004866 -0.000019285 15 6 0.000022760 0.000041791 -0.000077906 16 6 -0.000036824 0.000012236 -0.000064922 17 6 -0.000051604 -0.000006016 -0.000048418 18 6 0.000000834 -0.000024088 0.000028155 19 6 0.000099010 0.000002942 0.000050207 20 6 0.000095013 0.000027201 0.000007462 21 6 -0.000040001 0.000116869 0.000027639 22 6 0.000007754 0.000019533 -0.000034186 23 6 -0.000230201 -0.000028150 -0.000056505 24 6 0.000006990 0.000002046 0.000022154 25 6 0.000016882 0.000024214 0.000045517 26 6 0.000003174 -0.000000408 0.000032235 27 6 0.000022347 0.000015845 -0.000074328 28 6 0.000048113 -0.000013608 0.000035536 29 6 -0.000033936 -0.000002827 -0.000021212 30 6 -0.000022053 -0.000006012 -0.000065561 31 6 -0.000044233 0.000013051 0.000130944 32 1 -0.000000204 0.000029987 -0.000021590 33 1 -0.000004828 -0.000016465 -0.000001883 34 1 -0.000009505 0.000005930 -0.000002084 35 1 0.000002383 0.000000950 -0.000006730 36 1 0.000010901 0.000001189 0.000006976 37 1 -0.000006783 0.000010206 0.000008313 38 1 -0.000003247 -0.000004844 -0.000003645 39 1 -0.000007190 0.000000259 0.000002392 40 1 -0.000009699 -0.000001975 0.000000518 41 1 -0.000013721 0.000000269 -0.000008722 42 1 0.000010128 -0.000002211 -0.000011225 43 1 -0.000005923 -0.000006471 -0.000000546 44 1 0.000002036 -0.000011425 0.000005960 45 1 0.000011139 0.000013473 -0.000018412 46 1 0.000008997 0.000000991 0.000008129 47 1 -0.000004203 -0.000003439 -0.000000053 48 1 -0.000004482 0.000001829 -0.000003456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230201 RMS 0.000043670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141568 RMS 0.000021134 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.67D-07 DEPred=-9.99D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.33D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00220 0.00260 0.00297 0.00629 0.00740 Eigenvalues --- 0.00876 0.01053 0.01196 0.01446 0.01484 Eigenvalues --- 0.01609 0.01647 0.01700 0.01753 0.01925 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02128 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02194 0.02213 0.02229 0.02245 0.02280 Eigenvalues --- 0.02284 0.02302 0.02361 0.02471 0.02479 Eigenvalues --- 0.02745 0.02908 0.03661 0.04548 0.04810 Eigenvalues --- 0.04966 0.05358 0.05483 0.05591 0.05641 Eigenvalues --- 0.05890 0.06967 0.07808 0.09444 0.12875 Eigenvalues --- 0.14924 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16024 0.16052 0.16086 0.16944 Eigenvalues --- 0.17450 0.18638 0.19298 0.21950 0.22242 Eigenvalues --- 0.22596 0.23095 0.23386 0.23648 0.24011 Eigenvalues --- 0.24111 0.24423 0.24639 0.24948 0.24965 Eigenvalues --- 0.25000 0.25007 0.25070 0.25135 0.25544 Eigenvalues --- 0.26214 0.26965 0.27825 0.28564 0.29798 Eigenvalues --- 0.30678 0.31207 0.31946 0.32599 0.34568 Eigenvalues --- 0.34683 0.34752 0.34837 0.35013 0.35202 Eigenvalues --- 0.35302 0.35623 0.35625 0.35638 0.35729 Eigenvalues --- 0.35782 0.35795 0.35844 0.36088 0.36219 Eigenvalues --- 0.36291 0.38224 0.40936 0.41412 0.42052 Eigenvalues --- 0.42644 0.42852 0.43793 0.45037 0.45381 Eigenvalues --- 0.46428 0.46631 0.46982 0.47109 0.47416 Eigenvalues --- 0.47661 0.48053 0.48137 0.48714 0.50715 Eigenvalues --- 0.51642 0.52930 0.53818 0.54155 0.59760 Eigenvalues --- 0.61633 0.65267 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.41221740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02205 0.41580 -0.21937 -0.15380 -0.05991 RFO-DIIS coefs: 0.02305 -0.00501 -0.02282 Iteration 1 RMS(Cart)= 0.00252235 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32975 0.00008 -0.00057 0.00049 -0.00008 3.32967 R2 3.25319 0.00000 -0.00010 0.00018 0.00007 3.25326 R3 2.57883 0.00003 -0.00023 0.00018 -0.00005 2.57878 R4 2.56503 -0.00014 0.00056 -0.00059 -0.00003 2.56500 R5 2.68212 -0.00003 0.00040 -0.00030 0.00009 2.68222 R6 1.84174 -0.00001 0.00008 -0.00004 0.00003 1.84177 R7 2.57258 -0.00005 0.00021 -0.00022 -0.00001 2.57256 R8 2.75886 -0.00000 0.00024 -0.00021 0.00003 2.75889 R9 2.54180 0.00009 -0.00037 0.00040 0.00003 2.54184 R10 2.45223 -0.00003 0.00022 -0.00022 0.00000 2.45224 R11 2.61370 0.00003 -0.00003 0.00000 -0.00003 2.61368 R12 2.50169 0.00002 -0.00004 0.00007 0.00003 2.50172 R13 2.50664 -0.00005 0.00033 -0.00036 -0.00003 2.50661 R14 2.56640 0.00000 -0.00001 -0.00004 -0.00005 2.56635 R15 2.18646 0.00005 -0.00000 -0.00001 -0.00001 2.18645 R16 2.97128 0.00005 -0.00016 0.00029 0.00013 2.97141 R17 2.93631 0.00002 -0.00005 0.00008 0.00003 2.93635 R18 2.91747 -0.00000 -0.00018 0.00031 0.00013 2.91760 R19 2.90855 -0.00001 -0.00004 0.00007 0.00003 2.90858 R20 2.85811 0.00000 0.00014 -0.00008 0.00005 2.85816 R21 2.06208 -0.00003 0.00003 -0.00005 -0.00002 2.06206 R22 2.06021 -0.00001 -0.00002 0.00002 0.00000 2.06021 R23 2.05524 -0.00000 0.00002 -0.00004 -0.00002 2.05522 R24 2.63767 -0.00004 0.00013 -0.00005 0.00008 2.63775 R25 2.64386 0.00004 -0.00016 0.00014 -0.00002 2.64383 R26 2.05827 0.00001 -0.00003 0.00001 -0.00002 2.05825 R27 2.06244 -0.00001 0.00004 -0.00007 -0.00002 2.06241 R28 2.06345 -0.00001 0.00001 -0.00003 -0.00002 2.06343 R29 2.61755 -0.00004 0.00005 -0.00011 -0.00006 2.61749 R30 2.63266 -0.00004 0.00015 -0.00013 0.00002 2.63267 R31 2.04322 -0.00001 0.00001 -0.00002 -0.00001 2.04321 R32 2.59429 -0.00002 0.00006 -0.00006 0.00000 2.59429 R33 2.78532 0.00002 -0.00002 0.00011 0.00009 2.78541 R34 2.61645 0.00006 -0.00009 0.00016 0.00007 2.61652 R35 2.04417 0.00001 -0.00002 0.00002 0.00001 2.04417 R36 2.61467 0.00004 -0.00016 0.00011 -0.00005 2.61463 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03887 -0.00002 0.00003 -0.00004 -0.00001 2.03887 R39 2.03747 -0.00000 0.00000 -0.00000 0.00000 2.03747 R40 2.65622 0.00003 0.00003 -0.00001 0.00002 2.65624 R41 2.65438 0.00005 -0.00005 0.00014 0.00009 2.65447 R42 2.03960 -0.00001 0.00005 -0.00006 -0.00000 2.03960 R43 2.61835 -0.00001 -0.00003 -0.00003 -0.00006 2.61829 R44 2.04579 -0.00002 0.00002 -0.00002 0.00000 2.04580 R45 2.62148 -0.00003 0.00005 -0.00009 -0.00004 2.62144 R46 2.04367 -0.00001 -0.00000 -0.00004 -0.00004 2.04363 R47 2.65410 0.00003 0.00001 0.00004 0.00005 2.65416 R48 2.04606 -0.00000 0.00000 0.00001 0.00002 2.04608 R49 2.65094 0.00002 -0.00002 0.00002 -0.00000 2.65094 R50 2.04632 0.00000 -0.00001 0.00003 0.00003 2.04635 R51 2.69850 -0.00004 -0.00000 -0.00003 -0.00003 2.69847 A1 1.55933 -0.00002 0.00019 -0.00018 0.00001 1.55935 A2 1.88876 0.00000 -0.00032 0.00014 -0.00019 1.88857 A3 2.10536 0.00005 0.00030 -0.00012 0.00018 2.10554 A4 1.90586 -0.00003 -0.00001 0.00002 0.00001 1.90587 A5 2.27196 -0.00002 -0.00029 0.00010 -0.00019 2.27177 A6 1.96515 -0.00000 -0.00007 0.00010 0.00003 1.96518 A7 1.79804 0.00001 0.00030 -0.00032 -0.00001 1.79803 A8 1.79884 -0.00003 0.00034 -0.00030 0.00004 1.79888 A9 1.87116 -0.00002 0.00009 -0.00019 -0.00010 1.87106 A10 1.90183 0.00003 -0.00021 0.00008 -0.00013 1.90170 A11 1.92497 0.00001 -0.00020 0.00038 0.00018 1.92515 A12 1.92224 -0.00000 0.00043 -0.00038 0.00005 1.92229 A13 1.90868 0.00000 -0.00003 -0.00005 -0.00007 1.90860 A14 1.93396 -0.00002 -0.00007 0.00015 0.00007 1.93403 A15 1.94984 0.00000 0.00002 0.00004 0.00006 1.94990 A16 1.98263 0.00002 0.00026 -0.00026 -0.00001 1.98262 A17 1.85353 -0.00002 0.00008 -0.00013 -0.00005 1.85348 A18 1.92283 -0.00003 0.00024 -0.00024 -0.00000 1.92282 A19 1.88720 0.00001 -0.00041 0.00043 0.00002 1.88722 A20 1.86195 0.00001 -0.00024 0.00022 -0.00003 1.86192 A21 1.96113 0.00002 -0.00002 0.00004 0.00002 1.96115 A22 1.88593 0.00001 -0.00002 0.00019 0.00017 1.88610 A23 1.87193 -0.00003 -0.00011 -0.00010 -0.00021 1.87172 A24 1.89732 -0.00002 0.00022 -0.00029 -0.00007 1.89725 A25 1.94506 0.00000 -0.00001 0.00006 0.00005 1.94511 A26 1.90082 0.00001 -0.00005 0.00010 0.00005 1.90087 A27 2.15111 0.00000 -0.00036 0.00027 -0.00009 2.15102 A28 2.10932 -0.00000 0.00020 -0.00013 0.00007 2.10939 A29 2.02272 -0.00000 0.00015 -0.00014 0.00002 2.02274 A30 1.93443 0.00001 0.00012 -0.00011 0.00001 1.93444 A31 1.93256 -0.00000 -0.00009 0.00008 -0.00000 1.93255 A32 1.91380 -0.00002 0.00006 -0.00012 -0.00006 1.91374 A33 1.89916 0.00000 -0.00007 0.00010 0.00002 1.89919 A34 1.89500 0.00001 -0.00002 0.00006 0.00004 1.89505 A35 1.88787 0.00001 -0.00000 -0.00001 -0.00001 1.88785 A36 1.97710 0.00000 -0.00001 0.00000 -0.00000 1.97710 A37 2.10076 0.00002 -0.00004 0.00020 0.00015 2.10092 A38 2.20464 -0.00003 0.00004 -0.00020 -0.00016 2.20448 A39 2.08513 -0.00001 -0.00002 0.00004 0.00002 2.08515 A40 2.03271 0.00000 0.00014 -0.00013 0.00002 2.03273 A41 2.16534 0.00001 -0.00012 0.00009 -0.00003 2.16531 A42 2.13605 0.00000 -0.00004 0.00005 0.00001 2.13606 A43 2.06483 0.00000 0.00021 -0.00022 -0.00001 2.06483 A44 2.08226 -0.00001 -0.00017 0.00017 -0.00000 2.08226 A45 1.99655 0.00000 0.00002 -0.00003 -0.00000 1.99654 A46 2.08303 0.00001 0.00008 -0.00001 0.00007 2.08310 A47 2.20360 -0.00002 -0.00010 0.00004 -0.00006 2.20354 A48 2.04268 0.00001 -0.00013 0.00013 0.00000 2.04268 A49 2.11286 0.00000 0.00001 0.00005 0.00006 2.11293 A50 2.12764 -0.00001 0.00012 -0.00018 -0.00007 2.12758 A51 2.06363 0.00001 -0.00017 0.00015 -0.00002 2.06361 A52 2.11855 0.00001 -0.00008 0.00011 0.00004 2.11858 A53 2.10101 -0.00001 0.00024 -0.00026 -0.00002 2.10099 A54 1.92576 0.00003 -0.00019 0.00016 -0.00003 1.92573 A55 2.14722 -0.00002 0.00009 -0.00005 0.00004 2.14726 A56 2.21019 -0.00001 0.00010 -0.00011 -0.00001 2.21019 A57 1.92660 0.00002 -0.00014 0.00011 -0.00003 1.92657 A58 2.10229 -0.00002 0.00006 -0.00002 0.00004 2.10233 A59 2.25429 -0.00000 0.00008 -0.00009 -0.00001 2.25428 A60 2.06532 0.00002 -0.00019 0.00016 -0.00003 2.06529 A61 2.08192 0.00001 -0.00012 0.00012 0.00001 2.08193 A62 2.13594 -0.00004 0.00031 -0.00028 0.00002 2.13597 A63 2.12100 -0.00001 -0.00005 -0.00003 -0.00008 2.12092 A64 2.09450 0.00000 0.00010 -0.00006 0.00004 2.09454 A65 2.06769 0.00001 -0.00005 0.00009 0.00004 2.06773 A66 1.99626 0.00003 -0.00045 0.00044 -0.00001 1.99625 A67 2.12713 -0.00002 0.00023 -0.00027 -0.00004 2.12710 A68 2.15979 -0.00001 0.00021 -0.00017 0.00005 2.15983 A69 2.11244 -0.00000 0.00002 -0.00003 -0.00001 2.11243 A70 2.10102 0.00001 0.00000 0.00004 0.00004 2.10107 A71 2.06970 -0.00001 -0.00002 -0.00000 -0.00003 2.06967 A72 2.11203 -0.00000 0.00005 -0.00008 -0.00003 2.11200 A73 2.07926 -0.00000 0.00011 -0.00012 -0.00001 2.07925 A74 2.09189 0.00000 -0.00016 0.00020 0.00004 2.09193 A75 2.09266 -0.00002 0.00003 -0.00005 -0.00003 2.09263 A76 2.09684 0.00001 -0.00006 0.00007 0.00001 2.09685 A77 2.09368 0.00002 0.00004 -0.00001 0.00002 2.09370 A78 2.09281 -0.00002 -0.00001 -0.00001 -0.00002 2.09279 A79 2.09727 0.00000 -0.00005 0.00004 -0.00001 2.09726 A80 2.09310 0.00001 0.00006 -0.00003 0.00003 2.09313 A81 2.08873 0.00004 -0.00003 0.00009 0.00006 2.08879 A82 2.09668 -0.00004 0.00005 -0.00012 -0.00007 2.09661 A83 2.09777 0.00000 -0.00002 0.00003 0.00002 2.09779 A84 3.14029 0.00009 0.00016 0.00223 0.00239 3.14268 A85 3.14027 0.00005 0.00028 0.00094 0.00121 3.14148 D1 0.00859 0.00002 0.00033 -0.00001 0.00032 0.00891 D2 3.11297 0.00001 0.00015 -0.00009 0.00006 3.11304 D3 -0.00548 -0.00001 -0.00014 -0.00016 -0.00029 -0.00577 D4 3.13217 -0.00000 0.00003 0.00011 0.00014 3.13231 D5 -2.77542 -0.00001 -0.00346 0.00084 -0.00262 -2.77804 D6 -0.69537 -0.00000 -0.00301 0.00032 -0.00269 -0.69807 D7 1.43116 -0.00000 -0.00337 0.00079 -0.00257 1.42858 D8 3.14061 0.00001 0.00100 -0.00001 0.00099 -3.14158 D9 -0.00335 0.00000 0.00048 -0.00065 -0.00017 -0.00352 D10 -1.00745 -0.00000 0.00182 -0.00054 0.00128 -1.00617 D11 1.08572 -0.00000 0.00207 -0.00075 0.00132 1.08704 D12 3.13244 -0.00000 0.00193 -0.00058 0.00135 3.13379 D13 2.13707 0.00001 0.00246 0.00026 0.00272 2.13979 D14 -2.05295 0.00001 0.00271 0.00005 0.00276 -2.05019 D15 -0.00623 0.00001 0.00257 0.00022 0.00279 -0.00344 D16 -0.00048 0.00001 -0.00041 0.00078 0.00037 -0.00011 D17 -3.13684 0.00000 -0.00044 0.00044 -0.00000 -3.13684 D18 3.13845 -0.00000 -0.00100 0.00005 -0.00094 3.13750 D19 0.00209 -0.00001 -0.00103 -0.00029 -0.00131 0.00078 D20 -0.00918 -0.00001 -0.00043 0.00018 -0.00025 -0.00942 D21 -3.11092 -0.00000 -0.00023 0.00025 0.00002 -3.11091 D22 0.00491 0.00000 0.00032 -0.00031 0.00001 0.00493 D23 -3.13420 0.00000 0.00007 -0.00011 -0.00005 -3.13425 D24 0.00620 -0.00001 -0.00041 0.00033 -0.00008 0.00613 D25 -3.13886 0.00001 -0.00006 0.00029 0.00023 -3.13863 D26 0.00399 -0.00002 0.00015 -0.00054 -0.00039 0.00360 D27 3.14011 -0.00001 0.00019 -0.00018 0.00000 3.14011 D28 -0.00652 0.00002 0.00017 0.00012 0.00029 -0.00623 D29 3.13862 -0.00000 -0.00018 0.00016 -0.00002 3.13859 D30 -0.92110 0.00001 -0.00115 0.00018 -0.00098 -0.92207 D31 1.26719 -0.00001 -0.00061 -0.00032 -0.00093 1.26626 D32 -2.97495 0.00001 -0.00072 -0.00028 -0.00100 -2.97595 D33 -2.98797 -0.00002 -0.00119 0.00041 -0.00078 -2.98875 D34 -0.79967 -0.00003 -0.00065 -0.00009 -0.00074 -0.80041 D35 1.24136 -0.00002 -0.00075 -0.00006 -0.00081 1.24056 D36 1.16599 0.00001 -0.00136 0.00050 -0.00086 1.16513 D37 -2.92890 -0.00000 -0.00082 0.00000 -0.00081 -2.92972 D38 -0.88787 0.00001 -0.00092 0.00004 -0.00088 -0.88875 D39 1.14032 0.00003 0.00047 0.00045 0.00092 1.14124 D40 -0.94622 0.00001 0.00037 0.00037 0.00074 -0.94548 D41 -3.04132 0.00001 0.00030 0.00040 0.00070 -3.04062 D42 -3.09493 0.00002 0.00070 0.00004 0.00074 -3.09419 D43 1.10171 0.00000 0.00060 -0.00003 0.00056 1.10227 D44 -0.99339 0.00001 0.00053 -0.00001 0.00052 -0.99287 D45 -0.98075 0.00001 0.00090 -0.00017 0.00073 -0.98002 D46 -3.06729 -0.00001 0.00080 -0.00025 0.00055 -3.06674 D47 1.12080 -0.00001 0.00073 -0.00022 0.00051 1.12131 D48 -3.10451 -0.00001 0.00057 -0.00013 0.00044 -3.10407 D49 0.04705 -0.00001 0.00050 -0.00011 0.00040 0.04744 D50 1.12507 0.00000 0.00060 -0.00010 0.00050 1.12557 D51 -2.00656 0.00000 0.00053 -0.00007 0.00046 -2.00610 D52 -0.99710 0.00002 0.00013 0.00032 0.00044 -0.99666 D53 2.15445 0.00002 0.00006 0.00034 0.00040 2.15485 D54 1.12896 0.00001 0.00060 -0.00010 0.00050 1.12946 D55 -0.98046 0.00000 0.00067 -0.00020 0.00046 -0.97999 D56 -3.06234 0.00001 0.00069 -0.00017 0.00052 -3.06181 D57 -1.09202 0.00000 0.00006 0.00040 0.00046 -1.09156 D58 3.08175 -0.00001 0.00013 0.00029 0.00042 3.08218 D59 0.99987 0.00000 0.00015 0.00033 0.00048 1.00035 D60 -3.12070 -0.00000 0.00046 0.00002 0.00048 -3.12022 D61 1.05307 -0.00001 0.00053 -0.00008 0.00045 1.05352 D62 -1.02881 -0.00000 0.00055 -0.00004 0.00051 -1.02830 D63 1.92076 0.00000 -0.00065 0.00016 -0.00048 1.92028 D64 -1.26325 -0.00001 -0.00085 0.00008 -0.00077 -1.26402 D65 -2.15979 0.00000 -0.00023 -0.00017 -0.00041 -2.16020 D66 0.93938 -0.00001 -0.00044 -0.00025 -0.00069 0.93869 D67 -0.11536 0.00001 -0.00074 0.00033 -0.00040 -0.11576 D68 2.98381 -0.00000 -0.00094 0.00025 -0.00069 2.98313 D69 0.00694 0.00000 -0.00014 0.00008 -0.00006 0.00688 D70 -3.13528 0.00000 -0.00016 0.00015 -0.00001 -3.13529 D71 3.13902 0.00000 -0.00008 0.00006 -0.00002 3.13900 D72 -0.00320 0.00000 -0.00009 0.00013 0.00003 -0.00317 D73 3.13525 0.00000 0.00009 -0.00010 -0.00001 3.13524 D74 0.00283 0.00000 0.00010 -0.00014 -0.00003 0.00280 D75 0.00292 0.00000 0.00003 -0.00008 -0.00005 0.00287 D76 -3.12950 -0.00000 0.00004 -0.00012 -0.00007 -3.12957 D77 -3.14064 -0.00000 0.00006 -0.00003 0.00003 -3.14061 D78 0.00141 -0.00000 0.00001 0.00003 0.00004 0.00145 D79 0.00156 -0.00000 0.00008 -0.00010 -0.00002 0.00154 D80 -3.13957 -0.00000 0.00003 -0.00004 -0.00001 -3.13958 D81 -0.00109 -0.00000 0.00003 0.00002 0.00005 -0.00104 D82 -3.14027 0.00000 -0.00003 0.00005 0.00002 -3.14025 D83 3.13124 -0.00000 0.00002 0.00005 0.00007 3.13131 D84 -0.00794 0.00000 -0.00004 0.00008 0.00004 -0.00789 D85 0.00170 0.00001 -0.00007 0.00030 0.00023 0.00193 D86 -3.13550 -0.00000 -0.00025 -0.00000 -0.00026 -3.13576 D87 3.14062 0.00001 0.00021 0.00008 0.00029 3.14091 D88 0.00341 -0.00000 0.00002 -0.00022 -0.00019 0.00322 D89 -3.03334 -0.00002 -0.00151 -0.00094 -0.00245 -3.03580 D90 0.10950 -0.00002 -0.00141 -0.00104 -0.00245 0.10705 D91 0.11104 -0.00001 -0.00180 -0.00072 -0.00252 0.10852 D92 -3.02929 -0.00002 -0.00170 -0.00082 -0.00252 -3.03181 D93 -3.14135 -0.00000 0.00010 -0.00010 0.00000 -3.14134 D94 0.00051 0.00000 -0.00001 0.00003 0.00002 0.00053 D95 -0.00022 -0.00000 0.00016 -0.00016 -0.00001 -0.00022 D96 -3.14154 -0.00000 0.00005 -0.00004 0.00001 -3.14153 D97 3.14113 0.00000 -0.00016 0.00014 -0.00002 3.14112 D98 -0.00073 0.00000 -0.00005 0.00001 -0.00003 -0.00076 D99 -0.00285 0.00000 -0.00010 0.00011 0.00001 -0.00284 D100 3.13848 -0.00000 0.00002 -0.00002 -0.00000 3.13847 D101 -3.13598 -0.00000 -0.00002 -0.00010 -0.00012 -3.13610 D102 0.01249 -0.00000 -0.00012 -0.00012 -0.00024 0.01225 D103 0.00437 -0.00000 -0.00011 -0.00001 -0.00012 0.00425 D104 -3.13034 -0.00000 -0.00021 -0.00002 -0.00024 -3.13058 D105 3.13702 0.00000 0.00001 0.00007 0.00009 3.13711 D106 -0.00314 0.00000 0.00002 0.00002 0.00004 -0.00310 D107 -0.00335 0.00000 0.00011 -0.00002 0.00009 -0.00327 D108 3.13967 -0.00000 0.00011 -0.00007 0.00004 3.13971 D109 -0.00248 0.00000 0.00005 0.00005 0.00010 -0.00238 D110 -3.14041 -0.00000 -0.00004 0.00001 -0.00003 -3.14044 D111 3.13235 0.00000 0.00015 0.00007 0.00022 3.13258 D112 -0.00558 0.00000 0.00007 0.00002 0.00009 -0.00549 D113 0.00046 -0.00000 -0.00005 0.00000 -0.00005 0.00042 D114 -3.13993 0.00000 -0.00003 0.00002 -0.00001 -3.13994 D115 3.14062 -0.00000 -0.00005 0.00005 0.00000 3.14062 D116 0.00022 0.00000 -0.00003 0.00007 0.00004 0.00026 D117 -0.00050 -0.00000 0.00001 -0.00007 -0.00006 -0.00056 D118 -3.14159 -0.00000 -0.00006 -0.00007 -0.00013 3.14147 D119 3.13744 0.00000 0.00010 -0.00002 0.00007 3.13751 D120 -0.00365 -0.00000 0.00003 -0.00002 0.00001 -0.00364 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14060 0.00000 0.00006 0.00004 0.00010 -3.14050 D123 -3.14128 0.00000 -0.00003 0.00003 -0.00001 -3.14129 D124 -0.00020 0.00000 0.00004 0.00003 0.00006 -0.00014 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013926 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-5.575491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750711 -1.696807 2.556900 2 9 0 -3.579196 -1.143844 1.752642 3 9 0 -7.061318 -1.208384 -1.391670 4 8 0 -0.921090 0.296772 -1.307325 5 7 0 -2.142086 2.083202 0.702801 6 7 0 1.562140 -1.011556 0.218561 7 7 0 -1.828834 2.806095 -0.407402 8 7 0 -3.453455 3.839698 0.764460 9 7 0 8.715747 0.916140 -1.614263 10 6 0 -1.589394 -0.202448 -0.158955 11 6 0 -0.887864 -1.552798 0.237098 12 6 0 -1.451799 0.830145 0.993981 13 6 0 -3.075438 -0.472521 -0.479029 14 6 0 -0.811667 -2.525621 -0.953200 15 6 0 0.483619 -1.366407 0.846905 16 6 0 -3.992218 -0.927444 0.470141 17 6 0 -3.578061 -0.279023 -1.770264 18 6 0 2.668835 -0.965137 1.046833 19 6 0 -5.326694 -1.181992 0.200102 20 6 0 -4.911009 -0.519845 -2.096032 21 6 0 -3.111950 2.718202 1.384991 22 6 0 2.414539 -1.304866 2.352439 23 6 0 -5.758218 -0.967500 -1.097937 24 6 0 3.973833 -0.569270 0.487481 25 6 0 -2.644788 3.845455 -0.326566 26 6 0 5.150199 -0.627050 1.254684 27 6 0 4.061855 -0.120157 -0.840562 28 6 0 6.370682 -0.246326 0.720652 29 6 0 5.278387 0.262539 -1.386396 30 6 0 6.443930 0.203046 -0.608022 31 6 0 7.699223 0.596765 -1.163291 32 1 0 -1.513921 -2.006651 1.007017 33 1 0 -0.394521 1.052564 1.139792 34 1 0 -1.862455 0.444525 1.924291 35 1 0 -0.177009 -2.123810 -1.741910 36 1 0 -1.805698 -2.713536 -1.362720 37 1 0 -0.394048 -3.478713 -0.622293 38 1 0 -1.099071 1.252845 -1.371666 39 1 0 -2.898659 0.062007 -2.539125 40 1 0 -5.995897 -1.532215 0.974474 41 1 0 -5.282346 -0.365836 -3.100823 42 1 0 -3.526296 2.340663 2.306868 43 1 0 3.092161 -1.344069 3.190155 44 1 0 -2.650841 4.624706 -1.073319 45 1 0 5.119598 -0.978058 2.278332 46 1 0 3.163678 -0.073118 -1.441050 47 1 0 7.268036 -0.297663 1.324343 48 1 0 5.330269 0.608106 -2.411344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438546 0.000000 3 F 8.766844 4.692125 0.000000 4 O 4.658488 4.301662 6.322579 0.000000 5 N 5.108270 3.685278 6.278549 2.953433 0.000000 6 N 2.568232 5.366958 8.774714 3.194758 4.851114 7 N 5.976393 4.830277 6.668111 2.816126 1.361342 8 N 7.179188 5.082126 6.568766 4.822602 2.192891 9 N 9.363113 12.912986 15.921021 9.661597 11.163483 10 C 3.883950 2.915432 5.698548 1.419367 2.504453 11 C 2.843792 3.115667 6.393984 2.409825 3.874331 12 C 3.698547 2.999669 6.427568 2.421187 1.459943 13 C 5.035391 2.384282 4.154714 2.432920 2.966409 14 C 3.930492 4.109757 6.401992 2.846626 5.074801 15 C 1.761984 4.168496 7.871611 3.062691 4.337614 16 C 5.238498 1.364633 3.600645 3.753654 3.541342 17 C 6.282732 3.627503 3.624931 2.757779 3.709202 18 C 2.548499 6.290310 10.034009 4.474599 5.705759 19 C 6.538683 2.337859 2.354433 4.885532 4.588673 20 C 7.422270 4.120120 2.365172 4.148297 4.719772 21 C 5.982125 3.907542 6.222976 4.232229 1.345082 22 C 1.721553 6.025823 10.189186 5.204377 5.912964 23 C 7.500392 3.592358 1.357340 5.004001 5.062198 24 C 3.992788 7.679780 11.212236 5.285038 6.669815 25 C 7.110588 5.485374 6.795695 4.065240 2.101867 26 C 4.711225 8.758845 12.508488 6.654163 7.799196 27 C 4.999225 8.133775 11.189858 5.022095 6.762074 28 C 6.087674 10.043436 13.631070 7.587990 8.825771 29 C 6.315732 9.502012 12.427065 6.200076 7.921046 30 C 6.785198 10.385081 13.601395 7.398739 8.886671 31 C 8.208661 11.778587 14.872265 8.626734 10.126359 32 H 2.761648 2.359185 6.096273 3.318641 4.148980 33 H 3.298301 3.916880 7.481067 2.614742 2.075370 34 H 3.437170 2.345118 6.384033 3.369175 2.062884 35 H 4.418457 4.974646 6.953732 2.569384 5.247579 36 H 4.788777 3.913401 5.466979 3.138081 5.233376 37 H 3.820070 4.608373 7.085113 3.873155 5.978830 38 H 5.249359 4.653648 6.450305 0.974625 2.465925 39 H 6.510054 4.509598 4.500919 2.341628 3.894575 40 H 6.931658 2.568428 2.615076 5.857087 5.291210 41 H 8.377296 5.202128 2.606881 4.761957 5.506957 42 H 5.886975 3.528704 6.226660 4.901733 2.134328 43 H 2.451087 6.827411 11.140228 6.247069 6.732790 44 H 8.044289 6.490306 7.319740 4.666671 3.142082 45 H 4.436370 8.716241 12.723862 7.139471 8.036521 46 H 4.943924 7.537405 10.287944 4.103661 6.115304 47 H 6.778814 10.888613 14.612888 8.622112 9.726522 48 H 7.139218 9.989328 12.565460 6.355728 8.228602 6 7 8 9 10 6 N 0.000000 7 N 5.144414 0.000000 8 N 6.999205 2.254104 0.000000 9 N 7.632126 10.780382 12.739505 0.000000 10 C 3.275567 3.028265 4.546027 10.467334 0.000000 11 C 2.509145 4.505636 5.994946 10.087246 1.572402 12 C 3.616209 2.451613 3.621701 10.497110 1.553847 13 C 4.720627 3.508343 4.503820 11.926826 1.543928 14 C 3.049652 5.455247 7.102583 10.151568 2.575426 15 C 1.297668 4.932596 6.527701 8.890180 2.581460 16 C 5.560688 4.403365 4.806509 13.009070 2.587459 17 C 5.560008 3.799360 4.837790 12.352751 2.560659 18 C 1.383099 6.046984 7.787722 6.869190 4.490894 19 C 6.890966 5.339374 5.389331 14.313777 3.880186 20 C 6.892080 4.838714 5.414101 13.710675 3.858255 21 C 6.092518 2.206079 1.326438 12.334397 3.637601 22 C 2.316474 6.520962 7.963766 7.769995 4.853236 23 C 7.437926 5.491531 5.647088 14.605148 4.341208 24 C 2.466617 6.772360 8.641778 5.395324 5.612658 25 C 6.448718 1.323852 1.358055 11.802576 4.186582 26 C 3.754406 7.953359 9.706443 4.829640 6.899331 27 C 2.857431 6.591722 8.645023 4.830242 5.692800 28 C 4.894870 8.821669 10.640074 3.507490 8.008648 29 C 4.243783 7.611879 9.678188 3.506360 6.992083 30 C 5.098076 8.674949 10.633305 2.584990 8.056077 31 C 6.493073 9.810014 11.773490 1.157021 9.376877 32 H 3.327766 5.026159 6.164448 10.957185 2.149496 33 H 2.989612 2.743344 4.155246 9.518424 2.165529 34 H 4.093598 3.318875 3.924753 11.164325 2.198420 35 H 2.846962 5.367812 7.251235 9.398866 2.862204 36 H 4.091395 5.601740 7.084128 11.132772 2.793099 37 H 3.258921 6.450085 8.052465 10.163026 3.518160 38 H 3.839059 1.968488 4.098532 9.823587 1.956773 39 H 5.353139 3.635765 5.049002 11.682437 2.729345 40 H 7.613568 6.172109 5.946896 15.136990 4.740276 41 H 7.634281 5.407625 5.997647 14.135060 4.724318 42 H 6.441319 3.235006 2.152077 12.933374 4.037238 43 H 3.358855 7.374448 8.694857 7.734061 5.868287 44 H 7.154413 2.103922 2.153569 11.968517 5.026346 45 H 4.110875 8.355459 9.949866 5.627839 7.180008 46 H 2.489960 5.855209 7.997553 5.642172 4.924650 47 H 5.855736 9.766540 11.505720 3.493507 8.981275 48 H 4.872217 7.752399 9.883457 3.491659 7.322020 11 12 13 14 15 11 C 0.000000 12 C 2.563066 0.000000 13 C 2.542698 2.550078 0.000000 14 C 1.539156 3.932232 3.092688 0.000000 15 C 1.512473 2.931265 3.901797 2.502383 0.000000 16 C 3.175277 3.133250 1.395838 3.833533 4.513065 17 C 3.590148 3.659548 1.399056 3.656190 4.952698 18 C 3.694743 4.495048 5.963857 4.306871 2.230730 19 C 4.454444 4.437763 2.456160 4.849836 5.849111 20 C 4.764050 4.830816 2.446683 4.704657 6.203189 21 C 4.950319 2.544357 3.695486 6.185153 5.468244 22 C 3.929632 4.620849 6.232965 4.777646 2.449259 23 C 5.083821 5.113990 2.797385 5.188165 6.549967 24 C 4.966500 5.626046 7.115878 5.366925 3.598084 25 C 5.704878 3.501309 4.342076 6.659100 6.190919 26 C 6.192794 6.765926 8.407779 6.634996 4.742352 27 C 5.264364 5.888039 7.155125 5.436006 4.147825 28 C 7.391021 7.900931 9.524683 7.719009 5.993999 29 C 6.629769 7.161269 8.435047 6.711948 5.534518 30 C 7.586332 8.080978 9.544181 7.759411 6.332875 31 C 8.962130 9.404759 10.849189 9.068003 7.743376 32 H 1.091193 2.837506 2.645793 2.145913 2.103738 33 H 2.801098 1.090215 3.483357 4.166297 2.590045 34 H 2.790295 1.087575 2.843984 4.266835 3.153459 35 H 2.178955 4.223273 3.566864 1.089177 2.777058 36 H 2.179254 4.270475 2.723105 1.091382 3.455166 37 H 2.166000 4.722016 4.030827 1.091920 2.718580 38 H 3.241044 2.428863 2.771230 3.812417 3.779874 39 H 3.789235 3.894390 2.135642 3.683275 4.994534 40 H 5.161022 5.121519 3.429972 5.619522 6.482893 41 H 5.644649 5.733313 3.428648 5.409614 7.059182 42 H 5.138512 2.882512 3.984784 6.455848 5.652724 43 H 4.960315 5.495267 7.229232 5.814064 3.506539 44 H 6.556435 4.484432 5.149290 7.384048 7.028908 45 H 6.370759 6.935591 8.661248 6.929478 4.867453 46 H 4.628242 5.296025 6.325470 4.696396 3.753671 47 H 8.323231 8.798671 10.500960 8.685194 6.884655 48 H 7.095698 7.592232 8.692382 7.047681 6.164811 16 17 18 19 20 16 C 0.000000 17 C 2.368837 0.000000 18 C 6.686076 6.886980 0.000000 19 C 1.385114 2.784854 8.043162 0.000000 20 C 2.756004 1.393151 8.217659 2.425585 0.000000 21 C 3.860384 4.376786 6.862857 4.639026 5.083217 22 C 6.688200 7.345766 1.372840 8.035816 8.606323 23 C 2.362039 2.383088 8.695704 1.384603 1.383601 24 C 7.974118 7.887506 1.473976 9.325117 9.252967 25 C 5.023035 4.468398 7.298124 5.722344 5.227104 26 C 9.180933 9.244130 2.512901 10.544448 10.605031 27 C 8.199862 7.697915 2.493342 9.505542 9.069081 28 C 10.388280 10.255886 3.785070 11.746278 11.631211 29 C 9.529265 8.881289 3.773268 10.819953 10.243998 30 C 10.552423 10.100668 4.284220 11.879351 11.474815 31 C 11.902987 11.327512 5.712179 13.217311 12.693886 32 H 2.755881 3.867643 4.310659 3.983518 4.835257 33 H 4.160804 4.514030 3.669319 5.495688 5.774226 34 H 2.921085 4.137216 4.825938 4.197539 5.136797 35 H 4.569495 3.869263 4.149510 5.583699 5.010874 36 H 3.366062 3.038785 5.374411 4.145534 3.872077 37 H 4.544140 4.657659 4.299453 5.502932 5.597297 38 H 4.064014 2.941240 4.996568 5.125591 4.265912 39 H 3.351204 1.081220 6.701575 3.866039 2.141130 40 H 2.152866 3.866524 8.683571 1.081731 3.410261 41 H 3.838179 2.163912 8.987964 3.400615 1.082227 42 H 3.777721 4.846487 7.134119 4.482074 5.430052 43 H 7.600032 8.380450 2.217347 8.935536 9.626726 44 H 5.916751 5.039050 8.002521 6.519167 5.711454 45 H 9.289634 9.619202 2.742808 10.652964 10.952538 46 H 7.455828 6.752912 2.688890 8.718336 8.113515 47 H 11.310154 11.278951 4.655661 12.675692 12.652172 48 H 9.877734 8.975317 4.638676 11.117327 10.308029 21 22 23 24 25 21 C 0.000000 22 C 6.903847 0.000000 23 C 5.172240 8.877661 0.000000 24 C 7.862653 2.539797 9.868381 0.000000 25 C 2.101992 7.700628 5.783856 7.997414 0.000000 26 C 8.914639 3.024622 11.164421 1.405623 9.124992 27 C 8.029498 3.783178 9.859922 1.404688 7.808286 28 C 9.957413 4.408436 12.285665 2.429721 9.955804 29 C 9.171075 4.963594 11.108683 2.430058 8.759979 30 C 10.080325 5.222463 12.267951 2.810334 9.795467 31 C 11.308213 6.626043 13.548207 4.238303 10.874404 32 H 5.002079 4.211348 4.850229 5.696615 6.107737 33 H 3.196701 3.862487 6.152831 4.705143 3.874810 34 H 2.649847 4.640729 5.128805 6.095447 4.152677 35 H 6.468112 4.914314 5.735996 4.961478 6.612508 36 H 6.225752 5.796305 4.329107 6.436155 6.693135 37 H 7.058182 4.632796 5.941948 5.364218 7.667902 38 H 3.714581 5.723312 5.168415 5.701832 3.194229 39 H 4.743370 7.350225 3.363627 7.535914 4.390256 40 H 5.152837 8.525603 2.161083 10.027958 6.468538 41 H 5.860413 9.479551 2.144762 9.929459 5.691062 42 H 1.078923 6.970329 5.245771 8.248019 3.158549 43 H 7.632277 1.078183 9.841685 2.946542 8.497711 44 H 3.144944 8.517848 6.397591 8.561530 1.079309 45 H 9.067457 2.725737 11.389740 2.164956 9.504603 46 H 7.427077 4.058198 8.973175 2.149825 7.094756 47 H 10.809404 5.062398 13.266477 3.409674 10.869913 48 H 9.493983 5.903776 11.276618 3.410179 8.855973 26 27 28 29 30 26 C 0.000000 27 C 2.414847 0.000000 28 C 1.385540 2.789980 0.000000 29 C 2.789821 1.387206 2.427282 0.000000 30 C 2.415051 2.415123 1.404519 1.402818 0.000000 31 C 3.720464 3.721367 2.454601 2.453962 1.427970 32 H 6.809928 6.169415 8.083793 7.550701 8.415373 33 H 5.794672 5.015611 6.901504 6.260003 7.109215 34 H 7.125586 6.562067 8.349286 7.873080 8.687172 35 H 6.292774 4.774413 7.243025 5.965097 7.108923 36 H 7.719373 6.436338 8.790947 7.683868 8.782504 37 H 6.511044 5.584139 7.616653 6.837933 7.766176 38 H 7.034564 5.366783 7.900792 6.453905 7.653894 39 H 8.924791 7.167081 9.830661 8.260331 9.541123 40 H 11.186300 10.317298 12.435844 11.657801 12.659571 41 H 11.308257 9.616820 12.264217 10.717425 12.001802 42 H 9.230167 8.575663 10.351752 9.771450 10.605254 43 H 2.914736 4.322609 4.248786 5.320300 5.296609 44 H 9.687971 8.223636 10.408322 9.055340 10.123362 45 H 1.082589 3.403280 2.127677 3.872276 3.388200 46 H 3.394125 1.081444 3.871412 2.141879 3.395623 47 H 2.144430 3.872714 1.082738 3.408905 2.159604 48 H 3.872699 2.146299 3.409093 1.082880 2.157844 31 32 33 34 35 31 C 0.000000 32 H 9.816823 0.000000 33 H 8.427373 3.260288 0.000000 34 H 10.048981 2.640290 1.772000 0.000000 35 H 8.352924 3.059029 4.294282 4.783106 0.000000 36 H 10.066845 2.490075 4.736823 4.558620 1.773187 37 H 9.077622 2.464900 4.861832 4.902357 1.770991 38 H 8.825181 4.056420 2.616089 3.478429 3.519812 39 H 10.700186 4.332663 4.559204 4.598056 3.580604 40 H 14.023513 4.507135 6.171210 4.679209 6.448891 41 H 13.160614 5.810994 6.624614 6.132219 5.567907 42 H 11.878361 4.963709 3.581799 2.551484 6.895060 43 H 6.629053 5.140146 4.701573 5.417537 5.968311 44 H 11.106585 7.042392 4.769596 5.203954 7.218679 45 H 4.580317 6.832117 5.985416 7.134295 6.747528 46 H 4.593154 5.622411 4.537475 6.070872 3.931417 47 H 2.678479 8.952323 7.782798 9.180232 8.256234 48 H 2.677631 8.084867 6.751394 8.399986 6.183980 36 37 38 39 40 36 H 0.000000 37 H 1.768187 0.000000 38 H 4.028844 4.842134 0.000000 39 H 3.206576 4.741732 2.453482 0.000000 40 H 4.941231 6.141599 6.102446 4.947707 0.000000 41 H 4.540901 6.303061 4.807276 2.486065 4.298562 42 H 6.478523 7.228838 4.539425 5.391647 4.782614 43 H 6.825917 5.589734 6.717187 8.407832 9.356145 44 H 7.392416 8.423891 3.723768 4.798773 7.300037 45 H 8.014292 6.713211 7.547931 9.411805 11.205417 46 H 5.627845 4.992580 4.464753 6.162463 9.584442 47 H 9.766749 8.521502 8.926422 10.881977 13.325856 48 H 7.940714 7.257451 6.544695 8.248018 12.013608 41 42 43 44 45 41 H 0.000000 42 H 6.296981 0.000000 43 H 10.519778 7.626364 0.000000 44 H 5.995090 4.172403 9.315878 0.000000 45 H 11.726490 9.261005 2.252973 10.149102 0.000000 46 H 8.612540 8.039215 4.802967 7.484211 4.298644 47 H 13.307848 11.155435 4.691924 11.329723 2.447206 48 H 10.679492 10.183419 6.340103 9.034462 4.955135 46 47 48 46 H 0.000000 47 H 4.954147 0.000000 48 H 2.469748 4.304732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702573 0.0616045 0.0586297 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.0039372450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.000018 -0.000015 -0.000161 Rot= 1.000000 -0.000043 -0.000003 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2550 2110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3570 233. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541576 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027656 -0.000024257 0.000103710 2 9 0.000022680 -0.000004980 0.000033750 3 9 0.000127704 0.000020108 0.000022903 4 8 -0.000060195 -0.000031502 0.000026954 5 7 0.000081217 -0.000068650 -0.000075984 6 7 -0.000043773 -0.000003218 -0.000013241 7 7 -0.000027616 -0.000021231 0.000041119 8 7 -0.000037697 0.000008709 0.000049806 9 7 0.000082038 0.000021777 0.000027127 10 6 0.000032042 0.000078443 -0.000116878 11 6 0.000004929 -0.000040842 0.000047922 12 6 -0.000017089 -0.000003707 0.000041878 13 6 0.000011940 -0.000017946 0.000134941 14 6 -0.000004181 0.000018764 -0.000000952 15 6 0.000024530 0.000027666 -0.000116967 16 6 -0.000007126 0.000023100 -0.000092089 17 6 -0.000042332 -0.000004818 -0.000043538 18 6 0.000019650 -0.000004033 0.000027087 19 6 0.000069569 0.000004721 0.000021545 20 6 0.000101679 0.000033155 -0.000000122 21 6 -0.000055507 0.000081487 -0.000012300 22 6 -0.000009805 -0.000007742 -0.000041604 23 6 -0.000225392 -0.000037858 -0.000025183 24 6 -0.000017622 0.000005323 0.000014626 25 6 0.000014961 -0.000012085 0.000011146 26 6 -0.000014370 -0.000011582 0.000032199 27 6 0.000021409 -0.000010256 -0.000015964 28 6 0.000041971 0.000004368 0.000007079 29 6 -0.000016153 0.000015445 -0.000041833 30 6 0.000035829 -0.000001341 0.000066239 31 6 -0.000130688 -0.000026411 -0.000079541 32 1 -0.000015799 0.000025830 -0.000017873 33 1 -0.000002052 -0.000011548 -0.000003056 34 1 -0.000003502 -0.000004818 0.000006565 35 1 0.000005363 0.000002530 -0.000012747 36 1 0.000008072 -0.000000599 0.000004909 37 1 0.000001517 0.000005338 0.000005319 38 1 0.000016720 -0.000019749 0.000012627 39 1 -0.000006890 -0.000001565 -0.000005850 40 1 -0.000004144 -0.000001232 0.000001156 41 1 -0.000008358 0.000001348 -0.000005263 42 1 0.000012700 -0.000004630 -0.000008861 43 1 -0.000015351 -0.000008620 0.000000976 44 1 0.000001772 -0.000006044 0.000008687 45 1 0.000010062 0.000012524 -0.000022403 46 1 -0.000001513 0.000001828 0.000000409 47 1 -0.000008346 -0.000001160 -0.000005400 48 1 -0.000000506 -0.000000039 0.000006975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225392 RMS 0.000043157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131074 RMS 0.000020822 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.92D-07 DEPred=-5.58D-07 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.01D-02 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00254 0.00294 0.00627 0.00749 Eigenvalues --- 0.00875 0.01040 0.01195 0.01467 0.01492 Eigenvalues --- 0.01615 0.01646 0.01746 0.01765 0.01943 Eigenvalues --- 0.02042 0.02053 0.02113 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02292 0.02359 0.02461 0.02472 0.02541 Eigenvalues --- 0.02908 0.03621 0.04230 0.04771 0.04879 Eigenvalues --- 0.05341 0.05481 0.05560 0.05641 0.05841 Eigenvalues --- 0.06726 0.07143 0.07759 0.09425 0.12835 Eigenvalues --- 0.14799 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16026 0.16041 0.16098 0.17064 Eigenvalues --- 0.17421 0.18658 0.19296 0.21817 0.22159 Eigenvalues --- 0.22544 0.23045 0.23393 0.23654 0.23996 Eigenvalues --- 0.24046 0.24416 0.24675 0.24943 0.24992 Eigenvalues --- 0.25002 0.25031 0.25102 0.25414 0.25647 Eigenvalues --- 0.26145 0.26976 0.27696 0.28559 0.29447 Eigenvalues --- 0.30872 0.31458 0.32166 0.32425 0.34569 Eigenvalues --- 0.34681 0.34725 0.34841 0.35016 0.35192 Eigenvalues --- 0.35309 0.35620 0.35633 0.35666 0.35723 Eigenvalues --- 0.35787 0.35792 0.35865 0.36092 0.36215 Eigenvalues --- 0.36297 0.38158 0.40951 0.41412 0.41931 Eigenvalues --- 0.42599 0.42750 0.43905 0.45073 0.45299 Eigenvalues --- 0.46245 0.46490 0.46972 0.47212 0.47489 Eigenvalues --- 0.47594 0.48116 0.48382 0.48658 0.50456 Eigenvalues --- 0.51812 0.52595 0.53533 0.54015 0.58800 Eigenvalues --- 0.61172 0.65293 1.30749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.27649305D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81516 0.35334 -0.03152 -0.12233 -0.03700 RFO-DIIS coefs: 0.00549 0.01914 -0.00055 -0.00173 Iteration 1 RMS(Cart)= 0.00118793 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32967 0.00009 -0.00011 0.00036 0.00024 3.32991 R2 3.25326 -0.00002 -0.00002 0.00006 0.00004 3.25330 R3 2.57878 0.00004 -0.00005 0.00012 0.00007 2.57886 R4 2.56500 -0.00013 0.00012 -0.00038 -0.00027 2.56474 R5 2.68222 -0.00007 0.00012 -0.00025 -0.00013 2.68208 R6 1.84177 -0.00002 0.00002 -0.00005 -0.00003 1.84175 R7 2.57256 -0.00006 0.00009 -0.00017 -0.00008 2.57248 R8 2.75889 -0.00001 0.00004 -0.00011 -0.00007 2.75883 R9 2.54184 0.00008 -0.00010 0.00025 0.00016 2.54199 R10 2.45224 -0.00003 0.00006 -0.00014 -0.00008 2.45216 R11 2.61368 0.00003 0.00004 -0.00002 0.00002 2.61370 R12 2.50172 0.00001 -0.00003 0.00005 0.00003 2.50174 R13 2.50661 -0.00003 0.00010 -0.00020 -0.00010 2.50650 R14 2.56635 0.00002 0.00002 -0.00003 -0.00000 2.56635 R15 2.18645 0.00007 0.00001 0.00001 0.00001 2.18647 R16 2.97141 0.00000 0.00011 0.00003 0.00014 2.97155 R17 2.93635 -0.00000 0.00005 -0.00002 0.00002 2.93637 R18 2.91760 -0.00005 0.00009 -0.00010 -0.00001 2.91760 R19 2.90858 -0.00002 0.00004 -0.00005 -0.00001 2.90857 R20 2.85816 -0.00001 0.00006 -0.00006 -0.00001 2.85815 R21 2.06206 -0.00001 -0.00004 0.00001 -0.00003 2.06203 R22 2.06021 -0.00000 -0.00001 0.00000 -0.00000 2.06020 R23 2.05522 0.00001 -0.00003 0.00003 -0.00000 2.05522 R24 2.63775 -0.00007 0.00008 -0.00015 -0.00007 2.63768 R25 2.64383 0.00004 -0.00000 0.00007 0.00006 2.64389 R26 2.05825 0.00001 -0.00001 0.00002 0.00001 2.05825 R27 2.06241 -0.00001 -0.00000 -0.00002 -0.00003 2.06239 R28 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R29 2.61749 -0.00002 -0.00001 -0.00005 -0.00006 2.61743 R30 2.63267 -0.00005 0.00002 -0.00009 -0.00007 2.63260 R31 2.04321 -0.00000 -0.00001 0.00000 -0.00000 2.04321 R32 2.59429 -0.00001 -0.00001 -0.00002 -0.00003 2.59426 R33 2.78541 0.00000 0.00002 0.00002 0.00004 2.78545 R34 2.61652 0.00003 -0.00001 0.00010 0.00009 2.61661 R35 2.04417 0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61463 0.00005 -0.00004 0.00011 0.00007 2.61470 R37 2.04511 0.00001 0.00000 0.00002 0.00002 2.04514 R38 2.03887 -0.00001 0.00001 -0.00003 -0.00002 2.03885 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03746 R40 2.65624 0.00002 0.00002 -0.00000 0.00002 2.65626 R41 2.65447 0.00002 0.00006 0.00000 0.00007 2.65454 R42 2.03960 -0.00001 0.00002 -0.00003 -0.00002 2.03958 R43 2.61829 0.00002 -0.00003 0.00004 0.00000 2.61829 R44 2.04580 -0.00002 0.00001 -0.00003 -0.00003 2.04577 R45 2.62144 -0.00001 -0.00002 -0.00002 -0.00004 2.62140 R46 2.04363 0.00000 -0.00003 0.00001 -0.00002 2.04362 R47 2.65416 0.00001 0.00004 -0.00002 0.00003 2.65418 R48 2.04608 -0.00001 0.00001 -0.00001 -0.00000 2.04608 R49 2.65094 0.00001 0.00001 0.00000 0.00002 2.65096 R50 2.04635 -0.00001 0.00001 -0.00001 0.00000 2.04635 R51 2.69847 -0.00003 -0.00003 0.00000 -0.00003 2.69844 A1 1.55935 -0.00002 0.00007 -0.00015 -0.00008 1.55927 A2 1.88857 -0.00000 0.00000 0.00000 0.00001 1.88858 A3 2.10554 0.00003 0.00006 -0.00001 0.00005 2.10559 A4 1.90587 -0.00003 0.00003 -0.00009 -0.00006 1.90581 A5 2.27177 0.00000 -0.00009 0.00010 0.00001 2.27178 A6 1.96518 -0.00001 0.00001 0.00002 0.00003 1.96520 A7 1.79803 0.00001 0.00013 -0.00014 -0.00001 1.79802 A8 1.79888 -0.00004 0.00022 -0.00029 -0.00007 1.79881 A9 1.87106 -0.00001 0.00001 0.00002 0.00004 1.87109 A10 1.90170 0.00004 -0.00012 0.00029 0.00017 1.90187 A11 1.92515 -0.00001 -0.00006 0.00014 0.00008 1.92523 A12 1.92229 -0.00002 0.00008 -0.00018 -0.00010 1.92218 A13 1.90860 0.00001 0.00007 -0.00020 -0.00013 1.90848 A14 1.93403 -0.00002 0.00002 -0.00007 -0.00006 1.93397 A15 1.94990 0.00001 0.00008 -0.00008 -0.00001 1.94990 A16 1.98262 0.00001 0.00009 -0.00008 0.00001 1.98264 A17 1.85348 -0.00002 0.00001 -0.00015 -0.00014 1.85334 A18 1.92282 -0.00002 0.00006 -0.00016 -0.00010 1.92272 A19 1.88722 0.00001 -0.00014 0.00025 0.00012 1.88734 A20 1.86192 0.00001 -0.00013 0.00026 0.00013 1.86205 A21 1.96115 -0.00001 0.00003 -0.00006 -0.00003 1.96111 A22 1.88610 0.00002 -0.00003 0.00015 0.00012 1.88622 A23 1.87172 -0.00000 -0.00006 0.00002 -0.00004 1.87168 A24 1.89725 -0.00001 0.00009 -0.00019 -0.00011 1.89715 A25 1.94511 0.00000 -0.00001 0.00003 0.00002 1.94513 A26 1.90087 -0.00000 -0.00003 0.00008 0.00005 1.90092 A27 2.15102 0.00001 0.00001 0.00006 0.00006 2.15108 A28 2.10939 -0.00001 0.00000 -0.00004 -0.00004 2.10935 A29 2.02274 0.00000 -0.00001 -0.00002 -0.00002 2.02271 A30 1.93444 0.00001 0.00007 -0.00008 -0.00001 1.93443 A31 1.93255 0.00000 -0.00000 0.00002 0.00002 1.93257 A32 1.91374 -0.00002 -0.00001 -0.00007 -0.00008 1.91366 A33 1.89919 -0.00000 -0.00002 0.00007 0.00005 1.89923 A34 1.89505 0.00000 -0.00001 0.00004 0.00003 1.89508 A35 1.88785 0.00000 -0.00003 0.00002 -0.00000 1.88785 A36 1.97710 0.00000 -0.00004 0.00004 -0.00001 1.97709 A37 2.10092 -0.00001 0.00001 0.00006 0.00007 2.10098 A38 2.20448 0.00000 0.00002 -0.00009 -0.00007 2.20441 A39 2.08515 -0.00002 0.00005 -0.00008 -0.00003 2.08512 A40 2.03273 0.00001 -0.00004 0.00004 0.00000 2.03273 A41 2.16531 0.00001 -0.00001 0.00004 0.00003 2.16534 A42 2.13606 0.00000 0.00002 -0.00001 0.00001 2.13607 A43 2.06483 0.00001 0.00004 -0.00008 -0.00004 2.06479 A44 2.08226 -0.00001 -0.00006 0.00009 0.00003 2.08229 A45 1.99654 0.00000 0.00000 -0.00001 -0.00001 1.99654 A46 2.08310 -0.00001 0.00012 -0.00013 -0.00001 2.08309 A47 2.20354 0.00001 -0.00012 0.00014 0.00001 2.20356 A48 2.04268 0.00001 -0.00002 0.00009 0.00006 2.04274 A49 2.11293 -0.00000 0.00001 0.00001 0.00002 2.11294 A50 2.12758 -0.00001 0.00002 -0.00010 -0.00008 2.12750 A51 2.06361 0.00001 -0.00004 0.00010 0.00006 2.06367 A52 2.11858 0.00000 -0.00001 0.00005 0.00004 2.11862 A53 2.10099 -0.00001 0.00005 -0.00015 -0.00010 2.10089 A54 1.92573 0.00004 -0.00015 0.00022 0.00007 1.92580 A55 2.14726 -0.00003 0.00005 -0.00012 -0.00006 2.14720 A56 2.21019 -0.00001 0.00010 -0.00011 -0.00001 2.21018 A57 1.92657 0.00002 -0.00004 0.00010 0.00006 1.92662 A58 2.10233 -0.00003 0.00004 -0.00009 -0.00005 2.10228 A59 2.25428 0.00000 0.00000 -0.00001 -0.00001 2.25428 A60 2.06529 0.00003 -0.00004 0.00012 0.00008 2.06537 A61 2.08193 0.00001 -0.00003 0.00008 0.00005 2.08198 A62 2.13597 -0.00004 0.00007 -0.00020 -0.00013 2.13584 A63 2.12092 0.00002 -0.00012 0.00014 0.00001 2.12093 A64 2.09454 -0.00002 0.00011 -0.00015 -0.00004 2.09450 A65 2.06773 -0.00000 0.00001 0.00001 0.00003 2.06775 A66 1.99625 0.00003 -0.00023 0.00030 0.00007 1.99632 A67 2.12710 -0.00002 0.00010 -0.00016 -0.00006 2.12703 A68 2.15983 -0.00001 0.00014 -0.00014 -0.00000 2.15983 A69 2.11243 -0.00000 -0.00001 -0.00000 -0.00001 2.11241 A70 2.10107 0.00001 0.00001 0.00003 0.00004 2.10111 A71 2.06967 -0.00001 0.00000 -0.00003 -0.00003 2.06965 A72 2.11200 0.00001 0.00001 -0.00002 -0.00001 2.11198 A73 2.07925 -0.00001 0.00006 -0.00011 -0.00005 2.07920 A74 2.09193 -0.00000 -0.00007 0.00013 0.00006 2.09199 A75 2.09263 -0.00001 -0.00002 -0.00002 -0.00003 2.09260 A76 2.09685 0.00000 -0.00004 0.00006 0.00002 2.09687 A77 2.09370 0.00001 0.00006 -0.00005 0.00001 2.09371 A78 2.09279 -0.00001 -0.00005 0.00002 -0.00003 2.09276 A79 2.09726 0.00001 -0.00001 0.00003 0.00002 2.09729 A80 2.09313 0.00001 0.00006 -0.00006 0.00000 2.09314 A81 2.08879 0.00002 0.00006 0.00000 0.00006 2.08885 A82 2.09661 0.00001 -0.00001 -0.00002 -0.00003 2.09658 A83 2.09779 -0.00003 -0.00005 0.00002 -0.00003 2.09776 A84 3.14268 -0.00013 -0.00060 -0.00104 -0.00164 3.14104 A85 3.14148 -0.00003 -0.00032 0.00047 0.00015 3.14163 D1 0.00891 0.00000 -0.00003 0.00034 0.00031 0.00922 D2 3.11304 0.00000 -0.00019 0.00025 0.00006 3.11309 D3 -0.00577 -0.00000 0.00006 -0.00033 -0.00027 -0.00604 D4 3.13231 -0.00000 0.00010 -0.00013 -0.00003 3.13228 D5 -2.77804 0.00001 -0.00076 0.00064 -0.00012 -2.77816 D6 -0.69807 0.00001 -0.00073 0.00060 -0.00013 -0.69819 D7 1.42858 0.00001 -0.00082 0.00079 -0.00003 1.42855 D8 -3.14158 0.00001 0.00030 0.00012 0.00042 -3.14116 D9 -0.00352 0.00000 0.00017 -0.00004 0.00013 -0.00339 D10 -1.00617 0.00000 0.00026 -0.00017 0.00008 -1.00608 D11 1.08704 -0.00000 0.00036 -0.00035 0.00001 1.08705 D12 3.13379 0.00000 0.00028 -0.00018 0.00011 3.13390 D13 2.13979 0.00000 0.00041 0.00003 0.00044 2.14023 D14 -2.05019 -0.00000 0.00052 -0.00015 0.00037 -2.04982 D15 -0.00344 0.00001 0.00044 0.00002 0.00046 -0.00297 D16 -0.00011 -0.00000 -0.00024 0.00024 0.00000 -0.00011 D17 -3.13684 0.00000 -0.00004 0.00005 0.00002 -3.13682 D18 3.13750 -0.00001 -0.00038 0.00006 -0.00032 3.13718 D19 0.00078 -0.00000 -0.00018 -0.00013 -0.00031 0.00046 D20 -0.00942 -0.00000 -0.00002 -0.00025 -0.00026 -0.00969 D21 -3.11091 -0.00000 0.00016 -0.00015 0.00001 -3.11090 D22 0.00493 0.00000 0.00007 -0.00002 0.00005 0.00498 D23 -3.13425 0.00000 -0.00005 0.00015 0.00010 -3.13415 D24 0.00613 -0.00000 -0.00006 -0.00017 -0.00023 0.00590 D25 -3.13863 -0.00000 -0.00001 0.00005 0.00004 -3.13859 D26 0.00360 0.00000 0.00019 -0.00032 -0.00013 0.00347 D27 3.14011 -0.00000 -0.00002 -0.00013 -0.00015 3.13996 D28 -0.00623 0.00000 -0.00008 0.00031 0.00023 -0.00600 D29 3.13859 -0.00000 -0.00013 0.00009 -0.00004 3.13855 D30 -0.92207 0.00002 -0.00050 0.00015 -0.00035 -0.92243 D31 1.26626 0.00000 -0.00028 -0.00020 -0.00048 1.26578 D32 -2.97595 0.00001 -0.00038 -0.00002 -0.00041 -2.97636 D33 -2.98875 -0.00001 -0.00041 -0.00011 -0.00052 -2.98927 D34 -0.80041 -0.00003 -0.00019 -0.00046 -0.00065 -0.80107 D35 1.24056 -0.00002 -0.00029 -0.00028 -0.00058 1.23998 D36 1.16513 0.00001 -0.00053 0.00023 -0.00031 1.16483 D37 -2.92972 -0.00000 -0.00031 -0.00012 -0.00044 -2.93015 D38 -0.88875 0.00001 -0.00041 0.00005 -0.00036 -0.88911 D39 1.14124 0.00001 0.00025 0.00005 0.00030 1.14154 D40 -0.94548 0.00000 0.00021 0.00004 0.00024 -0.94524 D41 -3.04062 0.00000 0.00019 0.00005 0.00024 -3.04038 D42 -3.09419 0.00001 0.00024 0.00015 0.00039 -3.09381 D43 1.10227 0.00001 0.00020 0.00013 0.00033 1.10261 D44 -0.99287 0.00001 0.00018 0.00015 0.00033 -0.99254 D45 -0.98002 0.00000 0.00039 -0.00027 0.00012 -0.97990 D46 -3.06674 -0.00001 0.00035 -0.00029 0.00007 -3.06667 D47 1.12131 -0.00000 0.00034 -0.00027 0.00006 1.12137 D48 -3.10407 -0.00001 0.00044 -0.00029 0.00014 -3.10393 D49 0.04744 -0.00001 0.00020 0.00003 0.00023 0.04767 D50 1.12557 -0.00001 0.00042 -0.00029 0.00013 1.12570 D51 -2.00610 -0.00000 0.00018 0.00003 0.00021 -2.00589 D52 -0.99666 0.00002 0.00026 0.00012 0.00038 -0.99629 D53 2.15485 0.00002 0.00002 0.00044 0.00046 2.15531 D54 1.12946 0.00001 0.00034 -0.00034 -0.00000 1.12946 D55 -0.97999 0.00000 0.00032 -0.00038 -0.00006 -0.98006 D56 -3.06181 0.00001 0.00036 -0.00038 -0.00002 -3.06183 D57 -1.09156 0.00000 0.00011 -0.00005 0.00006 -1.09150 D58 3.08218 -0.00000 0.00009 -0.00009 0.00000 3.08218 D59 1.00035 0.00000 0.00014 -0.00009 0.00005 1.00040 D60 -3.12022 -0.00001 0.00031 -0.00041 -0.00010 -3.12032 D61 1.05352 -0.00001 0.00029 -0.00046 -0.00016 1.05335 D62 -1.02830 -0.00001 0.00033 -0.00045 -0.00012 -1.02843 D63 1.92028 -0.00000 -0.00012 0.00021 0.00010 1.92037 D64 -1.26402 -0.00000 -0.00031 0.00011 -0.00019 -1.26422 D65 -2.16020 -0.00000 0.00010 -0.00009 0.00002 -2.16018 D66 0.93869 -0.00000 -0.00008 -0.00019 -0.00027 0.93842 D67 -0.11576 0.00001 -0.00010 0.00028 0.00018 -0.11558 D68 2.98313 0.00000 -0.00029 0.00017 -0.00011 2.98301 D69 0.00688 0.00000 -0.00005 0.00009 0.00003 0.00691 D70 -3.13529 0.00000 -0.00013 0.00022 0.00010 -3.13520 D71 3.13900 -0.00000 0.00017 -0.00022 -0.00005 3.13895 D72 -0.00317 0.00000 0.00010 -0.00009 0.00002 -0.00315 D73 3.13524 0.00000 0.00008 -0.00013 -0.00005 3.13519 D74 0.00280 0.00000 0.00008 -0.00015 -0.00007 0.00273 D75 0.00287 0.00000 -0.00014 0.00017 0.00003 0.00290 D76 -3.12957 0.00000 -0.00014 0.00015 0.00001 -3.12956 D77 -3.14061 -0.00000 -0.00008 0.00009 0.00001 -3.14060 D78 0.00145 0.00000 -0.00006 0.00010 0.00004 0.00149 D79 0.00154 -0.00000 -0.00001 -0.00004 -0.00005 0.00149 D80 -3.13958 -0.00000 0.00001 -0.00003 -0.00003 -3.13961 D81 -0.00104 -0.00000 0.00009 -0.00013 -0.00004 -0.00108 D82 -3.14025 0.00000 0.00003 -0.00002 0.00001 -3.14023 D83 3.13131 -0.00000 0.00009 -0.00011 -0.00002 3.13129 D84 -0.00789 0.00000 0.00004 -0.00000 0.00003 -0.00786 D85 0.00193 -0.00000 -0.00009 0.00027 0.00019 0.00212 D86 -3.13576 -0.00000 -0.00013 0.00005 -0.00008 -3.13584 D87 3.14091 -0.00000 0.00005 0.00009 0.00013 3.14105 D88 0.00322 -0.00000 0.00001 -0.00014 -0.00013 0.00309 D89 -3.03580 -0.00001 -0.00028 -0.00090 -0.00117 -3.03697 D90 0.10705 -0.00002 -0.00021 -0.00105 -0.00126 0.10579 D91 0.10852 -0.00001 -0.00042 -0.00070 -0.00112 0.10741 D92 -3.03181 -0.00002 -0.00035 -0.00085 -0.00120 -3.03302 D93 -3.14134 -0.00000 0.00006 -0.00013 -0.00007 -3.14141 D94 0.00053 0.00000 -0.00006 0.00009 0.00004 0.00057 D95 -0.00022 -0.00000 0.00005 -0.00014 -0.00009 -0.00031 D96 -3.14153 0.00000 -0.00007 0.00008 0.00001 -3.14152 D97 3.14112 0.00000 -0.00010 0.00021 0.00011 3.14123 D98 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D99 -0.00284 0.00000 -0.00005 0.00011 0.00006 -0.00278 D100 3.13847 -0.00000 0.00007 -0.00012 -0.00005 3.13842 D101 -3.13610 -0.00000 0.00002 -0.00012 -0.00010 -3.13621 D102 0.01225 -0.00000 -0.00002 -0.00014 -0.00016 0.01209 D103 0.00425 0.00000 -0.00004 0.00002 -0.00002 0.00424 D104 -3.13058 -0.00000 -0.00008 0.00000 -0.00008 -3.13066 D105 3.13711 0.00000 -0.00001 0.00009 0.00008 3.13719 D106 -0.00310 0.00000 -0.00002 0.00008 0.00007 -0.00303 D107 -0.00327 -0.00000 0.00005 -0.00005 -0.00000 -0.00327 D108 3.13971 -0.00000 0.00004 -0.00006 -0.00002 3.13969 D109 -0.00238 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14044 0.00000 -0.00001 0.00001 -0.00001 -3.14045 D111 3.13258 0.00000 0.00005 0.00004 0.00009 3.13266 D112 -0.00549 0.00000 0.00002 0.00003 0.00005 -0.00544 D113 0.00042 0.00000 -0.00002 0.00003 0.00001 0.00043 D114 -3.13994 -0.00000 -0.00000 0.00001 0.00000 -3.13994 D115 3.14062 0.00000 -0.00002 0.00005 0.00003 3.14065 D116 0.00026 -0.00000 0.00000 0.00002 0.00002 0.00028 D117 -0.00056 0.00000 0.00001 -0.00003 -0.00002 -0.00058 D118 3.14147 0.00000 -0.00001 -0.00000 -0.00002 3.14145 D119 3.13751 0.00000 0.00004 -0.00002 0.00002 3.13753 D120 -0.00364 0.00000 0.00001 0.00001 0.00002 -0.00363 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14050 -0.00000 0.00002 -0.00002 -0.00000 -3.14050 D123 -3.14129 0.00000 -0.00003 0.00004 0.00001 -3.14128 D124 -0.00014 -0.00000 0.00000 0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006451 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-3.024632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751028 -1.696439 2.557286 2 9 0 -3.579673 -1.143493 1.752277 3 9 0 -7.060503 -1.208953 -1.393421 4 8 0 -0.920676 0.297489 -1.306687 5 7 0 -2.142979 2.083202 0.703672 6 7 0 1.562193 -1.011507 0.218677 7 7 0 -1.829851 2.806514 -0.406240 8 7 0 -3.454637 3.839554 0.766000 9 7 0 8.716548 0.914321 -1.614139 10 6 0 -1.589304 -0.201933 -0.158682 11 6 0 -0.887809 -1.552357 0.237472 12 6 0 -1.452324 0.830338 0.994632 13 6 0 -3.075203 -0.472228 -0.479229 14 6 0 -0.811572 -2.525208 -0.952795 15 6 0 0.483714 -1.366023 0.847196 16 6 0 -3.992266 -0.927225 0.469575 17 6 0 -3.577371 -0.278934 -1.770706 18 6 0 2.669003 -0.965017 1.046811 19 6 0 -5.326557 -1.182057 0.199046 20 6 0 -4.910119 -0.519989 -2.096961 21 6 0 -3.112976 2.717927 1.386091 22 6 0 2.414820 -1.304417 2.352509 23 6 0 -5.757723 -0.967739 -1.099192 24 6 0 3.973979 -0.569354 0.487205 25 6 0 -2.645835 3.845830 -0.324921 26 6 0 5.150239 -0.625753 1.254688 27 6 0 4.062046 -0.121938 -0.841443 28 6 0 6.370687 -0.245346 0.720343 29 6 0 5.278516 0.260440 -1.387579 30 6 0 6.443947 0.202323 -0.608918 31 6 0 7.699178 0.595726 -1.164505 32 1 0 -1.513986 -2.006017 1.007384 33 1 0 -0.395127 1.052961 1.140702 34 1 0 -1.863101 0.444315 1.924720 35 1 0 -0.176849 -2.123423 -1.741471 36 1 0 -1.805571 -2.713159 -1.362339 37 1 0 -0.393981 -3.478263 -0.621764 38 1 0 -1.098794 1.253522 -1.371010 39 1 0 -2.897700 0.062143 -2.539306 40 1 0 -5.996007 -1.532360 0.973176 41 1 0 -5.281129 -0.366158 -3.101915 42 1 0 -3.527243 2.340011 2.307836 43 1 0 3.092550 -1.343564 3.190136 44 1 0 -2.651953 4.625321 -1.071411 45 1 0 5.119610 -0.975356 2.278801 46 1 0 3.163921 -0.076018 -1.442081 47 1 0 7.267974 -0.295587 1.324223 48 1 0 5.330468 0.604693 -2.412969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439455 0.000000 3 F 8.767311 4.692108 0.000000 4 O 4.658394 4.301622 6.322528 0.000000 5 N 5.108508 3.684457 6.278386 2.953699 0.000000 6 N 2.568310 5.367321 8.774322 3.194502 4.851880 7 N 5.976622 4.829455 6.667700 2.816490 1.361298 8 N 7.179383 5.081253 6.569078 4.823195 2.192966 9 N 9.363032 12.913729 15.920815 9.661837 11.165475 10 C 3.884223 2.915453 5.698481 1.419297 2.504407 11 C 2.843956 3.115756 6.393738 2.409863 3.874285 12 C 3.698817 2.999275 6.427533 2.421290 1.459908 13 C 5.035788 2.384262 4.154652 2.432928 2.966230 14 C 3.930553 4.109615 6.401235 2.846885 5.074837 15 C 1.762113 4.168909 7.871483 3.062482 4.337888 16 C 5.239186 1.364672 3.600584 3.753624 3.540811 17 C 6.282983 3.627517 3.624843 2.757826 3.709409 18 C 2.548556 6.290905 10.033819 4.474222 5.706535 19 C 6.539337 2.337867 2.354409 4.885496 4.588217 20 C 7.422576 4.120131 2.365121 4.148307 4.719874 21 C 5.982378 3.906720 6.223266 4.232701 1.345164 22 C 1.721575 6.026618 10.189350 5.203975 5.913388 23 C 7.500978 3.592446 1.357200 5.004086 5.062108 24 C 3.992865 7.680345 11.211853 5.284612 6.670839 25 C 7.110735 5.484537 6.795721 4.065805 2.101839 26 C 4.711283 8.759396 12.508191 6.653498 7.799557 27 C 4.999325 8.134299 11.189163 5.021941 6.764048 28 C 6.087741 10.043964 13.630605 7.587324 8.826376 29 C 6.315812 9.502486 12.426204 6.199831 7.923028 30 C 6.785239 10.385539 13.600637 7.398217 8.887963 31 C 8.208687 11.779006 14.871364 8.626184 10.127720 32 H 2.761942 2.359211 6.096149 3.318596 4.148444 33 H 3.298421 3.916601 7.480994 2.614700 2.075423 34 H 3.437533 2.344673 6.384070 3.369231 2.062824 35 H 4.418437 4.974510 6.952847 2.569655 5.247865 36 H 4.788881 3.913070 5.466069 3.138492 5.233290 37 H 3.819987 4.608237 7.084330 3.873348 5.978768 38 H 5.249345 4.653533 6.450292 0.974610 2.466373 39 H 6.510075 4.509582 4.500852 2.341657 3.895021 40 H 6.932446 2.568441 2.615057 5.857056 5.290629 41 H 8.377537 5.202151 2.606804 4.762018 5.507253 42 H 5.887168 3.527916 6.227229 4.902129 2.134358 43 H 2.451070 6.828325 11.140538 6.246636 6.733201 44 H 8.044400 6.489460 7.319683 4.667206 3.142028 45 H 4.436442 8.716823 12.723794 7.138691 8.036230 46 H 4.943961 7.537870 10.287116 4.103873 6.117979 47 H 6.778895 10.889151 14.612497 8.621335 9.726754 48 H 7.139322 9.989797 12.564433 6.355709 8.231151 6 7 8 9 10 6 N 0.000000 7 N 5.145266 0.000000 8 N 7.000066 2.254162 0.000000 9 N 7.632354 10.782669 12.742048 0.000000 10 C 3.275628 3.028185 4.546220 10.467806 0.000000 11 C 2.509060 4.505726 5.995052 10.087450 1.572475 12 C 3.616878 2.451580 3.621728 10.498509 1.553859 13 C 4.720522 3.508045 4.504001 11.927109 1.543925 14 C 3.049327 5.455536 7.102833 10.151493 2.575478 15 C 1.297627 4.932925 6.528034 8.890315 2.581530 16 C 5.560761 4.402715 4.806152 13.009501 2.587466 17 C 5.559624 3.799419 4.838583 12.352685 2.560657 18 C 1.383111 6.047767 7.788563 6.869161 4.490956 19 C 6.890889 5.338729 5.389072 14.314022 3.880164 20 C 6.891631 4.838616 5.414848 13.710449 3.858224 21 C 6.093335 2.206062 1.326383 12.336613 3.637785 22 C 2.316465 6.521325 7.964168 7.769740 4.853304 23 C 7.437732 5.491207 5.647407 14.605199 4.341282 24 C 2.466642 6.773417 8.642947 5.395266 5.612690 25 C 6.449552 1.323866 1.358053 11.805066 4.186679 26 C 3.754491 7.953666 9.706785 4.829136 6.899180 27 C 2.857350 6.593913 8.647416 4.830661 5.693006 28 C 4.894924 8.822237 10.640746 3.506808 8.008497 29 C 4.243697 7.614092 9.680698 3.506986 6.992205 30 C 5.098021 8.676326 10.634933 2.584981 8.056008 31 C 6.492994 9.811470 11.775264 1.157028 9.376772 32 H 3.327760 5.025790 6.164015 10.957398 2.149442 33 H 2.990527 2.743431 4.155250 9.520031 2.165460 34 H 4.094220 3.318805 3.924700 11.165724 2.198446 35 H 2.846542 5.368383 7.251785 9.398756 2.862232 36 H 4.091096 5.601920 7.084298 11.132700 2.793173 37 H 3.258503 6.450318 8.052573 10.162743 3.518178 38 H 3.839050 1.969013 4.099313 9.824210 1.956704 39 H 5.352554 3.636185 5.050154 11.682162 2.729287 40 H 7.613602 6.171343 5.946339 15.137362 4.740271 41 H 7.633731 5.407756 5.998737 14.134640 4.724316 42 H 6.442019 3.234962 2.152014 12.935412 4.037424 43 H 3.358843 7.374761 8.695217 7.733593 5.868361 44 H 7.155220 2.103892 2.153557 11.971169 5.026398 45 H 4.111038 8.355058 9.949353 5.627062 7.179765 46 H 2.489736 5.858303 8.000789 5.642875 4.925050 47 H 5.855827 9.766675 11.505884 3.492308 8.981044 48 H 4.872121 7.755331 9.886771 3.492783 7.322275 11 12 13 14 15 11 C 0.000000 12 C 2.563045 0.000000 13 C 2.542642 2.550035 0.000000 14 C 1.539151 3.932266 3.092412 0.000000 15 C 1.512468 2.931549 3.901815 2.502287 0.000000 16 C 3.175266 3.133053 1.395799 3.833210 4.513262 17 C 3.590004 3.659700 1.399089 3.655731 4.952533 18 C 3.694714 4.495703 5.963852 4.306625 2.230726 19 C 4.454333 4.437609 2.456117 4.849317 5.849204 20 C 4.763857 4.830908 2.446683 4.704052 6.203004 21 C 4.950355 2.544406 3.695664 6.185249 5.468568 22 C 3.929658 4.621234 6.233107 4.777548 2.449272 23 C 5.083749 5.114063 2.797463 5.187634 6.550007 24 C 4.966453 5.626845 7.115785 5.366607 3.598087 25 C 5.705030 3.501269 4.342096 6.659495 6.191232 26 C 6.192847 6.766215 8.407612 6.635066 4.742416 27 C 5.264145 5.889505 7.155014 5.435095 4.147735 28 C 7.391022 7.901381 9.524457 7.718938 5.994035 29 C 6.629525 7.162675 8.434840 6.711039 5.534413 30 C 7.586167 8.081885 9.543901 7.758881 6.332800 31 C 8.961928 9.405684 10.848844 9.067410 7.743276 32 H 1.091178 2.837053 2.645737 2.145984 2.103819 33 H 2.801114 1.090212 3.483272 4.166466 2.590365 34 H 2.790107 1.087574 2.843978 4.266599 3.153715 35 H 2.178944 4.223481 3.566532 1.089180 2.776903 36 H 2.179253 4.270417 2.722796 1.091369 3.455089 37 H 2.165933 4.721955 4.030572 1.091915 2.718409 38 H 3.241094 2.429059 2.771224 3.812637 3.779786 39 H 3.789033 3.894605 2.135645 3.682843 4.994198 40 H 5.160944 5.121314 3.429935 5.619028 6.483080 41 H 5.644451 5.733502 3.428679 5.408987 7.058938 42 H 5.138438 2.882518 3.985067 6.455767 5.652958 43 H 4.960350 5.495631 7.229428 5.813977 3.506551 44 H 6.556606 4.484366 5.149255 7.384520 7.029201 45 H 6.370952 6.935411 8.661109 6.929947 4.867612 46 H 4.627850 5.297996 6.325404 4.694942 3.753453 47 H 8.323298 8.798859 10.500711 8.685337 6.884735 48 H 7.095399 7.594006 8.692204 7.046492 6.164692 16 17 18 19 20 16 C 0.000000 17 C 2.368813 0.000000 18 C 6.686339 6.886675 0.000000 19 C 1.385084 2.784816 8.043307 0.000000 20 C 2.755976 1.393113 8.217325 2.425572 0.000000 21 C 3.860089 4.377466 6.863706 4.638846 5.083844 22 C 6.688682 7.345670 1.372825 8.036249 8.606267 23 C 2.362098 2.383132 8.695691 1.384650 1.383639 24 C 7.974299 7.887040 1.473999 9.325150 9.252435 25 C 5.022565 4.468975 7.298863 5.721928 5.227569 26 C 9.181105 9.243618 2.512936 10.544530 10.604506 27 C 8.199951 7.697329 2.493362 9.505384 9.068324 28 C 10.388389 10.255258 3.785099 11.746263 11.630529 29 C 9.529269 8.880566 3.773269 10.819693 10.243074 30 C 10.552420 10.099910 4.284195 11.879145 11.473919 31 C 11.902918 11.326653 5.712136 13.217018 12.692858 32 H 2.755885 3.867578 4.310757 3.983468 4.835179 33 H 4.160644 4.514080 3.670141 5.495546 5.774234 34 H 2.920944 4.137389 4.826686 4.197448 5.136937 35 H 4.569138 3.868662 4.149132 5.583123 5.010111 36 H 3.365576 3.038336 5.374180 4.144820 3.871418 37 H 4.543838 4.657225 4.299118 5.502417 5.596703 38 H 4.063938 2.941348 4.996405 5.125534 4.265975 39 H 3.351162 1.081218 6.701005 3.865999 2.141115 40 H 2.152854 3.866492 8.683875 1.081736 3.410248 41 H 3.838164 2.163912 8.987499 3.400602 1.082240 42 H 3.777602 4.847256 7.134904 4.482130 5.430855 43 H 7.600619 8.380408 2.217326 8.936110 9.626753 44 H 5.916236 5.039557 8.003206 6.518681 5.711854 45 H 9.289881 9.618783 2.742878 10.653192 10.952173 46 H 7.455870 6.752347 2.688837 8.718075 8.112712 47 H 11.310278 11.278314 4.655709 12.675727 12.651513 48 H 9.877713 8.974570 4.638692 11.116982 10.307007 21 22 23 24 25 21 C 0.000000 22 C 6.904328 0.000000 23 C 5.172567 8.877953 0.000000 24 C 7.863787 2.539813 9.868201 0.000000 25 C 2.101892 7.700903 5.783925 7.998459 0.000000 26 C 8.915054 3.024618 11.164289 1.405631 9.125185 27 C 8.031667 3.783244 9.859497 1.404722 7.810611 28 C 9.958116 4.408455 12.285393 2.429720 9.956303 29 C 9.173311 4.963647 11.108113 2.430060 8.762397 30 C 10.081821 5.222468 12.267443 2.810287 9.796935 31 C 11.309817 6.626037 13.547578 4.238238 10.876000 32 H 5.001583 4.211546 4.850256 5.696696 6.107392 33 H 3.196722 3.862836 6.152868 4.706172 3.874773 34 H 2.649834 4.641301 5.128940 6.096350 4.152574 35 H 6.468474 4.914081 5.735353 4.960998 6.613206 36 H 6.225742 5.796236 4.328422 6.435830 6.693476 37 H 7.058129 4.632631 5.941413 5.363827 7.668201 38 H 3.715242 5.723035 5.168511 5.701655 3.194949 39 H 4.744289 7.349844 3.363676 7.535153 4.391267 40 H 5.152408 8.526226 2.161084 10.028169 6.467893 41 H 5.861285 9.479382 2.144747 9.928751 5.691863 42 H 1.078912 6.970793 5.246341 8.249087 3.158447 43 H 7.632748 1.078179 9.842098 2.946549 8.497912 44 H 3.144839 8.518052 6.397570 8.562530 1.079301 45 H 9.067124 2.725729 11.389787 2.164976 9.503964 46 H 7.429948 4.058205 8.972651 2.149819 7.098042 47 H 10.809681 5.062431 13.266254 3.409684 10.869895 48 H 9.496861 5.903853 11.275927 3.410199 8.859252 26 27 28 29 30 26 C 0.000000 27 C 2.414904 0.000000 28 C 1.385542 2.790023 0.000000 29 C 2.789869 1.387183 2.427343 0.000000 30 C 2.415040 2.415091 1.404532 1.402826 0.000000 31 C 3.720430 3.721309 2.454577 2.453932 1.427952 32 H 6.810153 6.169282 8.083960 7.550547 8.415337 33 H 5.795011 5.017536 6.902067 6.261830 7.110393 34 H 7.126074 6.563510 8.349935 7.874505 8.688206 35 H 6.292683 4.773282 7.242784 5.963980 7.108214 36 H 7.719416 6.435424 8.790839 7.682917 8.781926 37 H 6.511242 5.582952 7.616675 6.836783 7.765574 38 H 7.033945 5.367178 7.900222 6.454190 7.653675 39 H 8.923952 7.166218 9.829693 8.259316 9.540043 40 H 11.186599 10.317294 12.436054 11.657709 12.659566 41 H 11.307556 9.615835 12.263321 10.716234 12.000650 42 H 9.230578 8.577672 10.352450 9.773541 10.606686 43 H 2.914669 4.322722 4.248781 5.320409 5.296645 44 H 9.688071 8.226004 10.408737 9.057841 10.124832 45 H 1.082574 3.403335 2.127651 3.872310 3.388173 46 H 3.394147 1.081436 3.871447 2.141889 3.395616 47 H 2.144445 3.872756 1.082736 3.408955 2.159622 48 H 3.872750 2.146295 3.409145 1.082882 2.157854 31 32 33 34 35 31 C 0.000000 32 H 9.816749 0.000000 33 H 8.428571 3.259902 0.000000 34 H 10.050046 2.639604 1.772028 0.000000 35 H 8.352153 3.059072 4.294645 4.783062 0.000000 36 H 10.066187 2.490112 4.736900 4.558257 1.773207 37 H 9.076959 2.464963 4.861921 4.901990 1.771011 38 H 8.824945 4.056321 2.616117 3.478624 3.520083 39 H 10.699001 4.332547 4.559282 4.598258 3.579982 40 H 14.023428 4.507109 6.171046 4.679059 6.448353 41 H 13.159299 5.810924 6.624704 6.132442 5.567087 42 H 11.879908 4.963097 3.581739 2.551433 6.895235 43 H 6.629085 5.140371 4.701850 5.418142 5.968073 44 H 11.108205 7.042088 4.769535 5.203836 7.219464 45 H 4.580265 6.832521 5.985119 7.134359 6.747823 46 H 4.593130 5.622063 4.540064 6.072647 3.929662 47 H 2.678459 8.952585 7.783018 9.180663 8.256201 48 H 2.677597 8.084626 6.753663 8.401709 6.182562 36 37 38 39 40 36 H 0.000000 37 H 1.768169 0.000000 38 H 4.029165 4.842305 0.000000 39 H 3.206290 4.741313 2.453643 0.000000 40 H 4.940513 6.141096 6.102380 4.947674 0.000000 41 H 4.540268 6.302424 4.807424 2.486102 4.298539 42 H 6.478338 7.228568 4.540015 5.392568 4.782402 43 H 6.825863 5.589581 6.716865 8.407473 9.356945 44 H 7.392854 8.424292 3.724391 4.799760 7.299320 45 H 8.014735 6.713978 7.547023 9.411047 11.205884 46 H 5.626431 4.990677 4.465810 6.161675 9.584293 47 H 9.766856 8.521845 8.925627 10.880981 13.326141 48 H 7.939460 7.255912 6.545385 8.247004 12.013410 41 42 43 44 45 41 H 0.000000 42 H 6.298005 0.000000 43 H 10.519682 7.626849 0.000000 44 H 5.995863 4.172300 9.315991 0.000000 45 H 11.725979 9.260700 2.252794 10.148334 0.000000 46 H 8.611509 8.041812 4.803041 7.487615 4.298661 47 H 13.306977 11.155742 4.691914 11.329578 2.447197 48 H 10.678164 10.186088 6.340250 9.037936 4.955171 46 47 48 46 H 0.000000 47 H 4.954180 0.000000 48 H 2.469801 4.304768 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702282 0.0615977 0.0586311 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9722409686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000023 -0.000024 -0.000039 Rot= 1.000000 -0.000023 0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1282 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2564 1001. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541605 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024575 0.000012272 0.000061372 2 9 0.000010351 -0.000006053 0.000019947 3 9 0.000049939 0.000009661 0.000008721 4 8 -0.000052928 -0.000010340 0.000016297 5 7 0.000028339 -0.000016278 -0.000035543 6 7 -0.000020698 0.000017191 -0.000010715 7 7 -0.000014914 0.000014890 0.000044629 8 7 -0.000006981 0.000023272 0.000037887 9 7 0.000037225 0.000037086 -0.000024660 10 6 0.000013905 0.000020239 -0.000056986 11 6 0.000001314 -0.000007225 0.000027025 12 6 -0.000011954 -0.000018995 0.000017354 13 6 0.000015646 -0.000004166 0.000084015 14 6 -0.000005141 0.000017269 0.000010927 15 6 0.000004225 -0.000006360 -0.000078873 16 6 0.000011582 0.000016158 -0.000059753 17 6 -0.000015250 0.000001389 -0.000016536 18 6 0.000029234 0.000014747 0.000019467 19 6 0.000015241 0.000004291 -0.000005796 20 6 0.000052735 0.000020943 -0.000006658 21 6 -0.000017209 0.000003587 0.000007240 22 6 -0.000013911 -0.000031741 -0.000032265 23 6 -0.000098952 -0.000026061 0.000011822 24 6 -0.000029112 0.000000295 0.000000041 25 6 0.000006932 -0.000021103 -0.000048639 26 6 -0.000015115 -0.000004779 0.000013140 27 6 0.000007644 -0.000021637 0.000018410 28 6 0.000040563 0.000010252 -0.000006893 29 6 -0.000007650 0.000012656 -0.000027125 30 6 0.000001435 0.000017545 0.000003484 31 6 -0.000040319 -0.000058333 0.000029810 32 1 -0.000010664 0.000009964 -0.000011152 33 1 -0.000000336 0.000001477 0.000005015 34 1 0.000002699 -0.000009004 0.000003220 35 1 0.000003199 -0.000000325 -0.000011808 36 1 0.000002593 -0.000001369 -0.000000254 37 1 0.000005322 -0.000000057 -0.000001452 38 1 0.000011284 -0.000014496 0.000012213 39 1 -0.000007993 -0.000000772 -0.000009098 40 1 0.000000864 -0.000001187 0.000001936 41 1 -0.000000282 0.000002824 -0.000000946 42 1 0.000007990 -0.000009740 -0.000001938 43 1 -0.000012179 -0.000010250 0.000001852 44 1 0.000001104 0.000001128 0.000005791 45 1 0.000008033 0.000008713 -0.000013541 46 1 -0.000003916 0.000003657 -0.000004313 47 1 -0.000008114 -0.000000573 -0.000005540 48 1 -0.000000355 -0.000000661 0.000008868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098952 RMS 0.000023624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051845 RMS 0.000011750 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.96D-07 DEPred=-3.02D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 3.72D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00174 0.00253 0.00308 0.00625 0.00755 Eigenvalues --- 0.00874 0.00950 0.01210 0.01483 0.01546 Eigenvalues --- 0.01597 0.01649 0.01754 0.01899 0.02038 Eigenvalues --- 0.02046 0.02099 0.02116 0.02127 0.02142 Eigenvalues --- 0.02152 0.02156 0.02160 0.02164 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02290 0.02362 0.02469 0.02479 0.02865 Eigenvalues --- 0.03059 0.03666 0.04663 0.04823 0.05154 Eigenvalues --- 0.05341 0.05465 0.05542 0.05639 0.05836 Eigenvalues --- 0.07063 0.07712 0.08466 0.09438 0.12986 Eigenvalues --- 0.14925 0.15857 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16057 0.16131 0.16905 Eigenvalues --- 0.17606 0.18545 0.19311 0.21031 0.22037 Eigenvalues --- 0.22445 0.22854 0.23281 0.23631 0.23945 Eigenvalues --- 0.24080 0.24416 0.24724 0.24939 0.24977 Eigenvalues --- 0.24996 0.25012 0.25300 0.25656 0.25952 Eigenvalues --- 0.26416 0.26977 0.27297 0.28539 0.29789 Eigenvalues --- 0.30859 0.31327 0.32507 0.32723 0.34574 Eigenvalues --- 0.34683 0.34698 0.34847 0.35037 0.35220 Eigenvalues --- 0.35387 0.35618 0.35633 0.35683 0.35709 Eigenvalues --- 0.35790 0.35800 0.35998 0.36092 0.36278 Eigenvalues --- 0.36298 0.38138 0.40832 0.40968 0.41443 Eigenvalues --- 0.42214 0.42685 0.43757 0.45027 0.45481 Eigenvalues --- 0.45724 0.46458 0.46942 0.47229 0.47514 Eigenvalues --- 0.47557 0.48117 0.48553 0.49639 0.50055 Eigenvalues --- 0.51563 0.52223 0.53422 0.54115 0.59521 Eigenvalues --- 0.61586 0.65306 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.70628274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56770 -0.12668 -0.07062 -0.49491 -0.00764 RFO-DIIS coefs: 0.08851 0.04614 -0.01588 -0.00016 0.01354 Iteration 1 RMS(Cart)= 0.00180723 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32991 0.00005 0.00025 -0.00003 0.00022 3.33013 R2 3.25330 -0.00003 0.00014 -0.00014 0.00000 3.25331 R3 2.57886 0.00002 0.00007 -0.00002 0.00005 2.57891 R4 2.56474 -0.00005 -0.00037 0.00013 -0.00024 2.56450 R5 2.68208 -0.00005 -0.00012 -0.00001 -0.00012 2.68196 R6 1.84175 -0.00002 -0.00000 -0.00002 -0.00003 1.84172 R7 2.57248 -0.00002 -0.00013 0.00005 -0.00007 2.57241 R8 2.75883 0.00000 -0.00012 0.00009 -0.00003 2.75880 R9 2.54199 0.00001 0.00026 -0.00014 0.00012 2.54211 R10 2.45216 -0.00000 -0.00012 0.00007 -0.00005 2.45211 R11 2.61370 0.00003 0.00001 0.00003 0.00004 2.61374 R12 2.50174 -0.00001 0.00005 -0.00003 0.00001 2.50176 R13 2.50650 0.00001 -0.00023 0.00017 -0.00006 2.50644 R14 2.56635 0.00003 -0.00004 0.00005 0.00002 2.56636 R15 2.18647 0.00005 -0.00001 0.00004 0.00003 2.18650 R16 2.97155 -0.00002 0.00031 -0.00020 0.00011 2.97166 R17 2.93637 -0.00001 0.00007 -0.00008 -0.00000 2.93637 R18 2.91760 -0.00004 0.00036 -0.00040 -0.00004 2.91755 R19 2.90857 -0.00001 0.00010 -0.00012 -0.00002 2.90856 R20 2.85815 -0.00001 -0.00001 0.00002 0.00000 2.85815 R21 2.06203 -0.00001 -0.00008 0.00004 -0.00004 2.06199 R22 2.06020 0.00000 0.00002 -0.00002 -0.00000 2.06020 R23 2.05522 0.00000 -0.00006 0.00005 -0.00000 2.05521 R24 2.63768 -0.00004 0.00006 -0.00013 -0.00007 2.63761 R25 2.64389 0.00002 0.00009 -0.00003 0.00005 2.64395 R26 2.05825 0.00001 -0.00000 0.00001 0.00001 2.05826 R27 2.06239 -0.00000 -0.00007 0.00004 -0.00003 2.06236 R28 2.06342 0.00000 -0.00003 0.00003 -0.00001 2.06341 R29 2.61743 0.00000 -0.00011 0.00005 -0.00006 2.61737 R30 2.63260 -0.00002 -0.00008 0.00001 -0.00007 2.63253 R31 2.04321 0.00000 -0.00003 0.00002 -0.00000 2.04321 R32 2.59426 -0.00001 -0.00004 0.00002 -0.00003 2.59424 R33 2.78545 -0.00001 0.00013 -0.00009 0.00004 2.78549 R34 2.61661 0.00000 0.00014 -0.00006 0.00008 2.61669 R35 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R36 2.61470 0.00003 0.00004 0.00004 0.00007 2.61477 R37 2.04514 0.00000 0.00004 -0.00002 0.00002 2.04516 R38 2.03885 -0.00000 -0.00003 0.00001 -0.00002 2.03883 R39 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R40 2.65626 0.00001 0.00001 0.00002 0.00003 2.65629 R41 2.65454 -0.00001 0.00018 -0.00012 0.00006 2.65460 R42 2.03958 -0.00000 -0.00004 0.00003 -0.00001 2.03957 R43 2.61829 0.00002 -0.00006 0.00007 0.00001 2.61831 R44 2.04577 -0.00001 -0.00001 -0.00003 -0.00004 2.04573 R45 2.62140 0.00001 -0.00010 0.00006 -0.00004 2.62136 R46 2.04362 0.00000 -0.00006 0.00004 -0.00002 2.04360 R47 2.65418 -0.00001 0.00008 -0.00006 0.00003 2.65421 R48 2.04608 -0.00001 0.00002 -0.00003 -0.00001 2.04606 R49 2.65096 0.00001 0.00002 0.00000 0.00002 2.65098 R50 2.04635 -0.00001 0.00004 -0.00004 -0.00000 2.04635 R51 2.69844 -0.00001 -0.00005 0.00001 -0.00005 2.69839 A1 1.55927 -0.00001 -0.00008 0.00002 -0.00006 1.55921 A2 1.88858 -0.00001 -0.00001 -0.00009 -0.00010 1.88848 A3 2.10559 0.00001 0.00002 0.00013 0.00015 2.10573 A4 1.90581 -0.00001 0.00006 -0.00012 -0.00006 1.90575 A5 2.27178 -0.00000 -0.00009 -0.00000 -0.00009 2.27169 A6 1.96520 -0.00001 0.00008 -0.00006 0.00002 1.96522 A7 1.79802 0.00002 -0.00021 0.00026 0.00005 1.79808 A8 1.79881 -0.00001 -0.00012 0.00011 -0.00001 1.79880 A9 1.87109 0.00000 -0.00022 0.00026 0.00004 1.87113 A10 1.90187 0.00002 -0.00014 0.00026 0.00012 1.90199 A11 1.92523 -0.00001 0.00035 -0.00029 0.00006 1.92529 A12 1.92218 -0.00002 -0.00025 0.00016 -0.00009 1.92209 A13 1.90848 0.00001 0.00007 -0.00014 -0.00006 1.90841 A14 1.93397 -0.00001 0.00017 -0.00022 -0.00006 1.93391 A15 1.94990 0.00001 0.00015 -0.00010 0.00005 1.94995 A16 1.98264 -0.00000 -0.00020 0.00019 -0.00000 1.98263 A17 1.85334 -0.00001 -0.00012 -0.00006 -0.00017 1.85317 A18 1.92272 -0.00001 -0.00015 0.00008 -0.00008 1.92264 A19 1.88734 0.00000 0.00029 -0.00018 0.00010 1.88744 A20 1.86205 0.00001 0.00006 0.00005 0.00011 1.86216 A21 1.96111 -0.00002 -0.00001 -0.00009 -0.00009 1.96102 A22 1.88622 0.00000 0.00022 -0.00009 0.00013 1.88635 A23 1.87168 0.00001 -0.00019 0.00014 -0.00005 1.87163 A24 1.89715 0.00001 -0.00020 0.00013 -0.00007 1.89708 A25 1.94513 0.00000 0.00010 -0.00006 0.00004 1.94517 A26 1.90092 -0.00000 0.00009 -0.00004 0.00005 1.90097 A27 2.15108 0.00002 0.00019 -0.00013 0.00006 2.15114 A28 2.10935 -0.00002 -0.00008 0.00004 -0.00004 2.10931 A29 2.02271 -0.00000 -0.00011 0.00009 -0.00002 2.02269 A30 1.93443 0.00001 -0.00002 0.00005 0.00003 1.93446 A31 1.93257 0.00000 0.00007 -0.00005 0.00002 1.93260 A32 1.91366 -0.00000 -0.00013 0.00003 -0.00010 1.91356 A33 1.89923 -0.00000 0.00007 -0.00003 0.00004 1.89927 A34 1.89508 -0.00000 0.00005 -0.00003 0.00002 1.89510 A35 1.88785 0.00000 -0.00004 0.00003 -0.00001 1.88784 A36 1.97709 -0.00000 -0.00002 0.00001 -0.00001 1.97708 A37 2.10098 -0.00002 0.00021 -0.00015 0.00006 2.10104 A38 2.20441 0.00002 -0.00020 0.00015 -0.00004 2.20437 A39 2.08512 -0.00001 0.00008 -0.00011 -0.00002 2.08510 A40 2.03273 -0.00000 -0.00013 0.00013 0.00000 2.03273 A41 2.16534 0.00001 0.00005 -0.00002 0.00002 2.16536 A42 2.13607 0.00000 0.00006 -0.00005 0.00001 2.13608 A43 2.06479 0.00001 -0.00013 0.00015 0.00002 2.06481 A44 2.08229 -0.00001 0.00006 -0.00010 -0.00003 2.08226 A45 1.99654 -0.00000 -0.00002 0.00001 -0.00001 1.99653 A46 2.08309 -0.00001 0.00009 -0.00008 0.00000 2.08309 A47 2.20356 0.00001 -0.00007 0.00008 0.00001 2.20357 A48 2.04274 0.00001 0.00009 -0.00002 0.00006 2.04281 A49 2.11294 -0.00001 0.00007 -0.00005 0.00002 2.11296 A50 2.12750 -0.00000 -0.00016 0.00007 -0.00008 2.12742 A51 2.06367 0.00001 0.00007 -0.00002 0.00005 2.06372 A52 2.11862 -0.00000 0.00009 -0.00007 0.00002 2.11865 A53 2.10089 -0.00000 -0.00016 0.00009 -0.00008 2.10081 A54 1.92580 0.00001 0.00002 0.00001 0.00003 1.92583 A55 2.14720 -0.00001 0.00001 -0.00009 -0.00007 2.14712 A56 2.21018 0.00001 -0.00004 0.00008 0.00004 2.21022 A57 1.92662 0.00002 0.00004 0.00002 0.00006 1.92669 A58 2.10228 -0.00002 0.00002 -0.00011 -0.00009 2.10218 A59 2.25428 0.00001 -0.00006 0.00009 0.00003 2.25431 A60 2.06537 0.00002 0.00008 -0.00001 0.00007 2.06544 A61 2.08198 0.00001 0.00007 -0.00002 0.00005 2.08203 A62 2.13584 -0.00002 -0.00016 0.00003 -0.00013 2.13571 A63 2.12093 0.00002 -0.00012 0.00015 0.00003 2.12096 A64 2.09450 -0.00001 0.00004 -0.00008 -0.00004 2.09446 A65 2.06775 -0.00001 0.00009 -0.00008 0.00001 2.06776 A66 1.99632 -0.00001 0.00024 -0.00026 -0.00002 1.99630 A67 2.12703 0.00000 -0.00019 0.00016 -0.00003 2.12700 A68 2.15983 0.00000 -0.00005 0.00010 0.00005 2.15987 A69 2.11241 0.00000 -0.00004 0.00004 -0.00000 2.11241 A70 2.10111 0.00001 0.00006 0.00001 0.00007 2.10118 A71 2.06965 -0.00001 -0.00002 -0.00005 -0.00007 2.06958 A72 2.11198 0.00001 -0.00006 0.00006 0.00001 2.11199 A73 2.07920 -0.00000 -0.00005 0.00001 -0.00004 2.07916 A74 2.09199 -0.00001 0.00011 -0.00008 0.00004 2.09203 A75 2.09260 -0.00001 -0.00006 0.00002 -0.00004 2.09256 A76 2.09687 0.00000 0.00003 -0.00001 0.00002 2.09689 A77 2.09371 0.00001 0.00003 -0.00001 0.00003 2.09374 A78 2.09276 -0.00000 -0.00005 0.00001 -0.00004 2.09273 A79 2.09729 0.00000 0.00002 -0.00000 0.00002 2.09731 A80 2.09314 0.00000 0.00003 -0.00001 0.00001 2.09315 A81 2.08885 0.00000 0.00012 -0.00006 0.00007 2.08892 A82 2.09658 -0.00001 -0.00009 0.00003 -0.00005 2.09652 A83 2.09776 0.00000 -0.00003 0.00002 -0.00001 2.09774 A84 3.14104 0.00002 -0.00042 0.00074 0.00032 3.14136 A85 3.14163 -0.00004 0.00008 -0.00117 -0.00109 3.14054 D1 0.00922 -0.00001 0.00001 -0.00019 -0.00018 0.00904 D2 3.11309 -0.00001 -0.00023 0.00008 -0.00015 3.11295 D3 -0.00604 0.00001 -0.00012 0.00037 0.00024 -0.00580 D4 3.13228 0.00000 0.00026 0.00001 0.00027 3.13256 D5 -2.77816 0.00001 -0.00096 0.00008 -0.00089 -2.77905 D6 -0.69819 0.00001 -0.00146 0.00055 -0.00091 -0.69910 D7 1.42855 0.00000 -0.00112 0.00025 -0.00087 1.42768 D8 -3.14116 -0.00001 0.00074 -0.00016 0.00058 -3.14058 D9 -0.00339 -0.00001 -0.00024 0.00018 -0.00006 -0.00345 D10 -1.00608 0.00000 0.00066 0.00013 0.00080 -1.00529 D11 1.08705 -0.00000 0.00056 0.00018 0.00074 1.08779 D12 3.13390 0.00000 0.00068 0.00016 0.00084 3.13474 D13 2.14023 0.00000 0.00187 -0.00029 0.00158 2.14182 D14 -2.04982 0.00000 0.00177 -0.00024 0.00153 -2.04829 D15 -0.00297 0.00000 0.00189 -0.00026 0.00163 -0.00134 D16 -0.00011 -0.00000 0.00028 -0.00033 -0.00005 -0.00016 D17 -3.13682 0.00000 0.00021 -0.00020 0.00002 -3.13681 D18 3.13718 -0.00000 -0.00082 0.00005 -0.00076 3.13641 D19 0.00046 0.00000 -0.00089 0.00019 -0.00070 -0.00024 D20 -0.00969 0.00001 0.00011 -0.00004 0.00007 -0.00962 D21 -3.11090 0.00000 0.00035 -0.00033 0.00003 -3.11087 D22 0.00498 0.00000 -0.00021 0.00034 0.00013 0.00511 D23 -3.13415 -0.00000 -0.00019 0.00014 -0.00005 -3.13420 D24 0.00590 0.00001 0.00013 0.00003 0.00015 0.00605 D25 -3.13859 -0.00000 0.00023 -0.00020 0.00003 -3.13857 D26 0.00347 0.00001 -0.00019 0.00032 0.00013 0.00360 D27 3.13996 0.00001 -0.00012 0.00019 0.00006 3.14003 D28 -0.00600 -0.00001 0.00004 -0.00022 -0.00018 -0.00618 D29 3.13855 0.00000 -0.00006 0.00002 -0.00005 3.13850 D30 -0.92243 0.00001 0.00005 0.00010 0.00015 -0.92228 D31 1.26578 0.00001 -0.00020 0.00028 0.00008 1.26586 D32 -2.97636 0.00001 -0.00031 0.00041 0.00010 -2.97626 D33 -2.98927 -0.00000 0.00047 -0.00044 0.00003 -2.98924 D34 -0.80107 -0.00001 0.00023 -0.00026 -0.00004 -0.80110 D35 1.23998 -0.00000 0.00012 -0.00013 -0.00001 1.23997 D36 1.16483 0.00001 0.00038 -0.00017 0.00020 1.16503 D37 -2.93015 0.00000 0.00013 0.00000 0.00014 -2.93002 D38 -0.88911 0.00000 0.00002 0.00013 0.00016 -0.88895 D39 1.14154 -0.00001 0.00090 -0.00047 0.00043 1.14196 D40 -0.94524 -0.00000 0.00076 -0.00039 0.00036 -0.94487 D41 -3.04038 -0.00000 0.00072 -0.00039 0.00033 -3.04005 D42 -3.09381 -0.00000 0.00042 0.00008 0.00049 -3.09331 D43 1.10261 0.00000 0.00027 0.00016 0.00043 1.10303 D44 -0.99254 0.00000 0.00023 0.00016 0.00039 -0.99215 D45 -0.97990 0.00000 0.00045 -0.00014 0.00031 -0.97958 D46 -3.06667 0.00000 0.00031 -0.00006 0.00025 -3.06642 D47 1.12137 0.00000 0.00027 -0.00005 0.00022 1.12159 D48 -3.10393 -0.00000 0.00042 -0.00016 0.00026 -3.10367 D49 0.04767 -0.00000 0.00023 0.00008 0.00031 0.04798 D50 1.12570 -0.00001 0.00043 -0.00022 0.00022 1.12591 D51 -2.00589 -0.00001 0.00024 0.00002 0.00027 -2.00562 D52 -0.99629 0.00001 0.00058 -0.00018 0.00041 -0.99588 D53 2.15531 0.00001 0.00040 0.00006 0.00046 2.15577 D54 1.12946 0.00000 0.00015 -0.00034 -0.00019 1.12927 D55 -0.98006 -0.00000 0.00004 -0.00031 -0.00027 -0.98033 D56 -3.06183 -0.00000 0.00012 -0.00033 -0.00021 -3.06204 D57 -1.09150 0.00000 0.00042 -0.00058 -0.00016 -1.09166 D58 3.08218 -0.00000 0.00030 -0.00055 -0.00024 3.08193 D59 1.00040 0.00000 0.00039 -0.00057 -0.00018 1.00022 D60 -3.12032 -0.00000 0.00027 -0.00058 -0.00031 -3.12063 D61 1.05335 -0.00001 0.00015 -0.00054 -0.00039 1.05296 D62 -1.02843 -0.00001 0.00023 -0.00057 -0.00033 -1.02876 D63 1.92037 -0.00001 -0.00030 -0.00009 -0.00038 1.91999 D64 -1.26422 -0.00000 -0.00056 0.00022 -0.00034 -1.26456 D65 -2.16018 -0.00000 -0.00038 -0.00001 -0.00038 -2.16056 D66 0.93842 0.00000 -0.00064 0.00030 -0.00034 0.93808 D67 -0.11558 0.00000 -0.00009 -0.00015 -0.00024 -0.11582 D68 2.98301 0.00001 -0.00035 0.00015 -0.00020 2.98282 D69 0.00691 -0.00000 -0.00002 0.00001 -0.00001 0.00690 D70 -3.13520 0.00000 0.00002 0.00005 0.00007 -3.13513 D71 3.13895 -0.00000 0.00016 -0.00022 -0.00006 3.13890 D72 -0.00315 -0.00000 0.00020 -0.00018 0.00002 -0.00313 D73 3.13519 0.00000 -0.00002 -0.00000 -0.00002 3.13517 D74 0.00273 0.00000 -0.00003 0.00001 -0.00001 0.00272 D75 0.00290 0.00000 -0.00019 0.00022 0.00003 0.00293 D76 -3.12956 0.00000 -0.00020 0.00024 0.00003 -3.12953 D77 -3.14060 0.00000 -0.00006 0.00009 0.00003 -3.14057 D78 0.00149 0.00000 -0.00001 0.00005 0.00004 0.00153 D79 0.00149 -0.00000 -0.00010 0.00006 -0.00004 0.00145 D80 -3.13961 -0.00000 -0.00004 0.00001 -0.00003 -3.13964 D81 -0.00108 -0.00000 0.00009 -0.00014 -0.00005 -0.00113 D82 -3.14023 0.00000 0.00008 -0.00006 0.00002 -3.14021 D83 3.13129 -0.00000 0.00010 -0.00015 -0.00005 3.13124 D84 -0.00786 -0.00000 0.00009 -0.00008 0.00002 -0.00784 D85 0.00212 -0.00001 0.00021 -0.00048 -0.00026 0.00185 D86 -3.13584 -0.00000 -0.00021 -0.00009 -0.00030 -3.13614 D87 3.14105 -0.00001 0.00019 -0.00026 -0.00007 3.14098 D88 0.00309 0.00000 -0.00024 0.00013 -0.00011 0.00298 D89 -3.03697 -0.00001 -0.00220 -0.00040 -0.00260 -3.03957 D90 0.10579 -0.00001 -0.00225 -0.00046 -0.00270 0.10309 D91 0.10741 -0.00002 -0.00217 -0.00063 -0.00280 0.10461 D92 -3.03302 -0.00002 -0.00222 -0.00069 -0.00291 -3.03592 D93 -3.14141 -0.00000 -0.00004 -0.00002 -0.00005 -3.14147 D94 0.00057 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00031 -0.00000 -0.00010 0.00003 -0.00007 -0.00038 D96 -3.14152 0.00000 -0.00007 0.00009 0.00001 -3.14151 D97 3.14123 0.00000 0.00004 0.00006 0.00010 3.14133 D98 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D99 -0.00278 0.00000 0.00005 -0.00002 0.00003 -0.00275 D100 3.13842 -0.00000 0.00003 -0.00007 -0.00005 3.13838 D101 -3.13621 -0.00000 -0.00013 -0.00005 -0.00018 -3.13639 D102 0.01209 -0.00000 -0.00024 -0.00010 -0.00033 0.01175 D103 0.00424 -0.00000 -0.00009 0.00001 -0.00008 0.00416 D104 -3.13066 -0.00000 -0.00019 -0.00004 -0.00023 -3.13089 D105 3.13719 0.00000 0.00010 0.00005 0.00015 3.13734 D106 -0.00303 0.00000 0.00004 0.00009 0.00013 -0.00290 D107 -0.00327 0.00000 0.00006 -0.00001 0.00005 -0.00322 D108 3.13969 0.00000 -0.00000 0.00003 0.00003 3.13972 D109 -0.00235 -0.00000 0.00008 -0.00004 0.00004 -0.00231 D110 -3.14045 0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D111 3.13266 0.00000 0.00018 0.00001 0.00019 3.13285 D112 -0.00544 0.00000 0.00009 0.00004 0.00013 -0.00530 D113 0.00043 0.00000 -0.00002 0.00003 0.00002 0.00045 D114 -3.13994 -0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D115 3.14065 0.00000 0.00004 -0.00000 0.00004 3.14069 D116 0.00028 -0.00000 0.00006 -0.00006 0.00000 0.00028 D117 -0.00058 0.00000 -0.00004 0.00007 0.00003 -0.00055 D118 3.14145 0.00000 -0.00006 0.00009 0.00003 3.14148 D119 3.13753 0.00000 0.00005 0.00003 0.00008 3.13761 D120 -0.00363 0.00000 0.00003 0.00006 0.00008 -0.00354 D121 0.00153 -0.00000 0.00000 -0.00006 -0.00006 0.00147 D122 -3.14050 -0.00000 0.00003 -0.00009 -0.00006 -3.14056 D123 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D124 -0.00013 -0.00000 0.00002 -0.00004 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011726 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-2.034568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750882 -1.696118 2.557129 2 9 0 -3.579679 -1.143165 1.751954 3 9 0 -7.060224 -1.208952 -1.394023 4 8 0 -0.920667 0.298209 -1.306742 5 7 0 -2.143687 2.082969 0.704354 6 7 0 1.562297 -1.011408 0.218457 7 7 0 -1.831867 2.806432 -0.405779 8 7 0 -3.454943 3.839611 0.768706 9 7 0 8.716741 0.913637 -1.614391 10 6 0 -1.589258 -0.201531 -0.158934 11 6 0 -0.887698 -1.552069 0.236945 12 6 0 -1.452438 0.830323 0.994769 13 6 0 -3.075117 -0.471889 -0.479502 14 6 0 -0.811153 -2.524599 -0.953554 15 6 0 0.483750 -1.365814 0.846866 16 6 0 -3.992218 -0.926901 0.469204 17 6 0 -3.577215 -0.278670 -1.771049 18 6 0 2.669058 -0.964976 1.046695 19 6 0 -5.326438 -1.181844 0.198587 20 6 0 -4.909893 -0.519783 -2.097390 21 6 0 -3.112751 2.717807 1.388118 22 6 0 2.414762 -1.304470 2.352331 23 6 0 -5.757625 -0.967590 -1.099702 24 6 0 3.974143 -0.569484 0.487166 25 6 0 -2.647606 3.845858 -0.323309 26 6 0 5.149888 -0.623008 1.255676 27 6 0 4.062824 -0.125258 -0.842546 28 6 0 6.370437 -0.242982 0.721276 29 6 0 5.279366 0.256736 -1.388741 30 6 0 6.444267 0.201423 -0.609064 31 6 0 7.699590 0.594372 -1.164698 32 1 0 -1.514050 -2.005831 1.006624 33 1 0 -0.395276 1.053211 1.140686 34 1 0 -1.862938 0.443830 1.924783 35 1 0 -0.176476 -2.122495 -1.742111 36 1 0 -1.805066 -2.712759 -1.363169 37 1 0 -0.393332 -3.477590 -0.622642 38 1 0 -1.099560 1.254075 -1.371196 39 1 0 -2.897521 0.062395 -2.539634 40 1 0 -5.995936 -1.532193 0.972664 41 1 0 -5.280853 -0.366035 -3.102388 42 1 0 -3.525880 2.339774 2.310313 43 1 0 3.092439 -1.343927 3.189978 44 1 0 -2.654512 4.625431 -1.069699 45 1 0 5.118821 -0.969896 2.280676 46 1 0 3.165085 -0.081564 -1.443911 47 1 0 7.267315 -0.290963 1.325935 48 1 0 5.331810 0.598488 -2.414939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439349 0.000000 3 F 8.767115 4.692089 0.000000 4 O 4.658424 4.301572 6.322445 0.000000 5 N 5.108111 3.683407 6.277919 2.953922 0.000000 6 N 2.568386 5.367391 8.774223 3.194753 4.852379 7 N 5.976820 4.828041 6.666007 2.816594 1.361259 8 N 7.178559 5.080394 6.569889 4.824061 2.193017 9 N 9.363082 12.913739 15.920634 9.661938 11.166593 10 C 3.884205 2.915467 5.698404 1.419231 2.504316 11 C 2.844108 3.115962 6.393580 2.409893 3.874207 12 C 3.698445 2.998856 6.427459 2.421338 1.459893 13 C 5.035686 2.384238 4.154598 2.432906 2.965869 14 C 3.930805 4.110093 6.401236 2.846925 5.074839 15 C 1.762231 4.168958 7.871323 3.062579 4.337953 16 C 5.239095 1.364701 3.600532 3.753571 3.540012 17 C 6.282890 3.627521 3.624765 2.757828 3.709443 18 C 2.548603 6.290934 10.033721 4.474419 5.706985 19 C 6.539190 2.337865 2.354391 4.885425 4.587451 20 C 7.422444 4.120137 2.365080 4.148271 4.719745 21 C 5.981386 3.906086 6.224330 4.233433 1.345228 22 C 1.721577 6.026590 10.189192 5.204083 5.913545 23 C 7.500921 3.592522 1.357072 5.004125 5.061727 24 C 3.992927 7.680431 11.211826 5.284900 6.671620 25 C 7.110566 5.483232 6.794758 4.066359 2.101857 26 C 4.711327 8.759121 12.508040 6.653290 7.798879 27 C 4.999435 8.134827 11.189312 5.022946 6.766827 28 C 6.087804 10.043776 13.630489 7.587223 8.826134 29 C 6.315908 9.502966 12.426333 6.200715 7.925774 30 C 6.785284 10.385654 13.600610 7.398539 8.889220 31 C 8.208708 11.779126 14.871338 8.626513 10.129135 32 H 2.762228 2.359350 6.095750 3.318488 4.148024 33 H 3.298302 3.916393 7.480886 2.614569 2.075507 34 H 3.436756 2.344275 6.384195 3.369248 2.062776 35 H 4.418739 4.974873 6.952820 2.569664 5.247955 36 H 4.789067 3.913677 5.466176 3.138674 5.233386 37 H 3.820185 4.608802 7.084434 3.873336 5.978669 38 H 5.249715 4.653151 6.449538 0.974596 2.466814 39 H 6.510007 4.509594 4.500760 2.341704 3.895439 40 H 6.932312 2.568450 2.615034 5.856997 5.289727 41 H 8.377415 5.202170 2.606757 4.762015 5.507334 42 H 5.885578 3.527821 6.229538 4.902877 2.134364 43 H 2.451005 6.828277 11.140370 6.246769 6.733421 44 H 8.044412 6.488017 7.318163 4.667683 3.142025 45 H 4.436521 8.716277 12.723589 7.138143 8.034227 46 H 4.944035 7.538726 10.287392 4.105657 6.122361 47 H 6.778953 10.888757 14.612298 8.620973 9.725681 48 H 7.139439 9.990546 12.564698 6.357024 8.235092 6 7 8 9 10 6 N 0.000000 7 N 5.146448 0.000000 8 N 7.000562 2.254162 0.000000 9 N 7.632247 10.785015 12.743248 0.000000 10 C 3.275763 3.027810 4.546661 10.467835 0.000000 11 C 2.509010 4.505672 5.995309 10.087239 1.572533 12 C 3.617079 2.451634 3.621732 10.498898 1.553858 13 C 4.720576 3.506921 4.504589 11.927094 1.543902 14 C 3.049036 5.455438 7.103448 10.150810 2.575560 15 C 1.297600 4.933441 6.528083 8.890210 2.581579 16 C 5.560814 4.401191 4.806038 13.009480 2.587457 17 C 5.559643 3.798429 4.839995 12.352631 2.560632 18 C 1.383131 6.049093 7.788756 6.869137 4.491063 19 C 6.890871 5.337006 5.389113 14.313937 3.880122 20 C 6.891595 4.837303 5.416245 13.710329 3.858174 21 C 6.093540 2.206034 1.326352 12.337219 3.638260 22 C 2.316462 6.522311 7.963847 7.769802 4.853360 23 C 7.437790 5.489658 5.648227 14.605177 4.341333 24 C 2.466678 6.775242 8.643535 5.395222 5.612866 25 C 6.450568 1.323872 1.358061 11.807336 4.186703 26 C 3.754662 7.954018 9.705423 4.829182 6.898903 27 C 2.857206 6.597951 8.650615 4.830527 5.693784 28 C 4.895050 8.823093 10.639921 3.506886 8.008323 29 C 4.243569 7.618189 9.683994 3.506848 6.992885 30 C 5.097978 8.678813 10.636213 2.584970 8.056210 31 C 6.492920 9.814166 11.776809 1.157044 9.376978 32 H 3.327761 5.025313 6.163835 10.957285 2.149344 33 H 2.990861 2.743927 4.154992 9.520440 2.165406 34 H 4.094081 3.318791 3.924579 11.165844 2.198470 35 H 2.846344 5.368466 7.252534 9.398070 2.862255 36 H 4.090877 5.601677 7.085234 11.132039 2.793389 37 H 3.257911 6.450221 8.052996 10.161686 3.518214 38 H 3.839908 1.969293 4.100245 9.825213 1.956571 39 H 5.352578 3.635752 5.052048 11.682113 2.729274 40 H 7.613602 6.169541 5.945967 15.137298 4.740251 41 H 7.633690 5.406640 6.000565 14.134509 4.724284 42 H 6.441725 3.234904 2.151999 12.935182 4.038058 43 H 3.358844 7.375889 8.694816 7.733778 5.868438 44 H 7.156451 2.103875 2.153586 11.974118 5.026313 45 H 4.111366 8.354027 9.946198 5.627101 7.179165 46 H 2.489379 5.864109 8.006001 5.642727 4.926392 47 H 5.856004 9.766668 11.503867 3.492479 8.980631 48 H 4.871937 7.760800 9.891790 3.492557 7.323304 11 12 13 14 15 11 C 0.000000 12 C 2.563010 0.000000 13 C 2.542614 2.549965 0.000000 14 C 1.539143 3.932265 3.092552 0.000000 15 C 1.512469 2.931504 3.901780 2.502213 0.000000 16 C 3.175346 3.132816 1.395762 3.833542 4.513265 17 C 3.589859 3.659821 1.399117 3.655625 4.952454 18 C 3.694710 4.495834 5.963888 4.306424 2.230734 19 C 4.454318 4.437409 2.456071 4.849558 5.849136 20 C 4.763695 4.830966 2.446683 4.703968 6.202886 21 C 4.950546 2.544398 3.696428 6.185758 5.468431 22 C 3.929682 4.621206 6.233076 4.777459 2.449284 23 C 5.083742 5.114091 2.797537 5.187795 6.549997 24 C 4.966445 5.627157 7.115900 5.366303 3.598106 25 C 5.705154 3.501315 4.341671 6.659767 6.191626 26 C 6.193013 6.765424 8.407401 6.635568 4.742545 27 C 5.263910 5.891263 7.155568 5.433674 4.147634 28 C 7.391130 7.900896 9.524325 7.719201 5.994131 29 C 6.629277 7.164308 8.435343 6.709668 5.534306 30 C 7.586051 8.082435 9.544046 7.758286 6.332751 31 C 8.961770 9.406306 10.848996 9.066715 7.743195 32 H 1.091157 2.836848 2.645464 2.146038 2.103889 33 H 2.801198 1.090212 3.483172 4.166475 2.590501 34 H 2.789893 1.087572 2.844030 4.266456 3.153357 35 H 2.178963 4.223473 3.566623 1.089186 2.776916 36 H 2.179250 4.270556 2.723123 1.091353 3.455024 37 H 2.165853 4.721847 4.030720 1.091911 2.718147 38 H 3.241210 2.429378 2.770721 3.812608 3.780276 39 H 3.788835 3.894866 2.135683 3.682542 4.994112 40 H 5.160986 5.121068 3.429900 5.619355 6.483042 41 H 5.644257 5.733649 3.428704 5.408799 7.058811 42 H 5.138609 2.882405 3.986440 6.456368 5.652449 43 H 4.960364 5.495654 7.229404 5.813851 3.506552 44 H 6.556711 4.484401 5.148584 7.384741 7.029718 45 H 6.371345 6.933671 8.660671 6.931229 4.867900 46 H 4.627387 5.300964 6.326339 4.692478 3.753201 47 H 8.323492 8.797787 10.500392 8.686015 6.884880 48 H 7.095045 7.596439 8.692989 7.044524 6.164540 16 17 18 19 20 16 C 0.000000 17 C 2.368789 0.000000 18 C 6.686369 6.886699 0.000000 19 C 1.385053 2.784774 8.043274 0.000000 20 C 2.755953 1.393077 8.217296 2.425561 0.000000 21 C 3.860280 4.378920 6.863583 4.639253 5.085320 22 C 6.688655 7.345632 1.372810 8.036157 8.606179 23 C 2.362156 2.383171 8.695746 1.384695 1.383677 24 C 7.974395 7.887149 1.474020 9.325184 9.252486 25 C 5.021483 4.468989 7.299859 5.720691 5.227249 26 C 9.180904 9.243482 2.512993 10.544342 10.604381 27 C 8.200428 7.697782 2.493380 9.505712 9.068623 28 C 10.388258 10.255181 3.785153 11.746129 11.630449 29 C 9.529702 8.880983 3.773279 10.819991 10.243348 30 C 10.552535 10.100040 4.284184 11.879193 11.473979 31 C 11.903036 11.326791 5.712099 13.217068 12.692924 32 H 2.755762 3.867195 4.310844 3.983237 4.834769 33 H 4.160495 4.514072 3.670429 5.495396 5.774185 34 H 2.920864 4.137623 4.826464 4.197428 5.137155 35 H 4.569381 3.868534 4.149017 5.583300 5.010004 36 H 3.366083 3.038366 5.374009 4.145219 3.871456 37 H 4.544241 4.657149 4.298621 5.502763 5.596680 38 H 4.063397 2.940742 4.997285 5.124882 4.265275 39 H 3.351145 1.081218 6.701047 3.865956 2.141063 40 H 2.152844 3.866457 8.683854 1.081743 3.410234 41 H 3.838153 2.163904 8.987475 3.400597 1.082253 42 H 3.778666 4.849371 7.134098 4.483658 5.433269 43 H 7.600584 8.380384 2.217322 8.936004 9.626670 44 H 5.914902 5.039195 8.004509 6.517068 5.711053 45 H 9.289473 9.618488 2.743005 10.652861 10.951948 46 H 7.456647 6.753109 2.688787 8.718622 8.113220 47 H 11.309973 11.278089 4.655775 12.675456 12.651320 48 H 9.878390 8.975229 4.638705 11.117480 10.307466 21 22 23 24 25 21 C 0.000000 22 C 6.903754 0.000000 23 C 5.173659 8.877945 0.000000 24 C 7.863973 2.539826 9.868330 0.000000 25 C 2.101867 7.701460 5.783104 7.999979 0.000000 26 C 8.913462 3.024560 11.164246 1.405649 9.124959 27 C 8.034162 3.783370 9.859861 1.404755 7.814681 28 C 9.956998 4.408454 12.285394 2.429740 9.956650 29 C 9.175808 4.963762 11.108451 2.430077 8.766632 30 C 10.082536 5.222498 12.267579 2.810255 9.799271 31 C 11.310728 6.626047 13.547715 4.238180 10.878629 32 H 5.001414 4.211698 4.849998 5.696770 6.107040 33 H 3.196369 3.863036 6.152866 4.706596 3.874939 34 H 2.649720 4.640912 5.129152 6.096315 4.152519 35 H 6.469047 4.914074 5.735479 4.960761 6.613677 36 H 6.226610 5.796133 4.328713 6.435575 6.693777 37 H 7.058424 4.632311 5.941660 5.363170 7.668393 38 H 3.716082 5.723745 5.167889 5.702748 3.195599 39 H 4.746027 7.349828 3.363698 7.535287 4.391941 40 H 5.152461 8.526146 2.161080 10.028209 6.466397 41 H 5.863053 9.479299 2.144746 9.928809 5.691864 42 H 1.078901 6.969469 5.248575 8.248514 3.158421 43 H 7.632088 1.078172 9.842083 2.946584 8.498539 44 H 3.144817 8.518893 6.396256 8.564464 1.079295 45 H 9.063918 2.725622 11.389646 2.165016 9.502085 46 H 7.434252 4.058317 8.973198 2.149813 7.104067 47 H 10.807513 5.062407 13.266145 3.409705 10.869174 48 H 9.500810 5.904006 11.276437 3.410225 8.865180 26 27 28 29 30 26 C 0.000000 27 C 2.414954 0.000000 28 C 1.385548 2.790068 0.000000 29 C 2.789920 1.387164 2.427411 0.000000 30 C 2.415027 2.415058 1.404546 1.402836 0.000000 31 C 3.720376 3.721252 2.454528 2.453910 1.427926 32 H 6.810455 6.169077 8.084194 7.550330 8.415297 33 H 5.794116 5.019627 6.901514 6.263700 7.111014 34 H 7.124997 6.564802 8.349168 7.875719 8.688429 35 H 6.293277 4.771775 7.243129 5.962535 7.107646 36 H 7.719896 6.434154 8.791107 7.681649 8.781380 37 H 6.511836 5.580664 7.616914 6.834588 7.764540 38 H 7.034166 5.369565 7.900663 6.456446 7.654949 39 H 8.923841 7.166709 9.829640 8.259770 9.540201 40 H 11.186425 10.317611 12.435933 11.657999 12.659618 41 H 11.307481 9.616088 12.263283 10.716467 12.000713 42 H 9.228179 8.579354 10.350495 9.775193 10.606561 43 H 2.914506 4.322968 4.248746 5.320661 5.296752 44 H 9.688248 8.230629 10.409551 9.062766 10.127775 45 H 1.082553 3.403389 2.127598 3.872340 3.388125 46 H 3.394168 1.081426 3.871482 2.141886 3.395598 47 H 2.144455 3.872794 1.082730 3.409014 2.159646 48 H 3.872798 2.146289 3.409203 1.082880 2.157871 31 32 33 34 35 31 C 0.000000 32 H 9.816662 0.000000 33 H 8.429246 3.259964 0.000000 34 H 10.050348 2.639239 1.772056 0.000000 35 H 8.351478 3.059126 4.294589 4.782916 0.000000 36 H 10.065535 2.490051 4.737017 4.558293 1.773221 37 H 9.075796 2.465074 4.861840 4.901699 1.771022 38 H 8.826261 4.056207 2.616469 3.478896 3.520069 39 H 10.699169 4.332146 4.559353 4.598573 3.579647 40 H 14.023481 4.506971 6.170894 4.678982 6.448610 41 H 13.159367 5.810483 6.624711 6.132738 5.566882 42 H 11.879954 4.962998 3.581054 2.551198 6.895831 43 H 6.629181 5.140515 4.702129 5.417799 5.968037 44 H 11.111521 7.041691 4.769770 5.203777 7.219924 45 H 4.580164 6.833107 5.983127 7.132338 6.749183 46 H 4.593102 5.621586 4.543570 6.074961 3.926876 47 H 2.678419 8.952939 7.781801 9.179328 8.256963 48 H 2.677593 8.084267 6.756387 8.403660 6.180426 36 37 38 39 40 36 H 0.000000 37 H 1.768146 0.000000 38 H 4.029091 4.842287 0.000000 39 H 3.206089 4.741024 2.453164 0.000000 40 H 4.940976 6.141559 6.101759 4.947638 0.000000 41 H 4.540165 6.302284 4.806766 2.486065 4.298525 42 H 6.479488 7.228887 4.540845 5.394745 4.783577 43 H 6.825716 5.589202 6.717646 8.407485 9.356841 44 H 7.393019 8.424473 3.724892 4.800111 7.297444 45 H 8.015946 6.715774 7.546554 9.410778 11.205575 46 H 5.624243 4.986964 4.469498 6.162510 9.584804 47 H 9.767521 8.522737 8.925595 10.880780 13.325888 48 H 7.937605 7.252861 6.548413 8.247717 12.013887 41 42 43 44 45 41 H 0.000000 42 H 6.300688 0.000000 43 H 10.519608 7.625326 0.000000 44 H 5.995350 4.172288 9.316948 0.000000 45 H 11.725837 9.256654 2.252323 10.146793 0.000000 46 H 8.611931 8.045252 4.803307 7.494235 4.298693 47 H 13.306848 11.152705 4.691800 11.329283 2.447142 48 H 10.678554 10.189149 6.340572 9.044739 4.955198 46 47 48 46 H 0.000000 47 H 4.954208 0.000000 48 H 2.469831 4.304816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702242 0.0615897 0.0586327 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9524733556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.000067 0.000016 0.000037 Rot= 1.000000 -0.000043 -0.000002 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2333 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1640 721. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541622 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023527 0.000001002 0.000011915 2 9 0.000001996 -0.000007114 0.000010101 3 9 -0.000019792 -0.000000322 -0.000004090 4 8 -0.000039948 0.000001004 0.000006082 5 7 -0.000016275 0.000043743 0.000009380 6 7 -0.000004955 0.000015660 -0.000003508 7 7 -0.000005246 0.000017335 0.000018615 8 7 -0.000027148 0.000014911 0.000008070 9 7 0.000022220 -0.000013103 -0.000013389 10 6 0.000005373 -0.000030307 -0.000007010 11 6 -0.000000181 0.000030669 0.000010933 12 6 -0.000010304 -0.000024003 -0.000017543 13 6 0.000016152 0.000001023 0.000033751 14 6 -0.000003623 0.000014813 0.000021726 15 6 -0.000010773 -0.000003589 -0.000039960 16 6 0.000028121 0.000008829 -0.000033164 17 6 0.000006034 0.000003852 0.000002195 18 6 0.000042881 0.000013587 0.000005144 19 6 -0.000039613 0.000002345 -0.000033031 20 6 0.000004551 0.000006460 -0.000009868 21 6 0.000031281 -0.000032698 0.000011646 22 6 -0.000026269 -0.000017176 -0.000014948 23 6 0.000017945 -0.000011686 0.000045225 24 6 -0.000031047 -0.000009355 -0.000012075 25 6 0.000033486 -0.000023655 -0.000036674 26 6 -0.000016650 0.000007526 -0.000004165 27 6 -0.000002019 -0.000024111 0.000050325 28 6 0.000013498 0.000005764 -0.000027900 29 6 0.000008304 0.000006417 -0.000017208 30 6 0.000015168 -0.000019190 0.000013041 31 6 -0.000022803 0.000037419 0.000008571 32 1 -0.000004182 -0.000009175 -0.000000295 33 1 0.000000116 0.000011763 0.000008947 34 1 0.000006952 -0.000009731 0.000001501 35 1 0.000000296 -0.000001408 -0.000006936 36 1 -0.000007003 0.000000567 -0.000005519 37 1 0.000006864 -0.000005842 -0.000007642 38 1 0.000011920 -0.000001178 0.000010753 39 1 -0.000006576 0.000000215 -0.000007338 40 1 0.000006198 -0.000000841 0.000002971 41 1 0.000005985 0.000003928 0.000003940 42 1 0.000002590 -0.000008739 0.000006229 43 1 -0.000007914 -0.000006682 0.000001919 44 1 -0.000002284 0.000004913 0.000005264 45 1 0.000003942 0.000003822 -0.000000314 46 1 -0.000006584 0.000005075 -0.000008405 47 1 -0.000005391 -0.000001091 -0.000005181 48 1 0.000001180 -0.000001645 0.000007920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050325 RMS 0.000016937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037213 RMS 0.000009742 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.68D-07 DEPred=-2.03D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 7.03D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00251 0.00309 0.00619 0.00725 Eigenvalues --- 0.00854 0.00894 0.01219 0.01484 0.01522 Eigenvalues --- 0.01622 0.01662 0.01757 0.01926 0.02037 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02146 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02289 Eigenvalues --- 0.02355 0.02382 0.02472 0.02496 0.02910 Eigenvalues --- 0.03625 0.03997 0.04736 0.04892 0.05129 Eigenvalues --- 0.05383 0.05489 0.05564 0.05645 0.05954 Eigenvalues --- 0.07095 0.07748 0.08471 0.09480 0.13133 Eigenvalues --- 0.15146 0.15746 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16027 0.16085 0.16152 0.16905 Eigenvalues --- 0.17653 0.18738 0.19325 0.21049 0.22022 Eigenvalues --- 0.22455 0.22813 0.23486 0.23649 0.23953 Eigenvalues --- 0.24173 0.24408 0.24723 0.24930 0.24988 Eigenvalues --- 0.24997 0.25052 0.25276 0.25693 0.25952 Eigenvalues --- 0.26741 0.27015 0.27712 0.28586 0.29975 Eigenvalues --- 0.30803 0.31250 0.32328 0.33119 0.34572 Eigenvalues --- 0.34689 0.34748 0.34851 0.35030 0.35247 Eigenvalues --- 0.35446 0.35632 0.35641 0.35655 0.35733 Eigenvalues --- 0.35789 0.35815 0.35994 0.36107 0.36272 Eigenvalues --- 0.36351 0.38250 0.40859 0.41035 0.41440 Eigenvalues --- 0.42164 0.42686 0.43927 0.45030 0.45603 Eigenvalues --- 0.45767 0.46456 0.46996 0.47278 0.47489 Eigenvalues --- 0.47563 0.48143 0.48562 0.49745 0.50743 Eigenvalues --- 0.51194 0.52879 0.53387 0.54233 0.60838 Eigenvalues --- 0.62785 0.65347 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.40621613D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17616 0.40731 -0.32712 -0.24468 -0.18306 RFO-DIIS coefs: 0.08595 0.08817 0.02143 -0.02380 -0.00036 Iteration 1 RMS(Cart)= 0.00090943 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33013 0.00001 0.00030 -0.00016 0.00014 3.33027 R2 3.25331 -0.00003 0.00003 -0.00007 -0.00004 3.25327 R3 2.57891 0.00001 0.00008 -0.00004 0.00004 2.57895 R4 2.56450 0.00002 -0.00031 0.00020 -0.00010 2.56439 R5 2.68196 -0.00003 -0.00016 0.00007 -0.00010 2.68186 R6 1.84172 -0.00001 -0.00004 0.00002 -0.00002 1.84170 R7 2.57241 -0.00000 -0.00016 0.00011 -0.00004 2.57236 R8 2.75880 0.00001 -0.00009 0.00009 -0.00000 2.75880 R9 2.54211 -0.00003 0.00022 -0.00018 0.00004 2.54215 R10 2.45211 0.00001 -0.00009 0.00007 -0.00002 2.45209 R11 2.61374 0.00002 0.00002 0.00002 0.00004 2.61378 R12 2.50176 -0.00003 0.00003 -0.00005 -0.00002 2.50174 R13 2.50644 0.00003 -0.00017 0.00016 -0.00001 2.50643 R14 2.56636 0.00003 0.00000 0.00004 0.00004 2.56641 R15 2.18650 0.00002 0.00002 0.00000 0.00002 2.18652 R16 2.97166 -0.00003 0.00009 -0.00009 0.00000 2.97166 R17 2.93637 -0.00001 0.00000 -0.00001 -0.00000 2.93636 R18 2.91755 -0.00002 0.00009 -0.00013 -0.00004 2.91751 R19 2.90856 -0.00001 0.00001 -0.00004 -0.00002 2.90854 R20 2.85815 -0.00001 -0.00005 0.00002 -0.00003 2.85813 R21 2.06199 0.00001 -0.00005 0.00003 -0.00002 2.06197 R22 2.06020 0.00000 0.00001 -0.00000 0.00000 2.06021 R23 2.05521 0.00000 -0.00001 0.00001 -0.00000 2.05521 R24 2.63761 -0.00002 -0.00007 0.00001 -0.00006 2.63755 R25 2.64395 0.00000 0.00009 -0.00005 0.00004 2.64399 R26 2.05826 0.00000 0.00002 -0.00001 0.00001 2.05827 R27 2.06236 0.00001 -0.00005 0.00004 -0.00001 2.06235 R28 2.06341 0.00001 -0.00002 0.00002 0.00001 2.06342 R29 2.61737 0.00002 -0.00007 0.00006 -0.00000 2.61737 R30 2.63253 -0.00000 -0.00009 0.00005 -0.00004 2.63249 R31 2.04321 0.00000 -0.00001 0.00001 -0.00000 2.04321 R32 2.59424 0.00000 -0.00003 0.00001 -0.00002 2.59422 R33 2.78549 -0.00002 0.00005 -0.00007 -0.00001 2.78548 R34 2.61669 -0.00003 0.00010 -0.00009 0.00001 2.61670 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61477 0.00002 0.00008 -0.00003 0.00005 2.61483 R37 2.04516 -0.00000 0.00003 -0.00002 0.00001 2.04517 R38 2.03883 0.00000 -0.00004 0.00003 -0.00001 2.03882 R39 2.03745 -0.00000 -0.00001 0.00000 -0.00001 2.03744 R40 2.65629 -0.00000 0.00003 -0.00001 0.00002 2.65631 R41 2.65460 -0.00003 0.00008 -0.00008 -0.00000 2.65460 R42 2.03957 0.00000 -0.00004 0.00003 -0.00000 2.03957 R43 2.61831 0.00002 0.00000 0.00002 0.00003 2.61833 R44 2.04573 -0.00000 -0.00004 0.00002 -0.00002 2.04571 R45 2.62136 0.00002 -0.00005 0.00005 -0.00000 2.62136 R46 2.04360 0.00001 -0.00002 0.00002 0.00000 2.04360 R47 2.65421 -0.00002 0.00003 -0.00004 -0.00001 2.65420 R48 2.04606 -0.00001 -0.00001 -0.00001 -0.00001 2.04605 R49 2.65098 -0.00000 0.00003 -0.00001 0.00001 2.65099 R50 2.04635 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R51 2.69839 0.00001 -0.00005 0.00003 -0.00002 2.69837 A1 1.55921 0.00000 -0.00011 0.00008 -0.00003 1.55918 A2 1.88848 -0.00000 -0.00001 0.00000 -0.00001 1.88847 A3 2.10573 -0.00002 -0.00002 0.00005 0.00003 2.10577 A4 1.90575 0.00001 -0.00000 -0.00001 -0.00001 1.90574 A5 2.27169 0.00000 0.00002 -0.00004 -0.00002 2.27167 A6 1.96522 -0.00000 0.00001 -0.00000 0.00000 1.96522 A7 1.79808 0.00001 -0.00019 0.00021 0.00002 1.79810 A8 1.79880 -0.00001 -0.00026 0.00024 -0.00002 1.79879 A9 1.87113 0.00001 -0.00008 0.00010 0.00002 1.87115 A10 1.90199 -0.00000 0.00013 -0.00007 0.00005 1.90204 A11 1.92529 -0.00001 0.00022 -0.00023 -0.00001 1.92528 A12 1.92209 -0.00000 -0.00027 0.00021 -0.00006 1.92203 A13 1.90841 0.00000 -0.00001 0.00002 0.00002 1.90843 A14 1.93391 0.00001 0.00000 -0.00002 -0.00002 1.93390 A15 1.94995 -0.00000 0.00006 -0.00005 0.00001 1.94995 A16 1.98263 -0.00001 -0.00014 0.00012 -0.00002 1.98262 A17 1.85317 0.00001 -0.00015 0.00011 -0.00005 1.85312 A18 1.92264 0.00001 -0.00015 0.00012 -0.00003 1.92261 A19 1.88744 -0.00000 0.00024 -0.00021 0.00003 1.88747 A20 1.86216 -0.00000 0.00017 -0.00011 0.00006 1.86223 A21 1.96102 -0.00001 -0.00007 0.00003 -0.00004 1.96099 A22 1.88635 -0.00001 0.00014 -0.00015 -0.00001 1.88634 A23 1.87163 0.00002 -0.00005 0.00008 0.00004 1.87166 A24 1.89708 0.00002 -0.00014 0.00016 0.00002 1.89710 A25 1.94517 -0.00001 0.00007 -0.00008 -0.00001 1.94516 A26 1.90097 -0.00000 0.00005 -0.00005 -0.00000 1.90096 A27 2.15114 0.00002 0.00012 -0.00004 0.00008 2.15123 A28 2.10931 -0.00001 -0.00006 0.00001 -0.00005 2.10927 A29 2.02269 -0.00001 -0.00007 0.00003 -0.00004 2.02265 A30 1.93446 0.00001 0.00002 0.00001 0.00003 1.93449 A31 1.93260 -0.00000 0.00004 -0.00004 0.00001 1.93260 A32 1.91356 0.00001 -0.00012 0.00010 -0.00002 1.91355 A33 1.89927 -0.00000 0.00005 -0.00005 -0.00000 1.89927 A34 1.89510 -0.00001 0.00002 -0.00004 -0.00002 1.89508 A35 1.88784 -0.00000 -0.00002 0.00001 -0.00000 1.88783 A36 1.97708 -0.00000 0.00002 -0.00003 -0.00001 1.97707 A37 2.10104 -0.00002 0.00007 -0.00010 -0.00003 2.10101 A38 2.20437 0.00003 -0.00010 0.00014 0.00004 2.20441 A39 2.08510 -0.00000 -0.00001 0.00000 -0.00001 2.08509 A40 2.03273 -0.00001 -0.00004 0.00001 -0.00003 2.03270 A41 2.16536 0.00001 0.00005 -0.00002 0.00003 2.16539 A42 2.13608 0.00000 0.00003 -0.00002 0.00001 2.13609 A43 2.06481 0.00001 -0.00004 0.00008 0.00004 2.06485 A44 2.08226 -0.00001 0.00001 -0.00006 -0.00005 2.08221 A45 1.99653 -0.00001 -0.00001 -0.00001 -0.00002 1.99651 A46 2.08309 -0.00001 -0.00001 -0.00001 -0.00002 2.08308 A47 2.20357 0.00002 0.00002 0.00002 0.00003 2.20360 A48 2.04281 0.00000 0.00008 -0.00004 0.00003 2.04284 A49 2.11296 -0.00001 0.00002 -0.00003 -0.00001 2.11295 A50 2.12742 0.00001 -0.00010 0.00008 -0.00002 2.12740 A51 2.06372 0.00000 0.00007 -0.00004 0.00004 2.06376 A52 2.11865 -0.00001 0.00004 -0.00006 -0.00001 2.11864 A53 2.10081 0.00000 -0.00012 0.00009 -0.00003 2.10079 A54 1.92583 -0.00001 0.00014 -0.00014 0.00001 1.92583 A55 2.14712 -0.00000 -0.00008 0.00002 -0.00005 2.14707 A56 2.21022 0.00001 -0.00007 0.00011 0.00004 2.21027 A57 1.92669 0.00001 0.00009 -0.00003 0.00006 1.92675 A58 2.10218 -0.00002 -0.00008 -0.00001 -0.00009 2.10210 A59 2.25431 0.00000 -0.00000 0.00004 0.00003 2.25434 A60 2.06544 0.00000 0.00010 -0.00005 0.00005 2.06550 A61 2.08203 0.00000 0.00006 -0.00004 0.00003 2.08206 A62 2.13571 -0.00001 -0.00016 0.00008 -0.00008 2.13563 A63 2.12096 0.00002 0.00001 0.00004 0.00005 2.12102 A64 2.09446 -0.00001 -0.00005 0.00002 -0.00003 2.09443 A65 2.06776 -0.00001 0.00003 -0.00006 -0.00002 2.06774 A66 1.99630 -0.00001 0.00030 -0.00031 -0.00000 1.99630 A67 2.12700 0.00001 -0.00019 0.00018 -0.00000 2.12700 A68 2.15987 0.00000 -0.00012 0.00012 0.00001 2.15988 A69 2.11241 0.00001 -0.00001 0.00002 0.00001 2.11242 A70 2.10118 0.00000 0.00006 -0.00002 0.00004 2.10121 A71 2.06958 -0.00001 -0.00004 -0.00000 -0.00005 2.06953 A72 2.11199 0.00001 -0.00001 0.00004 0.00003 2.11202 A73 2.07916 -0.00000 -0.00005 0.00003 -0.00002 2.07914 A74 2.09203 -0.00001 0.00006 -0.00007 -0.00001 2.09202 A75 2.09256 0.00001 -0.00005 0.00004 -0.00001 2.09255 A76 2.09689 -0.00000 0.00003 -0.00003 -0.00001 2.09688 A77 2.09374 -0.00000 0.00003 -0.00001 0.00001 2.09375 A78 2.09273 0.00000 -0.00004 0.00002 -0.00002 2.09271 A79 2.09731 0.00000 0.00003 -0.00001 0.00002 2.09732 A80 2.09315 -0.00000 0.00001 -0.00001 0.00000 2.09315 A81 2.08892 -0.00001 0.00008 -0.00007 0.00001 2.08893 A82 2.09652 0.00001 -0.00006 0.00006 -0.00000 2.09652 A83 2.09774 0.00000 -0.00002 0.00002 -0.00001 2.09774 A84 3.14136 -0.00001 -0.00037 0.00019 -0.00018 3.14118 A85 3.14054 0.00004 0.00007 0.00063 0.00070 3.14124 D1 0.00904 -0.00000 0.00010 -0.00020 -0.00011 0.00893 D2 3.11295 0.00000 -0.00004 0.00006 0.00001 3.11296 D3 -0.00580 0.00000 -0.00015 0.00027 0.00012 -0.00568 D4 3.13256 0.00000 0.00004 0.00009 0.00013 3.13269 D5 -2.77905 0.00001 0.00023 -0.00003 0.00020 -2.77885 D6 -0.69910 0.00001 -0.00007 0.00023 0.00017 -0.69893 D7 1.42768 0.00001 0.00016 0.00001 0.00017 1.42785 D8 -3.14058 -0.00001 0.00026 -0.00027 -0.00001 -3.14059 D9 -0.00345 -0.00001 -0.00014 -0.00003 -0.00017 -0.00362 D10 -1.00529 -0.00000 0.00014 0.00001 0.00015 -1.00514 D11 1.08779 0.00000 0.00002 0.00013 0.00015 1.08793 D12 3.13474 -0.00000 0.00013 0.00003 0.00016 3.13489 D13 2.14182 -0.00001 0.00064 -0.00029 0.00034 2.14216 D14 -2.04829 0.00000 0.00052 -0.00017 0.00034 -2.04795 D15 -0.00134 -0.00000 0.00062 -0.00027 0.00035 -0.00099 D16 -0.00016 0.00001 0.00023 -0.00008 0.00014 -0.00001 D17 -3.13681 0.00000 0.00016 -0.00013 0.00003 -3.13678 D18 3.13641 0.00001 -0.00023 0.00019 -0.00003 3.13638 D19 -0.00024 0.00000 -0.00029 0.00014 -0.00014 -0.00038 D20 -0.00962 0.00000 -0.00001 0.00007 0.00006 -0.00956 D21 -3.11087 -0.00000 0.00013 -0.00020 -0.00006 -3.11094 D22 0.00511 0.00000 -0.00012 0.00015 0.00003 0.00514 D23 -3.13420 -0.00000 -0.00000 -0.00004 -0.00004 -3.13424 D24 0.00605 0.00000 0.00002 0.00013 0.00015 0.00620 D25 -3.13857 0.00000 0.00011 -0.00007 0.00004 -3.13853 D26 0.00360 -0.00000 -0.00020 0.00015 -0.00005 0.00355 D27 3.14003 0.00000 -0.00014 0.00020 0.00006 3.14009 D28 -0.00618 0.00000 0.00011 -0.00017 -0.00006 -0.00624 D29 3.13850 0.00000 0.00002 0.00003 0.00005 3.13855 D30 -0.92228 -0.00000 0.00014 0.00003 0.00017 -0.92211 D31 1.26586 0.00000 -0.00013 0.00025 0.00012 1.26597 D32 -2.97626 0.00000 -0.00009 0.00025 0.00015 -2.97610 D33 -2.98924 0.00000 0.00018 -0.00005 0.00013 -2.98912 D34 -0.80110 0.00001 -0.00009 0.00017 0.00007 -0.80103 D35 1.23997 0.00001 -0.00005 0.00016 0.00011 1.24008 D36 1.16503 -0.00001 0.00035 -0.00017 0.00018 1.16521 D37 -2.93002 -0.00000 0.00008 0.00005 0.00013 -2.92989 D38 -0.88895 -0.00000 0.00012 0.00004 0.00016 -0.88879 D39 1.14196 -0.00002 0.00009 -0.00026 -0.00017 1.14179 D40 -0.94487 -0.00000 0.00005 -0.00020 -0.00015 -0.94503 D41 -3.04005 -0.00000 0.00003 -0.00019 -0.00016 -3.04021 D42 -3.09331 -0.00001 -0.00009 -0.00007 -0.00015 -3.09347 D43 1.10303 0.00000 -0.00013 -0.00000 -0.00013 1.10290 D44 -0.99215 -0.00000 -0.00015 0.00001 -0.00014 -0.99228 D45 -0.97958 -0.00001 -0.00027 0.00008 -0.00018 -0.97977 D46 -3.06642 0.00001 -0.00031 0.00015 -0.00016 -3.06658 D47 1.12159 0.00000 -0.00033 0.00016 -0.00017 1.12142 D48 -3.10367 0.00000 -0.00022 0.00008 -0.00014 -3.10380 D49 0.04798 0.00000 -0.00015 0.00005 -0.00011 0.04788 D50 1.12591 -0.00001 -0.00025 0.00008 -0.00017 1.12575 D51 -2.00562 -0.00000 -0.00018 0.00005 -0.00014 -2.00576 D52 -0.99588 -0.00001 0.00009 -0.00018 -0.00009 -0.99597 D53 2.15577 -0.00000 0.00015 -0.00021 -0.00006 2.15571 D54 1.12927 -0.00000 -0.00031 0.00000 -0.00031 1.12896 D55 -0.98033 -0.00000 -0.00041 0.00008 -0.00034 -0.98066 D56 -3.06204 -0.00000 -0.00034 0.00002 -0.00032 -3.06237 D57 -1.09166 0.00000 -0.00005 -0.00021 -0.00026 -1.09192 D58 3.08193 0.00000 -0.00016 -0.00014 -0.00029 3.08164 D59 1.00022 0.00000 -0.00009 -0.00019 -0.00028 0.99994 D60 -3.12063 -0.00000 -0.00031 -0.00003 -0.00034 -3.12097 D61 1.05296 0.00000 -0.00042 0.00005 -0.00037 1.05259 D62 -1.02876 -0.00000 -0.00035 -0.00001 -0.00036 -1.02911 D63 1.91999 0.00000 0.00001 -0.00001 0.00000 1.91999 D64 -1.26456 0.00001 -0.00014 0.00028 0.00014 -1.26442 D65 -2.16056 -0.00000 -0.00014 0.00012 -0.00003 -2.16059 D66 0.93808 0.00000 -0.00030 0.00040 0.00011 0.93818 D67 -0.11582 -0.00000 0.00016 -0.00013 0.00003 -0.11579 D68 2.98282 0.00000 0.00001 0.00015 0.00016 2.98298 D69 0.00690 -0.00000 0.00001 -0.00001 -0.00001 0.00689 D70 -3.13513 -0.00000 0.00011 -0.00010 0.00001 -3.13512 D71 3.13890 -0.00000 -0.00005 0.00002 -0.00004 3.13886 D72 -0.00313 -0.00000 0.00005 -0.00007 -0.00002 -0.00315 D73 3.13517 0.00000 -0.00004 0.00005 0.00001 3.13518 D74 0.00272 0.00000 -0.00004 0.00006 0.00002 0.00274 D75 0.00293 0.00000 0.00002 0.00002 0.00004 0.00297 D76 -3.12953 0.00000 0.00002 0.00003 0.00005 -3.12948 D77 -3.14057 0.00000 0.00002 -0.00000 0.00002 -3.14055 D78 0.00153 0.00000 0.00005 -0.00003 0.00001 0.00154 D79 0.00145 0.00000 -0.00008 0.00008 0.00000 0.00145 D80 -3.13964 0.00000 -0.00005 0.00005 -0.00000 -3.13964 D81 -0.00113 -0.00000 -0.00005 0.00001 -0.00004 -0.00116 D82 -3.14021 -0.00000 0.00004 -0.00004 -0.00000 -3.14021 D83 3.13124 -0.00000 -0.00004 -0.00000 -0.00005 3.13119 D84 -0.00784 -0.00000 0.00004 -0.00005 -0.00001 -0.00786 D85 0.00185 -0.00000 0.00019 -0.00030 -0.00011 0.00174 D86 -3.13614 -0.00000 -0.00003 -0.00009 -0.00013 -3.13627 D87 3.14098 -0.00000 0.00006 -0.00009 -0.00003 3.14094 D88 0.00298 -0.00000 -0.00016 0.00011 -0.00005 0.00293 D89 -3.03957 -0.00001 -0.00135 -0.00019 -0.00154 -3.04111 D90 0.10309 -0.00001 -0.00147 -0.00010 -0.00157 0.10152 D91 0.10461 -0.00001 -0.00122 -0.00041 -0.00162 0.10298 D92 -3.03592 -0.00001 -0.00134 -0.00031 -0.00165 -3.03758 D93 -3.14147 0.00000 -0.00010 0.00009 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00005 -0.00005 -0.00000 0.00059 D95 -0.00038 0.00000 -0.00013 0.00012 -0.00001 -0.00039 D96 -3.14151 0.00000 0.00002 -0.00001 0.00000 -3.14150 D97 3.14133 -0.00000 0.00016 -0.00014 0.00003 3.14135 D98 -0.00073 0.00000 0.00001 0.00000 0.00002 -0.00072 D99 -0.00275 -0.00000 0.00008 -0.00008 -0.00001 -0.00276 D100 3.13838 0.00000 -0.00007 0.00005 -0.00002 3.13836 D101 -3.13639 -0.00000 -0.00014 0.00004 -0.00010 -3.13648 D102 0.01175 -0.00000 -0.00020 0.00001 -0.00019 0.01157 D103 0.00416 -0.00000 -0.00002 -0.00005 -0.00007 0.00409 D104 -3.13089 -0.00000 -0.00008 -0.00008 -0.00016 -3.13105 D105 3.13734 0.00000 0.00011 -0.00003 0.00008 3.13742 D106 -0.00290 0.00000 0.00009 -0.00002 0.00007 -0.00283 D107 -0.00322 0.00000 -0.00001 0.00006 0.00005 -0.00317 D108 3.13972 0.00000 -0.00003 0.00007 0.00005 3.13977 D109 -0.00231 0.00000 0.00003 0.00001 0.00004 -0.00227 D110 -3.14046 -0.00000 -0.00000 -0.00001 -0.00001 -3.14048 D111 3.13285 0.00000 0.00009 0.00004 0.00013 3.13298 D112 -0.00530 0.00000 0.00006 0.00002 0.00008 -0.00523 D113 0.00045 -0.00000 0.00002 -0.00003 -0.00002 0.00044 D114 -3.13996 -0.00000 0.00000 -0.00002 -0.00002 -3.13998 D115 3.14069 -0.00000 0.00004 -0.00004 -0.00001 3.14068 D116 0.00028 -0.00000 0.00002 -0.00003 -0.00001 0.00027 D117 -0.00055 -0.00000 -0.00002 0.00001 -0.00000 -0.00055 D118 3.14148 -0.00000 -0.00001 -0.00003 -0.00003 3.14145 D119 3.13761 0.00000 0.00001 0.00004 0.00005 3.13766 D120 -0.00354 -0.00000 0.00002 -0.00000 0.00002 -0.00352 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14056 0.00000 -0.00002 0.00004 0.00002 -3.14054 D123 -3.14130 0.00000 0.00001 -0.00002 -0.00001 -3.14131 D124 -0.00015 0.00000 -0.00000 0.00002 0.00002 -0.00013 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005970 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-9.935854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750758 -1.696631 2.556891 2 9 0 -3.579635 -1.143725 1.751813 3 9 0 -7.060385 -1.208567 -1.393941 4 8 0 -0.920840 0.298184 -1.306826 5 7 0 -2.143379 2.082806 0.704529 6 7 0 1.562205 -1.011437 0.218319 7 7 0 -1.831562 2.806285 -0.405567 8 7 0 -3.454238 3.839753 0.769230 9 7 0 8.716731 0.913395 -1.614354 10 6 0 -1.589303 -0.201638 -0.159042 11 6 0 -0.887763 -1.552242 0.236647 12 6 0 -1.452335 0.830019 0.994818 13 6 0 -3.075188 -0.471870 -0.479483 14 6 0 -0.811154 -2.524575 -0.953993 15 6 0 0.483668 -1.366066 0.846596 16 6 0 -3.992244 -0.927085 0.469125 17 6 0 -3.577387 -0.278324 -1.770965 18 6 0 2.668945 -0.965089 1.046627 19 6 0 -5.326492 -1.181915 0.198547 20 6 0 -4.910080 -0.519285 -2.097265 21 6 0 -3.112138 2.717874 1.388548 22 6 0 2.414608 -1.304925 2.352157 23 6 0 -5.757815 -0.967328 -1.099645 24 6 0 3.974015 -0.569415 0.487210 25 6 0 -2.647111 3.845837 -0.322969 26 6 0 5.149502 -0.621241 1.256248 27 6 0 4.062960 -0.126747 -0.843002 28 6 0 6.370044 -0.241148 0.721843 29 6 0 5.279475 0.255313 -1.389213 30 6 0 6.444111 0.201656 -0.609013 31 6 0 7.699396 0.594701 -1.164639 32 1 0 -1.514174 -2.006084 1.006219 33 1 0 -0.395144 1.052736 1.140799 34 1 0 -1.862912 0.443443 1.924762 35 1 0 -0.176687 -2.122233 -1.742607 36 1 0 -1.805077 -2.712942 -1.363483 37 1 0 -0.393040 -3.477503 -0.623260 38 1 0 -1.099566 1.254087 -1.371047 39 1 0 -2.897764 0.062871 -2.539555 40 1 0 -5.995931 -1.532442 0.972597 41 1 0 -5.281092 -0.365277 -3.102208 42 1 0 -3.525152 2.339843 2.310791 43 1 0 3.092233 -1.344631 3.189829 44 1 0 -2.653975 4.625429 -1.069336 45 1 0 5.118277 -0.966752 2.281696 46 1 0 3.165424 -0.084325 -1.444764 47 1 0 7.266700 -0.287804 1.326921 48 1 0 5.332110 0.595833 -2.415802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439162 0.000000 3 F 8.767054 4.692078 0.000000 4 O 4.658523 4.301577 6.322334 0.000000 5 N 5.107976 3.683767 6.278030 2.953815 0.000000 6 N 2.568435 5.367274 8.774241 3.194791 4.852020 7 N 5.976686 4.828315 6.666071 2.816425 1.361236 8 N 7.178389 5.080969 6.570323 4.823984 2.193034 9 N 9.363132 12.913692 15.920700 9.662082 11.166321 10 C 3.884222 2.915530 5.698388 1.419180 2.504284 11 C 2.844140 3.115893 6.393606 2.409872 3.874153 12 C 3.698331 2.999019 6.427459 2.421343 1.459892 13 C 5.035619 2.384227 4.154607 2.432837 2.965892 14 C 3.930823 4.110063 6.401431 2.846839 5.074789 15 C 1.762305 4.168847 7.871312 3.062613 4.337773 16 C 5.238991 1.364723 3.600519 3.753506 3.540221 17 C 6.282895 3.627518 3.624745 2.757722 3.709364 18 C 2.548626 6.290783 10.033719 4.474501 5.706589 19 C 6.539089 2.337863 2.354382 4.885346 4.587660 20 C 7.422426 4.120123 2.365076 4.148143 4.719699 21 C 5.981208 3.906720 6.224776 4.233406 1.345246 22 C 1.721554 6.026388 10.189114 5.204165 5.913260 23 C 7.500910 3.592547 1.357017 5.004075 5.061868 24 C 3.992941 7.680279 11.211835 5.284969 6.671133 25 C 7.110419 5.483617 6.794922 4.066181 2.101851 26 C 4.711378 8.758790 12.507989 6.653100 7.797588 27 C 4.999449 8.134898 11.189400 5.023342 6.767246 28 C 6.087874 10.043485 13.630439 7.587053 8.824932 29 C 6.315939 9.503009 12.426388 6.201010 7.926048 30 C 6.785331 10.385520 13.600598 7.398565 8.888706 31 C 8.208749 11.778980 14.871298 8.626506 10.128597 32 H 2.762292 2.359174 6.095676 3.318414 4.148003 33 H 3.298095 3.916473 7.480898 2.614684 2.075500 34 H 3.436681 2.344388 6.384094 3.369237 2.062799 35 H 4.418933 4.974787 6.952816 2.569452 5.247733 36 H 4.788999 3.913638 5.466474 3.138784 5.233576 37 H 3.820097 4.608891 7.084879 3.873196 5.978607 38 H 5.249680 4.653225 6.449539 0.974587 2.466644 39 H 6.510094 4.509619 4.500711 2.341628 3.895294 40 H 6.932154 2.568417 2.615045 5.856920 5.289994 41 H 8.377417 5.202159 2.606760 4.761866 5.507231 42 H 5.885329 3.528551 6.230098 4.902853 2.134349 43 H 2.450922 6.828036 11.140248 6.246880 6.733177 44 H 8.044263 6.488365 7.318288 4.667463 3.142012 45 H 4.436629 8.715834 12.723545 7.137821 8.032366 46 H 4.944025 7.538983 10.287550 4.106446 6.123668 47 H 6.779020 10.888348 14.612196 8.620662 9.724029 48 H 7.139458 9.990710 12.564792 6.357500 8.235927 6 7 8 9 10 6 N 0.000000 7 N 5.146055 0.000000 8 N 7.000161 2.254170 0.000000 9 N 7.632228 10.784742 12.742744 0.000000 10 C 3.275695 3.027716 4.546704 10.467834 0.000000 11 C 2.509014 4.505547 5.995336 10.087213 1.572533 12 C 3.616817 2.451635 3.621740 10.498792 1.553856 13 C 4.720538 3.506902 4.504781 11.927121 1.543878 14 C 3.049056 5.455279 7.103525 10.150680 2.575558 15 C 1.297588 4.933225 6.527912 8.890193 2.581552 16 C 5.560749 4.401328 4.806481 13.009469 2.587468 17 C 5.559687 3.798293 4.840074 12.352734 2.560596 18 C 1.383154 6.048693 7.788249 6.869150 4.491010 19 C 6.890835 5.337155 5.389635 14.313945 3.880128 20 C 6.891635 4.837203 5.416409 13.710425 3.858130 21 C 6.093167 2.206024 1.326348 12.336762 3.638353 22 C 2.316461 6.522043 7.963462 7.769871 4.853315 23 C 7.437854 5.489750 5.648645 14.605290 4.341371 24 C 2.466680 6.774741 8.642872 5.395243 5.612790 25 C 6.450151 1.323863 1.358083 11.806938 4.186632 26 C 3.754763 7.952661 9.703710 4.829139 6.898594 27 C 2.857071 6.598440 8.651051 4.830575 5.693987 28 C 4.895119 8.821804 10.638257 3.506811 8.008041 29 C 4.243454 7.618520 9.684256 3.506920 6.993013 30 C 5.097948 8.678262 10.635441 2.584972 8.056107 31 C 6.492870 9.813585 11.775983 1.157056 9.376850 32 H 3.327795 5.025213 6.163912 10.957288 2.149303 33 H 2.990485 2.743989 4.154946 9.520323 2.165423 34 H 4.093904 3.318800 3.924601 11.165797 2.198461 35 H 2.846550 5.368107 7.252375 9.398105 2.862140 36 H 4.090942 5.601800 7.085620 11.132012 2.793543 37 H 3.257718 6.450017 8.053086 10.161210 3.518215 38 H 3.839755 1.969082 4.100113 9.825220 1.956511 39 H 5.352694 3.635521 5.051986 11.682289 2.729263 40 H 7.613528 6.169753 5.946599 15.137267 4.740255 41 H 7.633750 5.406471 6.000642 14.134629 4.724226 42 H 6.441329 3.234876 2.152015 12.934652 4.038157 43 H 3.358850 7.375685 8.694447 7.733940 5.868403 44 H 7.156011 2.103863 2.153610 11.973687 5.026205 45 H 4.111589 8.352092 9.943744 5.626991 7.178735 46 H 2.489115 5.865614 8.007502 5.642801 4.926893 47 H 5.856099 9.764899 11.501576 3.492358 8.980217 48 H 4.871765 7.761787 9.892793 3.492681 7.323584 11 12 13 14 15 11 C 0.000000 12 C 2.562954 0.000000 13 C 2.542612 2.549926 0.000000 14 C 1.539131 3.932211 3.092670 0.000000 15 C 1.512456 2.931359 3.901734 2.502165 0.000000 16 C 3.175322 3.132875 1.395732 3.833610 4.513200 17 C 3.589910 3.659757 1.399139 3.655835 4.952472 18 C 3.694725 4.495559 5.963836 4.306457 2.230746 19 C 4.454314 4.437456 2.456066 4.849676 5.849089 20 C 4.763736 4.830900 2.446692 4.704196 6.202893 21 C 4.950617 2.544399 3.696670 6.185895 5.468281 22 C 3.929657 4.620997 6.232979 4.777418 2.449282 23 C 5.083818 5.114136 2.797600 5.188033 6.550035 24 C 4.966449 5.626843 7.115846 5.366336 3.598101 25 C 5.705063 3.501316 4.341698 6.659661 6.191413 26 C 6.193135 6.764522 8.407175 6.636058 4.742634 27 C 5.263776 5.891644 7.155726 5.433129 4.147527 28 C 7.391221 7.900097 9.524118 7.719591 5.994199 29 C 6.629140 7.164576 8.435448 6.709170 5.534209 30 C 7.586018 8.082139 9.543975 7.758236 6.332726 31 C 8.961711 9.405999 10.848902 9.066627 7.743152 32 H 1.091148 2.836800 2.645352 2.146043 2.103919 33 H 2.801085 1.090214 3.483155 4.166339 2.590264 34 H 2.789876 1.087571 2.843906 4.266446 3.153284 35 H 2.178982 4.223336 3.566579 1.089192 2.777018 36 H 2.179244 4.270665 2.723425 1.091350 3.454979 37 H 2.165830 4.721762 4.030933 1.091914 2.717952 38 H 3.241146 2.429320 2.770721 3.812533 3.780182 39 H 3.788930 3.894813 2.135726 3.682774 4.994193 40 H 5.160949 5.121131 3.429882 5.619430 6.482960 41 H 5.644305 5.733562 3.428712 5.409042 7.058831 42 H 5.138699 2.882347 3.986706 6.456560 5.652280 43 H 4.960318 5.495478 7.229290 5.813774 3.506538 44 H 6.556579 4.484396 5.148573 7.384569 7.029481 45 H 6.371620 6.932344 8.660363 6.932146 4.868117 46 H 4.627121 5.302008 6.326705 4.691360 3.752999 47 H 8.323627 8.796670 10.500077 8.686624 6.884975 48 H 7.094825 7.597097 8.693215 7.043688 6.164388 16 17 18 19 20 16 C 0.000000 17 C 2.368755 0.000000 18 C 6.686284 6.886736 0.000000 19 C 1.385052 2.784748 8.043213 0.000000 20 C 2.755918 1.393056 8.217325 2.425537 0.000000 21 C 3.860784 4.379062 6.863094 4.639808 5.085537 22 C 6.688522 7.345614 1.372801 8.036031 8.606140 23 C 2.362181 2.383204 8.695791 1.384698 1.383706 24 C 7.974305 7.887190 1.474012 9.325123 9.252523 25 C 5.021711 4.468872 7.299402 5.720957 5.227183 26 C 9.180665 9.243387 2.513033 10.544171 10.604322 27 C 8.200520 7.697986 2.493350 9.505789 9.068777 28 C 10.388040 10.255089 3.785196 11.745971 11.630389 29 C 9.529756 8.881132 3.773269 10.820034 10.243455 30 C 10.552437 10.100046 4.284194 11.879121 11.473984 31 C 11.902918 11.326767 5.712099 13.216974 12.692898 32 H 2.755637 3.867137 4.310892 3.983134 4.834704 33 H 4.160525 4.514063 3.670032 5.495425 5.774163 34 H 2.920836 4.137483 4.826263 4.197379 5.137001 35 H 4.569311 3.868535 4.149269 5.583257 5.010013 36 H 3.366219 3.038830 5.374057 4.145401 3.871901 37 H 4.544469 4.657471 4.298431 5.503093 5.597088 38 H 4.063414 2.940717 4.997157 5.124903 4.265238 39 H 3.351127 1.081218 6.701168 3.865930 2.141014 40 H 2.152836 3.866432 8.683747 1.081745 3.410222 41 H 3.838121 2.163881 8.987530 3.400580 1.082256 42 H 3.779250 4.849563 7.133550 4.484326 5.433562 43 H 7.600420 8.380353 2.217327 8.935836 9.626608 44 H 5.915086 5.039025 8.004041 6.517294 5.710931 45 H 9.289164 9.618345 2.743105 10.652652 10.951871 46 H 7.456905 6.753484 2.688729 8.718820 8.113490 47 H 11.309655 11.277908 4.655816 12.675218 12.651190 48 H 9.878546 8.975473 4.638679 11.117599 10.307639 21 22 23 24 25 21 C 0.000000 22 C 6.903360 0.000000 23 C 5.174110 8.877917 0.000000 24 C 7.863348 2.539832 9.868382 0.000000 25 C 2.101866 7.701147 5.783274 7.999385 0.000000 26 C 8.911896 3.024579 11.164209 1.405658 9.123371 27 C 8.034533 3.783412 9.860023 1.404753 7.815173 28 C 9.955505 4.408516 12.285362 2.429767 9.955108 29 C 9.176019 4.963834 11.108576 2.430096 8.766955 30 C 10.081840 5.222567 12.267609 2.810272 9.798581 31 C 11.309991 6.626116 13.547719 4.238188 10.877891 32 H 5.001544 4.211710 4.849965 5.696806 6.106985 33 H 3.196266 3.862728 6.152925 4.706177 3.874969 34 H 2.649741 4.640758 5.129091 6.096077 4.152535 35 H 6.468975 4.914254 5.735520 4.961014 6.613337 36 H 6.227025 5.796053 4.329078 6.435656 6.693973 37 H 7.058581 4.632072 5.942115 5.362956 7.668268 38 H 3.715976 5.723654 5.167942 5.702588 3.195392 39 H 4.746049 7.349899 3.363709 7.535413 4.391687 40 H 5.153102 8.525968 2.161074 10.028103 6.466759 41 H 5.863196 9.479285 2.144759 9.928877 5.691705 42 H 1.078898 6.968989 5.249118 8.247832 3.158428 43 H 7.631696 1.078168 9.842016 2.946633 8.498281 44 H 3.144817 8.518583 6.396380 8.563848 1.079293 45 H 9.061673 2.725646 11.389593 2.165039 9.499819 46 H 7.435574 4.058349 8.973461 2.149804 7.105644 47 H 10.805470 5.062453 13.266045 3.409720 10.867050 48 H 9.501656 5.904078 11.276621 3.410236 8.866254 26 27 28 29 30 26 C 0.000000 27 C 2.414943 0.000000 28 C 1.385562 2.790065 0.000000 29 C 2.789929 1.387164 2.427421 0.000000 30 C 2.415031 2.415052 1.404543 1.402842 0.000000 31 C 3.720373 3.721237 2.454513 2.453903 1.427916 32 H 6.810644 6.168950 8.084353 7.550210 8.415307 33 H 5.792981 5.020094 6.900538 6.264035 7.110667 34 H 7.124213 6.565180 8.348487 7.876008 8.688216 35 H 6.293997 4.771359 7.243735 5.962157 7.107775 36 H 7.720386 6.433752 8.791527 7.681280 8.781412 37 H 6.512339 5.579587 7.617258 6.833596 7.764216 38 H 7.033519 5.370030 7.900063 6.456783 7.654761 39 H 8.923823 7.167003 9.829619 8.259998 9.540277 40 H 11.186216 10.317639 12.435741 11.658001 12.659511 41 H 11.307473 9.616247 12.263268 10.716578 12.000742 42 H 9.226576 8.579623 10.348970 9.775313 10.605815 43 H 2.914512 4.323110 4.248844 5.320852 5.296914 44 H 9.686596 8.231137 10.407920 9.063104 10.127034 45 H 1.082542 3.403387 2.127573 3.872338 3.388100 46 H 3.394158 1.081428 3.871481 2.141880 3.395593 47 H 2.144459 3.872784 1.082722 3.409021 2.159645 48 H 3.872799 2.146291 3.409203 1.082872 2.157871 31 32 33 34 35 31 C 0.000000 32 H 9.816648 0.000000 33 H 8.428904 3.259865 0.000000 34 H 10.050125 2.639227 1.772055 0.000000 35 H 8.351555 3.059151 4.294436 4.782848 0.000000 36 H 10.065537 2.489932 4.737053 4.558362 1.773224 37 H 9.075432 2.465202 4.861582 4.901710 1.771018 38 H 8.826049 4.056108 2.616510 3.478821 3.519844 39 H 10.699208 4.332137 4.559380 4.598465 3.579674 40 H 14.023356 4.506841 6.170920 4.678952 6.448549 41 H 13.159362 5.810430 6.624678 6.132569 5.566898 42 H 11.879168 4.963166 3.580849 2.551155 6.895823 43 H 6.629355 5.140492 4.701882 5.417662 5.968202 44 H 11.110722 7.041593 4.769816 5.203788 7.219501 45 H 4.580125 6.833480 5.981454 7.131132 6.750319 46 H 4.593087 5.621309 4.544853 6.075887 3.925747 47 H 2.678416 8.953160 7.780459 9.178341 8.257793 48 H 2.677583 8.084047 6.757190 8.404288 6.179638 36 37 38 39 40 36 H 0.000000 37 H 1.768143 0.000000 38 H 4.029283 4.842140 0.000000 39 H 3.206595 4.741316 2.453146 0.000000 40 H 4.941064 6.141857 6.101787 4.947613 0.000000 41 H 4.540636 6.302712 4.806705 2.485988 4.298524 42 H 6.479937 7.229129 4.540734 5.394819 4.784360 43 H 6.825582 5.588911 6.717597 8.407554 9.356608 44 H 7.393162 8.424270 3.724669 4.799783 7.297777 45 H 8.016816 6.716938 7.545611 9.410712 11.205328 46 H 5.623354 4.985098 4.470674 6.162994 9.584942 47 H 9.768147 8.523439 8.924734 10.880668 13.325616 48 H 7.936927 7.251388 6.549143 8.248042 12.013964 41 42 43 44 45 41 H 0.000000 42 H 6.300917 0.000000 43 H 10.519574 7.624818 0.000000 44 H 5.995120 4.172304 9.316706 0.000000 45 H 11.725829 9.254366 2.252188 10.144447 0.000000 46 H 8.612183 8.046403 4.803455 7.495875 4.298700 47 H 13.306775 11.150632 4.691853 11.327033 2.447098 48 H 10.678715 10.189866 6.340785 9.045893 4.955189 46 47 48 46 H 0.000000 47 H 4.954200 0.000000 48 H 2.469830 4.304815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702179 0.0615912 0.0586347 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9607036988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.000012 -0.000054 0.000012 Rot= 1.000000 -0.000030 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3711. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3417 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3518 3148. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541633 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014268 -0.000005371 -0.000017485 2 9 -0.000000509 -0.000003366 0.000002051 3 9 -0.000048393 -0.000005331 -0.000009460 4 8 -0.000021805 0.000002614 -0.000005663 5 7 -0.000024352 0.000058890 0.000043165 6 7 0.000001118 0.000007371 0.000004791 7 7 -0.000012112 0.000008820 -0.000002318 8 7 -0.000016764 0.000011238 -0.000005311 9 7 -0.000009211 0.000005394 -0.000001317 10 6 0.000004428 -0.000042376 0.000018347 11 6 -0.000000204 0.000037337 0.000001081 12 6 -0.000003958 -0.000016715 -0.000025967 13 6 0.000009875 0.000002057 -0.000001909 14 6 -0.000002406 0.000006721 0.000017777 15 6 -0.000011097 0.000000763 -0.000008610 16 6 0.000027930 0.000003173 -0.000007028 17 6 0.000012831 0.000004501 0.000009515 18 6 0.000035207 0.000013028 -0.000002211 19 6 -0.000053955 -0.000000217 -0.000034981 20 6 -0.000022032 -0.000002964 -0.000007774 21 6 0.000031830 -0.000051079 -0.000001918 22 6 -0.000022314 -0.000009899 -0.000002421 23 6 0.000072112 0.000001686 0.000046457 24 6 -0.000021205 -0.000010165 -0.000013930 25 6 0.000033635 -0.000009359 -0.000017371 26 6 -0.000008600 0.000010716 -0.000014095 27 6 -0.000004884 -0.000021458 0.000040273 28 6 -0.000006735 0.000004530 -0.000025426 29 6 0.000010371 0.000004717 -0.000001014 30 6 0.000004488 0.000003181 0.000007607 31 6 0.000021793 -0.000003741 -0.000006534 32 1 0.000001816 -0.000016610 0.000005270 33 1 -0.000000611 0.000010264 0.000007763 34 1 0.000004341 -0.000007640 0.000002081 35 1 -0.000001644 -0.000000854 -0.000001913 36 1 -0.000009955 0.000001816 -0.000007210 37 1 0.000004319 -0.000006203 -0.000009079 38 1 0.000010998 0.000010625 0.000004439 39 1 -0.000003345 0.000001357 -0.000002941 40 1 0.000007516 -0.000000796 0.000003235 41 1 0.000006646 0.000003992 0.000005051 42 1 -0.000000616 -0.000005676 0.000009072 43 1 -0.000001687 -0.000005122 0.000000165 44 1 -0.000003722 0.000006051 0.000005204 45 1 0.000002181 -0.000000103 0.000006944 46 1 -0.000004508 0.000003790 -0.000007361 47 1 -0.000001621 -0.000000285 -0.000002478 48 1 0.000000541 0.000000696 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072112 RMS 0.000017119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049500 RMS 0.000008753 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.11D-07 DEPred=-9.94D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.64D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00250 0.00322 0.00512 0.00652 Eigenvalues --- 0.00808 0.00886 0.01218 0.01457 0.01487 Eigenvalues --- 0.01616 0.01734 0.01758 0.02005 0.02034 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02144 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02477 0.02857 0.02932 Eigenvalues --- 0.03631 0.04643 0.04789 0.05104 0.05396 Eigenvalues --- 0.05495 0.05532 0.05648 0.05962 0.06098 Eigenvalues --- 0.07124 0.07789 0.08682 0.09475 0.12973 Eigenvalues --- 0.15024 0.15770 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16041 0.16088 0.16169 0.17227 Eigenvalues --- 0.17620 0.18899 0.19398 0.21883 0.22019 Eigenvalues --- 0.22550 0.22859 0.23562 0.23737 0.23971 Eigenvalues --- 0.24400 0.24470 0.24642 0.24913 0.24992 Eigenvalues --- 0.25001 0.25218 0.25400 0.25734 0.26179 Eigenvalues --- 0.26476 0.27013 0.28296 0.28673 0.29846 Eigenvalues --- 0.30983 0.31218 0.31947 0.33241 0.34573 Eigenvalues --- 0.34699 0.34775 0.34858 0.35014 0.35240 Eigenvalues --- 0.35375 0.35629 0.35638 0.35674 0.35766 Eigenvalues --- 0.35785 0.35828 0.35875 0.36111 0.36245 Eigenvalues --- 0.36367 0.38472 0.40961 0.41434 0.42027 Eigenvalues --- 0.42564 0.42887 0.44099 0.45090 0.45459 Eigenvalues --- 0.46134 0.46449 0.47021 0.47340 0.47466 Eigenvalues --- 0.47686 0.48156 0.48545 0.49124 0.50700 Eigenvalues --- 0.51407 0.52952 0.54103 0.55574 0.61256 Eigenvalues --- 0.63600 0.66183 1.31215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.98018190D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14982 -0.72804 0.09187 -0.50262 -0.12571 RFO-DIIS coefs: 0.11468 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00197525 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33027 -0.00001 0.00041 -0.00022 0.00020 3.33047 R2 3.25327 -0.00002 -0.00004 -0.00004 -0.00008 3.25319 R3 2.57895 0.00000 0.00012 -0.00006 0.00006 2.57902 R4 2.56439 0.00005 -0.00038 0.00024 -0.00014 2.56425 R5 2.68186 0.00000 -0.00026 0.00013 -0.00013 2.68173 R6 1.84170 0.00001 -0.00005 0.00004 -0.00001 1.84169 R7 2.57236 0.00001 -0.00013 0.00006 -0.00007 2.57229 R8 2.75880 0.00001 -0.00006 0.00007 0.00002 2.75881 R9 2.54215 -0.00004 0.00018 -0.00014 0.00004 2.54218 R10 2.45209 0.00001 -0.00009 0.00006 -0.00003 2.45205 R11 2.61378 0.00001 0.00008 -0.00001 0.00007 2.61386 R12 2.50174 -0.00002 -0.00000 -0.00003 -0.00003 2.50171 R13 2.50643 0.00003 -0.00009 0.00008 -0.00001 2.50643 R14 2.56641 0.00002 0.00006 0.00001 0.00007 2.56647 R15 2.18652 -0.00001 0.00005 -0.00002 0.00003 2.18655 R16 2.97166 -0.00002 0.00010 -0.00011 -0.00001 2.97164 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93636 R18 2.91751 -0.00001 -0.00012 0.00005 -0.00007 2.91744 R19 2.90854 -0.00000 -0.00005 0.00001 -0.00004 2.90850 R20 2.85813 -0.00001 -0.00004 -0.00000 -0.00004 2.85808 R21 2.06197 0.00001 -0.00004 0.00003 -0.00002 2.06195 R22 2.06021 0.00000 -0.00000 0.00001 0.00001 2.06021 R23 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 R24 2.63755 -0.00000 -0.00016 0.00007 -0.00009 2.63746 R25 2.64399 -0.00000 0.00011 -0.00004 0.00006 2.64405 R26 2.05827 -0.00000 0.00002 -0.00001 0.00002 2.05829 R27 2.06235 0.00001 -0.00003 0.00003 0.00000 2.06235 R28 2.06342 0.00001 0.00000 0.00001 0.00001 2.06343 R29 2.61737 0.00003 -0.00005 0.00006 0.00001 2.61738 R30 2.63249 0.00001 -0.00012 0.00007 -0.00005 2.63244 R31 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59422 0.00000 -0.00005 0.00002 -0.00002 2.59420 R33 2.78548 -0.00002 0.00001 -0.00004 -0.00003 2.78545 R34 2.61670 -0.00004 0.00008 -0.00009 -0.00001 2.61669 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04421 R36 2.61483 0.00000 0.00015 -0.00006 0.00008 2.61491 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04517 R38 2.03882 0.00001 -0.00003 0.00002 -0.00001 2.03882 R39 2.03744 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65631 -0.00001 0.00004 -0.00001 0.00003 2.65633 R41 2.65460 -0.00003 0.00004 -0.00005 -0.00001 2.65459 R42 2.03957 0.00000 -0.00002 0.00001 -0.00001 2.03956 R43 2.61833 0.00001 0.00005 -0.00001 0.00004 2.61837 R44 2.04571 0.00001 -0.00006 0.00003 -0.00002 2.04568 R45 2.62136 0.00002 -0.00003 0.00004 0.00001 2.62137 R46 2.04360 0.00001 -0.00000 0.00001 0.00001 2.04361 R47 2.65420 -0.00002 0.00001 -0.00002 -0.00002 2.65419 R48 2.04605 -0.00000 -0.00003 0.00000 -0.00002 2.04603 R49 2.65099 -0.00001 0.00003 -0.00002 0.00001 2.65100 R50 2.04633 -0.00000 -0.00002 -0.00000 -0.00002 2.04631 R51 2.69837 0.00001 -0.00005 0.00003 -0.00002 2.69835 A1 1.55918 0.00001 -0.00011 0.00007 -0.00005 1.55913 A2 1.88847 0.00001 -0.00003 0.00002 -0.00001 1.88845 A3 2.10577 -0.00002 0.00010 -0.00005 0.00006 2.10582 A4 1.90574 0.00001 -0.00008 0.00008 -0.00000 1.90574 A5 2.27167 0.00000 -0.00002 -0.00003 -0.00006 2.27161 A6 1.96522 0.00000 0.00002 -0.00001 0.00002 1.96524 A7 1.79810 0.00000 0.00005 -0.00003 0.00002 1.79812 A8 1.79879 0.00000 -0.00008 0.00004 -0.00004 1.79875 A9 1.87115 0.00000 0.00009 -0.00006 0.00003 1.87118 A10 1.90204 -0.00001 0.00026 -0.00017 0.00009 1.90213 A11 1.92528 -0.00000 0.00002 -0.00002 0.00001 1.92529 A12 1.92203 0.00000 -0.00016 0.00009 -0.00008 1.92196 A13 1.90843 -0.00000 -0.00009 0.00009 -0.00000 1.90843 A14 1.93390 0.00000 -0.00011 0.00006 -0.00005 1.93385 A15 1.94995 -0.00001 0.00000 -0.00001 -0.00001 1.94995 A16 1.98262 -0.00000 0.00000 -0.00002 -0.00001 1.98260 A17 1.85312 0.00001 -0.00020 0.00016 -0.00004 1.85308 A18 1.92261 0.00001 -0.00013 0.00010 -0.00003 1.92258 A19 1.88747 -0.00001 0.00014 -0.00013 0.00001 1.88748 A20 1.86223 -0.00001 0.00021 -0.00012 0.00009 1.86232 A21 1.96099 0.00000 -0.00011 0.00008 -0.00003 1.96096 A22 1.88634 -0.00001 0.00009 -0.00010 -0.00001 1.88633 A23 1.87166 0.00001 0.00003 -0.00001 0.00003 1.87169 A24 1.89710 0.00001 -0.00006 0.00013 0.00007 1.89717 A25 1.94516 -0.00001 0.00001 -0.00005 -0.00004 1.94512 A26 1.90096 -0.00000 0.00004 -0.00005 -0.00001 1.90095 A27 2.15123 0.00000 0.00016 -0.00005 0.00011 2.15133 A28 2.10927 0.00000 -0.00010 0.00005 -0.00005 2.10922 A29 2.02265 -0.00001 -0.00006 -0.00000 -0.00006 2.02259 A30 1.93449 0.00000 0.00004 0.00002 0.00005 1.93455 A31 1.93260 -0.00000 0.00003 -0.00002 0.00000 1.93261 A32 1.91355 0.00001 -0.00010 0.00009 -0.00001 1.91354 A33 1.89927 -0.00000 0.00004 -0.00005 -0.00001 1.89926 A34 1.89508 -0.00001 0.00000 -0.00003 -0.00003 1.89504 A35 1.88783 -0.00000 -0.00001 0.00000 -0.00000 1.88783 A36 1.97707 -0.00000 -0.00002 -0.00000 -0.00002 1.97705 A37 2.10101 -0.00002 0.00000 -0.00006 -0.00006 2.10095 A38 2.20441 0.00002 0.00001 0.00007 0.00008 2.20449 A39 2.08509 0.00000 -0.00005 0.00003 -0.00002 2.08507 A40 2.03270 -0.00000 -0.00002 -0.00002 -0.00004 2.03266 A41 2.16539 0.00000 0.00007 -0.00001 0.00006 2.16545 A42 2.13609 -0.00000 0.00001 0.00000 0.00002 2.13611 A43 2.06485 0.00001 0.00003 0.00004 0.00007 2.06492 A44 2.08221 -0.00000 -0.00004 -0.00004 -0.00009 2.08213 A45 1.99651 -0.00001 -0.00003 -0.00002 -0.00004 1.99646 A46 2.08308 -0.00001 -0.00004 0.00002 -0.00003 2.08305 A47 2.20360 0.00002 0.00007 0.00000 0.00007 2.20367 A48 2.04284 -0.00000 0.00010 -0.00006 0.00004 2.04288 A49 2.11295 -0.00001 -0.00001 -0.00002 -0.00003 2.11292 A50 2.12740 0.00001 -0.00009 0.00008 -0.00001 2.12738 A51 2.06376 0.00000 0.00011 -0.00005 0.00006 2.06382 A52 2.11864 -0.00001 0.00001 -0.00004 -0.00003 2.11861 A53 2.10079 0.00001 -0.00012 0.00009 -0.00003 2.10076 A54 1.92583 -0.00001 0.00008 -0.00007 0.00001 1.92585 A55 2.14707 0.00000 -0.00014 0.00006 -0.00008 2.14700 A56 2.21027 0.00001 0.00006 0.00000 0.00007 2.21033 A57 1.92675 0.00000 0.00013 -0.00004 0.00009 1.92684 A58 2.10210 -0.00001 -0.00018 0.00003 -0.00015 2.10195 A59 2.25434 0.00000 0.00005 0.00001 0.00006 2.25440 A60 2.06550 -0.00000 0.00014 -0.00007 0.00007 2.06557 A61 2.08206 -0.00000 0.00008 -0.00005 0.00004 2.08209 A62 2.13563 0.00001 -0.00022 0.00011 -0.00011 2.13552 A63 2.12102 0.00001 0.00011 -0.00001 0.00010 2.12112 A64 2.09443 -0.00000 -0.00009 0.00005 -0.00005 2.09438 A65 2.06774 -0.00001 -0.00002 -0.00004 -0.00005 2.06769 A66 1.99630 -0.00001 0.00003 -0.00002 0.00000 1.99630 A67 2.12700 0.00001 -0.00005 0.00004 -0.00000 2.12700 A68 2.15988 0.00000 0.00002 -0.00002 -0.00000 2.15988 A69 2.11242 0.00001 0.00001 0.00001 0.00002 2.11244 A70 2.10121 -0.00000 0.00009 -0.00001 0.00008 2.10129 A71 2.06953 -0.00000 -0.00010 0.00000 -0.00009 2.06944 A72 2.11202 0.00001 0.00003 0.00002 0.00005 2.11208 A73 2.07914 -0.00000 -0.00007 0.00005 -0.00002 2.07912 A74 2.09202 -0.00001 0.00004 -0.00007 -0.00003 2.09199 A75 2.09255 0.00001 -0.00004 0.00004 -0.00000 2.09255 A76 2.09688 -0.00001 0.00002 -0.00004 -0.00002 2.09686 A77 2.09375 -0.00000 0.00003 -0.00001 0.00002 2.09377 A78 2.09271 0.00001 -0.00004 0.00002 -0.00002 2.09269 A79 2.09732 -0.00000 0.00004 -0.00002 0.00002 2.09734 A80 2.09315 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A81 2.08893 -0.00002 0.00006 -0.00006 -0.00000 2.08893 A82 2.09652 0.00001 -0.00004 0.00004 0.00000 2.09652 A83 2.09774 0.00001 -0.00002 0.00002 -0.00000 2.09773 A84 3.14118 0.00001 -0.00073 0.00071 -0.00002 3.14116 A85 3.14124 -0.00001 0.00059 -0.00066 -0.00007 3.14117 D1 0.00893 0.00000 0.00006 0.00002 0.00008 0.00901 D2 3.11296 0.00000 0.00005 0.00009 0.00014 3.11310 D3 -0.00568 -0.00000 0.00002 -0.00005 -0.00004 -0.00571 D4 3.13269 0.00000 0.00017 0.00002 0.00020 3.13289 D5 -2.77885 0.00001 0.00019 -0.00000 0.00019 -2.77866 D6 -0.69893 0.00001 0.00019 -0.00003 0.00017 -0.69877 D7 1.42785 0.00001 0.00024 -0.00007 0.00017 1.42802 D8 -3.14059 -0.00000 0.00038 -0.00023 0.00015 -3.14044 D9 -0.00362 0.00000 -0.00003 -0.00009 -0.00012 -0.00374 D10 -1.00514 -0.00000 0.00036 -0.00006 0.00030 -1.00484 D11 1.08793 0.00000 0.00029 0.00007 0.00036 1.08829 D12 3.13489 -0.00000 0.00040 -0.00005 0.00035 3.13525 D13 2.14216 -0.00001 0.00086 -0.00023 0.00062 2.14279 D14 -2.04795 -0.00000 0.00078 -0.00010 0.00068 -2.04727 D15 -0.00099 -0.00001 0.00090 -0.00022 0.00068 -0.00031 D16 -0.00001 0.00000 0.00005 0.00013 0.00019 0.00017 D17 -3.13678 -0.00000 0.00001 -0.00004 -0.00003 -3.13680 D18 3.13638 0.00001 -0.00040 0.00029 -0.00011 3.13627 D19 -0.00038 0.00000 -0.00044 0.00012 -0.00033 -0.00071 D20 -0.00956 -0.00000 -0.00012 0.00002 -0.00010 -0.00965 D21 -3.11094 -0.00000 -0.00011 -0.00006 -0.00016 -3.11110 D22 0.00514 0.00000 0.00014 -0.00007 0.00007 0.00521 D23 -3.13424 -0.00000 0.00004 -0.00009 -0.00005 -3.13429 D24 0.00620 -0.00000 -0.00001 0.00002 0.00001 0.00621 D25 -3.13853 -0.00000 0.00003 0.00003 0.00006 -3.13847 D26 0.00355 -0.00000 -0.00005 -0.00011 -0.00017 0.00338 D27 3.14009 -0.00000 -0.00001 0.00007 0.00006 3.14015 D28 -0.00624 0.00001 0.00004 0.00006 0.00009 -0.00615 D29 3.13855 0.00000 0.00000 0.00004 0.00004 3.13859 D30 -0.92211 -0.00001 0.00014 -0.00026 -0.00013 -0.92224 D31 1.26597 0.00000 -0.00004 -0.00015 -0.00018 1.26579 D32 -2.97610 0.00000 0.00009 -0.00020 -0.00011 -2.97621 D33 -2.98912 -0.00000 -0.00014 -0.00007 -0.00021 -2.98932 D34 -0.80103 0.00000 -0.00031 0.00005 -0.00026 -0.80129 D35 1.24008 0.00000 -0.00018 -0.00001 -0.00019 1.23989 D36 1.16521 -0.00001 0.00017 -0.00027 -0.00010 1.16511 D37 -2.92989 -0.00000 -0.00001 -0.00015 -0.00016 -2.93005 D38 -0.88879 -0.00000 0.00012 -0.00021 -0.00008 -0.88887 D39 1.14179 -0.00001 0.00002 -0.00031 -0.00029 1.14150 D40 -0.94503 -0.00000 0.00001 -0.00031 -0.00030 -0.94532 D41 -3.04021 -0.00000 -0.00001 -0.00030 -0.00030 -3.04051 D42 -3.09347 -0.00001 0.00019 -0.00043 -0.00024 -3.09371 D43 1.10290 0.00000 0.00018 -0.00043 -0.00025 1.10265 D44 -0.99228 0.00000 0.00017 -0.00042 -0.00026 -0.99254 D45 -0.97977 -0.00000 -0.00011 -0.00022 -0.00032 -0.98009 D46 -3.06658 0.00000 -0.00012 -0.00022 -0.00033 -3.06692 D47 1.12142 0.00000 -0.00013 -0.00021 -0.00034 1.12108 D48 -3.10380 0.00000 -0.00001 -0.00019 -0.00019 -3.10400 D49 0.04788 0.00000 0.00014 -0.00028 -0.00014 0.04773 D50 1.12575 -0.00000 -0.00008 -0.00016 -0.00023 1.12551 D51 -2.00576 0.00000 0.00007 -0.00025 -0.00019 -2.00594 D52 -0.99597 -0.00001 0.00026 -0.00037 -0.00011 -0.99608 D53 2.15571 -0.00001 0.00040 -0.00046 -0.00006 2.15565 D54 1.12896 -0.00000 -0.00051 0.00011 -0.00040 1.12856 D55 -0.98066 0.00000 -0.00060 0.00018 -0.00042 -0.98108 D56 -3.06237 -0.00000 -0.00055 0.00013 -0.00041 -3.06278 D57 -1.09192 -0.00000 -0.00041 0.00006 -0.00035 -1.09227 D58 3.08164 0.00000 -0.00050 0.00012 -0.00038 3.08127 D59 0.99994 -0.00000 -0.00045 0.00008 -0.00037 0.99957 D60 -3.12097 0.00000 -0.00067 0.00022 -0.00045 -3.12142 D61 1.05259 0.00000 -0.00076 0.00029 -0.00047 1.05212 D62 -1.02911 0.00000 -0.00071 0.00025 -0.00046 -1.02957 D63 1.91999 0.00001 0.00003 0.00014 0.00017 1.92016 D64 -1.26442 0.00001 0.00001 0.00023 0.00024 -1.26418 D65 -2.16059 0.00000 -0.00008 0.00020 0.00012 -2.16047 D66 0.93818 0.00000 -0.00009 0.00029 0.00019 0.93838 D67 -0.11579 -0.00000 0.00014 0.00003 0.00017 -0.11563 D68 2.98298 -0.00000 0.00012 0.00012 0.00024 2.98322 D69 0.00689 -0.00000 0.00002 -0.00005 -0.00002 0.00687 D70 -3.13512 -0.00000 0.00011 -0.00012 -0.00001 -3.13512 D71 3.13886 -0.00000 -0.00011 0.00004 -0.00007 3.13879 D72 -0.00315 -0.00000 -0.00003 -0.00002 -0.00005 -0.00320 D73 3.13518 0.00000 -0.00003 0.00005 0.00002 3.13520 D74 0.00274 0.00000 -0.00003 0.00006 0.00004 0.00277 D75 0.00297 0.00000 0.00010 -0.00003 0.00007 0.00303 D76 -3.12948 0.00000 0.00011 -0.00003 0.00008 -3.12940 D77 -3.14055 0.00000 0.00004 -0.00001 0.00004 -3.14051 D78 0.00154 0.00000 0.00006 -0.00003 0.00002 0.00157 D79 0.00145 0.00000 -0.00004 0.00006 0.00002 0.00147 D80 -3.13964 0.00000 -0.00003 0.00003 0.00001 -3.13963 D81 -0.00116 0.00000 -0.00010 0.00006 -0.00005 -0.00121 D82 -3.14021 -0.00000 0.00001 -0.00002 -0.00001 -3.14022 D83 3.13119 0.00000 -0.00011 0.00005 -0.00006 3.13113 D84 -0.00786 -0.00000 0.00000 -0.00003 -0.00002 -0.00788 D85 0.00174 0.00000 -0.00009 0.00008 -0.00001 0.00173 D86 -3.13627 -0.00000 -0.00026 -0.00001 -0.00027 -3.13653 D87 3.14094 0.00000 0.00001 0.00011 0.00012 3.14106 D88 0.00293 -0.00000 -0.00016 0.00002 -0.00014 0.00279 D89 -3.04111 -0.00001 -0.00318 -0.00018 -0.00337 -3.04448 D90 0.10152 -0.00001 -0.00332 -0.00008 -0.00340 0.09812 D91 0.10298 -0.00001 -0.00329 -0.00021 -0.00350 0.09948 D92 -3.03758 -0.00001 -0.00342 -0.00011 -0.00353 -3.04111 D93 -3.14148 0.00000 -0.00008 0.00007 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00004 -0.00003 0.00000 0.00059 D95 -0.00039 0.00000 -0.00009 0.00010 0.00000 -0.00038 D96 -3.14150 0.00000 0.00002 -0.00001 0.00001 -3.14149 D97 3.14135 -0.00000 0.00015 -0.00013 0.00002 3.14138 D98 -0.00072 -0.00000 0.00003 -0.00002 0.00001 -0.00071 D99 -0.00276 -0.00000 0.00004 -0.00006 -0.00002 -0.00277 D100 3.13836 0.00000 -0.00008 0.00005 -0.00003 3.13833 D101 -3.13648 -0.00000 -0.00023 0.00004 -0.00019 -3.13667 D102 0.01157 -0.00000 -0.00042 0.00004 -0.00038 0.01119 D103 0.00409 -0.00000 -0.00010 -0.00005 -0.00016 0.00393 D104 -3.13105 -0.00000 -0.00028 -0.00006 -0.00035 -3.13139 D105 3.13742 0.00000 0.00019 -0.00004 0.00016 3.13758 D106 -0.00283 0.00000 0.00017 -0.00005 0.00013 -0.00270 D107 -0.00317 0.00000 0.00006 0.00006 0.00012 -0.00304 D108 3.13977 0.00000 0.00004 0.00005 0.00010 3.13986 D109 -0.00227 0.00000 0.00007 0.00001 0.00008 -0.00219 D110 -3.14048 -0.00000 -0.00002 0.00000 -0.00002 -3.14049 D111 3.13298 0.00000 0.00025 0.00001 0.00027 3.13325 D112 -0.00523 0.00000 0.00016 0.00001 0.00017 -0.00506 D113 0.00044 -0.00000 0.00000 -0.00002 -0.00002 0.00042 D114 -3.13998 -0.00000 -0.00002 -0.00002 -0.00005 -3.14003 D115 3.14068 0.00000 0.00002 -0.00001 0.00001 3.14069 D116 0.00027 -0.00000 -0.00001 -0.00002 -0.00002 0.00024 D117 -0.00055 0.00000 -0.00000 0.00004 0.00003 -0.00052 D118 3.14145 0.00000 -0.00003 0.00002 -0.00001 3.14144 D119 3.13766 0.00000 0.00009 0.00004 0.00013 3.13779 D120 -0.00352 0.00000 0.00006 0.00003 0.00009 -0.00343 D121 0.00146 -0.00000 -0.00003 -0.00003 -0.00006 0.00140 D122 -3.14054 -0.00000 -0.00001 -0.00002 -0.00002 -3.14057 D123 -3.14131 -0.00000 -0.00001 -0.00002 -0.00003 -3.14134 D124 -0.00013 -0.00000 0.00002 -0.00001 0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012979 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-1.170948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750769 -1.697647 2.556566 2 9 0 -3.579830 -1.144772 1.751337 3 9 0 -7.060317 -1.207963 -1.394725 4 8 0 -0.920815 0.298462 -1.306467 5 7 0 -2.143165 2.082572 0.705264 6 7 0 1.562093 -1.011533 0.218153 7 7 0 -1.831167 2.806216 -0.404626 8 7 0 -3.453400 3.839991 0.770552 9 7 0 8.716398 0.913513 -1.614889 10 6 0 -1.589331 -0.201673 -0.158937 11 6 0 -0.887873 -1.552406 0.236426 12 6 0 -1.452466 0.829534 0.995338 13 6 0 -3.075172 -0.471752 -0.479534 14 6 0 -0.811363 -2.524452 -0.954429 15 6 0 0.483595 -1.366443 0.846300 16 6 0 -3.992320 -0.927432 0.468693 17 6 0 -3.577289 -0.277602 -1.770993 18 6 0 2.668858 -0.965317 1.046498 19 6 0 -5.326557 -1.182115 0.197901 20 6 0 -4.909937 -0.518361 -2.097507 21 6 0 -3.111563 2.717889 1.389602 22 6 0 2.414514 -1.305648 2.351885 23 6 0 -5.757843 -0.966900 -1.100195 24 6 0 3.973871 -0.569413 0.487153 25 6 0 -2.646316 3.846037 -0.321725 26 6 0 5.148834 -0.617498 1.257260 27 6 0 4.063331 -0.130313 -0.844201 28 6 0 6.369337 -0.237397 0.722714 29 6 0 5.279778 0.251753 -1.390567 30 6 0 6.443887 0.201722 -0.609327 31 6 0 7.699100 0.594757 -1.165091 32 1 0 -1.514326 -2.006352 1.005889 33 1 0 -0.395281 1.052002 1.141767 34 1 0 -1.863422 0.442679 1.924998 35 1 0 -0.177219 -2.121831 -1.743172 36 1 0 -1.805357 -2.712991 -1.363667 37 1 0 -0.392911 -3.477347 -0.624011 38 1 0 -1.099384 1.254413 -1.370301 39 1 0 -2.897657 0.063906 -2.539435 40 1 0 -5.996027 -1.533027 0.971753 41 1 0 -5.280835 -0.363863 -3.102420 42 1 0 -3.524598 2.339695 2.311765 43 1 0 3.092104 -1.345795 3.189555 44 1 0 -2.652966 4.625787 -1.067924 45 1 0 5.117301 -0.959884 2.283732 46 1 0 3.166210 -0.090692 -1.446779 47 1 0 7.265544 -0.281143 1.328652 48 1 0 5.332782 0.589449 -2.418056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439386 0.000000 3 F 8.767301 4.692067 0.000000 4 O 4.658505 4.301564 6.322230 0.000000 5 N 5.108055 3.684294 6.278213 2.953684 0.000000 6 N 2.568497 5.367287 8.774161 3.194586 4.851772 7 N 5.976607 4.828696 6.666179 2.816184 1.361198 8 N 7.178462 5.081907 6.571158 4.823943 2.193058 9 N 9.363250 12.913762 15.920235 9.661744 11.166016 10 C 3.884323 2.915590 5.698375 1.419111 2.504266 11 C 2.844168 3.115727 6.393619 2.409837 3.874098 12 C 3.698422 2.999182 6.427425 2.421363 1.459901 13 C 5.035727 2.384202 4.154631 2.432756 2.965966 14 C 3.930770 4.109635 6.401283 2.846885 5.074736 15 C 1.762410 4.168891 7.871335 3.062463 4.337679 16 C 5.239211 1.364756 3.600505 3.753419 3.540545 17 C 6.283024 3.627506 3.624725 2.757624 3.709310 18 C 2.548662 6.290875 10.033708 4.474297 5.706280 19 C 6.539339 2.337865 2.354369 4.885263 4.587982 20 C 7.422580 4.120094 2.365077 4.148016 4.719682 21 C 5.981335 3.907719 6.225548 4.233413 1.345266 22 C 1.721512 6.026499 10.189164 5.203953 5.913022 23 C 7.501195 3.592578 1.356944 5.004052 5.062100 24 C 3.992965 7.680339 11.211714 5.284717 6.670736 25 C 7.110357 5.484269 6.795414 4.066001 2.101827 26 C 4.711464 8.758521 12.507799 6.652241 7.795404 27 C 4.999482 8.135346 11.189279 5.023868 6.768921 28 C 6.087992 10.043272 13.630156 7.586240 8.822995 29 C 6.316007 9.503394 12.426131 6.201339 7.927451 30 C 6.785431 10.385599 13.600279 7.398256 8.888374 31 C 8.208846 11.779039 14.870875 8.626164 10.128277 32 H 2.762345 2.358881 6.095769 3.318345 4.147904 33 H 3.297826 3.916471 7.480905 2.614930 2.075501 34 H 3.437131 2.344401 6.383800 3.369224 2.062827 35 H 4.419144 4.974334 6.952238 2.569331 5.247550 36 H 4.788834 3.912968 5.466322 3.139193 5.233738 37 H 3.819870 4.608648 7.085084 3.873133 5.978549 38 H 5.249572 4.653313 6.449544 0.974579 2.466434 39 H 6.510246 4.509655 4.500638 2.341609 3.895169 40 H 6.932387 2.568366 2.615072 5.856826 5.290380 41 H 8.377551 5.202134 2.606776 4.761712 5.507129 42 H 5.885476 3.529680 6.230992 4.902849 2.134319 43 H 2.450781 6.828146 11.140300 6.246704 6.733011 44 H 8.044138 6.488965 7.318756 4.667226 3.141980 45 H 4.436816 8.715372 12.723481 7.136653 8.028852 46 H 4.944030 7.539767 10.287510 4.107907 6.127301 47 H 6.779126 10.887913 14.611847 8.619528 9.721088 48 H 7.139504 9.991297 12.564505 6.358284 8.238587 6 7 8 9 10 6 N 0.000000 7 N 5.145608 0.000000 8 N 6.999828 2.254190 0.000000 9 N 7.632164 10.784164 12.742001 0.000000 10 C 3.275598 3.027581 4.546840 10.467641 0.000000 11 C 2.509025 4.505368 5.995429 10.087128 1.572525 12 C 3.616782 2.451650 3.621756 10.498864 1.553857 13 C 4.720419 3.506884 4.505208 11.926824 1.543842 14 C 3.049125 5.455118 7.103664 10.150569 2.575528 15 C 1.297570 4.932953 6.527834 8.890147 2.581514 16 C 5.560696 4.401522 4.807273 13.009301 2.587469 17 C 5.559551 3.798136 4.840389 12.352242 2.560560 18 C 1.383193 6.048177 7.787758 6.869186 4.490925 19 C 6.890791 5.337375 5.390565 14.313715 3.880135 20 C 6.891492 4.837095 5.416871 13.709857 3.858078 21 C 6.092941 2.206007 1.326344 12.336263 3.638544 22 C 2.316450 6.521624 7.963079 7.770053 4.853222 23 C 7.437842 5.489901 5.649456 14.604949 4.341432 24 C 2.466680 6.774113 8.642194 5.395295 5.612654 25 C 6.449664 1.323846 1.358119 11.806068 4.186607 26 C 3.754959 7.950100 9.700748 4.829156 6.897927 27 C 2.856806 6.600116 8.652860 4.830586 5.694495 28 C 4.895249 8.819452 10.635485 3.506805 8.007433 29 C 4.243236 7.619901 9.685777 3.506937 6.993366 30 C 5.097904 8.677661 10.634724 2.584978 8.055940 31 C 6.492795 9.812993 11.775250 1.157074 9.376652 32 H 3.327843 5.025013 6.164018 10.957272 2.149258 33 H 2.990410 2.744151 4.154849 9.520558 2.165477 34 H 4.094167 3.318809 3.924602 11.166247 2.198431 35 H 2.846886 5.367765 7.252275 9.398202 2.861969 36 H 4.091067 5.601971 7.086078 11.132025 2.793700 37 H 3.257532 6.449797 8.053249 10.160758 3.518203 38 H 3.839421 1.968789 4.099983 9.824745 1.956435 39 H 5.352591 3.635255 5.052097 11.681734 2.729289 40 H 7.613477 6.170050 5.947668 15.137098 4.740245 41 H 7.633567 5.406265 6.000984 14.133895 4.724151 42 H 6.441147 3.234832 2.152044 12.934242 4.038339 43 H 3.358854 7.375360 8.694112 7.734329 5.868326 44 H 7.155424 2.103843 2.153640 11.972576 5.026127 45 H 4.112031 8.348173 9.939086 5.626932 7.177774 46 H 2.488602 5.869577 8.011620 5.642807 4.928086 47 H 5.856282 9.761465 11.497434 3.492365 8.979313 48 H 4.871431 7.764671 9.895970 3.492700 7.324285 11 12 13 14 15 11 C 0.000000 12 C 2.562880 0.000000 13 C 2.542576 2.549856 0.000000 14 C 1.539111 3.932153 3.092561 0.000000 15 C 1.512433 2.931358 3.901683 2.502105 0.000000 16 C 3.175237 3.132912 1.395685 3.833306 4.513217 17 C 3.589961 3.659674 1.399173 3.655880 4.952432 18 C 3.694757 4.495489 5.963746 4.306571 2.230775 19 C 4.454269 4.437478 2.456067 4.849402 5.849124 20 C 4.763769 4.830799 2.446706 4.704182 6.202856 21 C 4.950761 2.544391 3.697134 6.186076 5.468281 22 C 3.929608 4.620904 6.232894 4.777393 2.449272 23 C 5.083894 5.114167 2.797698 5.187955 6.550116 24 C 4.966457 5.626761 7.115689 5.366452 3.598093 25 C 5.704985 3.501317 4.341903 6.659617 6.191169 26 C 6.193382 6.763111 8.406662 6.637167 4.742812 27 C 5.263509 5.893151 7.155962 5.432007 4.147328 28 C 7.391402 7.898941 9.523606 7.720485 5.994329 29 C 6.628877 7.165855 8.435558 6.708169 5.534032 30 C 7.585971 8.082171 9.543736 7.758207 6.332699 31 C 8.961622 9.406048 10.848611 9.066523 7.743095 32 H 1.091139 2.836581 2.645320 2.146027 2.103958 33 H 2.800935 1.090217 3.483140 4.166316 2.590097 34 H 2.789863 1.087570 2.843641 4.266356 3.153569 35 H 2.179009 4.223298 3.566185 1.089200 2.777166 36 H 2.179227 4.270705 2.723467 1.091351 3.454916 37 H 2.165810 4.721671 4.031005 1.091919 2.717718 38 H 3.241071 2.429287 2.770713 3.812575 3.779951 39 H 3.789077 3.894789 2.135798 3.682996 4.994193 40 H 5.160845 5.121152 3.429858 5.619060 6.482976 41 H 5.644347 5.733431 3.428720 5.409084 7.058768 42 H 5.138853 2.882239 3.987176 6.456749 5.652315 43 H 4.960230 5.495432 7.229209 5.813682 3.506507 44 H 6.556444 4.484394 5.148725 7.384464 7.029160 45 H 6.372179 6.929922 8.659707 6.934164 4.868546 46 H 4.626595 5.304990 6.327371 4.688997 3.752623 47 H 8.323898 8.794794 10.499347 8.687999 6.885156 48 H 7.094390 7.599243 8.693544 7.041953 6.164102 16 17 18 19 20 16 C 0.000000 17 C 2.368697 0.000000 18 C 6.686298 6.886622 0.000000 19 C 1.385056 2.784713 8.043244 0.000000 20 C 2.755856 1.393027 8.217218 2.425498 0.000000 21 C 3.861627 4.379409 6.862725 4.640730 5.085999 22 C 6.688570 7.345523 1.372790 8.036111 8.606073 23 C 2.362211 2.383258 8.695837 1.384694 1.383750 24 C 7.974253 7.886977 1.473997 9.325075 9.252304 25 C 5.022200 4.468947 7.298784 5.721539 5.227366 26 C 9.180337 9.242893 2.513101 10.543948 10.603922 27 C 8.200769 7.698034 2.493297 9.505907 9.068677 28 C 10.387714 10.254539 3.785267 11.745716 11.629901 29 C 9.529906 8.881024 3.773254 10.820053 10.243199 30 C 10.552323 10.099663 4.284224 11.878971 11.473557 31 C 11.902756 11.326300 5.712118 13.216760 12.692369 32 H 2.755558 3.867231 4.310966 3.983129 4.834807 33 H 4.160514 4.514111 3.669823 5.495420 5.774171 34 H 2.920656 4.137209 4.826570 4.197156 5.136671 35 H 4.568800 3.868131 4.149691 5.582697 5.009520 36 H 3.365794 3.039207 5.374185 4.144988 3.872123 37 H 4.544427 4.657704 4.298293 5.503135 5.597349 38 H 4.063425 2.940687 4.996775 5.124931 4.265193 39 H 3.351100 1.081217 6.701068 3.865893 2.140935 40 H 2.152825 3.866399 8.683784 1.081747 3.410205 41 H 3.838064 2.163841 8.987374 3.400551 1.082259 42 H 3.780185 4.849942 7.133226 4.485379 5.434090 43 H 7.600472 8.380268 2.217340 8.935918 9.626543 44 H 5.915514 5.039038 8.003314 6.517832 5.711061 45 H 9.288736 9.617807 2.743292 10.652429 10.951516 46 H 7.457461 6.753876 2.688635 8.719132 8.113600 47 H 11.309143 11.277183 4.655881 12.674831 12.650580 48 H 9.878855 8.975513 4.638634 11.117696 10.307438 21 22 23 24 25 21 C 0.000000 22 C 6.903068 0.000000 23 C 5.174896 8.878008 0.000000 24 C 7.862833 2.539855 9.868330 0.000000 25 C 2.101859 7.700652 5.783769 7.998585 0.000000 26 C 8.909347 3.024609 11.164017 1.405672 9.120346 27 C 8.036245 3.783514 9.860065 1.404748 7.816886 28 C 9.953186 4.408626 12.285099 2.429810 9.952251 29 C 9.177459 4.963988 11.108488 2.430131 8.768367 30 C 10.081340 5.222718 12.267389 2.810319 9.797731 31 C 11.309490 6.626274 13.547409 4.238223 10.877027 32 H 5.001685 4.211706 4.850102 5.696858 6.106916 33 H 3.196058 3.862363 6.153002 4.706060 3.874997 34 H 2.649733 4.641079 5.128861 6.096369 4.152533 35 H 6.468967 4.914542 5.735037 4.961441 6.613048 36 H 6.227448 5.795969 4.329018 6.435833 6.694304 37 H 7.058799 4.631832 5.942356 5.362793 7.668192 38 H 3.715870 5.723291 5.168020 5.702139 3.195157 39 H 4.746231 7.349820 3.363723 7.535200 4.391575 40 H 5.154126 8.526058 2.161064 10.028074 6.467455 41 H 5.863548 9.479177 2.144783 9.928589 5.691767 42 H 1.078895 6.968729 5.249993 8.247374 3.158435 43 H 7.631438 1.078161 9.842108 2.946737 8.497863 44 H 3.144809 8.518002 6.396832 8.562905 1.079291 45 H 9.057576 2.725666 11.389459 2.165086 9.495211 46 H 7.439329 4.058450 8.973661 2.149787 7.109785 47 H 10.801956 5.062520 13.265676 3.409740 10.862888 48 H 9.504497 5.904238 11.276566 3.410255 8.869384 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.385584 2.790045 0.000000 29 C 2.789934 1.387167 2.427419 0.000000 30 C 2.415042 2.415048 1.404535 1.402850 0.000000 31 C 3.720377 3.721224 2.454498 2.453897 1.427904 32 H 6.811005 6.168680 8.084647 7.549959 8.415323 33 H 5.791181 5.022067 6.899146 6.265733 7.110803 34 H 7.123312 6.566824 8.347832 7.877482 8.688627 35 H 6.295430 4.770384 7.244935 5.961296 7.107991 36 H 7.721471 6.432851 8.792450 7.680467 8.781492 37 H 6.513743 5.577563 7.618329 6.831778 7.763862 38 H 7.031952 5.371022 7.898607 6.457510 7.654291 39 H 8.923297 7.167071 9.829018 8.259881 9.539851 40 H 11.186046 10.317751 12.435550 11.658034 12.659408 41 H 11.307039 9.616005 12.262714 10.716155 12.000188 42 H 9.224175 8.581244 10.346809 9.776697 10.605395 43 H 2.914501 4.323410 4.249012 5.321240 5.297241 44 H 9.683315 8.232812 10.404753 9.064474 10.125976 45 H 1.082529 3.403382 2.127524 3.872330 3.388060 46 H 3.394134 1.081432 3.871465 2.141867 3.395585 47 H 2.144457 3.872752 1.082710 3.409017 2.159640 48 H 3.872791 2.146295 3.409188 1.082859 2.157867 31 32 33 34 35 31 C 0.000000 32 H 9.816625 0.000000 33 H 8.429096 3.259487 0.000000 34 H 10.050552 2.639011 1.772050 0.000000 35 H 8.351672 3.059171 4.294606 4.782830 0.000000 36 H 10.065552 2.489746 4.737161 4.558173 1.773225 37 H 9.074989 2.465354 4.861376 4.901678 1.771007 38 H 8.825563 4.055989 2.616719 3.478744 3.519722 39 H 10.698686 4.332308 4.559547 4.598290 3.579423 40 H 14.023197 4.506756 6.170870 4.678730 6.447948 41 H 13.158682 5.810557 6.624684 6.132222 5.566409 42 H 11.878752 4.963329 3.580458 2.551033 6.895845 43 H 6.629713 5.140421 4.701566 5.418024 5.968459 44 H 11.109631 7.041482 4.769886 5.203783 7.219116 45 H 4.580063 6.834212 5.978322 7.129261 6.752631 46 H 4.593068 5.620743 4.548685 6.078697 3.923251 47 H 2.678419 8.953582 7.778203 9.177013 8.259477 48 H 2.677576 8.083592 6.759956 8.406486 6.177914 36 37 38 39 40 36 H 0.000000 37 H 1.768145 0.000000 38 H 4.029732 4.842066 0.000000 39 H 3.207289 4.741632 2.453155 0.000000 40 H 4.940467 6.141804 6.101816 4.947578 0.000000 41 H 4.540993 6.303023 4.806619 2.485855 4.298526 42 H 6.480296 7.229400 4.540608 5.395037 4.785558 43 H 6.825407 5.588571 6.717287 8.407487 9.356700 44 H 7.393482 8.424114 3.724408 4.799582 7.298447 45 H 8.018735 6.719749 7.543357 9.410135 11.205170 46 H 5.621374 4.981337 4.473304 6.163464 9.585208 47 H 9.769530 8.525288 8.922684 10.879882 13.325309 48 H 7.935419 7.248516 6.550780 8.248094 12.014059 41 42 43 44 45 41 H 0.000000 42 H 6.301349 0.000000 43 H 10.519471 7.624573 0.000000 44 H 5.995121 4.172321 9.316209 0.000000 45 H 11.725490 9.250429 2.251858 10.139545 0.000000 46 H 8.612105 8.049867 4.803787 7.500101 4.298717 47 H 13.306122 11.147308 4.691912 11.322472 2.447001 48 H 10.678297 10.192535 6.341223 9.049146 4.955167 46 47 48 46 H 0.000000 47 H 4.954173 0.000000 48 H 2.469819 4.304803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701770 0.0615924 0.0586390 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9576855024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000018 -0.000097 -0.000042 Rot= 1.000000 -0.000074 -0.000005 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3154 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 815 238. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82541647 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005420 0.000004258 -0.000053727 2 9 -0.000006808 0.000000991 -0.000009351 3 9 -0.000085633 -0.000012189 -0.000016624 4 8 -0.000002234 0.000006611 -0.000023972 5 7 -0.000034205 0.000062573 0.000087918 6 7 0.000010389 0.000004211 0.000018500 7 7 -0.000004912 0.000009921 -0.000019671 8 7 0.000016693 0.000011270 -0.000016389 9 7 -0.000042644 -0.000007970 0.000011760 10 6 0.000003332 -0.000055056 0.000056149 11 6 -0.000000482 0.000041244 -0.000013620 12 6 0.000002281 -0.000007008 -0.000035792 13 6 -0.000002618 0.000006447 -0.000055152 14 6 -0.000000340 -0.000007986 0.000007387 15 6 -0.000006372 -0.000006693 0.000033494 16 6 0.000023952 -0.000004903 0.000033172 17 6 0.000020793 0.000006090 0.000020078 18 6 0.000015266 0.000016006 -0.000012182 19 6 -0.000067560 -0.000004398 -0.000031985 20 6 -0.000058215 -0.000015691 -0.000003431 21 6 0.000023324 -0.000077179 -0.000020734 22 6 -0.000009556 -0.000014386 0.000014482 23 6 0.000145297 0.000021584 0.000041758 24 6 -0.000004508 -0.000008673 -0.000014389 25 6 0.000007933 0.000003793 -0.000007416 26 6 0.000004179 0.000016862 -0.000023896 27 6 -0.000008359 -0.000011587 0.000019673 28 6 -0.000035497 -0.000003730 -0.000019715 29 6 0.000013706 -0.000003195 0.000019323 30 6 -0.000001398 0.000002813 -0.000002180 31 6 0.000061160 0.000014605 -0.000020448 32 1 0.000009131 -0.000023036 0.000012161 33 1 -0.000000736 0.000007263 0.000003481 34 1 0.000002502 -0.000003900 0.000003036 35 1 -0.000003346 0.000000724 0.000003836 36 1 -0.000010111 0.000002372 -0.000008496 37 1 0.000000620 -0.000005074 -0.000010555 38 1 0.000010747 0.000022085 -0.000002396 39 1 0.000003074 0.000003586 0.000003854 40 1 0.000008705 -0.000000757 0.000003240 41 1 0.000006555 0.000003810 0.000005979 42 1 -0.000004393 -0.000000046 0.000012723 43 1 0.000008021 -0.000004473 -0.000003423 44 1 -0.000004687 0.000008088 0.000005038 45 1 -0.000000587 -0.000004666 0.000015881 46 1 -0.000000714 0.000002460 -0.000004636 47 1 0.000004232 -0.000000290 0.000001370 48 1 -0.000000557 0.000003218 -0.000004110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145297 RMS 0.000025857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088017 RMS 0.000011844 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.35D-07 DEPred=-1.17D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.33D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00250 0.00323 0.00413 0.00646 Eigenvalues --- 0.00803 0.00884 0.01220 0.01439 0.01492 Eigenvalues --- 0.01632 0.01748 0.01758 0.02015 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02145 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02488 0.02906 0.03085 Eigenvalues --- 0.03664 0.04674 0.04797 0.05125 0.05409 Eigenvalues --- 0.05496 0.05556 0.05656 0.05839 0.06180 Eigenvalues --- 0.07089 0.07810 0.08710 0.09437 0.12852 Eigenvalues --- 0.14821 0.15783 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16053 0.16071 0.16267 0.17292 Eigenvalues --- 0.17603 0.18941 0.19312 0.21950 0.22195 Eigenvalues --- 0.22595 0.23054 0.23569 0.23825 0.23965 Eigenvalues --- 0.24356 0.24444 0.24687 0.24915 0.24992 Eigenvalues --- 0.25005 0.25172 0.25451 0.25736 0.25943 Eigenvalues --- 0.26872 0.27009 0.28494 0.28589 0.29857 Eigenvalues --- 0.31032 0.31822 0.32166 0.33336 0.34576 Eigenvalues --- 0.34704 0.34787 0.34870 0.35025 0.35267 Eigenvalues --- 0.35314 0.35628 0.35641 0.35692 0.35776 Eigenvalues --- 0.35786 0.35826 0.35920 0.36120 0.36254 Eigenvalues --- 0.36377 0.38360 0.40990 0.41436 0.42027 Eigenvalues --- 0.42655 0.43422 0.44291 0.45164 0.45515 Eigenvalues --- 0.46397 0.46603 0.47008 0.47412 0.47475 Eigenvalues --- 0.47858 0.48284 0.48636 0.49054 0.50594 Eigenvalues --- 0.51692 0.52898 0.54107 0.58657 0.61649 Eigenvalues --- 0.62723 0.67510 1.34139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18941809D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.17062 -0.77969 -0.57334 0.18242 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00235547 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33047 -0.00004 0.00025 -0.00015 0.00009 3.33056 R2 3.25319 -0.00000 -0.00011 0.00000 -0.00011 3.25308 R3 2.57902 -0.00001 0.00008 -0.00004 0.00004 2.57906 R4 2.56425 0.00009 -0.00016 0.00016 0.00000 2.56426 R5 2.68173 0.00004 -0.00017 0.00012 -0.00005 2.68168 R6 1.84169 0.00002 -0.00002 0.00003 0.00001 1.84169 R7 2.57229 0.00003 -0.00009 0.00005 -0.00004 2.57225 R8 2.75881 0.00002 0.00002 0.00003 0.00006 2.75887 R9 2.54218 -0.00006 0.00003 -0.00008 -0.00004 2.54214 R10 2.45205 0.00000 -0.00004 0.00002 -0.00002 2.45204 R11 2.61386 -0.00001 0.00010 -0.00002 0.00007 2.61393 R12 2.50171 -0.00001 -0.00005 0.00000 -0.00004 2.50166 R13 2.50643 0.00003 -0.00000 0.00004 0.00004 2.50647 R14 2.56647 -0.00001 0.00009 -0.00003 0.00007 2.56654 R15 2.18655 -0.00004 0.00004 -0.00003 0.00002 2.18657 R16 2.97164 -0.00001 -0.00004 -0.00003 -0.00007 2.97157 R17 2.93636 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91744 0.00001 -0.00009 0.00003 -0.00006 2.91738 R19 2.90850 0.00001 -0.00005 0.00003 -0.00002 2.90848 R20 2.85808 0.00000 -0.00006 0.00002 -0.00004 2.85804 R21 2.06195 0.00001 -0.00002 0.00003 0.00001 2.06196 R22 2.06021 0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05521 0.00000 -0.00000 0.00001 0.00001 2.05522 R24 2.63746 0.00002 -0.00011 0.00004 -0.00007 2.63739 R25 2.64405 -0.00002 0.00008 -0.00004 0.00004 2.64410 R26 2.05829 -0.00001 0.00002 -0.00001 0.00001 2.05830 R27 2.06235 0.00001 0.00000 0.00001 0.00002 2.06237 R28 2.06343 0.00000 0.00002 -0.00000 0.00001 2.06344 R29 2.61738 0.00003 0.00002 0.00003 0.00005 2.61742 R30 2.63244 0.00002 -0.00007 0.00004 -0.00002 2.63242 R31 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R32 2.59420 0.00001 -0.00003 0.00002 -0.00000 2.59419 R33 2.78545 -0.00001 -0.00005 -0.00000 -0.00005 2.78540 R34 2.61669 -0.00004 -0.00002 -0.00004 -0.00006 2.61663 R35 2.04421 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R36 2.61491 -0.00002 0.00010 -0.00005 0.00005 2.61496 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00001 2.04517 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03743 0.00000 -0.00002 0.00001 -0.00001 2.03742 R40 2.65633 -0.00001 0.00003 -0.00001 0.00003 2.65636 R41 2.65459 -0.00002 -0.00002 -0.00000 -0.00003 2.65456 R42 2.03956 0.00001 -0.00001 0.00001 -0.00000 2.03956 R43 2.61837 -0.00001 0.00006 -0.00003 0.00002 2.61840 R44 2.04568 0.00002 -0.00003 0.00003 -0.00000 2.04568 R45 2.62137 0.00001 0.00001 0.00001 0.00002 2.62139 R46 2.04361 0.00000 0.00001 -0.00000 0.00001 2.04362 R47 2.65419 -0.00001 -0.00003 0.00000 -0.00003 2.65416 R48 2.04603 0.00001 -0.00003 0.00002 -0.00001 2.04601 R49 2.65100 -0.00001 0.00002 -0.00001 0.00000 2.65101 R50 2.04631 0.00000 -0.00003 0.00001 -0.00002 2.04629 R51 2.69835 0.00002 -0.00003 0.00002 -0.00000 2.69834 A1 1.55913 0.00001 -0.00005 0.00004 -0.00001 1.55912 A2 1.88845 0.00002 -0.00000 0.00007 0.00007 1.88852 A3 2.10582 -0.00002 0.00005 -0.00004 0.00001 2.10583 A4 1.90574 0.00001 0.00001 0.00001 0.00001 1.90575 A5 2.27161 0.00001 -0.00006 0.00004 -0.00002 2.27159 A6 1.96524 0.00001 0.00002 0.00000 0.00002 1.96526 A7 1.79812 0.00000 0.00003 -0.00001 0.00002 1.79814 A8 1.79875 0.00002 -0.00005 0.00001 -0.00004 1.79870 A9 1.87118 0.00000 0.00004 0.00002 0.00005 1.87124 A10 1.90213 -0.00001 0.00010 0.00003 0.00013 1.90226 A11 1.92529 0.00000 -0.00001 -0.00001 -0.00001 1.92528 A12 1.92196 0.00001 -0.00010 0.00004 -0.00006 1.92190 A13 1.90843 -0.00000 0.00002 -0.00001 0.00001 1.90844 A14 1.93385 -0.00000 -0.00005 -0.00006 -0.00012 1.93373 A15 1.94995 -0.00002 -0.00002 -0.00001 -0.00002 1.94992 A16 1.98260 0.00000 -0.00002 0.00005 0.00003 1.98263 A17 1.85308 0.00002 -0.00003 0.00007 0.00003 1.85311 A18 1.92258 0.00002 -0.00003 0.00007 0.00004 1.92262 A19 1.88748 -0.00001 0.00001 -0.00008 -0.00007 1.88741 A20 1.86232 -0.00001 0.00011 -0.00011 -0.00001 1.86231 A21 1.96096 0.00002 -0.00003 0.00006 0.00003 1.96098 A22 1.88633 -0.00001 -0.00004 0.00000 -0.00004 1.88629 A23 1.87169 -0.00000 0.00005 -0.00005 0.00000 1.87169 A24 1.89717 0.00001 0.00010 0.00005 0.00015 1.89731 A25 1.94512 -0.00001 -0.00006 -0.00004 -0.00010 1.94502 A26 1.90095 0.00000 -0.00002 -0.00001 -0.00004 1.90092 A27 2.15133 -0.00001 0.00015 -0.00010 0.00004 2.15138 A28 2.10922 0.00001 -0.00006 0.00007 0.00001 2.10923 A29 2.02259 -0.00000 -0.00008 0.00004 -0.00005 2.02254 A30 1.93455 -0.00001 0.00007 -0.00001 0.00005 1.93460 A31 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93260 A32 1.91354 0.00001 -0.00000 0.00005 0.00005 1.91358 A33 1.89926 0.00000 -0.00002 -0.00002 -0.00004 1.89922 A34 1.89504 -0.00000 -0.00005 -0.00000 -0.00005 1.89499 A35 1.88783 -0.00000 -0.00001 -0.00000 -0.00001 1.88782 A36 1.97705 -0.00000 -0.00003 0.00000 -0.00002 1.97703 A37 2.10095 -0.00002 -0.00009 -0.00004 -0.00013 2.10083 A38 2.20449 0.00002 0.00011 0.00004 0.00015 2.20464 A39 2.08507 0.00001 -0.00002 0.00000 -0.00002 2.08505 A40 2.03266 -0.00000 -0.00006 0.00002 -0.00004 2.03263 A41 2.16545 -0.00000 0.00008 -0.00002 0.00005 2.16551 A42 2.13611 -0.00000 0.00002 -0.00002 0.00001 2.13611 A43 2.06492 -0.00000 0.00009 -0.00002 0.00008 2.06499 A44 2.08213 0.00001 -0.00011 0.00003 -0.00008 2.08204 A45 1.99646 -0.00001 -0.00006 -0.00001 -0.00006 1.99640 A46 2.08305 -0.00000 -0.00004 0.00001 -0.00002 2.08302 A47 2.20367 0.00001 0.00010 -0.00001 0.00009 2.20376 A48 2.04288 -0.00001 0.00005 -0.00005 -0.00000 2.04288 A49 2.11292 -0.00000 -0.00004 -0.00002 -0.00006 2.11286 A50 2.12738 0.00001 -0.00001 0.00007 0.00006 2.12744 A51 2.06382 -0.00000 0.00007 -0.00005 0.00003 2.06384 A52 2.11861 -0.00000 -0.00004 -0.00001 -0.00005 2.11856 A53 2.10076 0.00001 -0.00003 0.00006 0.00003 2.10078 A54 1.92585 -0.00001 0.00001 -0.00000 0.00001 1.92586 A55 2.14700 0.00001 -0.00010 0.00005 -0.00005 2.14695 A56 2.21033 0.00000 0.00009 -0.00005 0.00004 2.21037 A57 1.92684 -0.00001 0.00012 -0.00004 0.00008 1.92692 A58 2.10195 0.00001 -0.00019 0.00006 -0.00013 2.10181 A59 2.25440 -0.00000 0.00007 -0.00002 0.00005 2.25445 A60 2.06557 -0.00001 0.00009 -0.00005 0.00004 2.06561 A61 2.08209 -0.00001 0.00004 -0.00005 -0.00000 2.08209 A62 2.13552 0.00002 -0.00014 0.00010 -0.00004 2.13548 A63 2.12112 -0.00000 0.00013 -0.00004 0.00009 2.12121 A64 2.09438 0.00001 -0.00006 0.00004 -0.00002 2.09437 A65 2.06769 -0.00001 -0.00007 -0.00001 -0.00008 2.06761 A66 1.99630 -0.00002 0.00001 -0.00001 0.00000 1.99630 A67 2.12700 0.00002 -0.00000 0.00003 0.00003 2.12703 A68 2.15988 0.00000 -0.00001 -0.00003 -0.00003 2.15985 A69 2.11244 0.00000 0.00003 -0.00000 0.00002 2.11246 A70 2.10129 -0.00000 0.00009 -0.00000 0.00009 2.10138 A71 2.06944 -0.00000 -0.00012 0.00000 -0.00011 2.06933 A72 2.11208 0.00000 0.00007 -0.00001 0.00007 2.11214 A73 2.07912 0.00000 -0.00003 0.00003 0.00001 2.07913 A74 2.09199 -0.00000 -0.00005 -0.00003 -0.00007 2.09191 A75 2.09255 0.00001 0.00000 0.00003 0.00003 2.09258 A76 2.09686 -0.00001 -0.00003 -0.00003 -0.00005 2.09681 A77 2.09377 -0.00001 0.00002 -0.00000 0.00002 2.09380 A78 2.09269 0.00001 -0.00002 0.00002 -0.00001 2.09268 A79 2.09734 -0.00000 0.00002 -0.00003 -0.00000 2.09734 A80 2.09315 -0.00000 -0.00000 0.00001 0.00001 2.09316 A81 2.08893 -0.00002 -0.00001 -0.00003 -0.00004 2.08889 A82 2.09652 0.00001 0.00001 0.00003 0.00004 2.09656 A83 2.09773 0.00001 -0.00000 0.00000 0.00000 2.09774 A84 3.14116 0.00001 -0.00015 0.00019 0.00004 3.14119 A85 3.14117 -0.00000 0.00039 -0.00032 0.00007 3.14124 D1 0.00901 0.00000 0.00008 -0.00013 -0.00005 0.00896 D2 3.11310 0.00000 0.00020 -0.00020 -0.00000 3.11310 D3 -0.00571 -0.00000 -0.00004 0.00017 0.00013 -0.00558 D4 3.13289 0.00000 0.00023 0.00012 0.00035 3.13324 D5 -2.77866 0.00000 0.00046 0.00016 0.00063 -2.77803 D6 -0.69877 0.00001 0.00042 0.00024 0.00066 -0.69811 D7 1.42802 0.00000 0.00042 0.00017 0.00059 1.42861 D8 -3.14044 0.00000 0.00006 -0.00006 -0.00000 -3.14045 D9 -0.00374 0.00001 -0.00019 0.00025 0.00006 -0.00368 D10 -1.00484 -0.00001 0.00026 -0.00034 -0.00008 -1.00492 D11 1.08829 0.00000 0.00034 -0.00025 0.00009 1.08838 D12 3.13525 -0.00000 0.00032 -0.00029 0.00003 3.13527 D13 2.14279 -0.00001 0.00058 -0.00073 -0.00015 2.14263 D14 -2.04727 -0.00000 0.00065 -0.00064 0.00002 -2.04725 D15 -0.00031 -0.00001 0.00064 -0.00068 -0.00005 -0.00036 D16 0.00017 -0.00001 0.00028 -0.00040 -0.00011 0.00006 D17 -3.13680 -0.00000 -0.00002 -0.00003 -0.00005 -3.13685 D18 3.13627 -0.00000 -0.00000 -0.00005 -0.00005 3.13622 D19 -0.00071 0.00001 -0.00031 0.00032 0.00001 -0.00069 D20 -0.00965 -0.00000 -0.00010 0.00005 -0.00005 -0.00970 D21 -3.11110 -0.00000 -0.00022 0.00013 -0.00009 -3.11119 D22 0.00521 0.00000 0.00007 0.00009 0.00016 0.00537 D23 -3.13429 -0.00000 -0.00006 -0.00006 -0.00012 -3.13441 D24 0.00621 -0.00000 0.00005 -0.00003 0.00002 0.00623 D25 -3.13847 -0.00000 0.00008 -0.00014 -0.00005 -3.13852 D26 0.00338 0.00001 -0.00024 0.00035 0.00012 0.00350 D27 3.14015 -0.00000 0.00008 -0.00003 0.00005 3.14020 D28 -0.00615 -0.00000 0.00012 -0.00020 -0.00008 -0.00624 D29 3.13859 -0.00000 0.00008 -0.00009 -0.00001 3.13858 D30 -0.92224 -0.00001 -0.00011 -0.00000 -0.00011 -0.92235 D31 1.26579 0.00000 -0.00018 0.00012 -0.00006 1.26573 D32 -2.97621 0.00000 -0.00009 0.00006 -0.00003 -2.97625 D33 -2.98932 -0.00000 -0.00020 -0.00007 -0.00027 -2.98959 D34 -0.80129 0.00001 -0.00027 0.00006 -0.00021 -0.80150 D35 1.23989 0.00000 -0.00018 -0.00001 -0.00018 1.23970 D36 1.16511 -0.00001 -0.00008 -0.00001 -0.00009 1.16501 D37 -2.93005 0.00000 -0.00016 0.00012 -0.00004 -2.93009 D38 -0.88887 -0.00000 -0.00006 0.00005 -0.00001 -0.88888 D39 1.14150 -0.00000 -0.00048 0.00009 -0.00039 1.14111 D40 -0.94532 -0.00000 -0.00047 0.00002 -0.00045 -0.94578 D41 -3.04051 -0.00000 -0.00048 0.00003 -0.00044 -3.04096 D42 -3.09371 -0.00000 -0.00043 0.00015 -0.00029 -3.09399 D43 1.10265 -0.00000 -0.00043 0.00008 -0.00035 1.10230 D44 -0.99254 0.00000 -0.00043 0.00009 -0.00033 -0.99288 D45 -0.98009 0.00000 -0.00051 0.00012 -0.00039 -0.98048 D46 -3.06692 0.00000 -0.00050 0.00005 -0.00045 -3.06736 D47 1.12108 0.00000 -0.00050 0.00007 -0.00044 1.12064 D48 -3.10400 0.00000 -0.00033 0.00016 -0.00016 -3.10416 D49 0.04773 0.00000 -0.00027 0.00006 -0.00020 0.04753 D50 1.12551 0.00000 -0.00038 0.00015 -0.00023 1.12529 D51 -2.00594 0.00000 -0.00032 0.00005 -0.00027 -2.00621 D52 -0.99608 -0.00001 -0.00024 0.00015 -0.00009 -0.99616 D53 2.15565 -0.00001 -0.00018 0.00005 -0.00013 2.15552 D54 1.12856 -0.00000 -0.00055 0.00032 -0.00023 1.12833 D55 -0.98108 0.00000 -0.00058 0.00036 -0.00021 -0.98130 D56 -3.06278 -0.00000 -0.00057 0.00034 -0.00023 -3.06301 D57 -1.09227 -0.00001 -0.00048 0.00021 -0.00028 -1.09255 D58 3.08127 -0.00000 -0.00051 0.00025 -0.00026 3.08101 D59 0.99957 -0.00000 -0.00050 0.00023 -0.00028 0.99929 D60 -3.12142 0.00000 -0.00060 0.00035 -0.00025 -3.12167 D61 1.05212 0.00001 -0.00062 0.00039 -0.00023 1.05189 D62 -1.02957 0.00000 -0.00062 0.00037 -0.00025 -1.02982 D63 1.92016 0.00001 0.00027 0.00011 0.00038 1.92054 D64 -1.26418 0.00001 0.00039 0.00004 0.00043 -1.26375 D65 -2.16047 0.00000 0.00020 0.00020 0.00040 -2.16007 D66 0.93838 0.00000 0.00033 0.00012 0.00045 0.93883 D67 -0.11563 -0.00000 0.00025 0.00008 0.00033 -0.11530 D68 2.98322 -0.00000 0.00038 -0.00000 0.00038 2.98360 D69 0.00687 0.00000 -0.00003 -0.00003 -0.00006 0.00681 D70 -3.13512 -0.00000 -0.00001 -0.00006 -0.00008 -3.13520 D71 3.13879 0.00000 -0.00009 0.00006 -0.00002 3.13877 D72 -0.00320 -0.00000 -0.00007 0.00003 -0.00004 -0.00324 D73 3.13520 0.00000 0.00003 0.00004 0.00007 3.13527 D74 0.00277 0.00000 0.00005 0.00003 0.00008 0.00285 D75 0.00303 -0.00000 0.00009 -0.00006 0.00003 0.00306 D76 -3.12940 -0.00000 0.00011 -0.00007 0.00004 -3.12936 D77 -3.14051 -0.00000 0.00004 -0.00004 0.00001 -3.14050 D78 0.00157 -0.00000 0.00003 -0.00003 -0.00001 0.00156 D79 0.00147 0.00000 0.00003 -0.00001 0.00002 0.00150 D80 -3.13963 0.00000 0.00001 -0.00000 0.00001 -3.13963 D81 -0.00121 0.00000 -0.00006 0.00005 -0.00001 -0.00122 D82 -3.14022 -0.00000 -0.00002 0.00001 -0.00001 -3.14024 D83 3.13113 0.00000 -0.00008 0.00006 -0.00002 3.13111 D84 -0.00788 -0.00000 -0.00004 0.00002 -0.00002 -0.00790 D85 0.00173 -0.00000 -0.00001 -0.00018 -0.00019 0.00154 D86 -3.13653 -0.00000 -0.00031 -0.00012 -0.00043 -3.13696 D87 3.14106 0.00000 0.00014 -0.00003 0.00011 3.14117 D88 0.00279 -0.00000 -0.00016 0.00003 -0.00013 0.00266 D89 -3.04448 -0.00001 -0.00407 -0.00017 -0.00424 -3.04872 D90 0.09812 -0.00001 -0.00410 -0.00017 -0.00427 0.09385 D91 0.09948 -0.00001 -0.00422 -0.00033 -0.00456 0.09492 D92 -3.04111 -0.00001 -0.00425 -0.00033 -0.00458 -3.04569 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D95 -0.00038 0.00000 0.00001 0.00001 0.00002 -0.00036 D96 -3.14149 -0.00000 0.00002 -0.00000 0.00001 -3.14148 D97 3.14138 -0.00000 0.00002 -0.00003 -0.00001 3.14136 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00277 -0.00000 -0.00003 0.00001 -0.00001 -0.00278 D100 3.13833 0.00000 -0.00003 0.00002 -0.00000 3.13833 D101 -3.13667 -0.00000 -0.00023 -0.00001 -0.00024 -3.13691 D102 0.01119 -0.00000 -0.00045 -0.00001 -0.00047 0.01072 D103 0.00393 -0.00000 -0.00019 -0.00002 -0.00021 0.00372 D104 -3.13139 -0.00000 -0.00042 -0.00002 -0.00044 -3.13183 D105 3.13758 0.00000 0.00019 0.00001 0.00020 3.13778 D106 -0.00270 -0.00000 0.00016 -0.00001 0.00015 -0.00255 D107 -0.00304 0.00000 0.00016 0.00002 0.00018 -0.00287 D108 3.13986 0.00000 0.00013 -0.00000 0.00012 3.13998 D109 -0.00219 0.00000 0.00010 0.00001 0.00011 -0.00208 D110 -3.14049 -0.00000 -0.00002 -0.00001 -0.00003 -3.14053 D111 3.13325 0.00000 0.00033 0.00001 0.00034 3.13359 D112 -0.00506 0.00000 0.00020 -0.00001 0.00019 -0.00486 D113 0.00042 -0.00000 -0.00003 -0.00001 -0.00004 0.00038 D114 -3.14003 -0.00000 -0.00006 -0.00001 -0.00007 -3.14010 D115 3.14069 0.00000 0.00000 0.00001 0.00001 3.14070 D116 0.00024 0.00000 -0.00003 0.00002 -0.00001 0.00023 D117 -0.00052 0.00000 0.00003 0.00000 0.00003 -0.00049 D118 3.14144 -0.00000 -0.00003 0.00001 -0.00002 3.14142 D119 3.13779 0.00000 0.00016 0.00002 0.00017 3.13796 D120 -0.00343 0.00000 0.00010 0.00002 0.00012 -0.00331 D121 0.00140 -0.00000 -0.00007 0.00000 -0.00006 0.00133 D122 -3.14057 0.00000 -0.00001 -0.00000 -0.00001 -3.14058 D123 -3.14134 -0.00000 -0.00003 -0.00000 -0.00003 -3.14138 D124 -0.00012 0.00000 0.00002 -0.00001 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015538 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.090511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750793 -1.699188 2.555823 2 9 0 -3.579670 -1.145813 1.750947 3 9 0 -7.060537 -1.207104 -1.394758 4 8 0 -0.920924 0.298764 -1.306396 5 7 0 -2.142873 2.082369 0.705945 6 7 0 1.562034 -1.011472 0.217832 7 7 0 -1.830366 2.806423 -0.403509 8 7 0 -3.452730 3.840067 0.771625 9 7 0 8.716278 0.913742 -1.615105 10 6 0 -1.589355 -0.201722 -0.159001 11 6 0 -0.887952 -1.552566 0.235937 12 6 0 -1.452545 0.829019 0.995699 13 6 0 -3.075197 -0.471622 -0.479582 14 6 0 -0.811694 -2.524305 -0.955170 15 6 0 0.483565 -1.366884 0.845728 16 6 0 -3.992275 -0.927752 0.468440 17 6 0 -3.577463 -0.276779 -1.770905 18 6 0 2.668820 -0.965638 1.046237 19 6 0 -5.326587 -1.182214 0.197682 20 6 0 -4.910152 -0.517283 -2.097388 21 6 0 -3.111378 2.717542 1.390223 22 6 0 2.414459 -1.306999 2.351350 23 6 0 -5.758016 -0.966300 -1.100216 24 6 0 3.973786 -0.569396 0.487088 25 6 0 -2.645285 3.846381 -0.320426 26 6 0 5.148035 -0.612993 1.258571 27 6 0 4.064005 -0.134507 -0.845581 28 6 0 6.368526 -0.232848 0.723995 29 6 0 5.280431 0.247600 -1.391992 30 6 0 6.443825 0.201912 -0.609419 31 6 0 7.699005 0.594997 -1.165218 32 1 0 -1.514354 -2.006719 1.005325 33 1 0 -0.395377 1.051235 1.142647 34 1 0 -1.863907 0.441837 1.925047 35 1 0 -0.177828 -2.121473 -1.744038 36 1 0 -1.805800 -2.712827 -1.364170 37 1 0 -0.393050 -3.477263 -0.625154 38 1 0 -1.098977 1.254853 -1.369647 39 1 0 -2.897962 0.065067 -2.539309 40 1 0 -5.995928 -1.533498 0.971475 41 1 0 -5.281104 -0.362222 -3.102191 42 1 0 -3.524791 2.338948 2.312054 43 1 0 3.092032 -1.348007 3.188986 44 1 0 -2.651500 4.626496 -1.066248 45 1 0 5.116032 -0.951662 2.286262 46 1 0 3.167473 -0.098223 -1.449254 47 1 0 7.264116 -0.273105 1.331072 48 1 0 5.333961 0.581950 -2.420537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439252 0.000000 3 F 8.767332 4.692084 0.000000 4 O 4.658668 4.301521 6.322207 0.000000 5 N 5.108378 3.684776 6.278296 2.953629 0.000000 6 N 2.568514 5.367085 8.774249 3.194537 4.851437 7 N 5.976668 4.829277 6.666758 2.816140 1.361177 8 N 7.178880 5.082734 6.571409 4.823799 2.193067 9 N 9.363386 12.913652 15.920253 9.661737 11.165757 10 C 3.884452 2.915573 5.698397 1.419084 2.504313 11 C 2.844091 3.115453 6.393693 2.409834 3.874079 12 C 3.698718 2.999170 6.427259 2.421452 1.459930 13 C 5.035752 2.384174 4.154686 2.432696 2.966070 14 C 3.930554 4.109137 6.401273 2.846930 5.074721 15 C 1.762459 4.168714 7.871391 3.062452 4.337634 16 C 5.239177 1.364778 3.600525 3.753343 3.540836 17 C 6.283122 3.627488 3.624748 2.757575 3.709233 18 C 2.548681 6.290684 10.033800 4.474355 5.706009 19 C 6.539315 2.337879 2.354372 4.885224 4.588231 20 C 7.422639 4.120063 2.365100 4.147956 4.719608 21 C 5.981847 3.908315 6.225337 4.233241 1.345244 22 C 1.721455 6.026280 10.189154 5.204071 5.913075 23 C 7.501222 3.592569 1.356946 5.004034 5.062199 24 C 3.992966 7.680123 11.211793 5.284739 6.670328 25 C 7.110520 5.485040 6.796054 4.065851 2.101807 26 C 4.711520 8.757806 12.507692 6.651513 7.792800 27 C 4.999515 8.135753 11.189616 5.024897 6.771050 28 C 6.088076 10.042646 13.630041 7.585590 8.820684 29 C 6.316078 9.503739 12.426410 6.202156 7.929260 30 C 6.785540 10.385478 13.600364 7.398289 8.888065 31 C 8.208964 11.778920 14.870923 8.626173 10.127986 32 H 2.762157 2.358526 6.095894 3.318352 4.147928 33 H 3.297817 3.916219 7.480834 2.615382 2.075497 34 H 3.437808 2.344096 6.383187 3.369260 2.062857 35 H 4.419215 4.973868 6.951960 2.569294 5.247486 36 H 4.788525 3.912302 5.466297 3.139430 5.233822 37 H 3.819495 4.608260 7.085287 3.873128 5.978563 38 H 5.249507 4.653509 6.449966 0.974583 2.466289 39 H 6.510482 4.509685 4.500605 2.341659 3.895041 40 H 6.932233 2.568303 2.615145 5.856752 5.290655 41 H 8.377612 5.202101 2.606825 4.761613 5.506943 42 H 5.886135 3.530072 6.230284 4.902618 2.134272 43 H 2.450637 6.827916 11.140252 6.246929 6.733291 44 H 8.044207 6.489810 7.319728 4.667101 3.141966 45 H 4.436978 8.714327 12.723364 7.135516 8.024616 46 H 4.944095 7.540734 10.288089 4.110109 6.131855 47 H 6.779167 10.886947 14.611577 8.618477 9.717535 48 H 7.139550 9.991960 12.564892 6.359645 8.241917 6 7 8 9 10 6 N 0.000000 7 N 5.144974 0.000000 8 N 6.999426 2.254202 0.000000 9 N 7.632124 10.783409 12.741453 0.000000 10 C 3.275507 3.027673 4.546899 10.467596 0.000000 11 C 2.509092 4.505310 5.995460 10.087134 1.572489 12 C 3.616651 2.451664 3.621790 10.498973 1.553858 13 C 4.720353 3.507274 4.505409 11.926758 1.543809 14 C 3.049456 5.455152 7.103670 10.150761 2.575468 15 C 1.297561 4.932683 6.527806 8.890136 2.581488 16 C 5.560589 4.402068 4.807820 13.009211 2.587437 17 C 5.559611 3.798454 4.840293 12.352234 2.560555 18 C 1.383232 6.047552 7.787399 6.869248 4.490904 19 C 6.890765 5.337997 5.391109 14.313675 3.880141 20 C 6.891564 4.837492 5.416809 13.709851 3.858058 21 C 6.092686 2.205984 1.326367 12.336091 3.638509 22 C 2.316433 6.521351 7.963148 7.770288 4.853249 23 C 7.437904 5.490471 5.649717 14.604960 4.341451 24 C 2.466673 6.773292 8.641612 5.395382 5.612588 25 C 6.449030 1.323824 1.358154 11.805155 4.186668 26 C 3.755174 7.946886 9.697424 4.829212 6.897179 27 C 2.856532 6.602129 8.655282 4.830594 5.695295 28 C 4.895388 8.816476 10.632401 3.506850 8.006779 29 C 4.243026 7.621555 9.687887 3.506932 6.994005 30 C 5.097895 8.676872 10.634155 2.584985 8.055916 31 C 6.492765 9.812213 11.774678 1.157083 9.376612 32 H 3.327885 5.025038 6.164156 10.957261 2.149254 33 H 2.990234 2.744171 4.154834 9.520838 2.165588 34 H 4.094357 3.318820 3.924628 11.166723 2.198365 35 H 2.847482 5.367686 7.252138 9.398632 2.861851 36 H 4.091411 5.602284 7.086213 11.132345 2.793730 37 H 3.257776 6.449784 8.053319 10.160747 3.518183 38 H 3.838919 1.968685 4.099820 9.824248 1.956462 39 H 5.352786 3.635442 5.051800 11.681822 2.729376 40 H 7.613361 6.170689 5.948361 15.136987 4.740200 41 H 7.633650 5.406551 6.000720 14.133868 4.724103 42 H 6.441030 3.234795 2.152086 12.934356 4.038197 43 H 3.358855 7.375317 8.694461 7.734788 5.868421 44 H 7.154677 2.103842 2.153652 11.971306 5.026225 45 H 4.112528 8.343291 9.933704 5.626914 7.176624 46 H 2.488099 5.874431 8.016827 5.642767 4.929794 47 H 5.856469 9.757144 11.492691 3.492469 8.978271 48 H 4.871080 7.768156 9.900058 3.492689 7.325365 11 12 13 14 15 11 C 0.000000 12 C 2.562801 0.000000 13 C 2.542528 2.549729 0.000000 14 C 1.539100 3.932094 3.092433 0.000000 15 C 1.512410 2.931383 3.901632 2.502110 0.000000 16 C 3.175101 3.132806 1.395647 3.832981 4.513128 17 C 3.590058 3.659530 1.399196 3.655992 4.952479 18 C 3.694821 4.495442 5.963716 4.306861 2.230816 19 C 4.454223 4.437351 2.456090 4.849178 5.849097 20 C 4.763854 4.830606 2.446720 4.704270 6.202898 21 C 4.950739 2.544385 3.697059 6.185982 5.468329 22 C 3.929529 4.621048 6.232845 4.777340 2.449252 23 C 5.083948 5.114011 2.797750 5.187920 6.550153 24 C 4.966507 5.626661 7.115629 5.366805 3.598089 25 C 5.704944 3.501327 4.342270 6.659625 6.190942 26 C 6.193684 6.761373 8.406112 6.638685 4.743002 27 C 5.263312 5.895000 7.156523 5.430984 4.147147 28 C 7.391639 7.897501 9.523104 7.721783 5.994465 29 C 6.628703 7.167432 8.436012 6.707329 5.533884 30 C 7.586026 8.082223 9.543705 7.758503 6.332715 31 C 8.961646 9.406126 10.848558 9.066762 7.743091 32 H 1.091142 2.836428 2.645317 2.145965 2.103934 33 H 2.800809 1.090219 3.483125 4.166371 2.589981 34 H 2.789843 1.087574 2.843215 4.266241 3.153892 35 H 2.179044 4.223324 3.565895 1.089207 2.777361 36 H 2.179218 4.270649 2.723392 1.091360 3.454910 37 H 2.165841 4.721627 4.031003 1.091926 2.717655 38 H 3.240993 2.429240 2.770989 3.812658 3.779661 39 H 3.789309 3.894757 2.135866 3.683321 4.994366 40 H 5.160697 5.120977 3.429842 5.618713 6.482855 41 H 5.644449 5.733204 3.428713 5.409245 7.058812 42 H 5.138780 2.882166 3.986812 6.456538 5.652453 43 H 4.960102 5.495737 7.229188 5.813500 3.506467 44 H 6.556416 4.484411 5.149224 7.384523 7.028861 45 H 6.372813 6.926946 8.658901 6.936716 4.869014 46 H 4.626171 5.308685 6.328556 4.686552 3.752306 47 H 8.324215 8.792459 10.498537 8.689852 6.885331 48 H 7.094027 7.601866 8.694324 7.040256 6.163828 16 17 18 19 20 16 C 0.000000 17 C 2.368649 0.000000 18 C 6.686215 6.886717 0.000000 19 C 1.385081 2.784704 8.043226 0.000000 20 C 2.755804 1.393015 8.217312 2.425468 0.000000 21 C 3.861842 4.379031 6.862567 4.640840 5.085578 22 C 6.688454 7.345575 1.372787 8.036022 8.606093 23 C 2.362204 2.383290 8.695908 1.384662 1.383778 24 C 7.974138 7.887047 1.473971 9.325032 9.252382 25 C 5.022852 4.469149 7.298151 5.722289 5.227694 26 C 9.179796 9.242570 2.513156 10.543586 10.603714 27 C 8.201191 7.698604 2.493250 9.506277 9.069125 28 C 10.387222 10.254226 3.785319 11.745380 11.629689 29 C 9.530253 8.881488 3.773250 10.820363 10.243564 30 C 10.552256 10.099724 4.284278 11.878965 11.473626 31 C 11.902673 11.326323 5.712169 13.216733 12.692397 32 H 2.755450 3.867372 4.310970 3.983116 4.834944 33 H 4.160363 4.514208 3.669656 5.495278 5.774190 34 H 2.920176 4.136755 4.826895 4.196604 5.136098 35 H 4.568373 3.867963 4.150300 5.582311 5.009308 36 H 3.365357 3.039499 5.374472 4.144647 3.872341 37 H 4.544268 4.657932 4.298471 5.503099 5.597603 38 H 4.063680 2.941054 4.996336 5.125280 4.265574 39 H 3.351084 1.081215 6.701310 3.865883 2.140872 40 H 2.152812 3.866389 8.683658 1.081746 3.410209 41 H 3.838009 2.163797 8.987484 3.400532 1.082257 42 H 3.780051 4.849263 7.133260 4.485044 5.433274 43 H 7.600354 8.380346 2.217360 8.935800 9.626567 44 H 5.916300 5.039449 8.002522 6.518797 5.711674 45 H 9.287966 9.617325 2.743484 10.651930 10.951230 46 H 7.458395 6.754962 2.688594 8.719890 8.114414 47 H 11.308361 11.276618 4.655908 12.674259 12.650168 48 H 9.879476 8.976242 4.638591 11.118211 10.307986 21 22 23 24 25 21 C 0.000000 22 C 6.903301 0.000000 23 C 5.174714 8.877991 0.000000 24 C 7.862516 2.539887 9.868385 0.000000 25 C 2.101866 7.700436 5.784382 7.997704 0.000000 26 C 8.906610 3.024607 11.163810 1.405685 9.116748 27 C 8.038602 3.783662 9.860467 1.404733 7.819069 28 C 9.950740 4.408710 12.284897 2.429850 9.948854 29 C 9.179531 4.964189 11.108825 2.430174 8.770203 30 C 10.081115 5.222907 12.267458 2.810399 9.796816 31 C 11.309282 6.626482 13.547446 4.238300 10.876098 32 H 5.001727 4.211528 4.850200 5.696853 6.106996 33 H 3.196018 3.862306 6.152949 4.705931 3.874985 34 H 2.649727 4.641614 5.128270 6.096637 4.152544 35 H 6.468800 4.914827 5.734756 4.962133 6.612889 36 H 6.227368 5.795863 4.328977 6.436230 6.694576 37 H 7.058800 4.631601 5.942514 5.363024 7.668193 38 H 3.715655 5.723036 5.168438 5.701603 3.194988 39 H 4.745776 7.350029 3.363720 7.535419 4.391541 40 H 5.154349 8.525841 2.161070 10.027927 6.468301 41 H 5.862972 9.479210 2.144821 9.928688 5.691934 42 H 1.078896 6.969158 5.249338 8.247280 3.158455 43 H 7.631941 1.078156 9.842067 2.946859 8.497908 44 H 3.144812 8.517645 6.397731 8.561808 1.079290 45 H 9.052967 2.725619 11.389178 2.165152 9.489683 46 H 7.444134 4.058664 8.974393 2.149782 7.114936 47 H 10.798071 5.062516 13.265278 3.409747 10.857893 48 H 9.508227 5.904449 11.277068 3.410272 8.873293 26 27 28 29 30 26 C 0.000000 27 C 2.414855 0.000000 28 C 1.385597 2.789992 0.000000 29 C 2.789917 1.387178 2.427382 0.000000 30 C 2.415063 2.415056 1.404521 1.402852 0.000000 31 C 3.720409 3.721232 2.454512 2.453898 1.427902 32 H 6.811317 6.168397 8.084897 7.549714 8.415347 33 H 5.789000 5.024453 6.897428 6.267776 7.110962 34 H 7.122092 6.568767 8.346896 7.879216 8.689045 35 H 6.297301 4.769529 7.246574 5.960624 7.108571 36 H 7.722946 6.432051 8.793766 7.679815 8.781894 37 H 6.515834 5.575657 7.620062 6.830156 7.763984 38 H 7.030047 5.372277 7.896847 6.458476 7.653790 39 H 8.923101 7.167812 9.828820 8.260494 9.540031 40 H 11.185601 10.318000 12.435138 11.658240 12.659318 41 H 11.306905 9.616404 12.262558 10.716468 12.000256 42 H 9.221806 8.583617 10.344747 9.778836 10.605435 43 H 2.914429 4.323777 4.249138 5.321692 5.297608 44 H 9.679348 8.234917 10.400916 9.066221 10.124751 45 H 1.082529 3.403372 2.127466 3.872313 3.388028 46 H 3.394103 1.081438 3.871417 2.141836 3.395569 47 H 2.144429 3.872691 1.082703 3.408991 2.159635 48 H 3.872763 2.146295 3.409150 1.082848 2.157864 31 32 33 34 35 31 C 0.000000 32 H 9.816627 0.000000 33 H 8.429319 3.259148 0.000000 34 H 10.050995 2.638845 1.772032 0.000000 35 H 8.352170 3.059161 4.294922 4.782846 0.000000 36 H 10.065913 2.489585 4.737255 4.557876 1.773215 37 H 9.075039 2.465417 4.861319 4.901663 1.770985 38 H 8.825061 4.055969 2.616894 3.478667 3.519697 39 H 10.698816 4.332562 4.559853 4.598011 3.579461 40 H 14.023093 4.506616 6.170601 4.678124 6.447481 41 H 13.158700 5.810720 6.624715 6.131629 5.566235 42 H 11.878822 4.963287 3.580356 2.550949 6.895608 43 H 6.630126 5.140142 4.701690 5.418710 5.968665 44 H 11.108363 7.041594 4.769884 5.203798 7.218971 45 H 4.580024 6.834908 5.974536 7.126842 6.755497 46 H 4.593040 5.620215 4.553362 6.082135 3.920648 47 H 2.678469 8.953941 7.775424 9.175225 8.261677 48 H 2.677579 8.083140 6.763270 8.409104 6.176242 36 37 38 39 40 36 H 0.000000 37 H 1.768154 0.000000 38 H 4.030151 4.842059 0.000000 39 H 3.207875 4.742012 2.453578 0.000000 40 H 4.939962 6.141636 6.102121 4.947566 0.000000 41 H 4.541344 6.303354 4.806956 2.485715 4.298560 42 H 6.479968 7.229337 4.540348 5.394366 4.785343 43 H 6.825153 5.588129 6.717185 8.407744 9.356429 44 H 7.393891 8.424136 3.724292 4.799718 7.299523 45 H 8.021167 6.723466 7.540605 9.409781 11.204591 46 H 5.619327 4.977387 4.476578 6.164770 9.585816 47 H 9.771384 8.527933 8.920195 10.879432 13.324664 48 H 7.933955 7.245638 6.552851 8.248989 12.014460 41 42 43 44 45 41 H 0.000000 42 H 6.300398 0.000000 43 H 10.519510 7.625286 0.000000 44 H 5.995598 4.172342 9.316107 0.000000 45 H 11.725328 9.246221 2.251350 10.133594 0.000000 46 H 8.612802 8.054418 4.804261 7.505339 4.298758 47 H 13.305800 11.143862 4.691860 11.316920 2.446853 48 H 10.678751 10.196173 6.341745 9.053178 4.955140 46 47 48 46 H 0.000000 47 H 4.954117 0.000000 48 H 2.469756 4.304787 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701556 0.0615928 0.0586411 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9488553653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000050 -0.000110 -0.000023 Rot= 1.000000 -0.000087 -0.000009 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2431 908. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1640 721. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82541666 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023035 -0.000002465 -0.000069367 2 9 -0.000014682 0.000001141 -0.000015219 3 9 -0.000081933 -0.000012360 -0.000014632 4 8 0.000013453 0.000012934 -0.000025295 5 7 -0.000030840 0.000026442 0.000089338 6 7 0.000013927 0.000000900 0.000025882 7 7 0.000013026 0.000005776 -0.000033277 8 7 0.000029142 -0.000018101 -0.000033728 9 7 -0.000060175 -0.000011750 0.000021260 10 6 -0.000002218 -0.000041955 0.000073527 11 6 -0.000001677 0.000028449 -0.000024314 12 6 0.000001520 0.000010635 -0.000033964 13 6 -0.000015681 0.000010398 -0.000093623 14 6 0.000004717 -0.000019457 -0.000009336 15 6 0.000005570 -0.000006266 0.000060709 16 6 0.000005011 -0.000013687 0.000060043 17 6 0.000019308 0.000004522 0.000023034 18 6 -0.000014901 0.000003752 -0.000022466 19 6 -0.000047350 -0.000006642 -0.000010478 20 6 -0.000068770 -0.000020913 0.000005309 21 6 0.000016450 -0.000050819 -0.000010372 22 6 0.000007783 -0.000003610 0.000028617 23 6 0.000150853 0.000031553 0.000012663 24 6 0.000017140 -0.000005163 -0.000010507 25 6 -0.000013725 0.000027207 0.000017639 26 6 0.000014336 0.000017937 -0.000023778 27 6 -0.000009455 0.000000787 -0.000013363 28 6 -0.000049345 -0.000010940 -0.000004694 29 6 0.000012269 -0.000008785 0.000036019 30 6 -0.000007845 0.000006755 -0.000013368 31 6 0.000078154 0.000016425 -0.000029344 32 1 0.000012649 -0.000017951 0.000012266 33 1 -0.000000283 0.000003430 -0.000005403 34 1 0.000004352 0.000001277 0.000001376 35 1 -0.000003658 0.000004052 0.000007998 36 1 -0.000005295 0.000002995 -0.000005703 37 1 -0.000003436 -0.000001134 -0.000007694 38 1 0.000005630 0.000017570 -0.000002219 39 1 0.000011084 0.000005907 0.000010632 40 1 0.000005262 -0.000000757 0.000001037 41 1 0.000001793 0.000002568 0.000005333 42 1 -0.000006417 0.000005733 0.000013151 43 1 0.000013857 -0.000002333 -0.000007649 44 1 -0.000003931 0.000006250 0.000003307 45 1 -0.000002317 -0.000005709 0.000016743 46 1 0.000001955 -0.000000236 0.000001545 47 1 0.000009043 0.000000198 0.000002588 48 1 -0.000001315 0.000005437 -0.000010222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150853 RMS 0.000028091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084061 RMS 0.000013056 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.90D-07 DEPred=-1.09D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.18D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00259 0.00319 0.00367 0.00643 Eigenvalues --- 0.00804 0.00889 0.01223 0.01450 0.01495 Eigenvalues --- 0.01625 0.01758 0.01762 0.02019 0.02035 Eigenvalues --- 0.02050 0.02110 0.02115 0.02140 0.02151 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02296 Eigenvalues --- 0.02363 0.02470 0.02484 0.02903 0.03262 Eigenvalues --- 0.03683 0.04633 0.04781 0.05119 0.05420 Eigenvalues --- 0.05492 0.05603 0.05688 0.05859 0.06217 Eigenvalues --- 0.07077 0.07818 0.08735 0.09439 0.12943 Eigenvalues --- 0.14905 0.15891 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16018 Eigenvalues --- 0.16024 0.16048 0.16126 0.16413 0.17305 Eigenvalues --- 0.17603 0.18876 0.19278 0.21797 0.22166 Eigenvalues --- 0.22529 0.23158 0.23569 0.23757 0.23966 Eigenvalues --- 0.24100 0.24467 0.24880 0.24984 0.25002 Eigenvalues --- 0.25081 0.25307 0.25365 0.25748 0.25854 Eigenvalues --- 0.26942 0.27066 0.28093 0.28587 0.29919 Eigenvalues --- 0.31035 0.31786 0.33147 0.33698 0.34585 Eigenvalues --- 0.34706 0.34762 0.34858 0.35053 0.35278 Eigenvalues --- 0.35378 0.35630 0.35650 0.35707 0.35761 Eigenvalues --- 0.35791 0.35831 0.36081 0.36175 0.36341 Eigenvalues --- 0.36424 0.38291 0.41014 0.41429 0.41939 Eigenvalues --- 0.42668 0.43041 0.44222 0.45187 0.45543 Eigenvalues --- 0.46315 0.46590 0.46979 0.47383 0.47577 Eigenvalues --- 0.47773 0.48255 0.48663 0.49695 0.50660 Eigenvalues --- 0.52042 0.53060 0.54124 0.59653 0.61552 Eigenvalues --- 0.64512 0.73393 1.37570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.45830571D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68489 0.39014 -0.54218 -0.53285 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00419229 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 -0.00005 0.00035 -0.00024 0.00011 3.33068 R2 3.25308 0.00002 -0.00018 0.00003 -0.00015 3.25293 R3 2.57906 -0.00002 0.00012 -0.00007 0.00005 2.57910 R4 2.56426 0.00008 -0.00020 0.00022 0.00001 2.56427 R5 2.68168 0.00004 -0.00023 0.00015 -0.00007 2.68161 R6 1.84169 0.00002 -0.00002 0.00003 0.00001 1.84170 R7 2.57225 0.00005 -0.00013 0.00008 -0.00005 2.57221 R8 2.75887 -0.00000 0.00006 0.00003 0.00008 2.75895 R9 2.54214 -0.00004 0.00003 -0.00010 -0.00007 2.54208 R10 2.45204 -0.00000 -0.00006 0.00004 -0.00002 2.45201 R11 2.61393 -0.00002 0.00015 -0.00005 0.00010 2.61403 R12 2.50166 0.00001 -0.00007 0.00002 -0.00006 2.50161 R13 2.50647 0.00001 0.00002 0.00005 0.00007 2.50654 R14 2.56654 -0.00003 0.00014 -0.00005 0.00009 2.56663 R15 2.18657 -0.00007 0.00006 -0.00004 0.00002 2.18659 R16 2.97157 0.00001 -0.00006 -0.00004 -0.00010 2.97147 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93635 R18 2.91738 0.00004 -0.00014 0.00005 -0.00009 2.91729 R19 2.90848 0.00002 -0.00007 0.00003 -0.00003 2.90845 R20 2.85804 0.00001 -0.00009 0.00004 -0.00005 2.85799 R21 2.06196 0.00001 -0.00002 0.00003 0.00000 2.06196 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05522 -0.00000 0.00000 0.00001 0.00001 2.05523 R24 2.63739 0.00005 -0.00018 0.00009 -0.00009 2.63730 R25 2.64410 -0.00003 0.00012 -0.00007 0.00005 2.64415 R26 2.05830 -0.00001 0.00003 -0.00001 0.00002 2.05832 R27 2.06237 0.00001 0.00001 0.00001 0.00002 2.06239 R28 2.06344 -0.00000 0.00002 -0.00001 0.00002 2.06346 R29 2.61742 0.00001 0.00004 0.00002 0.00006 2.61749 R30 2.63242 0.00003 -0.00009 0.00007 -0.00003 2.63239 R31 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R32 2.59419 0.00001 -0.00004 0.00004 0.00000 2.59419 R33 2.78540 0.00001 -0.00007 0.00001 -0.00006 2.78534 R34 2.61663 -0.00002 -0.00005 -0.00003 -0.00008 2.61655 R35 2.04420 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61496 -0.00004 0.00015 -0.00009 0.00006 2.61503 R37 2.04517 -0.00000 0.00001 -0.00001 -0.00001 2.04516 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03742 0.00000 -0.00003 0.00001 -0.00002 2.03740 R40 2.65636 -0.00001 0.00005 -0.00001 0.00004 2.65640 R41 2.65456 -0.00000 -0.00003 -0.00001 -0.00004 2.65452 R42 2.03956 0.00000 -0.00001 0.00001 0.00000 2.03957 R43 2.61840 -0.00002 0.00008 -0.00004 0.00003 2.61843 R44 2.04568 0.00002 -0.00004 0.00004 -0.00000 2.04568 R45 2.62139 0.00000 0.00002 0.00001 0.00003 2.62141 R46 2.04362 -0.00000 0.00002 -0.00001 0.00001 2.04363 R47 2.65416 0.00000 -0.00004 0.00001 -0.00003 2.65413 R48 2.04601 0.00001 -0.00004 0.00002 -0.00002 2.04599 R49 2.65101 -0.00001 0.00002 -0.00002 0.00000 2.65101 R50 2.04629 0.00001 -0.00005 0.00002 -0.00003 2.04626 R51 2.69834 0.00002 -0.00004 0.00003 -0.00001 2.69834 A1 1.55912 0.00001 -0.00007 0.00006 -0.00002 1.55911 A2 1.88852 0.00001 0.00003 0.00000 0.00003 1.88855 A3 2.10583 -0.00002 0.00008 -0.00003 0.00005 2.10589 A4 1.90575 0.00001 0.00000 0.00001 0.00002 1.90577 A5 2.27159 0.00001 -0.00009 0.00002 -0.00007 2.27152 A6 1.96526 0.00001 0.00003 -0.00000 0.00003 1.96529 A7 1.79814 -0.00000 0.00005 0.00000 0.00005 1.79819 A8 1.79870 0.00003 -0.00008 0.00005 -0.00003 1.79867 A9 1.87124 -0.00000 0.00008 -0.00003 0.00006 1.87129 A10 1.90226 -0.00001 0.00021 -0.00009 0.00012 1.90238 A11 1.92528 0.00000 -0.00001 -0.00004 -0.00005 1.92523 A12 1.92190 0.00001 -0.00015 0.00012 -0.00003 1.92187 A13 1.90844 -0.00000 0.00002 0.00003 0.00005 1.90849 A14 1.93373 0.00000 -0.00014 0.00000 -0.00014 1.93360 A15 1.94992 -0.00001 -0.00002 -0.00001 -0.00003 1.94989 A16 1.98263 0.00000 -0.00001 0.00005 0.00005 1.98268 A17 1.85311 0.00001 -0.00005 0.00009 0.00004 1.85316 A18 1.92262 0.00001 -0.00002 0.00006 0.00004 1.92266 A19 1.88741 -0.00000 -0.00002 -0.00008 -0.00010 1.88731 A20 1.86231 -0.00001 0.00012 -0.00013 -0.00001 1.86230 A21 1.96098 0.00001 -0.00003 0.00003 -0.00000 1.96098 A22 1.88629 -0.00001 -0.00005 -0.00001 -0.00006 1.88623 A23 1.87169 -0.00000 0.00005 -0.00004 0.00001 1.87170 A24 1.89731 -0.00000 0.00019 0.00002 0.00020 1.89752 A25 1.94502 -0.00000 -0.00012 0.00000 -0.00012 1.94490 A26 1.90092 0.00000 -0.00004 -0.00000 -0.00004 1.90088 A27 2.15138 -0.00000 0.00019 -0.00012 0.00007 2.15145 A28 2.10923 0.00000 -0.00007 0.00006 -0.00001 2.10922 A29 2.02254 0.00000 -0.00012 0.00006 -0.00006 2.02248 A30 1.93460 -0.00001 0.00011 -0.00003 0.00008 1.93468 A31 1.93260 -0.00000 -0.00000 -0.00002 -0.00002 1.93258 A32 1.91358 0.00001 0.00001 0.00005 0.00006 1.91364 A33 1.89922 0.00000 -0.00004 -0.00002 -0.00005 1.89917 A34 1.89499 0.00000 -0.00008 0.00001 -0.00007 1.89492 A35 1.88782 -0.00000 -0.00001 0.00001 -0.00001 1.88782 A36 1.97703 -0.00000 -0.00004 0.00001 -0.00003 1.97700 A37 2.10083 -0.00000 -0.00016 -0.00001 -0.00017 2.10066 A38 2.20464 0.00000 0.00021 -0.00000 0.00020 2.20484 A39 2.08505 0.00002 -0.00004 0.00003 -0.00001 2.08504 A40 2.03263 -0.00001 -0.00008 0.00003 -0.00005 2.03257 A41 2.16551 -0.00001 0.00012 -0.00005 0.00007 2.16557 A42 2.13611 -0.00000 0.00003 -0.00002 0.00001 2.13612 A43 2.06499 -0.00001 0.00015 -0.00003 0.00011 2.06511 A44 2.08204 0.00002 -0.00017 0.00005 -0.00012 2.08192 A45 1.99640 -0.00001 -0.00010 0.00000 -0.00010 1.99630 A46 2.08302 0.00000 -0.00005 0.00001 -0.00004 2.08298 A47 2.20376 0.00000 0.00016 -0.00002 0.00014 2.20390 A48 2.04288 -0.00001 0.00006 -0.00006 0.00000 2.04288 A49 2.11286 0.00000 -0.00008 -0.00000 -0.00008 2.11278 A50 2.12744 0.00001 0.00002 0.00006 0.00008 2.12752 A51 2.06384 -0.00001 0.00010 -0.00007 0.00003 2.06387 A52 2.11856 0.00000 -0.00007 0.00000 -0.00007 2.11849 A53 2.10078 0.00000 -0.00003 0.00007 0.00004 2.10082 A54 1.92586 -0.00002 0.00003 -0.00003 -0.00000 1.92586 A55 2.14695 0.00002 -0.00015 0.00008 -0.00006 2.14688 A56 2.21037 -0.00000 0.00012 -0.00006 0.00006 2.21044 A57 1.92692 -0.00002 0.00019 -0.00007 0.00011 1.92703 A58 2.10181 0.00002 -0.00030 0.00010 -0.00020 2.10162 A59 2.25445 -0.00000 0.00011 -0.00003 0.00009 2.25454 A60 2.06561 -0.00002 0.00014 -0.00008 0.00005 2.06566 A61 2.08209 -0.00001 0.00005 -0.00006 -0.00001 2.08209 A62 2.13548 0.00003 -0.00019 0.00014 -0.00005 2.13544 A63 2.12121 -0.00001 0.00020 -0.00005 0.00015 2.12136 A64 2.09437 0.00001 -0.00008 0.00004 -0.00004 2.09433 A65 2.06761 0.00000 -0.00012 0.00000 -0.00012 2.06749 A66 1.99630 -0.00002 0.00000 -0.00004 -0.00004 1.99627 A67 2.12703 0.00001 0.00002 0.00005 0.00006 2.12709 A68 2.15985 0.00000 -0.00002 -0.00000 -0.00002 2.15982 A69 2.11246 -0.00000 0.00004 -0.00000 0.00004 2.11250 A70 2.10138 -0.00000 0.00016 -0.00001 0.00015 2.10153 A71 2.06933 0.00000 -0.00020 0.00002 -0.00019 2.06914 A72 2.11214 -0.00001 0.00012 -0.00002 0.00010 2.11224 A73 2.07913 0.00000 -0.00003 0.00003 0.00000 2.07913 A74 2.09191 0.00001 -0.00009 -0.00001 -0.00010 2.09181 A75 2.09258 0.00001 0.00002 0.00003 0.00005 2.09262 A76 2.09681 -0.00000 -0.00006 -0.00002 -0.00008 2.09673 A77 2.09380 -0.00001 0.00004 -0.00001 0.00003 2.09382 A78 2.09268 0.00001 -0.00003 0.00003 -0.00000 2.09268 A79 2.09734 -0.00001 0.00003 -0.00003 -0.00001 2.09734 A80 2.09316 -0.00000 0.00000 0.00000 0.00001 2.09317 A81 2.08889 -0.00001 -0.00002 -0.00004 -0.00006 2.08883 A82 2.09656 0.00001 0.00003 0.00003 0.00006 2.09662 A83 2.09774 0.00001 -0.00001 0.00001 0.00000 2.09774 A84 3.14119 0.00001 -0.00009 0.00013 0.00003 3.14123 A85 3.14124 -0.00001 0.00034 -0.00035 -0.00001 3.14123 D1 0.00896 0.00000 -0.00001 0.00009 0.00008 0.00904 D2 3.11310 0.00000 0.00016 -0.00002 0.00014 3.11324 D3 -0.00558 -0.00000 0.00012 -0.00006 0.00005 -0.00553 D4 3.13324 0.00000 0.00052 0.00002 0.00055 3.13378 D5 -2.77803 -0.00000 0.00074 -0.00026 0.00049 -2.77754 D6 -0.69811 0.00001 0.00072 -0.00017 0.00055 -0.69756 D7 1.42861 0.00000 0.00068 -0.00025 0.00043 1.42904 D8 -3.14045 -0.00000 0.00015 -0.00003 0.00012 -3.14033 D9 -0.00368 0.00000 -0.00018 0.00018 -0.00000 -0.00368 D10 -1.00492 -0.00000 0.00035 -0.00012 0.00022 -1.00470 D11 1.08838 -0.00000 0.00052 -0.00009 0.00044 1.08882 D12 3.13527 -0.00000 0.00048 -0.00012 0.00036 3.13564 D13 2.14263 -0.00001 0.00075 -0.00038 0.00037 2.14300 D14 -2.04725 -0.00001 0.00093 -0.00035 0.00058 -2.04667 D15 -0.00036 -0.00001 0.00089 -0.00038 0.00051 0.00015 D16 0.00006 -0.00000 0.00020 -0.00017 0.00003 0.00009 D17 -3.13685 -0.00000 -0.00005 -0.00005 -0.00010 -3.13695 D18 3.13622 0.00000 -0.00017 0.00007 -0.00010 3.13612 D19 -0.00069 0.00001 -0.00042 0.00019 -0.00023 -0.00093 D20 -0.00970 -0.00000 -0.00010 -0.00009 -0.00019 -0.00989 D21 -3.11119 -0.00000 -0.00027 0.00002 -0.00025 -3.11144 D22 0.00537 -0.00000 0.00020 0.00004 0.00024 0.00561 D23 -3.13441 -0.00000 -0.00016 -0.00001 -0.00017 -3.13458 D24 0.00623 -0.00001 0.00011 -0.00013 -0.00002 0.00621 D25 -3.13852 -0.00000 0.00005 -0.00005 0.00000 -3.13852 D26 0.00350 -0.00000 -0.00013 0.00008 -0.00004 0.00346 D27 3.14020 -0.00000 0.00013 -0.00004 0.00009 3.14029 D28 -0.00624 0.00000 0.00001 0.00003 0.00004 -0.00619 D29 3.13858 -0.00000 0.00006 -0.00005 0.00001 3.13860 D30 -0.92235 -0.00001 -0.00012 0.00009 -0.00004 -0.92239 D31 1.26573 0.00000 -0.00018 0.00021 0.00003 1.26577 D32 -2.97625 -0.00000 -0.00006 0.00013 0.00007 -2.97617 D33 -2.98959 0.00000 -0.00034 0.00014 -0.00020 -2.98979 D34 -0.80150 0.00001 -0.00039 0.00026 -0.00013 -0.80163 D35 1.23970 0.00001 -0.00027 0.00018 -0.00009 1.23961 D36 1.16501 -0.00001 -0.00008 0.00004 -0.00004 1.16497 D37 -2.93009 0.00000 -0.00013 0.00016 0.00003 -2.93006 D38 -0.88888 -0.00000 -0.00001 0.00008 0.00007 -0.88881 D39 1.14111 -0.00000 -0.00067 0.00025 -0.00042 1.14069 D40 -0.94578 0.00000 -0.00071 0.00023 -0.00048 -0.94626 D41 -3.04096 -0.00000 -0.00071 0.00022 -0.00049 -3.04145 D42 -3.09399 -0.00000 -0.00054 0.00024 -0.00030 -3.09429 D43 1.10230 -0.00000 -0.00058 0.00022 -0.00036 1.10194 D44 -0.99288 -0.00000 -0.00058 0.00021 -0.00037 -0.99325 D45 -0.98048 0.00000 -0.00071 0.00036 -0.00035 -0.98083 D46 -3.06736 0.00001 -0.00075 0.00034 -0.00041 -3.06778 D47 1.12064 0.00001 -0.00075 0.00033 -0.00042 1.12022 D48 -3.10416 0.00001 -0.00039 0.00023 -0.00016 -3.10433 D49 0.04753 0.00000 -0.00035 0.00013 -0.00022 0.04731 D50 1.12529 0.00001 -0.00050 0.00027 -0.00023 1.12506 D51 -2.00621 0.00001 -0.00045 0.00017 -0.00029 -2.00650 D52 -0.99616 -0.00001 -0.00023 0.00009 -0.00014 -0.99630 D53 2.15552 -0.00001 -0.00018 -0.00001 -0.00019 2.15533 D54 1.12833 -0.00000 -0.00075 0.00041 -0.00034 1.12799 D55 -0.98130 0.00000 -0.00078 0.00047 -0.00031 -0.98161 D56 -3.06301 -0.00000 -0.00077 0.00044 -0.00033 -3.06334 D57 -1.09255 -0.00000 -0.00071 0.00030 -0.00041 -1.09296 D58 3.08101 -0.00000 -0.00074 0.00035 -0.00039 3.08062 D59 0.99929 -0.00000 -0.00073 0.00033 -0.00040 0.99889 D60 -3.12167 0.00001 -0.00083 0.00047 -0.00036 -3.12203 D61 1.05189 0.00001 -0.00086 0.00052 -0.00034 1.05155 D62 -1.02982 0.00001 -0.00085 0.00050 -0.00036 -1.03018 D63 1.92054 0.00001 0.00044 0.00006 0.00050 1.92104 D64 -1.26375 0.00000 0.00063 -0.00007 0.00056 -1.26319 D65 -2.16007 0.00000 0.00039 0.00014 0.00053 -2.15954 D66 0.93883 -0.00000 0.00057 0.00002 0.00059 0.93942 D67 -0.11530 -0.00000 0.00042 0.00000 0.00042 -0.11487 D68 2.98360 -0.00000 0.00061 -0.00012 0.00049 2.98409 D69 0.00681 0.00000 -0.00007 -0.00003 -0.00010 0.00671 D70 -3.13520 -0.00000 -0.00005 -0.00006 -0.00011 -3.13531 D71 3.13877 0.00000 -0.00011 0.00007 -0.00004 3.13872 D72 -0.00324 0.00000 -0.00009 0.00003 -0.00006 -0.00330 D73 3.13527 -0.00000 0.00008 0.00003 0.00010 3.13537 D74 0.00285 -0.00000 0.00010 0.00001 0.00012 0.00297 D75 0.00306 -0.00000 0.00011 -0.00006 0.00005 0.00311 D76 -3.12936 -0.00000 0.00014 -0.00008 0.00007 -3.12929 D77 -3.14050 -0.00000 0.00005 -0.00003 0.00002 -3.14048 D78 0.00156 -0.00000 0.00003 -0.00003 -0.00000 0.00156 D79 0.00150 0.00000 0.00004 -0.00000 0.00004 0.00153 D80 -3.13963 0.00000 0.00001 -0.00000 0.00001 -3.13961 D81 -0.00122 0.00000 -0.00008 0.00006 -0.00002 -0.00124 D82 -3.14024 -0.00000 -0.00002 0.00000 -0.00002 -3.14025 D83 3.13111 0.00000 -0.00011 0.00007 -0.00004 3.13107 D84 -0.00790 0.00000 -0.00005 0.00001 -0.00003 -0.00793 D85 0.00154 0.00000 -0.00020 0.00003 -0.00017 0.00137 D86 -3.13696 -0.00000 -0.00065 -0.00007 -0.00072 -3.13769 D87 3.14117 0.00000 0.00018 0.00008 0.00027 3.14144 D88 0.00266 -0.00000 -0.00027 -0.00001 -0.00028 0.00238 D89 -3.04872 -0.00001 -0.00735 -0.00013 -0.00748 -3.05620 D90 0.09385 -0.00001 -0.00742 -0.00010 -0.00752 0.08633 D91 0.09492 -0.00001 -0.00775 -0.00019 -0.00794 0.08698 D92 -3.04569 -0.00001 -0.00782 -0.00016 -0.00798 -3.05367 D93 -3.14148 0.00000 -0.00001 0.00002 0.00002 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D95 -0.00036 0.00000 0.00002 0.00002 0.00004 -0.00032 D96 -3.14148 -0.00000 0.00003 -0.00001 0.00002 -3.14145 D97 3.14136 -0.00000 0.00003 -0.00005 -0.00002 3.14134 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00001 -0.00072 D99 -0.00278 -0.00000 -0.00003 0.00000 -0.00003 -0.00281 D100 3.13833 0.00000 -0.00004 0.00003 -0.00001 3.13832 D101 -3.13691 -0.00000 -0.00042 0.00001 -0.00040 -3.13731 D102 0.01072 -0.00000 -0.00083 0.00002 -0.00081 0.00991 D103 0.00372 -0.00000 -0.00035 -0.00002 -0.00037 0.00336 D104 -3.13183 -0.00000 -0.00076 -0.00001 -0.00077 -3.13260 D105 3.13778 -0.00000 0.00035 -0.00001 0.00034 3.13812 D106 -0.00255 -0.00000 0.00028 -0.00004 0.00024 -0.00231 D107 -0.00287 0.00000 0.00028 0.00002 0.00030 -0.00256 D108 3.13998 0.00000 0.00021 -0.00001 0.00020 3.14019 D109 -0.00208 0.00000 0.00018 0.00001 0.00019 -0.00189 D110 -3.14053 -0.00000 -0.00005 -0.00001 -0.00006 -3.14058 D111 3.13359 0.00000 0.00059 0.00000 0.00059 3.13418 D112 -0.00486 0.00000 0.00036 -0.00001 0.00034 -0.00452 D113 0.00038 -0.00000 -0.00005 -0.00001 -0.00007 0.00031 D114 -3.14010 -0.00000 -0.00011 -0.00001 -0.00012 -3.14021 D115 3.14070 0.00000 0.00002 0.00002 0.00003 3.14074 D116 0.00023 0.00000 -0.00004 0.00002 -0.00002 0.00021 D117 -0.00049 0.00000 0.00005 0.00000 0.00005 -0.00044 D118 3.14142 -0.00000 -0.00004 0.00000 -0.00004 3.14138 D119 3.13796 0.00000 0.00028 0.00002 0.00030 3.13827 D120 -0.00331 0.00000 0.00019 0.00002 0.00021 -0.00310 D121 0.00133 -0.00000 -0.00012 0.00000 -0.00012 0.00122 D122 -3.14058 0.00000 -0.00002 0.00000 -0.00002 -3.14060 D123 -3.14138 -0.00000 -0.00006 -0.00000 -0.00006 -3.14144 D124 -0.00010 0.00000 0.00003 -0.00000 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.027676 0.001800 NO RMS Displacement 0.004192 0.001200 NO Predicted change in Energy=-1.488114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750787 -1.701907 2.554476 2 9 0 -3.579479 -1.147382 1.750326 3 9 0 -7.060920 -1.205400 -1.394829 4 8 0 -0.921120 0.299308 -1.306302 5 7 0 -2.142443 2.081913 0.707144 6 7 0 1.561976 -1.011539 0.217228 7 7 0 -1.829760 2.806489 -0.401890 8 7 0 -3.451630 3.840066 0.773960 9 7 0 8.716139 0.914117 -1.615262 10 6 0 -1.589370 -0.201816 -0.159129 11 6 0 -0.888052 -1.552897 0.234940 12 6 0 -1.452497 0.828151 0.996245 13 6 0 -3.075242 -0.471334 -0.479666 14 6 0 -0.812106 -2.523949 -0.956725 15 6 0 0.483528 -1.367745 0.844687 16 6 0 -3.992238 -0.928130 0.468044 17 6 0 -3.577718 -0.275351 -1.770764 18 6 0 2.668745 -0.966260 1.045775 19 6 0 -5.326675 -1.182153 0.197323 20 6 0 -4.910488 -0.515365 -2.097213 21 6 0 -3.110613 2.717025 1.391883 22 6 0 2.414304 -1.309200 2.350458 23 6 0 -5.758303 -0.965091 -1.100272 24 6 0 3.973655 -0.569442 0.486986 25 6 0 -2.644225 3.846714 -0.318176 26 6 0 5.146580 -0.605008 1.260937 27 6 0 4.065282 -0.142118 -0.848010 28 6 0 6.367062 -0.224802 0.726343 29 6 0 5.281691 0.240044 -1.394457 30 6 0 6.443758 0.202136 -0.609499 31 6 0 7.698902 0.595291 -1.165319 32 1 0 -1.514397 -2.007505 1.004107 33 1 0 -0.395341 1.050071 1.143741 34 1 0 -1.864243 0.440413 1.925199 35 1 0 -0.178622 -2.120644 -1.745671 36 1 0 -1.806358 -2.712374 -1.365446 37 1 0 -0.393187 -3.477057 -0.627460 38 1 0 -1.098754 1.255534 -1.368727 39 1 0 -2.898387 0.066993 -2.539097 40 1 0 -5.995856 -1.533993 0.971000 41 1 0 -5.281521 -0.359385 -3.101840 42 1 0 -3.524101 2.337933 2.313479 43 1 0 3.091813 -1.351554 3.188066 44 1 0 -2.650214 4.627278 -1.063532 45 1 0 5.113666 -0.937016 2.290768 46 1 0 3.169828 -0.111827 -1.453621 47 1 0 7.261527 -0.258808 1.335438 48 1 0 5.336217 0.568393 -2.424866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439072 0.000000 3 F 8.767343 4.692100 0.000000 4 O 4.658942 4.301484 6.322115 0.000000 5 N 5.108885 3.685329 6.278227 2.953519 0.000000 6 N 2.568533 5.366880 8.774432 3.194562 4.850998 7 N 5.977035 4.829767 6.666800 2.815944 1.361153 8 N 7.179416 5.083727 6.571708 4.823686 2.193066 9 N 9.363606 12.913527 15.920319 9.661791 11.165398 10 C 3.884619 2.915587 5.698420 1.419046 2.504343 11 C 2.843984 3.115223 6.393841 2.409810 3.874056 12 C 3.699153 2.999237 6.427051 2.421521 1.459974 13 C 5.035755 2.384148 4.154757 2.432583 2.966092 14 C 3.930257 4.108700 6.401420 2.846905 5.074665 15 C 1.762518 4.168545 7.871499 3.062491 4.337601 16 C 5.239104 1.364803 3.600554 3.753223 3.541083 17 C 6.283210 3.627468 3.624778 2.757440 3.709007 18 C 2.548709 6.290429 10.033949 4.474490 5.705573 19 C 6.539256 2.337889 2.354378 4.885134 4.588396 20 C 7.422677 4.120023 2.365133 4.147806 4.719358 21 C 5.982390 3.909214 6.225440 4.233136 1.345209 22 C 1.721374 6.025925 10.189103 5.204252 5.913042 23 C 7.501223 3.592550 1.356954 5.003948 5.062157 24 C 3.992977 7.679836 11.211937 5.284831 6.669694 25 C 7.110937 5.485836 6.796340 4.065658 2.101806 26 C 4.711626 8.756585 12.507463 6.650225 7.788202 27 C 4.999572 8.136601 11.190261 5.026837 6.775003 28 C 6.088222 10.041582 13.629808 7.584453 8.816631 29 C 6.316196 9.504470 12.426961 6.203720 7.932653 30 C 6.785723 10.385339 13.600524 7.398406 8.887630 31 C 8.209158 11.778785 14.871029 8.626253 10.127597 32 H 2.761900 2.358224 6.096080 3.318337 4.148008 33 H 3.298054 3.916054 7.480738 2.615875 2.075495 34 H 3.438591 2.343866 6.382534 3.369272 2.062904 35 H 4.419322 4.973436 6.951747 2.569147 5.247321 36 H 4.788092 3.911674 5.466467 3.139645 5.233906 37 H 3.818973 4.608005 7.085757 3.873044 5.978562 38 H 5.249646 4.653654 6.450140 0.974586 2.466055 39 H 6.510757 4.509739 4.500558 2.341653 3.894795 40 H 6.932012 2.568208 2.615241 5.856624 5.290859 41 H 8.377650 5.202058 2.606893 4.761400 5.506551 42 H 5.886684 3.530953 6.230237 4.902481 2.134207 43 H 2.450425 6.827511 11.140120 6.247265 6.733580 44 H 8.044586 6.490611 7.320124 4.666908 3.141975 45 H 4.437263 8.712468 12.723058 7.133446 8.017039 46 H 4.944184 7.542599 10.289197 4.114193 6.140164 47 H 6.779256 10.885270 14.611054 8.616612 9.711250 48 H 7.139627 9.993285 12.565681 6.362221 8.248065 6 7 8 9 10 6 N 0.000000 7 N 5.144367 0.000000 8 N 6.998876 2.254189 0.000000 9 N 7.632053 10.782825 12.740650 0.000000 10 C 3.275405 3.027642 4.547029 10.467529 0.000000 11 C 2.509187 4.505175 5.995542 10.087115 1.572437 12 C 3.616403 2.451720 3.621820 10.498977 1.553852 13 C 4.720304 3.507335 4.505710 11.926681 1.543761 14 C 3.049888 5.455000 7.103735 10.150933 2.575384 15 C 1.297550 4.932492 6.527769 8.890114 2.581462 16 C 5.560499 4.402326 4.808486 13.009108 2.587403 17 C 5.559725 3.798277 4.840266 12.352244 2.560528 18 C 1.383286 6.046975 7.786761 6.869346 4.490848 19 C 6.890792 5.338233 5.391752 14.313645 3.880150 20 C 6.891706 4.837325 5.416796 13.709874 3.858018 21 C 6.092215 2.205949 1.326403 12.335536 3.638605 22 C 2.316405 6.521226 7.963006 7.770663 4.853219 23 C 7.438041 5.490538 5.650046 14.605003 4.341468 24 C 2.466661 6.772491 8.640659 5.395512 5.612474 25 C 6.448364 1.323794 1.358201 11.804254 4.186718 26 C 3.755527 7.941827 9.691494 4.829287 6.895809 27 C 2.856075 6.606422 8.659823 4.830609 5.696772 28 C 4.895611 8.811896 10.626953 3.506910 8.005586 29 C 4.242673 7.625258 9.691909 3.506931 6.995196 30 C 5.097871 8.676223 10.633307 2.584994 8.055878 31 C 6.492704 9.811605 11.773858 1.157096 9.376555 32 H 3.327942 5.025020 6.164409 10.957228 2.149245 33 H 2.989942 2.744365 4.154722 9.521011 2.165733 34 H 4.094423 3.318862 3.924639 11.167083 2.198280 35 H 2.848293 5.367368 7.251978 9.399126 2.861683 36 H 4.091867 5.602395 7.086498 11.132690 2.793777 37 H 3.258057 6.449618 8.053468 10.160609 3.518152 38 H 3.838536 1.968401 4.099627 9.823923 1.956451 39 H 5.353073 3.635169 5.051584 11.681964 2.729474 40 H 7.613274 6.170978 5.949153 15.136869 4.740148 41 H 7.633804 5.406213 6.000476 14.133867 4.724019 42 H 6.440606 3.234744 2.152156 12.933898 4.038230 43 H 3.358852 7.375566 8.694681 7.735521 5.868482 44 H 7.153960 2.103851 2.153682 11.970211 5.026279 45 H 4.113347 8.335190 9.923987 5.626863 7.174483 46 H 2.487249 5.883755 8.026412 5.642717 4.932928 47 H 5.856781 9.750172 11.484240 3.492604 8.976378 48 H 4.870497 7.775135 9.907703 3.492686 7.327383 11 12 13 14 15 11 C 0.000000 12 C 2.562727 0.000000 13 C 2.542487 2.549564 0.000000 14 C 1.539083 3.932018 3.092345 0.000000 15 C 1.512384 2.931402 3.901578 2.502112 0.000000 16 C 3.175003 3.132699 1.395600 3.832733 4.513048 17 C 3.590164 3.659320 1.399223 3.656154 4.952538 18 C 3.694916 4.495219 5.963666 4.307288 2.230874 19 C 4.454238 4.437212 2.456120 4.849080 5.849101 20 C 4.763969 4.830344 2.446737 4.704451 6.202962 21 C 4.950810 2.544351 3.697239 6.186024 5.468328 22 C 3.929422 4.621072 6.232715 4.777321 2.449218 23 C 5.084059 5.113812 2.797814 5.188016 6.550226 24 C 4.966579 5.626343 7.115546 5.367301 3.598086 25 C 5.704899 3.501378 4.342510 6.659561 6.190773 26 C 6.194187 6.758093 8.405113 6.641258 4.743320 27 C 5.262945 5.898184 7.157593 5.428983 4.146847 28 C 7.392022 7.894748 9.522203 7.723941 5.994689 29 C 6.628371 7.170120 8.436897 6.705642 5.533635 30 C 7.586083 8.082150 9.543678 7.758845 6.332734 31 C 8.961652 9.406098 10.848501 9.066997 7.743077 32 H 1.091144 2.836342 2.645306 2.145878 2.103905 33 H 2.800737 1.090221 3.483102 4.166446 2.589918 34 H 2.789840 1.087580 2.842741 4.266137 3.154199 35 H 2.179093 4.223299 3.565585 1.089216 2.777635 36 H 2.179200 4.270611 2.723404 1.091372 3.454894 37 H 2.165876 4.721585 4.031083 1.091935 2.717544 38 H 3.240899 2.429173 2.771102 3.812664 3.779472 39 H 3.789561 3.894689 2.135961 3.683673 4.994578 40 H 5.160601 5.120788 3.429820 5.618487 6.482747 41 H 5.644567 5.732885 3.428701 5.409485 7.058870 42 H 5.138836 2.882029 3.986869 6.456551 5.652476 43 H 4.959921 5.495993 7.229081 5.813294 3.506399 44 H 6.556356 4.484482 5.149504 7.384450 7.028651 45 H 6.373881 6.921423 8.657389 6.941134 4.869790 46 H 4.625398 5.315194 6.330776 4.681991 3.751767 47 H 8.324746 8.788102 10.497074 8.693011 6.885626 48 H 7.093374 7.606452 8.695831 7.037038 6.163375 16 17 18 19 20 16 C 0.000000 17 C 2.368589 0.000000 18 C 6.686099 6.886839 0.000000 19 C 1.385114 2.784692 8.043210 0.000000 20 C 2.755740 1.393001 8.217448 2.425431 0.000000 21 C 3.862369 4.378908 6.862022 4.641281 5.085438 22 C 6.688234 7.345587 1.372787 8.035850 8.606075 23 C 2.362196 2.383328 8.696014 1.384620 1.383812 24 C 7.973987 7.887152 1.473940 9.324991 9.252514 25 C 5.023388 4.469099 7.297447 5.722830 5.227681 26 C 9.178839 9.241930 2.513258 10.542933 10.603293 27 C 8.202038 7.699654 2.493180 9.507010 9.069965 28 C 10.386361 10.253621 3.785412 11.744780 11.629275 29 C 9.530966 8.882363 3.773247 10.820991 10.244268 30 C 10.552185 10.099828 4.284368 11.878986 11.473753 31 C 11.902581 11.326373 5.712255 13.216722 12.692466 32 H 2.755378 3.867501 4.310987 3.983161 4.835091 33 H 4.160230 4.514268 3.669307 5.495142 5.774161 34 H 2.919687 4.136237 4.827017 4.196035 5.135457 35 H 4.567963 3.867763 4.151178 5.581974 5.009097 36 H 3.365009 3.039914 5.374891 4.144449 3.872719 37 H 4.544263 4.658251 4.298749 5.503286 5.598018 38 H 4.063787 2.941174 4.996022 5.125441 4.265687 39 H 3.351072 1.081215 6.701632 3.865869 2.140784 40 H 2.152793 3.866374 8.683503 1.081745 3.410214 41 H 3.837942 2.163739 8.987644 3.400509 1.082252 42 H 3.780470 4.849039 7.132749 4.485354 5.433009 43 H 7.600104 8.380385 2.217396 8.935557 9.626536 44 H 5.916867 5.039465 8.001760 6.519408 5.711752 45 H 9.286543 9.616340 2.743811 10.650977 10.950609 46 H 7.460183 6.756974 2.688517 8.721340 8.115944 47 H 11.306971 11.275549 4.655968 12.673228 12.649382 48 H 9.880718 8.977638 4.638525 11.119242 10.309066 21 22 23 24 25 21 C 0.000000 22 C 6.903191 0.000000 23 C 5.174850 8.877919 0.000000 24 C 7.861715 2.539950 9.868483 0.000000 25 C 2.101908 7.700245 5.784689 7.996691 0.000000 26 C 8.901364 3.024612 11.163398 1.405709 9.110877 27 C 8.042716 3.783914 9.861224 1.404712 7.823617 28 C 9.946035 4.408851 12.284504 2.429910 9.943417 29 C 9.183131 4.964520 11.109472 2.430238 8.774201 30 C 10.080486 5.223216 12.267583 2.810520 9.795879 31 C 11.308697 6.626820 13.547523 4.238417 10.875186 32 H 5.001945 4.211292 4.850338 5.696855 6.107113 33 H 3.195780 3.862179 6.152873 4.705558 3.875035 34 H 2.649683 4.641977 5.127633 6.096665 4.152588 35 H 6.468682 4.915281 5.734517 4.963104 6.612587 36 H 6.227545 5.795760 4.329109 6.436786 6.694806 37 H 7.058951 4.631372 5.942895 5.363350 7.668145 38 H 3.715440 5.722916 5.168621 5.701188 3.194738 39 H 4.745557 7.350261 3.363709 7.535728 4.391284 40 H 5.154893 8.525504 2.161076 10.027751 6.468958 41 H 5.862651 9.479210 2.144872 9.928851 5.691694 42 H 1.078899 6.969045 5.249317 8.246530 3.158515 43 H 7.632148 1.078146 9.841938 2.947063 8.498109 44 H 3.144853 8.517420 6.398137 8.560704 1.079292 45 H 9.044267 2.725553 11.388576 2.165263 9.480271 46 H 7.452733 4.059007 8.975769 2.149770 7.124780 47 H 10.790739 5.062525 13.264520 3.409760 10.849593 48 H 9.514889 5.904799 11.278054 3.410297 8.881046 26 27 28 29 30 26 C 0.000000 27 C 2.414774 0.000000 28 C 1.385613 2.789914 0.000000 29 C 2.789890 1.387193 2.427325 0.000000 30 C 2.415095 2.415067 1.404504 1.402853 0.000000 31 C 3.720454 3.721243 2.454533 2.453897 1.427898 32 H 6.811870 6.167886 8.085331 7.549265 8.415371 33 H 5.784973 5.028473 6.894173 6.271148 7.110986 34 H 7.119395 6.571856 8.344708 7.881919 8.689324 35 H 6.300367 4.767713 7.249211 5.959130 7.109298 36 H 7.725428 6.430405 8.795931 7.678415 8.782383 37 H 6.519488 5.572109 7.623051 6.827105 7.764058 38 H 7.027158 5.375113 7.894246 6.460802 7.653468 39 H 8.922630 7.169113 9.828366 8.261587 9.540298 40 H 11.184854 10.318556 12.434451 11.658716 12.659231 41 H 11.306611 9.617155 12.262242 10.717085 12.000385 42 H 9.216803 8.587455 10.340295 9.782224 10.604888 43 H 2.914314 4.324383 4.249342 5.322431 5.298207 44 H 9.673158 8.239628 10.395076 9.070417 10.123654 45 H 1.082527 3.403367 2.127364 3.872285 3.387973 46 H 3.394054 1.081444 3.871346 2.141794 3.395547 47 H 2.144389 3.872602 1.082691 3.408949 2.159628 48 H 3.872722 2.146294 3.409094 1.082834 2.157858 31 32 33 34 35 31 C 0.000000 32 H 9.816610 0.000000 33 H 8.429433 3.258920 0.000000 34 H 10.051319 2.638770 1.772013 0.000000 35 H 8.352754 3.059146 4.295243 4.782846 0.000000 36 H 10.066313 2.489350 4.737403 4.557605 1.773200 37 H 9.074977 2.465503 4.861281 4.901698 1.770957 38 H 8.824740 4.055925 2.617155 3.478554 3.519561 39 H 10.699013 4.332813 4.560151 4.597699 3.579441 40 H 14.022984 4.506527 6.170332 4.677500 6.447067 41 H 13.158757 5.810880 6.624672 6.130953 5.566040 42 H 11.878326 4.963487 3.579946 2.550778 6.895494 43 H 6.630795 5.139758 4.701841 5.419268 5.969004 44 H 11.107271 7.041702 4.770002 5.203854 7.218624 45 H 4.579951 6.836129 5.967691 7.121949 6.760335 46 H 4.593000 5.619252 4.561439 6.087960 3.915707 47 H 2.678538 8.954583 7.770298 9.171500 8.265319 48 H 2.677585 8.082328 6.768879 8.413445 6.172980 36 37 38 39 40 36 H 0.000000 37 H 1.768168 0.000000 38 H 4.030510 4.841975 0.000000 39 H 3.208561 4.742433 2.453787 0.000000 40 H 4.939580 6.141700 6.102245 4.947551 0.000000 41 H 4.541847 6.303828 4.806993 2.485519 4.298606 42 H 6.480026 7.229513 4.540103 5.394088 4.785775 43 H 6.824836 5.587595 6.717300 8.408041 9.355981 44 H 7.394169 8.424047 3.724088 4.799487 7.300267 45 H 8.025368 6.730029 7.536136 9.408965 11.203555 46 H 5.615429 4.970149 4.483043 6.167127 9.587028 47 H 9.774523 8.532569 8.916280 10.878512 13.323555 48 H 7.931090 7.240331 6.557167 8.250645 12.015316 41 42 43 44 45 41 H 0.000000 42 H 6.299979 0.000000 43 H 10.519507 7.625452 0.000000 44 H 5.995438 4.172407 9.316297 0.000000 45 H 11.724922 9.237793 2.250528 10.123761 0.000000 46 H 8.614128 8.062323 4.805026 7.515595 4.298825 47 H 13.305172 11.136848 4.691785 11.308029 2.446616 48 H 10.679673 10.202373 6.342599 9.061504 4.955098 46 47 48 46 H 0.000000 47 H 4.954035 0.000000 48 H 2.469668 4.304761 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701285 0.0615923 0.0586448 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9370666844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000048 -0.000204 -0.000007 Rot= 1.000000 -0.000157 -0.000014 0.000016 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1638 719. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1456 725. Error on total polarization charges = 0.02227 SCF Done: E(RB3LYP) = -1795.82541685 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050265 0.000000653 -0.000086359 2 9 -0.000020281 0.000002911 -0.000023665 3 9 -0.000074637 -0.000012487 -0.000011540 4 8 0.000039774 0.000018969 -0.000030244 5 7 -0.000018299 -0.000007963 0.000098674 6 7 0.000015304 0.000001416 0.000037273 7 7 0.000046592 -0.000004629 -0.000053456 8 7 0.000054643 -0.000039348 -0.000038117 9 7 -0.000084199 -0.000020926 0.000032721 10 6 -0.000005320 -0.000023543 0.000090286 11 6 -0.000001966 0.000009959 -0.000035859 12 6 0.000001895 0.000034093 -0.000032574 13 6 -0.000035121 0.000009706 -0.000137452 14 6 0.000009948 -0.000035641 -0.000032894 15 6 0.000021762 -0.000012137 0.000093734 16 6 -0.000019752 -0.000024969 0.000092849 17 6 0.000014320 0.000002200 0.000022383 18 6 -0.000055292 -0.000006743 -0.000033488 19 6 -0.000020453 -0.000009809 0.000017221 20 6 -0.000081402 -0.000028169 0.000017369 21 6 -0.000013398 -0.000019344 -0.000022036 22 6 0.000034236 0.000001310 0.000043381 23 6 0.000153717 0.000044843 -0.000025785 24 6 0.000047543 0.000000710 -0.000004136 25 6 -0.000055247 0.000036030 0.000057638 26 6 0.000026924 0.000019049 -0.000024172 27 6 -0.000010181 0.000018091 -0.000058429 28 6 -0.000068197 -0.000020836 0.000014494 29 6 0.000009542 -0.000017045 0.000057838 30 6 -0.000016805 0.000008805 -0.000028992 31 6 0.000102077 0.000026510 -0.000038714 32 1 0.000016041 -0.000011304 0.000014623 33 1 0.000001944 -0.000005396 -0.000016976 34 1 0.000004900 0.000009363 0.000000318 35 1 -0.000004342 0.000008210 0.000014236 36 1 0.000000465 0.000003632 -0.000002711 37 1 -0.000009278 0.000004040 -0.000003890 38 1 0.000001885 0.000016637 -0.000005842 39 1 0.000020451 0.000008300 0.000021487 40 1 0.000000567 -0.000000713 -0.000001781 41 1 -0.000004804 0.000000907 0.000004340 42 1 -0.000008559 0.000015490 0.000013743 43 1 0.000022014 -0.000002518 -0.000013812 44 1 -0.000002111 0.000002974 0.000003160 45 1 -0.000005118 -0.000006247 0.000019536 46 1 0.000005725 -0.000003972 0.000009506 47 1 0.000015195 0.000000654 0.000004761 48 1 -0.000002437 0.000008275 -0.000018645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153717 RMS 0.000036568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093063 RMS 0.000017904 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.96D-07 DEPred=-1.49D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.58D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00028 0.00260 0.00293 0.00344 0.00643 Eigenvalues --- 0.00792 0.00889 0.01225 0.01438 0.01497 Eigenvalues --- 0.01619 0.01757 0.01759 0.02018 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02160 0.02162 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02297 Eigenvalues --- 0.02363 0.02470 0.02495 0.02909 0.03307 Eigenvalues --- 0.03655 0.04652 0.04787 0.05075 0.05400 Eigenvalues --- 0.05481 0.05558 0.05649 0.05878 0.06220 Eigenvalues --- 0.07161 0.07792 0.08773 0.09462 0.13073 Eigenvalues --- 0.15060 0.15917 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16039 0.16147 0.16516 0.17298 Eigenvalues --- 0.17616 0.18890 0.19255 0.21650 0.22117 Eigenvalues --- 0.22517 0.23084 0.23553 0.23669 0.23972 Eigenvalues --- 0.24112 0.24483 0.24870 0.24986 0.25002 Eigenvalues --- 0.25031 0.25340 0.25503 0.25754 0.25910 Eigenvalues --- 0.26968 0.27201 0.28048 0.28597 0.29965 Eigenvalues --- 0.31042 0.31745 0.33044 0.33992 0.34590 Eigenvalues --- 0.34720 0.34782 0.34863 0.35046 0.35279 Eigenvalues --- 0.35471 0.35632 0.35659 0.35718 0.35751 Eigenvalues --- 0.35791 0.35830 0.36108 0.36202 0.36370 Eigenvalues --- 0.36703 0.38399 0.41033 0.41421 0.41788 Eigenvalues --- 0.42559 0.42818 0.44118 0.45200 0.45615 Eigenvalues --- 0.46191 0.46530 0.46990 0.47363 0.47586 Eigenvalues --- 0.47693 0.48239 0.48666 0.49955 0.50789 Eigenvalues --- 0.52096 0.53124 0.54119 0.58022 0.61323 Eigenvalues --- 0.65195 0.76793 1.36147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.76496667D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00853379 RMS(Int)= 0.00003481 Iteration 2 RMS(Cart)= 0.00005835 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33068 -0.00007 0.00023 -0.00014 0.00009 3.33077 R2 3.25293 0.00005 -0.00031 0.00013 -0.00018 3.25275 R3 2.57910 -0.00003 0.00010 -0.00004 0.00006 2.57916 R4 2.56427 0.00008 0.00003 0.00004 0.00007 2.56434 R5 2.68161 0.00006 -0.00014 0.00008 -0.00007 2.68154 R6 1.84170 0.00002 0.00001 -0.00000 0.00001 1.84171 R7 2.57221 0.00005 -0.00009 0.00007 -0.00002 2.57219 R8 2.75895 -0.00002 0.00017 -0.00008 0.00009 2.75904 R9 2.54208 -0.00001 -0.00013 0.00004 -0.00010 2.54198 R10 2.45201 -0.00001 -0.00004 -0.00002 -0.00006 2.45195 R11 2.61403 -0.00004 0.00020 -0.00009 0.00012 2.61415 R12 2.50161 0.00003 -0.00011 0.00006 -0.00006 2.50155 R13 2.50654 -0.00002 0.00014 -0.00006 0.00008 2.50661 R14 2.56663 -0.00006 0.00018 -0.00010 0.00008 2.56671 R15 2.18659 -0.00009 0.00005 -0.00004 0.00001 2.18660 R16 2.97147 0.00003 -0.00020 0.00008 -0.00012 2.97135 R17 2.93635 0.00001 -0.00003 0.00000 -0.00002 2.93633 R18 2.91729 0.00007 -0.00018 0.00014 -0.00004 2.91725 R19 2.90845 0.00003 -0.00007 0.00006 -0.00001 2.90844 R20 2.85799 0.00002 -0.00010 0.00005 -0.00005 2.85794 R21 2.06196 0.00001 0.00001 0.00001 0.00002 2.06198 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05523 -0.00001 0.00002 -0.00001 0.00001 2.05524 R24 2.63730 0.00008 -0.00018 0.00010 -0.00007 2.63723 R25 2.64415 -0.00004 0.00010 -0.00006 0.00004 2.64419 R26 2.05832 -0.00001 0.00004 -0.00002 0.00001 2.05833 R27 2.06239 -0.00000 0.00005 -0.00001 0.00003 2.06243 R28 2.06346 -0.00001 0.00004 -0.00002 0.00002 2.06348 R29 2.61749 -0.00001 0.00012 -0.00004 0.00009 2.61757 R30 2.63239 0.00003 -0.00006 0.00004 -0.00002 2.63237 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59419 0.00001 0.00000 0.00002 0.00002 2.59422 R33 2.78534 0.00003 -0.00012 0.00008 -0.00004 2.78530 R34 2.61655 0.00001 -0.00016 0.00005 -0.00011 2.61644 R35 2.04420 -0.00000 -0.00001 -0.00000 -0.00001 2.04419 R36 2.61503 -0.00006 0.00013 -0.00008 0.00005 2.61507 R37 2.04516 -0.00000 -0.00002 0.00000 -0.00001 2.04515 R38 2.03882 0.00001 0.00001 0.00000 0.00001 2.03884 R39 2.03740 0.00000 -0.00004 -0.00000 -0.00004 2.03736 R40 2.65640 -0.00001 0.00009 -0.00002 0.00007 2.65648 R41 2.65452 0.00002 -0.00008 0.00005 -0.00003 2.65449 R42 2.03957 0.00000 0.00001 0.00000 0.00001 2.03957 R43 2.61843 -0.00004 0.00006 -0.00006 0.00000 2.61843 R44 2.04568 0.00002 -0.00001 0.00003 0.00002 2.04570 R45 2.62141 -0.00001 0.00006 -0.00003 0.00003 2.62145 R46 2.04363 -0.00001 0.00002 -0.00002 -0.00000 2.04363 R47 2.65413 0.00002 -0.00006 0.00003 -0.00003 2.65409 R48 2.04599 0.00002 -0.00004 0.00003 -0.00001 2.04598 R49 2.65101 -0.00002 0.00000 -0.00002 -0.00002 2.65099 R50 2.04626 0.00002 -0.00006 0.00004 -0.00002 2.04624 R51 2.69834 0.00002 -0.00002 0.00002 0.00001 2.69834 A1 1.55911 0.00001 -0.00003 0.00001 -0.00002 1.55909 A2 1.88855 0.00001 0.00006 0.00002 0.00008 1.88864 A3 2.10589 -0.00002 0.00011 -0.00009 0.00002 2.10591 A4 1.90577 0.00000 0.00003 -0.00001 0.00002 1.90579 A5 2.27152 0.00002 -0.00014 0.00010 -0.00005 2.27147 A6 1.96529 0.00002 0.00006 0.00002 0.00008 1.96537 A7 1.79819 -0.00002 0.00010 -0.00004 0.00006 1.79824 A8 1.79867 0.00004 -0.00005 0.00006 0.00001 1.79868 A9 1.87129 -0.00001 0.00011 -0.00007 0.00004 1.87134 A10 1.90238 -0.00002 0.00024 -0.00011 0.00013 1.90251 A11 1.92523 0.00001 -0.00010 0.00001 -0.00009 1.92513 A12 1.92187 0.00002 -0.00006 0.00006 -0.00000 1.92187 A13 1.90849 -0.00001 0.00009 -0.00001 0.00008 1.90857 A14 1.93360 0.00001 -0.00027 0.00012 -0.00016 1.93344 A15 1.94989 -0.00001 -0.00006 0.00001 -0.00005 1.94984 A16 1.98268 0.00000 0.00009 -0.00002 0.00007 1.98275 A17 1.85316 0.00001 0.00009 0.00001 0.00010 1.85326 A18 1.92266 0.00001 0.00008 -0.00002 0.00006 1.92273 A19 1.88731 0.00000 -0.00020 0.00008 -0.00012 1.88719 A20 1.86230 -0.00001 -0.00002 -0.00005 -0.00008 1.86222 A21 1.96098 0.00002 -0.00000 0.00002 0.00002 1.96100 A22 1.88623 0.00000 -0.00011 0.00003 -0.00008 1.88614 A23 1.87170 -0.00001 0.00002 -0.00000 0.00001 1.87171 A24 1.89752 -0.00001 0.00040 -0.00016 0.00024 1.89775 A25 1.94490 0.00000 -0.00023 0.00007 -0.00016 1.94475 A26 1.90088 0.00001 -0.00008 0.00005 -0.00003 1.90085 A27 2.15145 -0.00001 0.00014 -0.00005 0.00009 2.15154 A28 2.10922 0.00000 -0.00002 -0.00000 -0.00003 2.10919 A29 2.02248 0.00001 -0.00012 0.00006 -0.00006 2.02242 A30 1.93468 -0.00002 0.00016 -0.00011 0.00005 1.93473 A31 1.93258 0.00000 -0.00004 0.00001 -0.00003 1.93255 A32 1.91364 0.00000 0.00012 -0.00002 0.00010 1.91374 A33 1.89917 0.00001 -0.00010 0.00004 -0.00006 1.89911 A34 1.89492 0.00001 -0.00014 0.00007 -0.00006 1.89486 A35 1.88782 -0.00000 -0.00001 0.00001 -0.00000 1.88782 A36 1.97700 0.00000 -0.00006 0.00002 -0.00004 1.97696 A37 2.10066 0.00002 -0.00034 0.00009 -0.00025 2.10041 A38 2.20484 -0.00002 0.00041 -0.00011 0.00029 2.20514 A39 2.08504 0.00003 -0.00002 0.00005 0.00003 2.08507 A40 2.03257 -0.00000 -0.00011 0.00002 -0.00009 2.03248 A41 2.16557 -0.00002 0.00013 -0.00007 0.00006 2.16564 A42 2.13612 -0.00000 0.00002 -0.00001 0.00001 2.13613 A43 2.06511 -0.00003 0.00023 -0.00016 0.00007 2.06518 A44 2.08192 0.00003 -0.00025 0.00017 -0.00008 2.08184 A45 1.99630 -0.00000 -0.00019 0.00003 -0.00017 1.99613 A46 2.08298 0.00001 -0.00009 0.00001 -0.00008 2.08290 A47 2.20390 -0.00001 0.00028 -0.00003 0.00025 2.20415 A48 2.04288 -0.00001 0.00000 -0.00002 -0.00002 2.04286 A49 2.11278 0.00001 -0.00016 0.00004 -0.00011 2.11267 A50 2.12752 0.00001 0.00016 -0.00002 0.00013 2.12766 A51 2.06387 -0.00001 0.00006 -0.00004 0.00002 2.06389 A52 2.11849 0.00001 -0.00014 0.00007 -0.00007 2.11842 A53 2.10082 0.00000 0.00008 -0.00003 0.00005 2.10087 A54 1.92586 -0.00001 -0.00000 -0.00002 -0.00002 1.92584 A55 2.14688 0.00003 -0.00013 0.00010 -0.00002 2.14686 A56 2.21044 -0.00001 0.00013 -0.00009 0.00004 2.21048 A57 1.92703 -0.00003 0.00023 -0.00008 0.00015 1.92718 A58 2.10162 0.00004 -0.00040 0.00014 -0.00025 2.10136 A59 2.25454 -0.00001 0.00017 -0.00007 0.00011 2.25464 A60 2.06566 -0.00002 0.00010 -0.00006 0.00004 2.06571 A61 2.08209 -0.00001 -0.00001 -0.00002 -0.00003 2.08205 A62 2.13544 0.00004 -0.00009 0.00008 -0.00001 2.13543 A63 2.12136 -0.00003 0.00031 -0.00007 0.00024 2.12160 A64 2.09433 0.00002 -0.00007 0.00001 -0.00006 2.09427 A65 2.06749 0.00001 -0.00024 0.00006 -0.00018 2.06731 A66 1.99627 -0.00000 -0.00007 0.00001 -0.00007 1.99620 A67 2.12709 0.00000 0.00012 -0.00002 0.00011 2.12719 A68 2.15982 0.00000 -0.00005 0.00001 -0.00004 2.15978 A69 2.11250 -0.00000 0.00008 -0.00002 0.00005 2.11255 A70 2.10153 -0.00000 0.00030 -0.00002 0.00028 2.10181 A71 2.06914 0.00001 -0.00037 0.00004 -0.00033 2.06881 A72 2.11224 -0.00002 0.00020 -0.00007 0.00013 2.11237 A73 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A74 2.09181 0.00002 -0.00020 0.00010 -0.00011 2.09171 A75 2.09262 0.00001 0.00009 0.00000 0.00010 2.09272 A76 2.09673 -0.00000 -0.00015 0.00003 -0.00012 2.09661 A77 2.09382 -0.00001 0.00006 -0.00003 0.00003 2.09385 A78 2.09268 0.00001 -0.00001 0.00004 0.00003 2.09271 A79 2.09734 -0.00001 -0.00001 -0.00003 -0.00004 2.09730 A80 2.09317 -0.00000 0.00002 -0.00001 0.00001 2.09318 A81 2.08883 -0.00001 -0.00012 -0.00000 -0.00012 2.08870 A82 2.09662 0.00000 0.00011 -0.00001 0.00010 2.09672 A83 2.09774 0.00001 0.00001 0.00001 0.00002 2.09776 A84 3.14123 0.00001 0.00007 -0.00002 0.00005 3.14127 A85 3.14123 -0.00000 -0.00002 0.00020 0.00018 3.14142 D1 0.00904 0.00000 0.00016 -0.00014 0.00003 0.00906 D2 3.11324 0.00000 0.00028 -0.00001 0.00028 3.11352 D3 -0.00553 -0.00000 0.00011 0.00013 0.00023 -0.00529 D4 3.13378 0.00000 0.00109 0.00018 0.00127 3.13506 D5 -2.77754 -0.00000 0.00097 -0.00004 0.00094 -2.77661 D6 -0.69756 0.00000 0.00110 -0.00007 0.00103 -0.69653 D7 1.42904 0.00000 0.00085 0.00001 0.00086 1.42990 D8 -3.14033 -0.00000 0.00023 -0.00014 0.00009 -3.14024 D9 -0.00368 0.00000 -0.00000 0.00008 0.00007 -0.00361 D10 -1.00470 -0.00000 0.00045 -0.00046 -0.00001 -1.00471 D11 1.08882 -0.00001 0.00087 -0.00063 0.00024 1.08906 D12 3.13564 -0.00001 0.00073 -0.00056 0.00017 3.13581 D13 2.14300 -0.00001 0.00074 -0.00073 0.00001 2.14302 D14 -2.04667 -0.00001 0.00116 -0.00090 0.00027 -2.04640 D15 0.00015 -0.00001 0.00102 -0.00083 0.00019 0.00035 D16 0.00009 -0.00000 0.00006 -0.00016 -0.00011 -0.00002 D17 -3.13695 0.00000 -0.00020 0.00010 -0.00010 -3.13705 D18 3.13612 0.00000 -0.00021 0.00008 -0.00013 3.13599 D19 -0.00093 0.00001 -0.00046 0.00034 -0.00012 -0.00105 D20 -0.00989 -0.00000 -0.00039 0.00011 -0.00028 -0.01017 D21 -3.11144 0.00000 -0.00050 -0.00004 -0.00054 -3.11198 D22 0.00561 -0.00000 0.00048 -0.00001 0.00047 0.00608 D23 -3.13458 -0.00000 -0.00033 -0.00003 -0.00036 -3.13494 D24 0.00621 -0.00000 -0.00005 0.00003 -0.00002 0.00618 D25 -3.13852 -0.00000 0.00000 -0.00005 -0.00005 -3.13856 D26 0.00346 0.00000 -0.00008 0.00017 0.00008 0.00354 D27 3.14029 -0.00000 0.00018 -0.00010 0.00008 3.14037 D28 -0.00619 0.00000 0.00008 -0.00012 -0.00004 -0.00623 D29 3.13860 -0.00000 0.00003 -0.00004 -0.00001 3.13858 D30 -0.92239 -0.00001 -0.00007 0.00026 0.00019 -0.92220 D31 1.26577 -0.00000 0.00007 0.00022 0.00029 1.26605 D32 -2.97617 -0.00001 0.00015 0.00015 0.00030 -2.97588 D33 -2.98979 0.00001 -0.00040 0.00040 0.00000 -2.98978 D34 -0.80163 0.00002 -0.00026 0.00036 0.00010 -0.80153 D35 1.23961 0.00001 -0.00018 0.00029 0.00012 1.23973 D36 1.16497 -0.00000 -0.00008 0.00022 0.00014 1.16512 D37 -2.93006 -0.00000 0.00006 0.00018 0.00025 -2.92981 D38 -0.88881 -0.00001 0.00014 0.00012 0.00026 -0.88855 D39 1.14069 0.00001 -0.00084 0.00036 -0.00049 1.14020 D40 -0.94626 0.00000 -0.00097 0.00041 -0.00055 -0.94681 D41 -3.04145 0.00001 -0.00099 0.00042 -0.00057 -3.04202 D42 -3.09429 -0.00000 -0.00060 0.00024 -0.00036 -3.09465 D43 1.10194 -0.00000 -0.00072 0.00030 -0.00042 1.10152 D44 -0.99325 -0.00000 -0.00074 0.00030 -0.00044 -0.99369 D45 -0.98083 0.00001 -0.00070 0.00035 -0.00036 -0.98118 D46 -3.06778 0.00000 -0.00082 0.00040 -0.00042 -3.06820 D47 1.12022 0.00000 -0.00085 0.00041 -0.00044 1.11978 D48 -3.10433 0.00000 -0.00033 0.00012 -0.00021 -3.10453 D49 0.04731 0.00000 -0.00044 0.00009 -0.00035 0.04696 D50 1.12506 0.00001 -0.00046 0.00020 -0.00026 1.12480 D51 -2.00650 0.00001 -0.00057 0.00017 -0.00040 -2.00689 D52 -0.99630 -0.00001 -0.00027 0.00006 -0.00021 -0.99651 D53 2.15533 -0.00001 -0.00038 0.00003 -0.00035 2.15498 D54 1.12799 -0.00000 -0.00067 0.00052 -0.00015 1.12784 D55 -0.98161 0.00000 -0.00063 0.00054 -0.00009 -0.98170 D56 -3.06334 -0.00000 -0.00067 0.00053 -0.00013 -3.06347 D57 -1.09296 -0.00000 -0.00082 0.00056 -0.00025 -1.09321 D58 3.08062 0.00000 -0.00077 0.00058 -0.00019 3.08043 D59 0.99889 -0.00000 -0.00081 0.00057 -0.00024 0.99865 D60 -3.12203 0.00001 -0.00072 0.00059 -0.00013 -3.12215 D61 1.05155 0.00001 -0.00067 0.00061 -0.00007 1.05149 D62 -1.03018 0.00001 -0.00071 0.00060 -0.00011 -1.03029 D63 1.92104 0.00000 0.00099 -0.00009 0.00090 1.92194 D64 -1.26319 0.00000 0.00112 0.00006 0.00118 -1.26201 D65 -2.15954 0.00000 0.00106 -0.00012 0.00094 -2.15860 D66 0.93942 -0.00000 0.00118 0.00004 0.00122 0.94063 D67 -0.11487 -0.00000 0.00085 -0.00006 0.00079 -0.11409 D68 2.98409 -0.00000 0.00097 0.00009 0.00106 2.98515 D69 0.00671 0.00000 -0.00019 0.00004 -0.00015 0.00656 D70 -3.13531 -0.00000 -0.00022 0.00003 -0.00019 -3.13550 D71 3.13872 0.00000 -0.00009 0.00007 -0.00002 3.13871 D72 -0.00330 0.00000 -0.00012 0.00006 -0.00005 -0.00336 D73 3.13537 -0.00000 0.00020 -0.00004 0.00016 3.13554 D74 0.00297 -0.00000 0.00024 -0.00008 0.00015 0.00312 D75 0.00311 -0.00000 0.00010 -0.00007 0.00003 0.00314 D76 -3.12929 -0.00000 0.00013 -0.00011 0.00002 -3.12927 D77 -3.14048 -0.00000 0.00005 -0.00004 0.00001 -3.14047 D78 0.00156 -0.00000 -0.00000 -0.00001 -0.00002 0.00154 D79 0.00153 -0.00000 0.00007 -0.00003 0.00004 0.00158 D80 -3.13961 0.00000 0.00002 -0.00000 0.00002 -3.13959 D81 -0.00124 0.00000 -0.00004 0.00004 0.00000 -0.00124 D82 -3.14025 0.00000 -0.00003 0.00001 -0.00003 -3.14028 D83 3.13107 0.00000 -0.00007 0.00009 0.00001 3.13109 D84 -0.00793 0.00000 -0.00006 0.00005 -0.00002 -0.00795 D85 0.00137 0.00000 -0.00035 -0.00009 -0.00044 0.00093 D86 -3.13769 -0.00000 -0.00144 -0.00016 -0.00160 -3.13928 D87 3.14144 0.00000 0.00053 -0.00007 0.00046 -3.14128 D88 0.00238 -0.00000 -0.00056 -0.00013 -0.00069 0.00169 D89 -3.05620 -0.00001 -0.01496 -0.00030 -0.01526 -3.07147 D90 0.08633 -0.00001 -0.01504 -0.00030 -0.01534 0.07099 D91 0.08698 -0.00001 -0.01588 -0.00033 -0.01621 0.07077 D92 -3.05367 -0.00001 -0.01596 -0.00033 -0.01629 -3.06996 D93 -3.14146 0.00000 0.00003 0.00000 0.00003 -3.14143 D94 0.00059 -0.00000 -0.00001 0.00000 -0.00001 0.00058 D95 -0.00032 0.00000 0.00008 -0.00002 0.00006 -0.00026 D96 -3.14145 -0.00000 0.00004 -0.00003 0.00002 -3.14144 D97 3.14134 -0.00000 -0.00005 -0.00001 -0.00005 3.14128 D98 -0.00072 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D99 -0.00281 0.00000 -0.00005 0.00003 -0.00002 -0.00283 D100 3.13832 0.00000 -0.00002 0.00003 0.00001 3.13833 D101 -3.13731 -0.00000 -0.00081 -0.00003 -0.00084 -3.13815 D102 0.00991 -0.00000 -0.00162 -0.00007 -0.00168 0.00823 D103 0.00336 -0.00000 -0.00073 -0.00003 -0.00076 0.00259 D104 -3.13260 -0.00000 -0.00154 -0.00007 -0.00161 -3.13421 D105 3.13812 0.00000 0.00068 0.00004 0.00072 3.13884 D106 -0.00231 -0.00000 0.00048 -0.00006 0.00043 -0.00188 D107 -0.00256 0.00000 0.00061 0.00004 0.00064 -0.00192 D108 3.14019 -0.00000 0.00041 -0.00005 0.00035 3.14054 D109 -0.00189 0.00000 0.00038 0.00001 0.00039 -0.00149 D110 -3.14058 -0.00000 -0.00011 -0.00001 -0.00012 -3.14070 D111 3.13418 0.00000 0.00118 0.00004 0.00123 3.13540 D112 -0.00452 0.00000 0.00068 0.00003 0.00071 -0.00381 D113 0.00031 -0.00000 -0.00013 -0.00002 -0.00016 0.00016 D114 -3.14021 -0.00000 -0.00024 -0.00002 -0.00026 -3.14047 D115 3.14074 0.00000 0.00007 0.00007 0.00014 3.14087 D116 0.00021 0.00000 -0.00004 0.00007 0.00003 0.00024 D117 -0.00044 -0.00000 0.00011 0.00000 0.00011 -0.00033 D118 3.14138 -0.00000 -0.00008 -0.00000 -0.00009 3.14129 D119 3.13827 0.00000 0.00060 0.00002 0.00062 3.13889 D120 -0.00310 0.00000 0.00041 0.00001 0.00043 -0.00268 D121 0.00122 -0.00000 -0.00023 0.00000 -0.00023 0.00099 D122 -3.14060 0.00000 -0.00004 0.00001 -0.00003 -3.14063 D123 -3.14144 -0.00000 -0.00013 0.00000 -0.00013 -3.14156 D124 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.056481 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-2.383116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750707 -1.707549 2.551716 2 9 0 -3.579144 -1.150035 1.749300 3 9 0 -7.061786 -1.201763 -1.394652 4 8 0 -0.921453 0.300274 -1.306254 5 7 0 -2.141394 2.080942 0.709569 6 7 0 1.561791 -1.011744 0.216062 7 7 0 -1.828363 2.806739 -0.398555 8 7 0 -3.449630 3.839685 0.778610 9 7 0 8.715845 0.914851 -1.615335 10 6 0 -1.589350 -0.202043 -0.159439 11 6 0 -0.888247 -1.553694 0.232799 12 6 0 -1.452025 0.826463 0.997166 13 6 0 -3.075390 -0.470711 -0.479816 14 6 0 -0.812782 -2.523232 -0.960123 15 6 0 0.483426 -1.369669 0.842612 16 6 0 -3.992221 -0.928614 0.467461 17 6 0 -3.578298 -0.272568 -1.770442 18 6 0 2.668514 -0.967594 1.044834 19 6 0 -5.326913 -1.181694 0.196876 20 6 0 -4.911276 -0.511564 -2.096747 21 6 0 -3.109228 2.715615 1.395088 22 6 0 2.414006 -1.313837 2.348644 23 6 0 -5.758924 -0.962482 -1.100167 24 6 0 3.973318 -0.569512 0.486753 25 6 0 -2.642221 3.847299 -0.313568 26 6 0 5.143399 -0.588698 1.265641 27 6 0 4.067880 -0.157565 -0.852848 28 6 0 6.363853 -0.208339 0.731087 29 6 0 5.284288 0.224720 -1.399257 30 6 0 6.443528 0.202681 -0.609546 31 6 0 7.698634 0.596020 -1.165327 32 1 0 -1.514517 -2.009273 1.001466 33 1 0 -0.394826 1.047828 1.145191 34 1 0 -1.864096 0.437687 1.925549 35 1 0 -0.179520 -2.119026 -1.748796 36 1 0 -1.807205 -2.710975 -1.368787 37 1 0 -0.393870 -3.476851 -0.632302 38 1 0 -1.098155 1.256783 -1.367068 39 1 0 -2.899188 0.070690 -2.538565 40 1 0 -5.995829 -1.534460 0.970356 41 1 0 -5.282566 -0.353867 -3.101003 42 1 0 -3.522935 2.335492 2.316169 43 1 0 3.091518 -1.359025 3.186075 44 1 0 -2.647826 4.628853 -1.057895 45 1 0 5.108460 -0.907128 2.299697 46 1 0 3.174695 -0.139584 -1.462288 47 1 0 7.255963 -0.229570 1.344188 48 1 0 5.340955 0.540858 -2.433352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438728 0.000000 3 F 8.767251 4.692111 0.000000 4 O 4.659550 4.301526 6.321995 0.000000 5 N 5.109836 3.686105 6.278069 2.953401 0.000000 6 N 2.568517 5.366484 8.774769 3.194579 4.849931 7 N 5.977834 4.830587 6.667009 2.815807 1.361143 8 N 7.180428 5.084910 6.571676 4.823460 2.193040 9 N 9.364011 12.913221 15.920502 9.661819 11.164434 10 C 3.884943 2.915691 5.698486 1.419011 2.504386 11 C 2.843804 3.115067 6.394141 2.409768 3.874050 12 C 3.699983 2.999481 6.426812 2.421596 1.460020 13 C 5.035770 2.384158 4.154842 2.432460 2.966128 14 C 3.929739 4.108455 6.401965 2.846718 5.074593 15 C 1.762566 4.168308 7.871706 3.062682 4.337521 16 C 5.238915 1.364834 3.600597 3.753112 3.541413 17 C 6.283352 3.627469 3.624818 2.757253 3.708659 18 C 2.548766 6.289896 10.034175 4.474703 5.704489 19 C 6.539057 2.337889 2.354389 4.885050 4.588592 20 C 7.422711 4.119988 2.365165 4.147607 4.718977 21 C 5.983416 3.910184 6.225047 4.232905 1.345157 22 C 1.721281 6.025270 10.188987 5.204702 5.912932 23 C 7.501112 3.592504 1.356991 5.003814 5.062025 24 C 3.993046 7.679239 11.212178 5.284901 6.668152 25 C 7.111832 5.486948 6.796641 4.065446 2.101822 26 C 4.711853 8.753958 12.506780 6.647356 7.778458 27 C 4.999714 8.138375 11.191665 5.030769 6.782857 28 C 6.088491 10.039259 13.629139 7.581894 8.807979 29 C 6.316423 9.505987 12.428210 6.206898 7.939362 30 C 6.786071 10.384986 13.600822 7.398504 8.886440 31 C 8.209539 11.778456 14.871268 8.626310 10.126519 32 H 2.761441 2.358014 6.096363 3.318329 4.148257 33 H 3.298888 3.916048 7.480629 2.616440 2.075474 34 H 3.439669 2.343782 6.381811 3.369274 2.062956 35 H 4.419167 4.973235 6.952149 2.568915 5.247117 36 H 4.787496 3.911364 5.467084 3.139441 5.233900 37 H 3.818174 4.607827 7.086487 3.872884 5.978588 38 H 5.249993 4.654012 6.450589 0.974593 2.465767 39 H 6.511131 4.509800 4.500544 2.341524 3.894321 40 H 6.931552 2.568055 2.615380 5.856492 5.291106 41 H 8.377713 5.202016 2.606949 4.761127 5.505971 42 H 5.887757 3.531769 6.229432 4.902221 2.134154 43 H 2.450158 6.826838 11.139900 6.248058 6.734228 44 H 8.045452 6.491782 7.320691 4.666759 3.142014 45 H 4.437814 8.708409 12.722024 7.128853 8.001090 46 H 4.944336 7.546499 10.291664 4.122651 6.156988 47 H 6.779447 10.881678 14.609734 8.612532 9.698017 48 H 7.139790 9.996092 12.567562 6.367573 8.260470 6 7 8 9 10 6 N 0.000000 7 N 5.143123 0.000000 8 N 6.997654 2.254152 0.000000 9 N 7.631925 10.781471 12.739089 0.000000 10 C 3.275104 3.027718 4.547103 10.467288 0.000000 11 C 2.509317 4.505086 5.995592 10.087016 1.572372 12 C 3.615552 2.451766 3.621836 10.498502 1.553841 13 C 4.720213 3.507614 4.505907 11.926542 1.543742 14 C 3.050672 5.454847 7.103722 10.151081 2.575280 15 C 1.297516 4.932266 6.527663 8.890065 2.581444 16 C 5.560320 4.402855 4.809147 13.008895 2.587412 17 C 5.559954 3.798220 4.839921 12.352327 2.560511 18 C 1.383347 6.045731 7.785403 6.869520 4.490629 19 C 6.890827 5.338725 5.392295 14.313583 3.880213 20 C 6.892014 4.837287 5.416406 13.710027 3.857999 21 C 6.091119 2.205918 1.326443 12.334413 3.638587 22 C 2.316341 6.521039 7.962790 7.771317 4.853187 23 C 7.438263 5.490774 5.650084 14.605092 4.341496 24 C 2.466639 6.770697 8.638655 5.395709 5.612118 25 C 6.447055 1.323764 1.358242 11.802521 4.186821 26 C 3.756129 7.931205 9.679252 4.829394 6.892769 27 C 2.855289 6.615071 8.669061 4.830635 5.699741 28 C 4.895969 8.802226 10.615705 3.507010 8.002906 29 C 4.242061 7.632695 9.700124 3.506929 6.997583 30 C 5.097825 8.674665 10.631526 2.584999 8.055652 31 C 6.492610 9.810142 11.772173 1.157099 9.376319 32 H 3.328001 5.025189 6.164789 10.957119 2.149274 33 H 2.988891 2.744439 4.154596 9.520636 2.165901 34 H 4.093885 3.318907 3.924662 11.166946 2.198162 35 H 2.849368 5.367029 7.251733 9.399454 2.861555 36 H 4.092586 5.602407 7.086608 11.132923 2.793693 37 H 3.259000 6.449489 8.053573 10.160724 3.518115 38 H 3.837685 1.968142 4.099360 9.823093 1.956480 39 H 5.353500 3.634869 5.050936 11.682207 2.729523 40 H 7.613134 6.171523 5.949901 15.136653 4.740130 41 H 7.634195 5.405939 5.999744 14.134085 4.723949 42 H 6.439633 3.234714 2.152222 12.933007 4.038127 43 H 3.358816 7.376204 8.695349 7.736737 5.868696 44 H 7.152634 2.103888 2.153700 11.968190 5.026445 45 H 4.114771 8.318226 9.903880 5.626749 7.169738 46 H 2.485756 5.902790 8.045986 5.642659 4.939377 47 H 5.857309 9.735569 11.466841 3.492811 8.972247 48 H 4.869502 7.789335 9.923373 3.492693 7.331555 11 12 13 14 15 11 C 0.000000 12 C 2.562665 0.000000 13 C 2.542492 2.549402 0.000000 14 C 1.539078 3.931930 3.092400 0.000000 15 C 1.512357 2.931357 3.901552 2.502142 0.000000 16 C 3.174972 3.132648 1.395561 3.832706 4.512946 17 C 3.590353 3.659038 1.399247 3.656527 4.952704 18 C 3.695059 4.494414 5.963547 4.308048 2.230957 19 C 4.454372 4.437107 2.456169 4.849305 5.849132 20 C 4.764198 4.830014 2.446755 4.704931 6.203143 21 C 4.950825 2.544319 3.697172 6.185968 5.468266 22 C 3.929275 4.620993 6.232537 4.777314 2.449161 23 C 5.084273 5.113562 2.797862 5.188437 6.550353 24 C 4.966681 5.625266 7.115357 5.368167 3.598088 25 C 5.704881 3.501434 4.342866 6.659470 6.190571 26 C 6.195057 6.750880 8.402918 6.646242 4.743862 27 C 5.262224 5.904254 7.159855 5.424827 4.146335 28 C 7.392646 7.888571 9.520211 7.728066 5.995043 29 C 6.627710 7.175155 8.438792 6.702114 5.533203 30 C 7.586127 8.081484 9.543589 7.759351 6.332761 31 C 8.961615 9.405533 10.848384 9.067306 7.743061 32 H 1.091154 2.836428 2.645315 2.145791 2.103831 33 H 2.800686 1.090222 3.483107 4.166474 2.589821 34 H 2.789854 1.087586 2.842218 4.266076 3.154385 35 H 2.179131 4.223208 3.565574 1.089224 2.777846 36 H 2.179188 4.270522 2.723481 1.091390 3.454906 37 H 2.165950 4.721586 4.031213 1.091944 2.717579 38 H 3.240742 2.428992 2.771445 3.812552 3.779197 39 H 3.789850 3.894466 2.136027 3.684156 4.994904 40 H 5.160597 5.120628 3.429800 5.618576 6.482609 41 H 5.644808 5.732470 3.428688 5.410035 7.059080 42 H 5.138850 2.881944 3.986552 6.456486 5.652478 43 H 4.959664 5.496496 7.229012 5.812907 3.506291 44 H 6.556362 4.484571 5.150003 7.384393 7.028437 45 H 6.375783 6.909550 8.653990 6.949771 4.871137 46 H 4.623908 5.328105 6.335492 4.672678 3.750814 47 H 8.325662 8.778650 10.493903 8.699160 6.886122 48 H 7.092141 7.615419 8.699105 7.030471 6.162600 16 17 18 19 20 16 C 0.000000 17 C 2.368531 0.000000 18 C 6.685826 6.887053 0.000000 19 C 1.385160 2.784691 8.043117 0.000000 20 C 2.755677 1.392991 8.217707 2.425394 0.000000 21 C 3.862716 4.378338 6.860832 4.641429 5.084779 22 C 6.687824 7.345667 1.372800 8.035508 8.606096 23 C 2.362170 2.383355 8.696136 1.384561 1.383838 24 C 7.973653 7.887332 1.473919 9.324864 9.252774 25 C 5.024128 4.469007 7.296051 5.723539 5.227622 26 C 9.176720 9.240441 2.513439 10.541411 10.602268 27 C 8.203839 7.701899 2.493104 9.508570 9.071816 28 C 10.384438 10.252226 3.785556 11.743373 11.628289 29 C 9.532494 8.884284 3.773257 10.822349 10.245883 30 C 10.551997 10.100027 4.284536 11.878977 11.474035 31 C 11.902378 11.326509 5.712426 13.216684 12.692679 32 H 2.755358 3.867662 4.311001 3.983292 4.835289 33 H 4.160156 4.514295 3.668249 5.495048 5.774096 34 H 2.919198 4.135614 4.826492 4.195452 5.134711 35 H 4.567885 3.868019 4.152284 5.582105 5.009443 36 H 3.364954 3.040383 5.375593 4.144677 3.873318 37 H 4.544350 4.658688 4.299692 5.503653 5.598614 38 H 4.064121 2.941553 4.995290 5.125864 4.266072 39 H 3.351048 1.081217 6.702096 3.865870 2.140729 40 H 2.152765 3.866368 8.683187 1.081741 3.410234 41 H 3.837872 2.163685 8.988009 3.400481 1.082245 42 H 3.780521 4.848239 7.131670 4.485124 5.432039 43 H 7.599702 8.380566 2.217445 8.935141 9.626583 44 H 5.917731 5.039585 8.000322 6.520307 5.711944 45 H 9.283315 9.613972 2.744389 10.648674 10.948986 46 H 7.463993 6.761329 2.688397 8.724458 8.119349 47 H 11.303936 11.273153 4.656069 12.670898 12.647579 48 H 9.883433 8.980768 4.638442 11.121542 10.311601 21 22 23 24 25 21 C 0.000000 22 C 6.903033 0.000000 23 C 5.174513 8.877755 0.000000 24 C 7.859999 2.540101 9.868601 0.000000 25 C 2.101978 7.700008 5.785030 7.994629 0.000000 26 C 8.890506 3.024618 11.162322 1.405747 9.098783 27 C 8.051041 3.784418 9.862816 1.404697 7.832957 28 C 9.936280 4.409071 12.283482 2.429980 9.932213 29 C 9.190431 4.965122 11.110871 2.430325 8.782445 30 C 10.079114 5.223770 12.267769 2.810710 9.793961 31 C 11.307444 6.627432 13.547659 4.238610 10.873343 32 H 5.002260 4.210916 4.850528 5.696856 6.107411 33 H 3.195612 3.862033 6.152766 4.704255 3.875022 34 H 2.649660 4.642090 5.126902 6.095899 4.152659 35 H 6.468458 4.915661 5.734812 4.964346 6.612247 36 H 6.227532 5.795680 4.329604 6.437650 6.694901 37 H 7.059045 4.631289 5.943463 5.364441 7.668106 38 H 3.715119 5.722751 5.169056 5.700162 3.194491 39 H 4.744826 7.350630 3.363707 7.536162 4.390833 40 H 5.155192 8.524886 2.161099 10.027407 6.469813 41 H 5.861737 9.479315 2.144918 9.929244 5.691311 42 H 1.078906 6.968925 5.248584 8.244975 3.158598 43 H 7.632796 1.078126 9.841720 2.947413 8.498769 44 H 3.144915 8.517172 6.398729 8.558533 1.079296 45 H 9.026238 2.725416 11.386930 2.165478 9.460802 46 H 7.470237 4.059646 8.978744 2.149744 7.145019 47 H 10.775616 5.062521 13.262704 3.409768 10.832500 48 H 9.528489 5.905456 11.280281 3.410332 8.897029 26 27 28 29 30 26 C 0.000000 27 C 2.414666 0.000000 28 C 1.385614 2.789788 0.000000 29 C 2.789835 1.387210 2.427213 0.000000 30 C 2.415148 2.415093 1.404486 1.402842 0.000000 31 C 3.720536 3.721278 2.454592 2.453906 1.427901 32 H 6.812905 6.166884 8.086110 7.548374 8.415378 33 H 5.776215 5.035959 6.886884 6.277265 7.110307 34 H 7.112941 6.577397 8.339258 7.886639 8.688990 35 H 6.305728 4.763450 7.253707 5.955545 7.110061 36 H 7.730147 6.426720 8.799934 7.675188 8.782963 37 H 6.527248 5.565385 7.629470 6.821387 7.764630 38 H 7.020965 5.380773 7.888624 6.465429 7.652578 39 H 8.921322 7.171735 9.827126 8.263839 9.540696 40 H 11.183205 10.319795 12.432923 11.659795 12.659042 41 H 11.305904 9.618918 12.261531 10.718634 12.000766 42 H 9.206511 8.595259 10.331124 9.789123 10.603729 43 H 2.914050 4.325470 4.249614 5.323698 5.299211 44 H 9.660478 8.249397 10.383122 9.079171 10.121498 45 H 1.082538 3.403408 2.127170 3.872241 3.387887 46 H 3.393979 1.081443 3.871220 2.141745 3.395524 47 H 2.144311 3.872470 1.082684 3.408866 2.159622 48 H 3.872657 2.146277 3.409001 1.082824 2.157846 31 32 33 34 35 31 C 0.000000 32 H 9.816552 0.000000 33 H 8.428922 3.258870 0.000000 34 H 10.051089 2.638892 1.772000 0.000000 35 H 8.353276 3.059118 4.295403 4.782823 0.000000 36 H 10.066707 2.489207 4.737457 4.557407 1.773181 37 H 9.075297 2.465529 4.861297 4.901813 1.770930 38 H 8.823877 4.055913 2.617208 3.478348 3.519331 39 H 10.699327 4.333056 4.560338 4.597219 3.579831 40 H 14.022782 4.506503 6.170090 4.676856 6.447089 41 H 13.159053 5.811094 6.624569 6.130149 5.566447 42 H 11.877298 4.963785 3.579711 2.550685 6.895295 43 H 6.631925 5.139153 4.702419 5.419890 5.969107 44 H 11.105158 7.042021 4.770045 5.203944 7.218293 45 H 4.579830 6.838417 5.953225 7.110910 6.769174 46 H 4.592964 5.617342 4.577158 6.099188 3.905258 47 H 2.678660 8.955788 7.759248 9.162897 8.271819 48 H 2.677607 8.080757 6.779541 8.421604 6.165974 36 37 38 39 40 36 H 0.000000 37 H 1.768189 0.000000 38 H 4.030615 4.841816 0.000000 39 H 3.209123 4.742943 2.454168 0.000000 40 H 4.939671 6.141933 6.102606 4.947547 0.000000 41 H 4.542539 6.304511 4.807288 2.485372 4.298663 42 H 6.479927 7.229651 4.539758 5.393220 4.785702 43 H 6.824370 5.586870 6.717657 8.408576 9.355216 44 H 7.394347 8.424006 3.723966 4.799209 7.301325 45 H 8.033558 6.743569 7.526602 9.406770 11.201157 46 H 5.607150 4.955894 4.496238 6.172086 9.589680 47 H 9.780523 8.542324 8.907943 10.876260 13.321130 48 H 7.924892 7.230075 6.565946 8.254216 12.017273 41 42 43 44 45 41 H 0.000000 42 H 6.298786 0.000000 43 H 10.519647 7.626085 0.000000 44 H 5.995302 4.172484 9.316975 0.000000 45 H 11.723782 9.220403 2.248985 10.103488 0.000000 46 H 8.617225 8.078427 4.806374 7.536795 4.298965 47 H 13.303755 11.122452 4.691570 11.289788 2.446192 48 H 10.682017 10.215048 6.344090 9.078778 4.955044 46 47 48 46 H 0.000000 47 H 4.953903 0.000000 48 H 2.469544 4.304721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700894 0.0615920 0.0586530 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9208986912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000051 -0.000406 0.000051 Rot= 1.000000 -0.000318 -0.000028 0.000035 Ang= -0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1648 1443. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -1795.82541741 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071336 -0.000003912 -0.000098046 2 9 -0.000019401 0.000007074 -0.000038307 3 9 -0.000052197 -0.000010866 -0.000004593 4 8 0.000072760 0.000028883 -0.000034953 5 7 -0.000001122 -0.000053660 0.000086347 6 7 0.000026320 0.000003539 0.000031539 7 7 0.000086789 -0.000018288 -0.000070525 8 7 0.000058484 -0.000060434 -0.000042815 9 7 -0.000087635 -0.000017554 0.000036703 10 6 -0.000015937 0.000002355 0.000097691 11 6 -0.000004949 -0.000018397 -0.000045489 12 6 -0.000003918 0.000054371 -0.000024616 13 6 -0.000049606 0.000007873 -0.000167382 14 6 0.000014727 -0.000046878 -0.000056346 15 6 0.000025590 -0.000011639 0.000135829 16 6 -0.000050860 -0.000038285 0.000125473 17 6 0.000008726 -0.000000633 0.000019990 18 6 -0.000104087 -0.000024156 -0.000042338 19 6 0.000027451 -0.000011304 0.000053868 20 6 -0.000082157 -0.000030953 0.000028900 21 6 -0.000038017 0.000034002 -0.000025497 22 6 0.000068481 0.000014377 0.000054318 23 6 0.000125902 0.000054190 -0.000075025 24 6 0.000079131 0.000008358 0.000005801 25 6 -0.000093190 0.000039115 0.000110654 26 6 0.000034013 0.000014913 -0.000014363 27 6 -0.000007939 0.000030231 -0.000103074 28 6 -0.000068365 -0.000027964 0.000037727 29 6 0.000004026 -0.000019613 0.000066828 30 6 -0.000027531 0.000015529 -0.000042386 31 6 0.000099888 0.000015966 -0.000037826 32 1 0.000015321 0.000000928 0.000012354 33 1 0.000004186 -0.000016857 -0.000028954 34 1 0.000005463 0.000018046 0.000000469 35 1 -0.000004595 0.000011326 0.000017930 36 1 0.000008610 0.000003859 0.000002162 37 1 -0.000014682 0.000010245 0.000002652 38 1 -0.000007496 0.000010663 -0.000009627 39 1 0.000025975 0.000009258 0.000030151 40 1 -0.000007772 -0.000000814 -0.000006518 41 1 -0.000012330 -0.000000991 0.000001862 42 1 -0.000007681 0.000024094 0.000010844 43 1 0.000025100 -0.000005093 -0.000016611 44 1 0.000001855 -0.000003867 0.000002344 45 1 -0.000009836 -0.000000921 0.000014474 46 1 0.000009560 -0.000007111 0.000016847 47 1 0.000018458 0.000001214 0.000005339 48 1 -0.000004180 0.000009780 -0.000023805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167382 RMS 0.000045577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096618 RMS 0.000023257 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.57D-07 DEPred=-2.38D-07 R= 2.34D+00 Trust test= 2.34D+00 RLast= 3.20D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.00016 0.00176 0.00268 0.00328 0.00644 Eigenvalues --- 0.00747 0.00887 0.01223 0.01455 0.01505 Eigenvalues --- 0.01625 0.01757 0.01759 0.02013 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02139 0.02153 Eigenvalues --- 0.02155 0.02162 0.02165 0.02187 0.02193 Eigenvalues --- 0.02228 0.02240 0.02280 0.02285 0.02298 Eigenvalues --- 0.02365 0.02470 0.02485 0.02904 0.03219 Eigenvalues --- 0.03661 0.04649 0.04804 0.04925 0.05175 Eigenvalues --- 0.05446 0.05507 0.05634 0.05906 0.06174 Eigenvalues --- 0.07305 0.07736 0.08840 0.09504 0.13243 Eigenvalues --- 0.15100 0.15442 0.15958 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16017 0.16026 0.16110 0.16542 0.17088 Eigenvalues --- 0.17646 0.18727 0.19130 0.20642 0.22023 Eigenvalues --- 0.22477 0.22715 0.23373 0.23680 0.24002 Eigenvalues --- 0.24069 0.24507 0.24770 0.24917 0.25003 Eigenvalues --- 0.25012 0.25323 0.25650 0.25769 0.26034 Eigenvalues --- 0.26936 0.27288 0.28165 0.28633 0.29939 Eigenvalues --- 0.30972 0.31410 0.32658 0.34109 0.34583 Eigenvalues --- 0.34744 0.34791 0.34873 0.35027 0.35278 Eigenvalues --- 0.35534 0.35581 0.35634 0.35681 0.35735 Eigenvalues --- 0.35788 0.35836 0.36094 0.36160 0.36291 Eigenvalues --- 0.36935 0.38736 0.39885 0.41056 0.41483 Eigenvalues --- 0.42190 0.42745 0.43832 0.44973 0.45227 Eigenvalues --- 0.45709 0.46474 0.47007 0.47345 0.47541 Eigenvalues --- 0.47680 0.48144 0.48691 0.49824 0.50882 Eigenvalues --- 0.51519 0.53193 0.54155 0.56196 0.61407 Eigenvalues --- 0.65233 0.94820 1.31077 Use linear search instead of GDIIS. RFO step: Lambda=-1.65088215D-04 EMin=-1.63225569D-04 I= 1 Eig= -1.63D-04 Dot1= 1.05D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.05D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.48D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10677291 RMS(Int)= 0.01420741 Iteration 2 RMS(Cart)= 0.06005933 RMS(Int)= 0.00168667 Iteration 3 RMS(Cart)= 0.00285049 RMS(Int)= 0.00001487 Iteration 4 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001460 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33077 -0.00008 0.00000 0.00250 0.00248 3.33324 R2 3.25275 0.00007 0.00000 -0.00313 -0.00311 3.24964 R3 2.57916 -0.00004 0.00000 0.00096 0.00096 2.58012 R4 2.56434 0.00005 0.00000 -0.00025 -0.00025 2.56409 R5 2.68154 0.00008 0.00000 -0.00156 -0.00156 2.67998 R6 1.84171 0.00001 0.00000 0.00017 0.00017 1.84189 R7 2.57219 0.00005 0.00000 -0.00108 -0.00108 2.57111 R8 2.75904 -0.00004 0.00000 0.00154 0.00154 2.76058 R9 2.54198 0.00003 0.00000 -0.00099 -0.00099 2.54099 R10 2.45195 -0.00001 0.00000 -0.00092 -0.00094 2.45101 R11 2.61415 -0.00006 0.00000 0.00227 0.00227 2.61641 R12 2.50155 0.00005 0.00000 -0.00097 -0.00097 2.50058 R13 2.50661 -0.00006 0.00000 0.00102 0.00102 2.50763 R14 2.56671 -0.00008 0.00000 0.00156 0.00156 2.56826 R15 2.18660 -0.00010 0.00000 0.00052 0.00052 2.18712 R16 2.97135 0.00005 0.00000 -0.00173 -0.00173 2.96962 R17 2.93633 0.00001 0.00000 -0.00034 -0.00034 2.93599 R18 2.91725 0.00009 0.00000 -0.00140 -0.00140 2.91585 R19 2.90844 0.00004 0.00000 -0.00049 -0.00049 2.90795 R20 2.85794 0.00003 0.00000 -0.00085 -0.00085 2.85709 R21 2.06198 0.00000 0.00000 0.00002 0.00002 2.06200 R22 2.06022 -0.00000 0.00000 0.00009 0.00009 2.06031 R23 2.05524 -0.00001 0.00000 0.00017 0.00017 2.05541 R24 2.63723 0.00009 0.00000 -0.00177 -0.00177 2.63546 R25 2.64419 -0.00004 0.00000 0.00101 0.00101 2.64521 R26 2.05833 -0.00001 0.00000 0.00028 0.00028 2.05862 R27 2.06243 -0.00001 0.00000 0.00035 0.00035 2.06278 R28 2.06348 -0.00001 0.00000 0.00031 0.00031 2.06378 R29 2.61757 -0.00003 0.00000 0.00099 0.00099 2.61856 R30 2.63237 0.00004 0.00000 -0.00062 -0.00062 2.63175 R31 2.04320 -0.00000 0.00000 -0.00001 -0.00001 2.04319 R32 2.59422 0.00002 0.00000 0.00023 0.00025 2.59447 R33 2.78530 0.00005 0.00000 -0.00049 -0.00049 2.78481 R34 2.61644 0.00004 0.00000 -0.00127 -0.00127 2.61517 R35 2.04419 0.00000 0.00000 -0.00002 -0.00002 2.04417 R36 2.61507 -0.00007 0.00000 0.00130 0.00130 2.61637 R37 2.04515 0.00000 0.00000 -0.00009 -0.00009 2.04505 R38 2.03884 0.00000 0.00000 0.00006 0.00006 2.03890 R39 2.03736 0.00000 0.00000 -0.00072 -0.00072 2.03664 R40 2.65648 -0.00001 0.00000 0.00136 0.00136 2.65784 R41 2.65449 0.00005 0.00000 -0.00025 -0.00025 2.65424 R42 2.03957 -0.00000 0.00000 0.00001 0.00001 2.03959 R43 2.61843 -0.00006 0.00000 0.00039 0.00039 2.61882 R44 2.04570 0.00002 0.00000 -0.00017 -0.00017 2.04553 R45 2.62145 -0.00003 0.00000 0.00042 0.00042 2.62186 R46 2.04363 -0.00002 0.00000 -0.00006 -0.00006 2.04357 R47 2.65409 0.00003 0.00000 -0.00041 -0.00041 2.65369 R48 2.04598 0.00002 0.00000 -0.00046 -0.00046 2.04551 R49 2.65099 -0.00002 0.00000 -0.00019 -0.00019 2.65080 R50 2.04624 0.00002 0.00000 -0.00052 -0.00052 2.04572 R51 2.69834 0.00001 0.00000 -0.00038 -0.00038 2.69796 A1 1.55909 0.00000 0.00000 -0.00049 -0.00047 1.55862 A2 1.88864 0.00001 0.00000 -0.00007 -0.00007 1.88857 A3 2.10591 -0.00003 0.00000 0.00179 0.00178 2.10769 A4 1.90579 -0.00000 0.00000 0.00036 0.00035 1.90615 A5 2.27147 0.00003 0.00000 -0.00219 -0.00221 2.26926 A6 1.96537 0.00002 0.00000 0.00121 0.00121 1.96658 A7 1.79824 -0.00005 0.00000 0.00084 0.00085 1.79909 A8 1.79868 0.00003 0.00000 -0.00046 -0.00046 1.79822 A9 1.87134 -0.00001 0.00000 0.00126 0.00126 1.87260 A10 1.90251 -0.00002 0.00000 0.00248 0.00248 1.90498 A11 1.92513 0.00001 0.00000 -0.00017 -0.00017 1.92497 A12 1.92187 0.00001 0.00000 -0.00113 -0.00113 1.92074 A13 1.90857 -0.00001 0.00000 0.00062 0.00062 1.90919 A14 1.93344 0.00001 0.00000 -0.00293 -0.00293 1.93051 A15 1.94984 0.00001 0.00000 0.00002 0.00002 1.94986 A16 1.98275 -0.00000 0.00000 0.00069 0.00069 1.98343 A17 1.85326 0.00000 0.00000 0.00024 0.00024 1.85350 A18 1.92273 -0.00000 0.00000 0.00082 0.00082 1.92355 A19 1.88719 0.00000 0.00000 -0.00157 -0.00157 1.88562 A20 1.86222 -0.00001 0.00000 -0.00039 -0.00039 1.86183 A21 1.96100 0.00002 0.00000 -0.00010 -0.00010 1.96090 A22 1.88614 0.00001 0.00000 -0.00044 -0.00044 1.88570 A23 1.87171 -0.00002 0.00000 -0.00040 -0.00040 1.87131 A24 1.89775 -0.00003 0.00000 0.00371 0.00371 1.90146 A25 1.94475 0.00001 0.00000 -0.00241 -0.00241 1.94234 A26 1.90085 0.00001 0.00000 -0.00040 -0.00040 1.90045 A27 2.15154 -0.00003 0.00000 0.00102 0.00101 2.15255 A28 2.10919 0.00001 0.00000 0.00010 0.00010 2.10929 A29 2.02242 0.00002 0.00000 -0.00110 -0.00110 2.02132 A30 1.93473 -0.00002 0.00000 0.00156 0.00156 1.93629 A31 1.93255 0.00000 0.00000 -0.00037 -0.00037 1.93218 A32 1.91374 -0.00001 0.00000 0.00087 0.00087 1.91461 A33 1.89911 0.00001 0.00000 -0.00089 -0.00089 1.89822 A34 1.89486 0.00002 0.00000 -0.00109 -0.00109 1.89377 A35 1.88782 0.00000 0.00000 -0.00014 -0.00014 1.88768 A36 1.97696 0.00001 0.00000 -0.00077 -0.00079 1.97617 A37 2.10041 0.00004 0.00000 -0.00345 -0.00345 2.09697 A38 2.20514 -0.00006 0.00000 0.00430 0.00430 2.20944 A39 2.08507 0.00002 0.00000 -0.00028 -0.00028 2.08478 A40 2.03248 0.00001 0.00000 -0.00097 -0.00097 2.03151 A41 2.16564 -0.00003 0.00000 0.00125 0.00125 2.16689 A42 2.13613 -0.00000 0.00000 0.00016 0.00015 2.13628 A43 2.06518 -0.00004 0.00000 0.00203 0.00203 2.06721 A44 2.08184 0.00004 0.00000 -0.00219 -0.00219 2.07965 A45 1.99613 0.00001 0.00000 -0.00274 -0.00274 1.99340 A46 2.08290 0.00001 0.00000 -0.00134 -0.00139 2.08151 A47 2.20415 -0.00002 0.00000 0.00409 0.00403 2.20818 A48 2.04286 -0.00001 0.00000 0.00009 0.00009 2.04295 A49 2.11267 0.00002 0.00000 -0.00139 -0.00139 2.11128 A50 2.12766 -0.00000 0.00000 0.00130 0.00130 2.12896 A51 2.06389 -0.00001 0.00000 0.00067 0.00067 2.06456 A52 2.11842 0.00002 0.00000 -0.00110 -0.00110 2.11732 A53 2.10087 -0.00001 0.00000 0.00043 0.00043 2.10130 A54 1.92584 -0.00000 0.00000 -0.00009 -0.00009 1.92575 A55 2.14686 0.00003 0.00000 -0.00120 -0.00120 2.14566 A56 2.21048 -0.00003 0.00000 0.00131 0.00130 2.21178 A57 1.92718 -0.00004 0.00000 0.00272 0.00268 1.92986 A58 2.10136 0.00005 0.00000 -0.00552 -0.00562 2.09574 A59 2.25464 -0.00001 0.00000 0.00283 0.00272 2.25736 A60 2.06571 -0.00003 0.00000 0.00106 0.00106 2.06677 A61 2.08205 -0.00001 0.00000 0.00001 0.00001 2.08206 A62 2.13543 0.00004 0.00000 -0.00107 -0.00107 2.13435 A63 2.12160 -0.00004 0.00000 0.00436 0.00436 2.12596 A64 2.09427 0.00002 0.00000 -0.00133 -0.00133 2.09294 A65 2.06731 0.00002 0.00000 -0.00302 -0.00303 2.06428 A66 1.99620 0.00002 0.00000 -0.00064 -0.00065 1.99556 A67 2.12719 -0.00002 0.00000 0.00095 0.00096 2.12815 A68 2.15978 -0.00001 0.00000 -0.00031 -0.00031 2.15948 A69 2.11255 -0.00001 0.00000 0.00090 0.00086 2.11341 A70 2.10181 -0.00000 0.00000 0.00504 0.00500 2.10681 A71 2.06881 0.00001 0.00000 -0.00587 -0.00591 2.06290 A72 2.11237 -0.00003 0.00000 0.00239 0.00237 2.11474 A73 2.07911 0.00000 0.00000 -0.00057 -0.00057 2.07854 A74 2.09171 0.00003 0.00000 -0.00181 -0.00181 2.08990 A75 2.09272 0.00000 0.00000 0.00122 0.00121 2.09393 A76 2.09661 0.00000 0.00000 -0.00188 -0.00190 2.09471 A77 2.09385 -0.00001 0.00000 0.00068 0.00067 2.09452 A78 2.09271 0.00001 0.00000 0.00003 0.00002 2.09274 A79 2.09730 -0.00001 0.00000 -0.00042 -0.00042 2.09688 A80 2.09318 0.00000 0.00000 0.00039 0.00040 2.09357 A81 2.08870 0.00001 0.00000 -0.00149 -0.00149 2.08721 A82 2.09672 -0.00001 0.00000 0.00123 0.00123 2.09795 A83 2.09776 0.00000 0.00000 0.00026 0.00026 2.09802 A84 3.14127 0.00001 0.00000 0.00040 0.00040 3.14167 A85 3.14142 -0.00001 0.00000 -0.00106 -0.00106 3.14036 D1 0.00906 0.00000 0.00000 0.00438 0.00437 0.01343 D2 3.11352 0.00000 0.00000 0.00634 0.00633 3.11985 D3 -0.00529 -0.00001 0.00000 0.00065 0.00066 -0.00463 D4 3.13506 0.00000 0.00000 0.02261 0.02254 -3.12559 D5 -2.77661 -0.00001 0.00000 0.00155 0.00155 -2.77506 D6 -0.69653 -0.00001 0.00000 0.00228 0.00228 -0.69424 D7 1.42990 0.00000 0.00000 0.00015 0.00015 1.43005 D8 -3.14024 -0.00000 0.00000 0.00617 0.00618 -3.13405 D9 -0.00361 -0.00000 0.00000 -0.00164 -0.00164 -0.00525 D10 -1.00471 0.00000 0.00000 0.00874 0.00874 -0.99597 D11 1.08906 -0.00001 0.00000 0.01300 0.01300 1.10206 D12 3.13581 -0.00001 0.00000 0.01209 0.01209 -3.13529 D13 2.14302 -0.00000 0.00000 0.01837 0.01837 2.16139 D14 -2.04640 -0.00002 0.00000 0.02263 0.02263 -2.02377 D15 0.00035 -0.00001 0.00000 0.02172 0.02172 0.02207 D16 -0.00002 0.00000 0.00000 0.00273 0.00273 0.00272 D17 -3.13705 0.00001 0.00000 -0.00194 -0.00194 -3.13899 D18 3.13599 0.00001 0.00000 -0.00603 -0.00603 3.12996 D19 -0.00105 0.00001 0.00000 -0.01071 -0.01070 -0.01175 D20 -0.01017 -0.00000 0.00000 -0.00816 -0.00815 -0.01832 D21 -3.11198 -0.00000 0.00000 -0.01005 -0.01005 -3.12203 D22 0.00608 -0.00000 0.00000 0.00885 0.00884 0.01492 D23 -3.13494 -0.00000 0.00000 -0.00572 -0.00570 -3.14064 D24 0.00618 -0.00000 0.00000 0.00005 0.00005 0.00623 D25 -3.13856 0.00000 0.00000 0.00113 0.00113 -3.13743 D26 0.00354 -0.00001 0.00000 -0.00252 -0.00252 0.00102 D27 3.14037 -0.00001 0.00000 0.00236 0.00236 -3.14045 D28 -0.00623 0.00000 0.00000 0.00154 0.00154 -0.00470 D29 3.13858 -0.00000 0.00000 0.00042 0.00043 3.13901 D30 -0.92220 -0.00001 0.00000 0.00231 0.00231 -0.91989 D31 1.26605 -0.00001 0.00000 0.00399 0.00399 1.27004 D32 -2.97588 -0.00002 0.00000 0.00405 0.00404 -2.97183 D33 -2.98978 0.00002 0.00000 -0.00078 -0.00078 -2.99056 D34 -0.80153 0.00002 0.00000 0.00090 0.00090 -0.80063 D35 1.23973 0.00001 0.00000 0.00096 0.00096 1.24069 D36 1.16512 0.00000 0.00000 0.00318 0.00319 1.16830 D37 -2.92981 0.00000 0.00000 0.00486 0.00486 -2.92495 D38 -0.88855 -0.00001 0.00000 0.00492 0.00492 -0.88363 D39 1.14020 0.00002 0.00000 -0.00587 -0.00587 1.13434 D40 -0.94681 0.00001 0.00000 -0.00772 -0.00772 -0.95453 D41 -3.04202 0.00001 0.00000 -0.00814 -0.00814 -3.05017 D42 -3.09465 0.00000 0.00000 -0.00352 -0.00353 -3.09818 D43 1.10152 -0.00001 0.00000 -0.00538 -0.00538 1.09614 D44 -0.99369 -0.00000 0.00000 -0.00580 -0.00580 -0.99949 D45 -0.98118 0.00000 0.00000 -0.00542 -0.00541 -0.98660 D46 -3.06820 -0.00000 0.00000 -0.00727 -0.00727 -3.07547 D47 1.11978 -0.00000 0.00000 -0.00769 -0.00769 1.11209 D48 -3.10453 0.00000 0.00000 -0.00279 -0.00279 -3.10732 D49 0.04696 0.00000 0.00000 -0.00457 -0.00457 0.04238 D50 1.12480 0.00001 0.00000 -0.00460 -0.00460 1.12020 D51 -2.00689 0.00001 0.00000 -0.00638 -0.00638 -2.01328 D52 -0.99651 -0.00001 0.00000 -0.00171 -0.00171 -0.99822 D53 2.15498 -0.00001 0.00000 -0.00350 -0.00350 2.15148 D54 1.12784 -0.00000 0.00000 -0.00528 -0.00528 1.12256 D55 -0.98170 -0.00000 0.00000 -0.00495 -0.00495 -0.98665 D56 -3.06347 -0.00000 0.00000 -0.00510 -0.00510 -3.06857 D57 -1.09321 0.00000 0.00000 -0.00684 -0.00684 -1.10006 D58 3.08043 0.00000 0.00000 -0.00651 -0.00651 3.07392 D59 0.99865 0.00000 0.00000 -0.00666 -0.00666 0.99200 D60 -3.12215 0.00001 0.00000 -0.00594 -0.00594 -3.12809 D61 1.05149 0.00001 0.00000 -0.00560 -0.00560 1.04588 D62 -1.03029 0.00001 0.00000 -0.00575 -0.00575 -1.03604 D63 1.92194 -0.00000 0.00000 0.00960 0.00960 1.93154 D64 -1.26201 -0.00001 0.00000 0.01169 0.01169 -1.25032 D65 -2.15860 0.00000 0.00000 0.01083 0.01082 -2.14778 D66 0.94063 -0.00000 0.00000 0.01291 0.01292 0.95355 D67 -0.11409 0.00000 0.00000 0.00917 0.00917 -0.10492 D68 2.98515 -0.00000 0.00000 0.01126 0.01126 2.99641 D69 0.00656 0.00000 0.00000 -0.00277 -0.00277 0.00379 D70 -3.13550 0.00000 0.00000 -0.00284 -0.00284 -3.13834 D71 3.13871 0.00000 0.00000 -0.00106 -0.00106 3.13765 D72 -0.00336 0.00000 0.00000 -0.00113 -0.00113 -0.00449 D73 3.13554 -0.00000 0.00000 0.00257 0.00257 3.13811 D74 0.00312 -0.00000 0.00000 0.00274 0.00273 0.00586 D75 0.00314 -0.00000 0.00000 0.00090 0.00090 0.00405 D76 -3.12927 -0.00001 0.00000 0.00107 0.00107 -3.12820 D77 -3.14047 -0.00000 0.00000 0.00066 0.00066 -3.13982 D78 0.00154 -0.00000 0.00000 0.00020 0.00020 0.00174 D79 0.00158 -0.00000 0.00000 0.00073 0.00073 0.00230 D80 -3.13959 -0.00000 0.00000 0.00027 0.00027 -3.13932 D81 -0.00124 0.00000 0.00000 -0.00032 -0.00032 -0.00155 D82 -3.14028 0.00000 0.00000 -0.00033 -0.00033 -3.14061 D83 3.13109 0.00000 0.00000 -0.00046 -0.00046 3.13063 D84 -0.00795 0.00000 0.00000 -0.00047 -0.00047 -0.00842 D85 0.00093 0.00001 0.00000 -0.00531 -0.00531 -0.00438 D86 -3.13928 -0.00001 0.00000 -0.02974 -0.02978 3.11412 D87 -3.14128 0.00000 0.00000 0.01045 0.01047 -3.13082 D88 0.00169 -0.00001 0.00000 -0.01398 -0.01401 -0.01232 D89 -3.07147 -0.00001 0.00000 -0.28659 -0.28658 2.92514 D90 0.07099 -0.00001 0.00000 -0.28831 -0.28830 -0.21731 D91 0.07077 -0.00001 0.00000 -0.30306 -0.30307 -0.23230 D92 -3.06996 -0.00001 0.00000 -0.30478 -0.30479 2.90843 D93 -3.14143 0.00000 0.00000 0.00037 0.00037 -3.14106 D94 0.00058 -0.00000 0.00000 -0.00005 -0.00005 0.00053 D95 -0.00026 -0.00000 0.00000 0.00083 0.00083 0.00057 D96 -3.14144 -0.00000 0.00000 0.00041 0.00041 -3.14102 D97 3.14128 -0.00000 0.00000 -0.00056 -0.00056 3.14072 D98 -0.00073 -0.00000 0.00000 -0.00014 -0.00014 -0.00087 D99 -0.00283 0.00000 0.00000 -0.00055 -0.00055 -0.00338 D100 3.13833 0.00000 0.00000 -0.00013 -0.00013 3.13821 D101 -3.13815 -0.00000 0.00000 -0.01591 -0.01590 3.12914 D102 0.00823 -0.00000 0.00000 -0.03254 -0.03257 -0.02435 D103 0.00259 -0.00000 0.00000 -0.01422 -0.01420 -0.01161 D104 -3.13421 -0.00000 0.00000 -0.03085 -0.03088 3.11809 D105 3.13884 0.00000 0.00000 0.01346 0.01345 -3.13090 D106 -0.00188 -0.00000 0.00000 0.00830 0.00829 0.00640 D107 -0.00192 0.00000 0.00000 0.01179 0.01179 0.00987 D108 3.14054 -0.00000 0.00000 0.00663 0.00662 -3.13602 D109 -0.00149 0.00000 0.00000 0.00742 0.00743 0.00594 D110 -3.14070 -0.00000 0.00000 -0.00221 -0.00218 3.14030 D111 3.13540 0.00000 0.00000 0.02377 0.02373 -3.12405 D112 -0.00381 0.00000 0.00000 0.01414 0.01411 0.01030 D113 0.00016 -0.00000 0.00000 -0.00262 -0.00263 -0.00247 D114 -3.14047 -0.00000 0.00000 -0.00477 -0.00477 3.13794 D115 3.14087 0.00000 0.00000 0.00258 0.00257 -3.13974 D116 0.00024 0.00000 0.00000 0.00043 0.00042 0.00067 D117 -0.00033 0.00000 0.00000 0.00206 0.00206 0.00173 D118 3.14129 0.00000 0.00000 -0.00144 -0.00144 3.13985 D119 3.13889 0.00000 0.00000 0.01167 0.01167 -3.13263 D120 -0.00268 0.00000 0.00000 0.00817 0.00817 0.00549 D121 0.00099 -0.00000 0.00000 -0.00444 -0.00444 -0.00345 D122 -3.14063 -0.00000 0.00000 -0.00094 -0.00094 -3.14157 D123 -3.14156 -0.00000 0.00000 -0.00229 -0.00230 3.13932 D124 0.00000 -0.00000 0.00000 0.00121 0.00120 0.00120 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 1.099496 0.001800 NO RMS Displacement 0.163432 0.001200 NO Predicted change in Energy=-3.986542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748388 -1.795148 2.498455 2 9 0 -3.569689 -1.200462 1.725225 3 9 0 -7.074953 -1.144193 -1.393746 4 8 0 -0.928113 0.328316 -1.304525 5 7 0 -2.131370 2.062175 0.760217 6 7 0 1.559766 -1.014138 0.189858 7 7 0 -1.824090 2.811197 -0.333263 8 7 0 -3.419935 3.832046 0.887979 9 7 0 8.725599 0.903863 -1.606956 10 6 0 -1.590120 -0.200728 -0.167374 11 6 0 -0.890870 -1.562215 0.188828 12 6 0 -1.447517 0.796735 1.015246 13 6 0 -3.078093 -0.456927 -0.485425 14 6 0 -0.820776 -2.501783 -1.027834 15 6 0 0.481672 -1.396960 0.800936 16 6 0 -3.990365 -0.938828 0.452932 17 6 0 -3.589531 -0.219517 -1.766620 18 6 0 2.664720 -0.986388 1.023691 19 6 0 -5.328627 -1.178429 0.185039 20 6 0 -4.925479 -0.443364 -2.090103 21 6 0 -3.082305 2.690269 1.473841 22 6 0 2.407503 -1.382862 2.312721 23 6 0 -5.769150 -0.919873 -1.101131 24 6 0 3.968785 -0.570302 0.477832 25 6 0 -2.625079 3.857721 -0.214111 26 6 0 5.061670 -0.275048 1.312445 27 6 0 4.144004 -0.461049 -0.911471 28 6 0 6.285769 0.100796 0.782516 29 6 0 5.364030 -0.083764 -1.453834 30 6 0 6.447574 0.198737 -0.608959 31 6 0 7.705895 0.587563 -1.160112 32 1 0 -1.516544 -2.036654 0.946508 33 1 0 -0.390006 1.010145 1.172773 34 1 0 -1.863895 0.384741 1.931723 35 1 0 -0.193553 -2.078128 -1.811314 36 1 0 -1.817620 -2.681263 -1.434803 37 1 0 -0.397939 -3.462719 -0.726991 38 1 0 -1.102358 1.286646 -1.339916 39 1 0 -2.916059 0.142780 -2.530946 40 1 0 -5.992109 -1.551190 0.953792 41 1 0 -5.302053 -0.254590 -3.086950 42 1 0 -3.488904 2.290091 2.389615 43 1 0 3.083675 -1.475271 3.146855 44 1 0 -2.632134 4.656769 -0.939621 45 1 0 4.964292 -0.325300 2.389332 46 1 0 3.310910 -0.679896 -1.565314 47 1 0 7.114985 0.325304 1.441052 48 1 0 5.481600 -0.008088 -2.527316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426886 0.000000 3 F 8.762285 4.692337 0.000000 4 O 4.667164 4.300520 6.321383 0.000000 5 N 5.117950 3.693887 6.273705 2.952500 0.000000 6 N 2.568645 5.357553 8.779698 3.197641 4.838749 7 N 5.987879 4.835070 6.658927 2.812619 1.360571 8 N 7.185671 5.103876 6.582430 4.826218 2.192982 9 N 9.368829 12.911456 15.934159 9.675581 11.172241 10 C 3.888115 2.915492 5.698904 1.418186 2.504817 11 C 2.841795 3.109253 6.397044 2.409481 3.873181 12 C 3.706718 2.999413 6.421720 2.422919 1.460833 13 C 5.033521 2.383586 4.155992 2.431038 2.965432 14 C 3.923815 4.102352 6.410279 2.845617 5.073903 15 C 1.763877 4.160102 7.872935 3.065459 4.335350 16 C 5.231943 1.365339 3.600983 3.751226 3.543488 17 C 6.284188 3.627069 3.625222 2.756228 3.703682 18 C 2.549775 6.277406 10.036441 4.478559 5.689080 19 C 6.531642 2.338060 2.354440 4.884015 4.588551 20 C 7.421250 4.119235 2.365653 4.146270 4.712653 21 C 5.986903 3.929189 6.234372 4.235409 1.344634 22 C 1.719634 6.008763 10.183900 5.209504 5.905921 23 C 7.496761 3.592304 1.356859 5.003496 5.058722 24 C 3.994261 7.666921 11.215895 5.288093 6.649930 25 C 7.119917 5.498957 6.797946 4.065144 2.101678 26 C 4.724588 8.690635 12.465012 6.564305 7.583363 27 C 4.993759 8.185350 11.250079 5.148200 6.967174 28 C 6.099315 9.985591 13.593934 7.513163 8.642670 29 C 6.312969 9.548024 12.484247 6.307390 8.104819 30 C 6.790606 10.380353 13.611690 7.409546 8.885118 31 C 8.213972 11.775440 14.883785 8.639107 10.130840 32 H 2.756226 2.349685 6.096654 3.317602 4.148869 33 H 3.305003 3.911824 7.477747 2.625159 2.075889 34 H 3.449221 2.337786 6.368007 3.369299 2.063433 35 H 4.420570 4.967464 6.957030 2.566590 5.244999 36 H 4.779133 3.904906 5.477575 3.140981 5.236102 37 H 3.807671 4.603386 7.099482 3.871250 5.978380 38 H 5.258879 4.654945 6.448548 0.974684 2.463914 39 H 6.517562 4.510712 4.499548 2.343173 3.889932 40 H 6.919523 2.566367 2.617085 5.854621 5.291426 41 H 8.377225 5.201230 2.607970 4.759009 5.497393 42 H 5.886907 3.554139 6.242425 4.904374 2.133022 43 H 2.444649 6.809097 11.132134 6.257968 6.738417 44 H 8.054535 6.502890 7.320932 4.666084 3.141995 45 H 4.466118 8.604405 12.646173 6.985144 7.661754 46 H 4.931990 7.644689 10.397652 4.365069 6.522688 47 H 6.793231 10.796804 14.544754 8.498802 9.432674 48 H 7.131287 10.071330 12.658703 6.533974 8.546998 6 7 8 9 10 6 N 0.000000 7 N 5.133939 0.000000 8 N 6.983573 2.253949 0.000000 9 N 7.632589 10.796118 12.740210 0.000000 10 C 3.272771 3.025550 4.552501 10.474090 0.000000 11 C 2.511176 4.502246 5.998587 10.088748 1.571457 12 C 3.606144 2.453231 3.622119 10.506174 1.553660 13 C 4.719770 3.503757 4.516458 11.934686 1.543003 14 C 3.059876 5.451314 7.109386 10.152195 2.574322 15 C 1.297018 4.930673 6.524770 8.891234 2.580876 16 C 5.556873 4.401538 4.824510 13.012855 2.586648 17 C 5.565473 3.789000 4.846733 12.367291 2.560387 18 C 1.384547 6.034269 7.762651 6.872234 4.487712 19 C 6.890354 5.335497 5.407596 14.320211 3.880275 20 C 6.898000 4.826725 5.423539 13.725901 3.857509 21 C 6.076189 2.205301 1.326983 12.333254 3.643908 22 C 2.315418 6.519029 7.948848 7.778902 4.850701 23 C 7.442348 5.483976 5.661811 14.617784 4.342046 24 C 2.466433 6.756465 8.610579 5.398776 5.608413 25 C 6.435148 1.323250 1.359065 11.811146 4.188596 26 C 3.750972 7.723145 9.433241 4.830850 6.814815 27 C 2.863061 6.830818 8.881546 4.830910 5.788059 28 C 4.891772 8.623286 10.398753 3.508171 7.938693 29 C 4.247322 7.829787 9.898268 3.506993 7.073108 30 C 5.099004 8.678790 10.621182 2.585072 8.059721 31 C 6.493286 9.820838 11.768834 1.157372 9.382048 32 H 3.328925 5.023351 6.169924 10.957568 2.148667 33 H 2.977491 2.751097 4.150266 9.530606 2.168520 34 H 4.088082 3.319554 3.923593 11.177170 2.196346 35 H 2.865466 5.361790 7.254370 9.406663 2.859645 36 H 4.101898 5.601835 7.098305 11.137425 2.794850 37 H 3.266309 6.446003 8.059416 10.152847 3.517819 38 H 3.836758 1.964308 4.100457 9.839033 1.955772 39 H 5.364162 3.625280 5.055060 11.703042 2.731773 40 H 7.609391 6.169223 5.966544 15.139208 4.739016 41 H 7.641920 5.392409 6.003585 14.153000 4.722846 42 H 6.422300 3.233763 2.153438 12.926264 4.043236 43 H 3.358389 7.387232 8.692933 7.751794 5.869662 44 H 7.141913 2.103982 2.154280 11.980306 5.027667 45 H 4.111324 7.958158 9.478020 5.623930 7.036518 46 H 2.501769 6.330396 8.466437 5.641709 5.118978 47 H 5.849791 9.446424 11.117000 3.495592 8.868066 48 H 4.876059 8.132365 10.278531 3.493171 7.457591 11 12 13 14 15 11 C 0.000000 12 C 2.560755 0.000000 13 C 2.541697 2.546068 0.000000 14 C 1.538820 3.930292 3.093723 0.000000 15 C 1.511905 2.929163 3.900040 2.502280 0.000000 16 C 3.172576 3.129609 1.394626 3.831683 4.508893 17 C 3.592964 3.655102 1.399783 3.663407 4.955140 18 C 3.697403 4.482197 5.961347 4.319011 2.232462 19 C 4.454324 4.433231 2.456621 4.852118 5.846936 20 C 4.766910 4.824652 2.447041 4.713183 6.205219 21 C 4.953511 2.543288 3.707234 6.191147 5.464447 22 C 3.927130 4.614678 6.227257 4.778396 2.448370 23 C 5.086670 5.109041 2.799142 5.195596 6.551202 24 C 4.968265 5.611945 7.113312 5.379362 3.598293 25 C 5.704871 3.502515 4.346841 6.660401 6.188206 26 C 6.192903 6.603527 8.337936 6.711067 4.743070 27 C 5.270026 6.046434 7.234654 5.369094 4.149812 28 C 7.390685 7.768025 9.465762 7.781630 5.994260 29 C 6.633847 7.298548 8.505675 6.654330 5.535873 30 C 7.588819 8.082580 9.549005 7.765125 6.334511 31 C 8.963568 9.410679 10.855440 9.070043 7.744252 32 H 1.091164 2.835062 2.642802 2.144403 2.103156 33 H 2.799294 1.090269 3.482489 4.166758 2.586936 34 H 2.788386 1.087677 2.832894 4.263695 3.155127 35 H 2.180134 4.222168 3.564666 1.089372 2.782763 36 H 2.178833 4.270385 2.727230 1.091575 3.454665 37 H 2.166476 4.720164 4.034397 1.092106 2.715813 38 H 3.240030 2.430213 2.770150 3.811676 3.780758 39 H 3.795467 3.893553 2.137770 3.693680 5.001681 40 H 5.158288 5.115647 3.429321 5.618999 6.477422 41 H 5.647933 5.726321 3.428538 5.419565 7.062021 42 H 5.141353 2.878588 3.997591 6.462192 5.646567 43 H 4.955249 5.498860 7.224809 5.807451 3.504267 44 H 6.556002 4.486055 5.153161 7.384691 7.026589 45 H 6.376135 6.652696 8.541751 7.062656 4.874971 46 H 4.637936 5.610914 6.483459 4.547415 3.757380 47 H 8.320127 8.586035 10.402983 8.778617 6.883079 48 H 7.099375 7.823691 8.811307 6.941678 6.164860 16 17 18 19 20 16 C 0.000000 17 C 2.367379 0.000000 18 C 6.679685 6.891268 0.000000 19 C 1.385684 2.784410 8.039516 0.000000 20 C 2.754442 1.392662 8.222026 2.424690 0.000000 21 C 3.877780 4.384600 6.837305 4.655512 5.091036 22 C 6.677477 7.345666 1.372935 8.025991 8.604658 23 C 2.362106 2.384138 8.697669 1.383887 1.384525 24 C 7.967716 7.892322 1.473660 9.321878 9.258419 25 C 5.031485 4.468145 7.278703 5.729860 5.225947 26 C 9.116947 9.182974 2.516894 10.490254 10.552195 27 C 8.261830 7.784419 2.491809 9.562830 9.145765 28 C 10.333847 10.204031 3.788421 11.699898 11.586205 29 C 9.584967 8.960051 3.773477 10.872769 10.315432 30 C 10.553305 10.112299 4.287196 11.883010 11.487054 31 C 11.905221 11.340453 5.714872 13.222214 12.707451 32 H 2.751115 3.867858 4.311842 3.981001 4.835330 33 H 4.156832 4.515424 3.652358 5.491398 5.773176 34 H 2.908700 4.125613 4.817974 4.183153 5.121928 35 H 4.565150 3.871576 4.171196 5.582461 5.014110 36 H 3.364587 3.051224 5.385923 4.148442 3.885409 37 H 4.546182 4.667488 4.310102 5.510124 5.610098 38 H 4.062957 2.938815 4.994416 5.124786 4.262859 39 H 3.350752 1.081212 6.712343 3.865573 2.139083 40 H 2.152400 3.866054 8.675516 1.081730 3.410319 41 H 3.836596 2.162692 8.994575 3.400014 1.082195 42 H 3.798437 4.856186 7.104094 4.502817 5.440901 43 H 7.588613 8.381577 2.218639 8.923413 9.624818 44 H 5.924078 5.037727 7.984765 6.525754 5.709150 45 H 9.182154 9.510574 2.755004 10.560821 10.857571 46 H 7.579511 6.918711 2.685971 8.829149 8.256480 47 H 11.220661 11.188059 4.658281 12.596915 12.571105 48 H 9.973278 9.105426 4.636974 11.206586 10.425350 21 22 23 24 25 21 C 0.000000 22 C 6.887097 0.000000 23 C 5.184856 8.872789 0.000000 24 C 7.832064 2.542572 9.871306 0.000000 25 C 2.102661 7.692559 5.787693 7.972779 0.000000 26 C 8.668535 3.045063 11.115206 1.406469 8.859812 27 C 8.236508 3.776319 9.925579 1.404563 8.059688 28 C 9.743928 4.425349 12.243813 2.431383 9.721675 29 C 9.359868 4.961415 11.170102 2.432028 8.994336 30 C 10.067989 5.230664 12.277698 2.813704 9.790664 31 C 11.302405 6.634463 13.559229 4.241404 10.877402 32 H 5.007343 4.206200 4.850225 5.697251 6.108972 33 H 3.187779 3.853831 6.150674 4.688264 3.876556 34 H 2.647572 4.638364 5.113827 6.086548 4.152782 35 H 6.471070 4.925094 5.738745 4.983852 6.610422 36 H 6.238028 5.794950 4.339173 6.449559 6.700776 37 H 7.064612 4.629920 5.954490 5.374565 7.668901 38 H 3.715855 5.726006 5.167658 5.698153 3.193203 39 H 4.749280 7.357241 3.363589 7.547337 4.387845 40 H 5.169853 8.510493 2.161245 10.020383 6.477439 41 H 5.865176 9.479805 2.145753 9.937594 5.685992 42 H 1.078938 6.947237 5.262004 8.213032 3.159596 43 H 7.626927 1.077743 9.834956 2.953993 8.504515 44 H 3.145565 8.511921 6.400460 8.538359 1.079302 45 H 8.641731 2.767938 11.302373 2.169077 9.048433 46 H 7.840133 4.043446 9.095084 2.149244 7.592871 47 H 10.467993 5.083112 13.191440 3.410056 10.492206 48 H 9.830100 5.896273 11.377378 3.411100 9.274354 26 27 28 29 30 26 C 0.000000 27 C 2.412988 0.000000 28 C 1.385822 2.787906 0.000000 29 C 2.789321 1.387431 2.425887 0.000000 30 C 2.415988 2.415215 1.404271 1.402743 0.000000 31 C 3.721500 3.721354 2.455097 2.453831 1.427700 32 H 6.819829 6.162501 8.091457 7.544383 8.416865 33 H 5.602857 5.202474 6.748718 6.419084 7.112346 34 H 6.984432 6.700296 8.235189 7.995274 8.693112 35 H 6.373880 4.715832 7.311449 5.915405 7.122805 36 H 7.788574 6.383118 8.849931 7.636980 8.791465 37 H 6.642882 5.447321 7.723290 6.719072 7.764099 38 H 6.889786 5.546378 7.777878 6.610989 7.662853 39 H 8.865123 7.268548 9.780309 8.352925 9.559016 40 H 11.132978 10.363802 12.389701 11.700936 12.658995 41 H 11.258857 9.695532 12.221976 10.791737 12.016642 42 H 8.991805 8.759408 10.144951 9.938900 10.587673 43 H 2.952636 4.315432 4.281063 5.320024 5.312651 44 H 9.412186 8.491695 10.161281 9.309979 10.120498 45 H 1.082448 3.403909 2.123609 3.871441 3.385925 46 H 3.392722 1.081411 3.869312 2.140818 3.394889 47 H 2.143144 3.870329 1.082438 3.407865 2.159630 48 H 3.871870 2.145995 3.407864 1.082550 2.157771 31 32 33 34 35 31 C 0.000000 32 H 9.817216 0.000000 33 H 8.435908 3.256265 0.000000 34 H 10.058900 2.637130 1.771859 0.000000 35 H 8.362491 3.059020 4.298930 4.781850 0.000000 36 H 10.072638 2.485319 4.739623 4.553682 1.772886 37 H 9.069978 2.466888 4.859596 4.901095 1.770486 38 H 8.837781 4.055071 2.626310 3.478073 3.517079 39 H 10.719278 4.336042 4.566267 4.591406 3.586410 40 H 14.024199 4.501823 6.163760 4.663295 6.445675 41 H 13.176823 5.811593 6.623670 6.116924 5.572191 42 H 11.866874 4.969254 3.566810 2.545718 6.898441 43 H 6.646065 5.130174 4.705396 5.423527 5.973869 44 H 11.112241 7.043006 4.773596 5.204329 7.215633 45 H 4.576927 6.856508 5.650836 6.880241 6.879041 46 H 4.592008 5.608418 4.904094 6.335719 3.781115 47 H 2.680300 8.962517 7.540947 8.992474 8.352790 48 H 2.677973 8.071960 7.014501 8.601956 6.083181 36 37 38 39 40 36 H 0.000000 37 H 1.768379 0.000000 38 H 4.032977 4.840283 0.000000 39 H 3.222316 4.753399 2.452854 0.000000 40 H 4.940527 6.146032 6.101153 4.947223 0.000000 41 H 4.556271 6.317581 4.802601 2.481938 4.299412 42 H 6.491050 7.236167 4.540034 5.399168 4.804483 43 H 6.816795 5.574789 6.729203 8.417382 9.337298 44 H 7.399686 8.423949 3.722658 4.794687 7.308434 45 H 8.134427 6.950424 7.301363 9.302052 11.117837 46 H 5.506753 4.711947 4.836841 6.354871 9.677356 47 H 9.854006 8.688703 8.728270 10.790363 13.249701 48 H 7.849718 7.052987 6.814305 8.399015 12.089056 41 42 43 44 45 41 H 0.000000 42 H 6.305210 0.000000 43 H 10.520020 7.612500 0.000000 44 H 5.988400 4.173612 9.325861 0.000000 45 H 11.635829 8.848548 2.330879 9.675155 0.000000 46 H 8.756678 8.408315 4.784223 8.011945 4.301004 47 H 13.229585 10.826017 4.733212 10.928656 2.438852 48 H 10.800978 10.484645 6.332369 9.492857 4.953954 46 47 48 46 H 0.000000 47 H 4.951732 0.000000 48 H 2.467523 4.304305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2695628 0.0614974 0.0587486 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.1577600587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.001324 -0.007605 0.001696 Rot= 0.999981 -0.006054 -0.000488 0.000760 Ang= -0.70 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1636 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1646 1447. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82532918 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000797714 0.000186702 -0.000622910 2 9 -0.000168842 0.000070705 -0.000187801 3 9 -0.000064953 -0.000044038 0.000015966 4 8 0.000457353 0.000177950 -0.000181336 5 7 0.000342687 -0.000523135 0.000515664 6 7 0.000556506 0.000305829 -0.000373448 7 7 0.000614345 -0.000216728 -0.000511062 8 7 0.000561472 -0.000291951 -0.000098871 9 7 -0.000669420 -0.000273323 0.000301252 10 6 -0.000141816 0.000184562 0.000544051 11 6 0.000070465 -0.000318941 -0.000328997 12 6 -0.000037401 0.000473530 -0.000048154 13 6 -0.000325164 0.000074177 -0.001072709 14 6 0.000076363 -0.000267580 -0.000424581 15 6 0.000064635 -0.000441392 0.001065613 16 6 -0.000475984 -0.000260767 0.000774588 17 6 -0.000004015 -0.000047919 0.000063997 18 6 -0.001404636 -0.000204048 -0.000006817 19 6 0.000418833 -0.000108963 0.000488519 20 6 -0.000403381 -0.000196546 0.000220382 21 6 -0.000690703 0.000321350 -0.000419444 22 6 0.001246828 0.000288539 0.000251847 23 6 0.000405837 0.000364248 -0.000672152 24 6 0.001228365 0.000338494 0.000284891 25 6 -0.000822229 0.000159542 0.000774766 26 6 -0.000226249 -0.000277307 0.000201108 27 6 -0.000175112 -0.000063150 -0.000537695 28 6 -0.000049589 0.000038971 -0.000228716 29 6 -0.000293053 -0.000069509 0.000274422 30 6 -0.000334255 -0.000128303 0.000167165 31 6 0.000847253 0.000374855 -0.000307831 32 1 0.000096678 0.000064305 0.000056149 33 1 0.000034593 -0.000131558 -0.000268371 34 1 0.000047392 0.000185935 0.000003314 35 1 -0.000010320 0.000068191 0.000127500 36 1 0.000075452 0.000018992 0.000042784 37 1 -0.000114784 0.000093285 0.000063288 38 1 -0.000015128 -0.000014804 -0.000041413 39 1 0.000199819 0.000043012 0.000201619 40 1 -0.000084015 0.000002344 -0.000058238 41 1 -0.000107966 -0.000025437 -0.000009880 42 1 -0.000019043 0.000212731 0.000052065 43 1 0.000902662 0.000222982 -0.000066415 44 1 0.000030219 -0.000040448 0.000002755 45 1 -0.000956604 -0.000400653 0.000221938 46 1 -0.000098845 0.000019355 -0.000082297 47 1 0.000211578 0.000081582 0.000031069 48 1 0.000001885 -0.000025669 -0.000197573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404636 RMS 0.000391337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001845430 RMS 0.000315336 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07953 0.00071 0.00249 0.00338 0.00618 Eigenvalues --- 0.00739 0.00883 0.01142 0.01282 0.01491 Eigenvalues --- 0.01604 0.01713 0.01758 0.01936 0.02035 Eigenvalues --- 0.02050 0.02111 0.02117 0.02141 0.02152 Eigenvalues --- 0.02155 0.02161 0.02165 0.02186 0.02196 Eigenvalues --- 0.02228 0.02241 0.02279 0.02285 0.02296 Eigenvalues --- 0.02362 0.02467 0.02485 0.02562 0.02914 Eigenvalues --- 0.03640 0.04667 0.04807 0.05114 0.05217 Eigenvalues --- 0.05450 0.05509 0.05631 0.05738 0.06167 Eigenvalues --- 0.07356 0.07761 0.08833 0.09483 0.12854 Eigenvalues --- 0.14895 0.15322 0.15553 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16022 0.16060 0.16383 0.16635 0.17155 Eigenvalues --- 0.17404 0.18654 0.18871 0.20345 0.22021 Eigenvalues --- 0.22238 0.22607 0.22791 0.23747 0.23977 Eigenvalues --- 0.24167 0.24531 0.24893 0.24918 0.24993 Eigenvalues --- 0.25075 0.25320 0.25601 0.25781 0.26664 Eigenvalues --- 0.26878 0.27251 0.28569 0.28912 0.30007 Eigenvalues --- 0.31080 0.31619 0.32434 0.33974 0.34589 Eigenvalues --- 0.34740 0.34813 0.34912 0.35023 0.35300 Eigenvalues --- 0.35569 0.35633 0.35660 0.35715 0.35744 Eigenvalues --- 0.35790 0.35828 0.36103 0.36133 0.36477 Eigenvalues --- 0.36911 0.39200 0.39288 0.41071 0.41709 Eigenvalues --- 0.42248 0.42736 0.43862 0.45174 0.45270 Eigenvalues --- 0.45721 0.46579 0.47111 0.47362 0.47542 Eigenvalues --- 0.47731 0.48156 0.48813 0.49887 0.51004 Eigenvalues --- 0.51506 0.53248 0.54174 0.56129 0.61198 Eigenvalues --- 0.65177 1.01671 1.30987 RFO step: Lambda=-7.95343515D-02 EMin=-7.95342899D-02 I= 1 Eig= -7.95D-02 Dot1= 4.20D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.20D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.92D-05. Quartic linear search produced a step of -0.80381. Iteration 1 RMS(Cart)= 0.12005112 RMS(Int)= 0.00713518 Iteration 2 RMS(Cart)= 0.02285285 RMS(Int)= 0.00052896 Iteration 3 RMS(Cart)= 0.00035155 RMS(Int)= 0.00049653 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00049653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33324 -0.00018 -0.00199 -0.03622 -0.03819 3.29506 R2 3.24964 0.00084 0.00250 -0.00151 0.00092 3.25055 R3 2.58012 -0.00024 -0.00077 -0.00693 -0.00770 2.57242 R4 2.56409 0.00007 0.00020 0.05214 0.05234 2.61643 R5 2.67998 0.00045 0.00125 0.02096 0.02222 2.70220 R6 1.84189 -0.00001 -0.00014 0.00429 0.00415 1.84603 R7 2.57111 0.00022 0.00087 0.02051 0.02167 2.59277 R8 2.76058 -0.00039 -0.00124 -0.01399 -0.01523 2.74535 R9 2.54099 0.00042 0.00080 -0.02154 -0.02077 2.52022 R10 2.45101 0.00020 0.00076 0.01425 0.01508 2.46609 R11 2.61641 -0.00064 -0.00182 -0.00032 -0.00211 2.61430 R12 2.50058 0.00048 0.00078 -0.00553 -0.00462 2.49596 R13 2.50763 -0.00057 -0.00082 0.00576 0.00475 2.51238 R14 2.56826 -0.00059 -0.00125 0.00155 0.00010 2.56836 R15 2.18712 -0.00078 -0.00042 -0.00239 -0.00280 2.18431 R16 2.96962 0.00041 0.00139 -0.00972 -0.00833 2.96129 R17 2.93599 0.00011 0.00027 0.01122 0.01150 2.94749 R18 2.91585 0.00066 0.00112 0.01813 0.01925 2.93510 R19 2.90795 0.00021 0.00039 0.01366 0.01405 2.92200 R20 2.85709 0.00020 0.00069 -0.00848 -0.00779 2.84930 R21 2.06200 -0.00004 -0.00002 0.00281 0.00279 2.06480 R22 2.06031 -0.00003 -0.00007 -0.00097 -0.00104 2.05927 R23 2.05541 -0.00009 -0.00014 -0.00043 -0.00057 2.05484 R24 2.63546 0.00068 0.00142 0.01029 0.01169 2.64715 R25 2.64521 -0.00023 -0.00081 -0.00255 -0.00338 2.64183 R26 2.05862 -0.00007 -0.00023 0.00089 0.00066 2.05928 R27 2.06278 -0.00009 -0.00028 0.00510 0.00482 2.06760 R28 2.06378 -0.00011 -0.00025 0.00265 0.00240 2.06619 R29 2.61856 -0.00031 -0.00080 0.01489 0.01409 2.63266 R30 2.63175 0.00015 0.00050 0.01185 0.01235 2.64410 R31 2.04319 -0.00000 0.00001 -0.00354 -0.00353 2.03966 R32 2.59447 -0.00064 -0.00020 0.00435 0.00410 2.59857 R33 2.78481 -0.00061 0.00039 -0.01207 -0.01168 2.77314 R34 2.61517 0.00041 0.00102 -0.02207 -0.02103 2.59414 R35 2.04417 0.00001 0.00002 -0.00199 -0.00197 2.04220 R36 2.61637 -0.00047 -0.00104 -0.01014 -0.01116 2.60521 R37 2.04505 0.00004 0.00008 -0.00440 -0.00432 2.04073 R38 2.03890 -0.00003 -0.00005 0.00241 0.00236 2.04126 R39 2.03664 0.00050 0.00058 0.00603 0.00661 2.04325 R40 2.65784 -0.00112 -0.00110 -0.01603 -0.01712 2.64072 R41 2.65424 0.00013 0.00020 -0.01435 -0.01414 2.64010 R42 2.03959 -0.00003 -0.00001 -0.00028 -0.00029 2.03930 R43 2.61882 0.00005 -0.00032 0.00297 0.00265 2.62148 R44 2.04553 0.00033 0.00014 0.00132 0.00145 2.04698 R45 2.62186 -0.00033 -0.00034 0.00909 0.00876 2.63062 R46 2.04357 0.00012 0.00005 0.00512 0.00517 2.04874 R47 2.65369 0.00014 0.00033 -0.00861 -0.00828 2.64540 R48 2.04551 0.00020 0.00037 0.00060 0.00098 2.04649 R49 2.65080 0.00031 0.00015 -0.00150 -0.00135 2.64945 R50 2.04572 0.00019 0.00042 -0.00253 -0.00211 2.04361 R51 2.69796 0.00019 0.00030 0.00849 0.00880 2.70676 A1 1.55862 0.00004 0.00038 0.01805 0.01760 1.57622 A2 1.88857 0.00005 0.00006 0.07871 0.07877 1.96733 A3 2.10769 -0.00012 -0.00143 -0.08242 -0.08458 2.02311 A4 1.90615 -0.00009 -0.00028 0.02037 0.01882 1.92497 A5 2.26926 0.00022 0.00177 0.06304 0.06358 2.33284 A6 1.96658 -0.00046 -0.00097 -0.00331 -0.00479 1.96179 A7 1.79909 -0.00039 -0.00068 -0.03388 -0.03443 1.76466 A8 1.79822 0.00014 0.00037 -0.01674 -0.01732 1.78090 A9 1.87260 -0.00011 -0.00101 0.00664 0.00562 1.87822 A10 1.90498 -0.00011 -0.00199 0.00858 0.00656 1.91155 A11 1.92497 0.00005 0.00013 -0.01141 -0.01142 1.91355 A12 1.92074 0.00009 0.00091 -0.02396 -0.02298 1.89776 A13 1.90919 -0.00003 -0.00050 0.02868 0.02815 1.93733 A14 1.93051 0.00010 0.00235 -0.00833 -0.00581 1.92470 A15 1.94986 0.00001 -0.00001 0.00128 0.00127 1.95112 A16 1.98343 0.00000 -0.00055 -0.00849 -0.00904 1.97439 A17 1.85350 -0.00001 -0.00019 0.02402 0.02383 1.87733 A18 1.92355 -0.00008 -0.00066 0.01113 0.01048 1.93403 A19 1.88562 0.00006 0.00126 -0.01187 -0.01065 1.87497 A20 1.86183 0.00003 0.00031 -0.01707 -0.01670 1.84513 A21 1.96090 0.00010 0.00008 0.04646 0.04647 2.00737 A22 1.88570 0.00015 0.00036 -0.04216 -0.04210 1.84360 A23 1.87131 -0.00019 0.00032 0.01092 0.01132 1.88263 A24 1.90146 -0.00025 -0.00298 0.01851 0.01590 1.91736 A25 1.94234 0.00013 0.00193 -0.02770 -0.02607 1.91627 A26 1.90045 0.00006 0.00032 -0.00828 -0.00798 1.89247 A27 2.15255 0.00009 -0.00082 -0.00561 -0.00644 2.14611 A28 2.10929 -0.00018 -0.00008 0.00801 0.00792 2.11720 A29 2.02132 0.00009 0.00088 -0.00229 -0.00147 2.01985 A30 1.93629 -0.00015 -0.00125 -0.00255 -0.00380 1.93249 A31 1.93218 0.00003 0.00030 0.00135 0.00161 1.93379 A32 1.91461 -0.00009 -0.00070 0.01767 0.01694 1.93155 A33 1.89822 0.00007 0.00072 -0.00578 -0.00507 1.89315 A34 1.89377 0.00013 0.00088 -0.00725 -0.00636 1.88740 A35 1.88768 0.00002 0.00011 -0.00384 -0.00378 1.88389 A36 1.97617 0.00010 0.00064 -0.00512 -0.00503 1.97114 A37 2.09697 0.00066 0.00277 -0.02212 -0.01931 2.07765 A38 2.20944 -0.00076 -0.00346 0.02614 0.02266 2.23210 A39 2.08478 0.00023 0.00023 -0.00160 -0.00141 2.08338 A40 2.03151 -0.00000 0.00078 -0.00064 0.00010 2.03161 A41 2.16689 -0.00023 -0.00101 0.00223 0.00116 2.16805 A42 2.13628 0.00004 -0.00012 -0.00194 -0.00208 2.13421 A43 2.06721 -0.00031 -0.00164 -0.01238 -0.01401 2.05320 A44 2.07965 0.00027 0.00176 0.01428 0.01605 2.09570 A45 1.99340 0.00105 0.00220 0.00700 0.00865 2.00205 A46 2.08151 0.00070 0.00112 -0.00315 -0.00189 2.07962 A47 2.20818 -0.00175 -0.00324 -0.00364 -0.00675 2.20144 A48 2.04295 -0.00003 -0.00007 -0.01253 -0.01257 2.03037 A49 2.11128 0.00012 0.00112 -0.00130 -0.00020 2.11108 A50 2.12896 -0.00009 -0.00105 0.01383 0.01277 2.14173 A51 2.06456 -0.00009 -0.00054 -0.00663 -0.00715 2.05742 A52 2.11732 0.00015 0.00088 -0.00335 -0.00249 2.11484 A53 2.10130 -0.00006 -0.00034 0.00999 0.00963 2.11093 A54 1.92575 0.00008 0.00007 0.00038 -0.00054 1.92521 A55 2.14566 0.00015 0.00097 0.00637 0.00734 2.15300 A56 2.21178 -0.00023 -0.00105 -0.00676 -0.00793 2.20385 A57 1.92986 -0.00072 -0.00216 -0.01736 -0.02017 1.90969 A58 2.09574 0.00116 0.00452 0.00362 0.00831 2.10405 A59 2.25736 -0.00044 -0.00219 0.01266 0.01063 2.26799 A60 2.06677 -0.00016 -0.00085 -0.01274 -0.01363 2.05314 A61 2.08206 -0.00006 -0.00001 -0.00845 -0.00850 2.07356 A62 2.13435 0.00022 0.00086 0.02119 0.02208 2.15643 A63 2.12596 -0.00185 -0.00350 -0.01293 -0.01645 2.10951 A64 2.09294 0.00079 0.00107 0.01371 0.01476 2.10771 A65 2.06428 0.00106 0.00244 -0.00077 0.00166 2.06595 A66 1.99556 0.00027 0.00052 0.02992 0.02986 2.02542 A67 2.12815 -0.00017 -0.00077 -0.01146 -0.01227 2.11588 A68 2.15948 -0.00009 0.00025 -0.01838 -0.01819 2.14129 A69 2.11341 -0.00033 -0.00069 0.00214 0.00148 2.11489 A70 2.10681 -0.00086 -0.00402 -0.02173 -0.02573 2.08108 A71 2.06290 0.00119 0.00475 0.01951 0.02428 2.08719 A72 2.11474 -0.00065 -0.00191 0.00067 -0.00123 2.11351 A73 2.07854 0.00034 0.00046 0.01199 0.01245 2.09098 A74 2.08990 0.00031 0.00145 -0.01267 -0.01121 2.07869 A75 2.09393 -0.00026 -0.00098 0.00535 0.00438 2.09831 A76 2.09471 0.00025 0.00153 -0.00357 -0.00205 2.09266 A77 2.09452 0.00002 -0.00053 -0.00176 -0.00230 2.09221 A78 2.09274 -0.00010 -0.00002 0.00221 0.00218 2.09492 A79 2.09688 0.00002 0.00034 -0.00384 -0.00350 2.09337 A80 2.09357 0.00008 -0.00032 0.00163 0.00130 2.09488 A81 2.08721 0.00029 0.00120 -0.00965 -0.00845 2.07876 A82 2.09795 -0.00025 -0.00099 0.00509 0.00409 2.10204 A83 2.09802 -0.00005 -0.00021 0.00458 0.00436 2.10238 A84 3.14167 -0.00001 -0.00032 0.04291 0.04259 3.18426 A85 3.14036 0.00011 0.00085 -0.18790 -0.18705 2.95331 D1 0.01343 -0.00010 -0.00351 0.06530 0.06206 0.07549 D2 3.11985 -0.00010 -0.00509 0.03440 0.03013 -3.13321 D3 -0.00463 0.00006 -0.00053 -0.06675 -0.06722 -0.07186 D4 -3.12559 0.00004 -0.01812 -0.01701 -0.03542 3.12218 D5 -2.77506 -0.00004 -0.00125 0.18254 0.18124 -2.59382 D6 -0.69424 -0.00006 -0.00184 0.16248 0.16062 -0.53362 D7 1.43005 0.00003 -0.00012 0.15044 0.15039 1.58045 D8 -3.13405 -0.00000 -0.00497 -0.10858 -0.10884 3.04029 D9 -0.00525 0.00004 0.00132 -0.03463 -0.03373 -0.03898 D10 -0.99597 0.00004 -0.00702 -0.08081 -0.08811 -1.08408 D11 1.10206 -0.00011 -0.01045 -0.05720 -0.06876 1.03329 D12 -3.13529 -0.00006 -0.00972 -0.08292 -0.09364 3.05426 D13 2.16139 -0.00001 -0.01477 -0.17127 -0.18472 1.97667 D14 -2.02377 -0.00016 -0.01819 -0.14766 -0.16537 -2.18914 D15 0.02207 -0.00011 -0.01746 -0.17338 -0.19024 -0.16818 D16 0.00272 -0.00010 -0.00220 0.07745 0.07554 0.07826 D17 -3.13899 0.00005 0.00156 0.02676 0.02762 -3.11138 D18 3.12996 -0.00006 0.00484 0.15895 0.16741 -2.98582 D19 -0.01175 0.00010 0.00860 0.10827 0.11948 0.10773 D20 -0.01832 0.00012 0.00655 -0.04455 -0.03791 -0.05623 D21 -3.12203 0.00009 0.00808 -0.01004 -0.00144 -3.12347 D22 0.01492 -0.00007 -0.00710 -0.00844 -0.01590 -0.00098 D23 -3.14064 -0.00009 0.00458 0.00655 0.01078 -3.12986 D24 0.00623 0.00003 -0.00004 -0.01858 -0.01852 -0.01229 D25 -3.13743 -0.00003 -0.00091 0.02089 0.01981 -3.11762 D26 0.00102 0.00011 0.00203 -0.08273 -0.07937 -0.07835 D27 -3.14045 -0.00005 -0.00190 -0.02965 -0.02971 3.11302 D28 -0.00470 -0.00009 -0.00123 0.06334 0.06150 0.05680 D29 3.13901 -0.00002 -0.00034 0.02306 0.02255 -3.12163 D30 -0.91989 -0.00003 -0.00186 0.00544 0.00354 -0.91636 D31 1.27004 -0.00013 -0.00320 0.01476 0.01151 1.28154 D32 -2.97183 -0.00010 -0.00325 0.00459 0.00120 -2.97063 D33 -2.99056 0.00011 0.00062 0.00453 0.00512 -2.98544 D34 -0.80063 0.00002 -0.00072 0.01385 0.01309 -0.78754 D35 1.24069 0.00004 -0.00077 0.00367 0.00278 1.24347 D36 1.16830 -0.00005 -0.00256 0.01164 0.00924 1.17755 D37 -2.92495 -0.00015 -0.00391 0.02096 0.01721 -2.90774 D38 -0.88363 -0.00012 -0.00396 0.01079 0.00691 -0.87673 D39 1.13434 0.00017 0.00472 -0.01330 -0.00832 1.12602 D40 -0.95453 0.00009 0.00621 -0.00217 0.00382 -0.95071 D41 -3.05017 0.00009 0.00654 0.01333 0.01975 -3.03041 D42 -3.09818 0.00003 0.00283 -0.01410 -0.01101 -3.10919 D43 1.09614 -0.00006 0.00433 -0.00297 0.00113 1.09726 D44 -0.99949 -0.00006 0.00466 0.01253 0.01705 -0.98244 D45 -0.98660 0.00011 0.00435 0.00060 0.00531 -0.98129 D46 -3.07547 0.00003 0.00584 0.01173 0.01745 -3.05802 D47 1.11209 0.00003 0.00618 0.02723 0.03338 1.14546 D48 -3.10732 0.00001 0.00224 0.01876 0.02093 -3.08639 D49 0.04238 -0.00000 0.00368 0.00252 0.00613 0.04852 D50 1.12020 0.00013 0.00370 0.00013 0.00385 1.12405 D51 -2.01328 0.00012 0.00513 -0.01611 -0.01095 -2.02422 D52 -0.99822 -0.00002 0.00138 0.01654 0.01794 -0.98028 D53 2.15148 -0.00004 0.00281 0.00030 0.00315 2.15463 D54 1.12256 -0.00000 0.00425 -0.01195 -0.00767 1.11489 D55 -0.98665 -0.00001 0.00398 -0.00385 0.00018 -0.98648 D56 -3.06857 0.00000 0.00410 -0.01115 -0.00704 -3.07561 D57 -1.10006 0.00004 0.00550 -0.01041 -0.00490 -1.10496 D58 3.07392 0.00004 0.00524 -0.00231 0.00294 3.07685 D59 0.99200 0.00005 0.00535 -0.00961 -0.00428 0.98772 D60 -3.12809 0.00002 0.00477 0.01074 0.01549 -3.11260 D61 1.04588 0.00002 0.00450 0.01883 0.02333 1.06921 D62 -1.03604 0.00003 0.00462 0.01154 0.01611 -1.01992 D63 1.93154 -0.00002 -0.00771 0.03452 0.02692 1.95846 D64 -1.25032 0.00000 -0.00940 -0.00172 -0.01114 -1.26146 D65 -2.14778 -0.00006 -0.00870 0.03868 0.03006 -2.11772 D66 0.95355 -0.00004 -0.01038 0.00244 -0.00800 0.94555 D67 -0.10492 -0.00002 -0.00737 0.02075 0.01340 -0.09151 D68 2.99641 0.00000 -0.00905 -0.01549 -0.02466 2.97176 D69 0.00379 0.00003 0.00222 0.01108 0.01333 0.01713 D70 -3.13834 0.00002 0.00228 -0.00756 -0.00522 3.13962 D71 3.13765 0.00004 0.00085 0.02661 0.02741 -3.11813 D72 -0.00449 0.00003 0.00091 0.00797 0.00885 0.00436 D73 3.13811 -0.00002 -0.00207 0.00285 0.00085 3.13896 D74 0.00586 -0.00002 -0.00220 0.00690 0.00474 0.01060 D75 0.00405 -0.00003 -0.00073 -0.01220 -0.01291 -0.00886 D76 -3.12820 -0.00003 -0.00086 -0.00815 -0.00901 -3.13721 D77 -3.13982 -0.00003 -0.00053 -0.01668 -0.01721 3.12615 D78 0.00174 -0.00002 -0.00016 -0.01446 -0.01463 -0.01289 D79 0.00230 -0.00002 -0.00058 0.00144 0.00084 0.00314 D80 -3.13932 -0.00001 -0.00022 0.00367 0.00342 -3.13590 D81 -0.00155 0.00001 0.00025 0.00695 0.00727 0.00571 D82 -3.14061 0.00001 0.00027 0.00250 0.00282 -3.13779 D83 3.13063 0.00002 0.00037 0.00273 0.00312 3.13375 D84 -0.00842 0.00001 0.00038 -0.00172 -0.00132 -0.00975 D85 -0.00438 -0.00001 0.00426 0.05777 0.06152 0.05714 D86 3.11412 0.00003 0.02394 0.00191 0.02569 3.13981 D87 -3.13082 -0.00002 -0.00841 0.04148 0.03261 -3.09820 D88 -0.01232 0.00002 0.01126 -0.01438 -0.00322 -0.01553 D89 2.92514 0.00019 0.23035 -0.02294 0.20752 3.13266 D90 -0.21731 0.00016 0.23174 -0.01636 0.21549 -0.00183 D91 -0.23230 0.00020 0.24361 -0.00584 0.23766 0.00536 D92 2.90843 0.00017 0.24499 0.00074 0.24563 -3.12912 D93 -3.14106 -0.00001 -0.00030 0.00380 0.00351 -3.13755 D94 0.00053 0.00001 0.00004 -0.00737 -0.00733 -0.00680 D95 0.00057 -0.00002 -0.00067 0.00156 0.00088 0.00144 D96 -3.14102 -0.00001 -0.00033 -0.00961 -0.00997 3.13219 D97 3.14072 0.00001 0.00045 -0.00791 -0.00748 3.13324 D98 -0.00087 -0.00000 0.00011 0.00335 0.00348 0.00261 D99 -0.00338 0.00001 0.00044 -0.00352 -0.00307 -0.00645 D100 3.13821 0.00000 0.00010 0.00774 0.00790 -3.13708 D101 3.12914 0.00003 0.01278 0.00221 0.01494 -3.13911 D102 -0.02435 0.00005 0.02618 -0.00637 0.01974 -0.00461 D103 -0.01161 0.00007 0.01142 -0.00427 0.00715 -0.00446 D104 3.11809 0.00008 0.02482 -0.01285 0.01195 3.13004 D105 -3.13090 -0.00001 -0.01081 -0.00302 -0.01391 3.13838 D106 0.00640 0.00002 -0.00666 -0.00619 -0.01290 -0.00650 D107 0.00987 -0.00005 -0.00947 0.00332 -0.00614 0.00372 D108 -3.13602 -0.00001 -0.00532 0.00015 -0.00513 -3.14115 D109 0.00594 -0.00004 -0.00597 -0.00085 -0.00685 -0.00091 D110 3.14030 -0.00003 0.00176 0.00095 0.00269 -3.14020 D111 -3.12405 -0.00004 -0.01907 0.00779 -0.01134 -3.13539 D112 0.01030 -0.00003 -0.01134 0.00959 -0.00180 0.00850 D113 -0.00247 0.00001 0.00211 0.00272 0.00484 0.00237 D114 3.13794 0.00001 0.00384 -0.00359 0.00026 3.13820 D115 -3.13974 -0.00003 -0.00207 0.00586 0.00378 -3.13596 D116 0.00067 -0.00003 -0.00034 -0.00046 -0.00080 -0.00013 D117 0.00173 -0.00001 -0.00165 0.00695 0.00529 0.00702 D118 3.13985 0.00002 0.00116 0.01174 0.01291 -3.13042 D119 -3.13263 -0.00002 -0.00938 0.00517 -0.00425 -3.13688 D120 0.00549 -0.00000 -0.00657 0.00996 0.00337 0.00887 D121 -0.00345 0.00003 0.00357 -0.00786 -0.00428 -0.00773 D122 -3.14157 0.00000 0.00076 -0.01265 -0.01190 3.12971 D123 3.13932 0.00003 0.00185 -0.00155 0.00031 3.13963 D124 0.00120 0.00000 -0.00097 -0.00635 -0.00732 -0.00611 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.798040 0.001800 NO RMS Displacement 0.138347 0.001200 NO Predicted change in Energy=-1.440907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743212 -1.780888 2.448784 2 9 0 -3.569315 -1.123223 1.762635 3 9 0 -7.172458 -1.083470 -1.254621 4 8 0 -0.964292 0.248857 -1.383262 5 7 0 -2.061429 2.049078 0.764047 6 7 0 1.569577 -1.028460 0.153565 7 7 0 -1.616585 2.784181 -0.305635 8 7 0 -3.411663 3.765906 0.685422 9 7 0 8.689442 1.118371 -1.517356 10 6 0 -1.601999 -0.254514 -0.206536 11 6 0 -0.893752 -1.598244 0.178707 12 6 0 -1.417218 0.762062 0.961896 13 6 0 -3.112383 -0.482187 -0.488139 14 6 0 -0.839902 -2.581138 -1.013741 15 6 0 0.478981 -1.396105 0.768753 16 6 0 -4.014722 -0.910486 0.494014 17 6 0 -3.656515 -0.259356 -1.756467 18 6 0 2.658888 -0.965253 1.004027 19 6 0 -5.373762 -1.120721 0.271174 20 6 0 -5.013128 -0.460831 -2.033524 21 6 0 -3.077077 2.672128 1.363107 22 6 0 2.387513 -1.294946 2.311150 23 6 0 -5.824887 -0.887638 -1.004220 24 6 0 3.961045 -0.551841 0.468326 25 6 0 -2.462938 3.798020 -0.287249 26 6 0 5.082614 -0.465387 1.297399 27 6 0 4.107426 -0.226776 -0.882502 28 6 0 6.315909 -0.072500 0.798381 29 6 0 5.338519 0.169869 -1.397212 30 6 0 6.458583 0.245828 -0.557346 31 6 0 7.732854 0.638842 -1.080238 32 1 0 -1.487468 -2.070181 0.965247 33 1 0 -0.358486 0.981457 1.097688 34 1 0 -1.801078 0.335317 1.885435 35 1 0 -0.232908 -2.173948 -1.821982 36 1 0 -1.844304 -2.778532 -1.400167 37 1 0 -0.403207 -3.535658 -0.707694 38 1 0 -0.964895 1.224863 -1.424568 39 1 0 -2.987599 0.067546 -2.537917 40 1 0 -6.024111 -1.447144 1.070161 41 1 0 -5.413859 -0.286404 -3.021043 42 1 0 -3.569623 2.291707 2.245992 43 1 0 3.044573 -1.329672 3.169140 44 1 0 -2.414270 4.581020 -1.028268 45 1 0 4.982596 -0.703764 2.349317 46 1 0 3.252459 -0.285350 -1.546563 47 1 0 7.171844 -0.013834 1.459231 48 1 0 5.431398 0.414216 -2.446574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416018 0.000000 3 F 8.766951 4.699793 0.000000 4 O 4.660473 4.308761 6.350825 0.000000 5 N 5.037161 3.651629 6.325386 3.009225 0.000000 6 N 2.552853 5.385750 8.854897 3.227052 4.798763 7 N 5.830551 4.833085 6.835718 2.831013 1.372036 8 N 7.151179 5.008875 6.436133 4.758016 2.185592 9 N 9.342298 12.886435 16.016149 9.693741 11.029607 10 C 3.857532 2.915926 5.728496 1.429943 2.541582 11 C 2.804685 3.145332 6.460772 2.420022 3.874151 12 C 3.653066 2.971028 6.437525 2.443008 1.452777 13 C 5.017743 2.384470 4.175314 2.439256 3.013267 14 C 3.890466 4.157341 6.511705 2.856727 5.107989 15 C 1.743668 4.177436 7.920625 3.069219 4.280536 16 C 5.216959 1.361266 3.613716 3.764753 3.556303 17 C 6.273499 3.624631 3.645939 2.765074 3.771758 18 C 2.534245 6.276222 10.088154 4.505624 5.605816 19 C 6.526498 2.341045 2.358971 4.904726 4.611085 20 C 7.414113 4.115116 2.378462 4.161679 4.778971 21 C 5.966796 3.847936 6.142407 4.228315 1.333644 22 C 1.720119 5.984494 10.205513 5.221743 5.776600 23 C 7.474026 3.577512 1.384557 5.006065 5.090647 24 C 3.973314 7.662118 11.278567 5.322446 6.566766 25 C 6.992102 5.444698 6.851594 4.005464 2.079720 26 C 4.678316 8.689365 12.533221 6.652905 7.592387 27 C 4.983038 8.169010 11.318489 5.118525 6.778303 28 C 6.057836 9.987566 13.681116 7.606849 8.641878 29 C 6.301903 9.539719 12.574408 6.303321 7.934840 30 C 6.768299 10.383418 13.713443 7.468682 8.808427 31 C 8.195376 11.786680 15.005503 8.711157 10.065690 32 H 2.694532 2.422116 6.182276 3.341728 4.163917 33 H 3.266458 3.896313 7.498500 2.656843 2.037436 34 H 3.356947 2.295448 6.381586 3.375213 2.064527 35 H 4.398493 5.008504 7.047581 2.568537 5.278729 36 H 4.743939 3.964723 5.593178 3.152744 5.294977 37 H 3.789043 4.684721 7.220465 3.885069 6.008743 38 H 5.191823 4.738647 6.625038 0.976879 2.582974 39 H 6.496372 4.500119 4.526006 2.336638 3.960710 40 H 6.914379 2.571083 2.618314 5.873455 5.293404 41 H 8.370305 5.194823 2.616913 4.771528 5.569575 42 H 5.935293 3.448968 6.051986 4.912481 2.128304 43 H 2.453318 6.764938 11.136337 6.267942 6.578120 44 H 7.907810 6.454584 7.401219 4.582149 3.122118 45 H 4.375211 8.582269 12.683765 7.085556 7.727193 46 H 4.949319 7.628200 10.459500 4.253591 6.247070 47 H 6.740105 10.802560 14.637900 8.622382 9.486422 48 H 7.124753 10.054551 12.748373 6.485586 8.314043 6 7 8 9 10 6 N 0.000000 7 N 4.989862 0.000000 8 N 6.934088 2.273386 0.000000 9 N 7.621898 10.509871 12.581670 0.000000 10 C 3.284442 3.040346 4.498250 10.465028 0.000000 11 C 2.528493 4.467967 5.947331 10.104169 1.567047 12 C 3.574957 2.394859 3.616258 10.412407 1.559745 13 C 4.757200 3.597205 4.417365 11.954252 1.553189 14 C 3.094996 5.467293 7.055925 10.234665 2.577897 15 C 1.304998 4.797968 6.464550 8.885975 2.566105 16 C 5.595912 4.476725 4.719000 13.021431 2.596594 17 C 5.617098 3.940729 4.714394 12.424893 2.573587 18 C 1.383430 5.835507 7.703049 6.860499 4.486176 19 C 6.944949 5.449528 5.282098 14.352215 3.899323 20 C 6.959710 5.005218 5.274719 13.802924 3.875081 21 C 6.062074 2.220427 1.329494 12.213198 3.633850 22 C 2.322759 6.286466 7.866744 7.758599 4.830885 23 C 7.485880 5.628507 5.507633 14.661280 4.343954 24 C 2.458731 6.545076 8.546748 5.393540 5.611711 25 C 6.304793 1.320803 1.359117 11.535565 4.143762 26 C 3.737222 7.616342 9.509526 4.841523 6.854949 27 C 2.856012 6.493299 8.656592 4.817399 5.749368 28 C 4.884395 8.503172 10.458096 3.523417 7.983498 29 C 4.248037 7.509969 9.686822 3.484649 7.054686 30 C 5.102116 8.468467 10.552591 2.580635 8.083712 31 C 6.502933 9.623643 11.708815 1.155889 9.418116 32 H 3.330095 5.019626 6.151482 10.949871 2.163987 33 H 2.940844 2.608054 4.152711 9.419246 2.185165 34 H 4.027477 3.291164 3.975293 11.056363 2.182630 35 H 2.909275 5.366276 7.188423 9.515277 2.858024 36 H 4.139012 5.673944 7.045280 11.232070 2.802523 37 H 3.304495 6.447814 8.019004 10.246551 3.529046 38 H 3.740524 2.026866 4.110430 9.655370 2.019420 39 H 5.404920 3.773972 4.924186 11.768563 2.731108 40 H 7.660257 6.262844 5.843698 15.158026 4.754723 41 H 7.706956 5.587595 5.845330 14.252634 4.738433 42 H 6.466308 3.250798 2.152578 12.877273 4.045946 43 H 3.370465 7.122095 8.591667 7.734384 5.843096 44 H 6.980977 2.094547 2.143813 11.641373 4.971661 45 H 4.071296 7.922356 9.654537 5.657919 7.077507 46 H 2.504943 5.888083 8.112026 5.615342 5.036109 47 H 5.841201 9.390427 11.264805 3.527756 8.933814 48 H 4.873981 7.737856 9.962076 3.460366 7.411723 11 12 13 14 15 11 C 0.000000 12 C 2.541348 0.000000 13 C 2.571496 2.554279 0.000000 14 C 1.546258 3.925993 3.137837 0.000000 15 C 1.507783 2.879334 3.913172 2.514168 0.000000 16 C 3.211368 3.124637 1.400814 3.891515 4.528209 17 C 3.629102 3.667048 1.397995 3.725000 4.977074 18 C 3.701767 4.427193 5.980592 4.350173 2.234498 19 C 4.506337 4.435787 2.469437 4.933530 5.880308 20 C 4.812165 4.837207 2.449796 4.790770 6.236245 21 C 4.940222 2.562119 3.657604 6.184752 5.435929 22 C 3.925048 4.530756 6.224585 4.808887 2.455955 23 C 5.120584 5.100458 2.790772 5.264799 6.568160 24 C 4.974725 5.558388 7.138141 5.418824 3.595527 25 C 5.639072 3.445422 4.333857 6.622363 6.062093 26 C 6.184802 6.623218 8.387276 6.700295 4.726429 27 C 5.293285 5.907732 7.235081 5.480537 4.154466 28 C 7.395343 7.779749 9.524477 7.796324 5.985193 29 C 6.667154 7.180256 8.524631 6.774066 5.546061 30 C 7.615721 8.037590 9.598864 7.840147 6.341146 31 C 9.000435 9.375997 10.919087 9.157774 7.757477 32 H 1.092643 2.833116 2.697110 2.144018 2.088039 33 H 2.790321 1.089719 3.498721 4.169169 2.542115 34 H 2.734011 1.087374 2.832258 4.223125 3.073022 35 H 2.184240 4.215771 3.596188 1.089723 2.797094 36 H 2.188487 4.277564 2.777232 1.094127 3.465974 37 H 2.186302 4.720821 4.087973 1.093379 2.745148 38 H 3.247381 2.472649 2.898728 3.830149 3.710109 39 H 3.813017 3.898351 2.125881 3.735136 5.009343 40 H 5.209424 5.110359 3.440581 5.701281 6.510273 41 H 5.691282 5.739009 3.427933 5.496922 7.093628 42 H 5.154190 2.936249 3.921610 6.466982 5.672159 43 H 4.952294 5.399523 7.211242 5.843954 3.514047 44 H 6.477041 4.420328 5.139569 7.333167 6.879405 45 H 6.327962 6.710530 8.580731 6.981130 4.822869 46 H 4.678816 5.403271 6.455248 4.722495 3.779769 47 H 8.318890 8.638365 10.477449 8.768963 6.868905 48 H 7.137900 7.657820 8.811084 7.096080 6.175923 16 17 18 19 20 16 C 0.000000 17 C 2.370009 0.000000 18 C 6.693294 6.928415 0.000000 19 C 1.393143 2.793244 8.067510 0.000000 20 C 2.754532 1.399196 8.266861 2.424282 0.000000 21 C 3.803896 4.319848 6.801528 4.566485 5.010072 22 C 6.666214 7.358549 1.375104 8.026784 8.622148 23 C 2.349877 2.379590 8.718574 1.372761 1.378617 24 C 7.983868 7.941189 1.467481 9.354204 9.316830 25 C 5.018808 4.477224 7.112614 5.742713 5.262201 26 C 9.143580 9.259639 2.492063 10.527032 10.631042 27 C 8.266289 7.813044 2.490503 9.592864 9.195875 28 C 10.369031 10.296184 3.770026 11.748410 11.684073 29 C 9.603490 9.012433 3.772913 10.917972 10.390345 30 C 10.589266 10.198447 4.282790 11.939778 11.587865 31 C 11.953419 11.444727 5.715104 13.293072 12.828799 32 H 2.820278 3.923211 4.291228 4.060357 4.900297 33 H 4.160761 4.534624 3.592074 5.500480 5.792268 34 H 2.896256 4.130343 4.728600 4.182100 5.129264 35 H 4.611105 3.923142 4.220161 5.649688 5.082325 36 H 3.433399 3.123669 5.417275 4.242498 3.976723 37 H 4.623708 4.734775 4.348953 5.612177 5.697698 38 H 4.188331 3.091582 4.881238 5.274032 4.427254 39 H 3.347257 1.079341 6.744988 3.872563 2.153221 40 H 2.158145 3.873780 8.696612 1.080687 3.409950 41 H 3.834408 2.165212 9.046064 3.396525 1.079909 42 H 3.677170 4.747120 7.137550 4.335838 5.289085 43 H 7.560798 8.385210 2.229185 8.905629 9.630635 44 H 5.919072 5.050018 7.786418 6.554158 5.760630 45 H 9.188940 9.575448 2.697740 10.571031 10.917088 46 H 7.574079 6.912212 2.705570 8.855152 8.281779 47 H 11.263876 11.298423 4.634564 12.650254 12.683559 48 H 9.981537 9.138934 4.636421 11.246941 10.489253 21 22 23 24 25 21 C 0.000000 22 C 6.818960 0.000000 23 C 5.081992 8.865726 0.000000 24 C 7.792931 2.534603 9.901799 0.000000 25 C 2.090090 7.497791 5.811381 7.794854 0.000000 26 C 8.742361 2.996569 11.155686 1.397409 8.810397 27 C 8.066194 3.781336 9.955019 1.397079 7.728065 28 C 9.802045 4.383508 12.300925 2.425714 9.655448 29 C 9.203419 4.960450 11.220268 2.428688 8.675150 30 C 10.025163 5.213048 12.343747 2.815311 9.606485 31 C 11.267600 6.619193 13.643617 4.247625 10.703430 32 H 5.017434 4.174676 4.908199 5.677903 6.079151 33 H 3.212407 3.767627 6.147608 4.626602 3.778863 34 H 2.713243 4.514785 5.102624 5.999776 4.141127 35 H 6.458989 4.972125 5.795995 5.046383 6.556893 36 H 6.234189 5.820926 4.424624 6.492419 6.698682 37 H 7.069258 4.682129 6.041072 5.415984 7.629031 38 H 3.785106 5.616375 5.315908 5.568178 3.187282 39 H 4.691465 7.366252 3.363749 7.596367 4.388304 40 H 5.073384 8.504036 2.157729 10.043262 6.483538 41 H 5.782234 9.503202 2.144295 10.006747 5.732720 42 H 1.080188 6.953833 5.075267 8.243593 3.148180 43 H 7.533309 1.081239 9.812219 2.956238 8.280853 44 H 3.130791 8.290707 6.445084 8.320499 1.079150 45 H 8.793611 2.661843 11.317320 2.145874 9.091398 46 H 7.568084 4.080364 9.113458 2.152415 7.136214 47 H 10.595471 5.025618 13.256966 3.403024 10.507590 48 H 9.591975 5.901052 11.422748 3.404679 8.856261 26 27 28 29 30 26 C 0.000000 27 C 2.399978 0.000000 28 C 1.387226 2.779670 0.000000 29 C 2.780281 1.392065 2.415504 0.000000 30 C 2.416443 2.420129 1.399887 1.402030 0.000000 31 C 3.727768 3.732576 2.458241 2.460335 1.432355 32 H 6.771385 6.173747 8.056752 7.562614 8.415576 33 H 5.633720 5.032429 6.763723 6.272086 7.053561 34 H 6.955007 6.548880 8.199602 7.859833 8.613779 35 H 6.395661 4.848979 7.359985 6.059266 7.227079 36 H 7.785223 6.496347 8.873855 7.764408 8.876657 37 H 6.598574 5.596880 7.707674 6.868317 7.836224 38 H 6.843859 5.303728 7.722354 6.391149 7.537812 39 H 8.951089 7.291530 9.884622 8.404518 9.653228 40 H 11.152345 10.389909 12.419323 11.739336 12.701676 41 H 11.351516 9.758677 12.337796 10.883871 12.137049 42 H 9.130312 8.664139 10.266878 9.855461 10.611750 43 H 2.898968 4.331494 4.231149 5.325634 5.293804 44 H 9.331571 8.103621 10.060215 8.927492 9.886515 45 H 1.083217 3.382026 2.140472 3.863470 3.395432 46 H 3.386739 1.084147 3.863779 2.140368 3.397047 47 H 2.143589 3.862605 1.082954 3.399131 2.154704 48 H 3.861694 2.147113 3.398379 1.081431 2.156999 31 32 33 34 35 31 C 0.000000 32 H 9.825332 0.000000 33 H 8.386330 3.256475 0.000000 34 H 9.989154 2.594516 1.766101 0.000000 35 H 8.480291 3.058322 4.300793 4.743469 0.000000 36 H 10.173631 2.494850 4.752310 4.526931 1.772018 37 H 9.152089 2.474263 4.864744 4.864443 1.767737 38 H 8.724266 4.103853 2.605524 3.527976 3.499379 39 H 10.834174 4.369488 4.578766 4.587545 3.622870 40 H 14.079404 4.580427 6.164265 4.655733 6.513890 41 H 13.321369 5.872727 6.642907 6.124724 5.642945 42 H 11.897132 5.000174 3.653321 2.661807 6.901025 43 H 6.626631 5.093612 4.605761 5.282084 6.030421 44 H 10.886120 7.005107 4.658626 5.185717 7.142683 45 H 4.596559 6.756069 5.738789 6.878452 6.838323 46 H 4.598426 5.653470 4.651429 6.140202 3.973719 47 H 2.681347 8.913824 7.604419 8.989821 8.382291 48 H 2.685895 8.104533 6.812218 8.430968 6.258840 36 37 38 39 40 36 H 0.000000 37 H 1.769045 0.000000 38 H 4.098918 4.846850 0.000000 39 H 3.271355 4.797070 2.582684 0.000000 40 H 5.034470 6.254376 6.241711 4.953071 0.000000 41 H 4.645392 6.404364 4.962453 2.499085 4.296239 42 H 6.479084 7.260071 4.625557 5.307676 4.624511 43 H 6.846815 5.637676 6.610872 8.420796 9.309164 44 H 7.390953 8.368250 3.677164 4.793661 7.333015 45 H 8.060389 6.809685 7.303045 9.381044 11.105694 46 H 5.675772 4.963074 4.481261 6.328163 9.708335 47 H 9.854473 8.630192 8.721077 10.917788 13.279269 48 H 8.014016 7.257260 6.527956 8.426627 12.126861 41 42 43 44 45 41 H 0.000000 42 H 6.147318 0.000000 43 H 10.533368 7.596984 0.000000 44 H 6.054791 4.158914 9.074881 0.000000 45 H 11.709024 9.062228 2.195405 9.697972 0.000000 46 H 8.790857 8.219824 4.834427 7.487457 4.283262 47 H 13.362151 11.014246 4.657208 10.917597 2.461923 48 H 10.883037 10.322961 6.346205 8.996019 4.944884 46 47 48 46 H 0.000000 47 H 4.946726 0.000000 48 H 2.459102 4.297405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2771774 0.0616357 0.0585286 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.9593377828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.09D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.79D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.001900 0.007368 0.003060 Rot= 0.999991 -0.004166 -0.000725 0.000230 Ang= -0.49 deg. B after Tr= -0.003259 0.015063 0.001397 Rot= 0.999998 0.001709 -0.000254 -0.000580 Ang= 0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2455 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2068 88. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.81759368 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001601193 0.003166999 0.010493663 2 9 0.000475542 -0.001842676 0.001203416 3 9 0.014447299 0.001936027 0.002018470 4 8 0.001881012 -0.005264211 -0.000815636 5 7 0.018145987 -0.009229082 -0.012988174 6 7 -0.005580366 0.001060076 0.001442728 7 7 -0.014091258 0.003117662 0.009210716 8 7 0.012533668 0.002895862 0.006036018 9 7 0.005793487 -0.005018237 -0.001034290 10 6 -0.002985000 0.015957978 -0.003959854 11 6 -0.000291026 -0.005687382 -0.005948551 12 6 0.001381311 -0.001903154 0.012385466 13 6 0.000239203 -0.002250499 0.005056810 14 6 -0.000446236 0.001293307 -0.000946182 15 6 0.009460574 -0.003991314 -0.004257996 16 6 -0.002548298 0.001022705 -0.002705116 17 6 -0.002738666 -0.001897810 -0.000035400 18 6 -0.004201664 0.001664293 0.000184028 19 6 0.011669114 0.000038940 0.007072385 20 6 0.008097146 0.001908215 -0.000196734 21 6 -0.014108191 -0.004331426 -0.002165793 22 6 -0.000039677 -0.005136718 -0.002738437 23 6 -0.021821942 -0.001485124 -0.008243302 24 6 -0.001107199 0.000647651 0.000784029 25 6 -0.005164350 0.009738102 -0.012892605 26 6 0.004570321 0.001350389 0.003407749 27 6 0.002255842 0.002739165 -0.009382160 28 6 0.000849987 -0.001946315 0.005772953 29 6 -0.002529956 -0.001850734 0.000133410 30 6 0.001740889 -0.005079019 -0.001585392 31 6 -0.010063973 0.010762125 0.001044406 32 1 -0.002225463 0.002284752 -0.001039814 33 1 0.000999789 -0.003931881 -0.001222849 34 1 0.000160712 0.000475102 0.000844180 35 1 -0.000104565 0.000356872 0.000206852 36 1 0.001087325 0.000700405 0.001058728 37 1 -0.000475633 0.001522373 0.001511496 38 1 -0.005130715 -0.004829044 0.008082409 39 1 -0.000148668 0.000577813 -0.001826117 40 1 -0.000586311 -0.000050772 0.000067281 41 1 -0.000997136 0.000055849 -0.001017667 42 1 0.000254022 -0.000638731 -0.001136958 43 1 -0.001290940 -0.000292609 -0.002233668 44 1 0.000283093 0.000999384 -0.000209130 45 1 0.002987104 0.000446462 -0.000349561 46 1 0.000824631 0.000062591 0.001855147 47 1 0.000019991 -0.000207787 0.000024146 48 1 0.000120375 0.000083428 -0.000965102 ------------------------------------------------------------------- Cartesian Forces: Max 0.021821942 RMS 0.005414322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017302295 RMS 0.003318259 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.12754750 RMS(Int)= 0.00717360 Iteration 2 RMS(Cart)= 0.01820175 RMS(Int)= 0.00012626 Iteration 3 RMS(Cart)= 0.00026886 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80381. Iteration 1 RMS(Cart)= 0.10600332 RMS(Int)= 0.00801528 Iteration 2 RMS(Cart)= 0.02804556 RMS(Int)= 0.00034982 Iteration 3 RMS(Cart)= 0.00065265 RMS(Int)= 0.00006208 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33324 -0.00018 -0.00199 0.00000 -0.04015 3.29310 R2 3.24964 0.00084 0.00250 0.00000 0.00337 3.25301 R3 2.58012 -0.00024 -0.00077 0.00000 -0.00847 2.57165 R4 2.56409 0.00007 0.00020 0.00000 0.05254 2.61663 R5 2.67998 0.00045 0.00125 0.00000 0.02347 2.70345 R6 1.84189 -0.00001 -0.00014 0.00000 0.00401 1.84589 R7 2.57111 0.00022 0.00087 0.00000 0.02256 2.59367 R8 2.76058 -0.00039 -0.00124 0.00000 -0.01646 2.74411 R9 2.54099 0.00042 0.00080 0.00000 -0.01994 2.52105 R10 2.45101 0.00020 0.00076 0.00000 0.01589 2.46690 R11 2.61641 -0.00064 -0.00182 0.00000 -0.00392 2.61249 R12 2.50058 0.00048 0.00078 0.00000 -0.00386 2.49672 R13 2.50763 -0.00057 -0.00082 0.00000 0.00393 2.51156 R14 2.56826 -0.00059 -0.00125 0.00000 -0.00119 2.56707 R15 2.18712 -0.00078 -0.00042 0.00000 -0.00322 2.18390 R16 2.96962 0.00041 0.00139 0.00000 -0.00694 2.96268 R17 2.93599 0.00011 0.00027 0.00000 0.01177 2.94776 R18 2.91585 0.00066 0.00112 0.00000 0.02037 2.93622 R19 2.90795 0.00021 0.00039 0.00000 0.01445 2.92239 R20 2.85709 0.00020 0.00069 0.00000 -0.00710 2.84998 R21 2.06200 -0.00004 -0.00002 0.00000 0.00278 2.06478 R22 2.06031 -0.00003 -0.00007 0.00000 -0.00111 2.05920 R23 2.05541 -0.00009 -0.00014 0.00000 -0.00071 2.05470 R24 2.63546 0.00068 0.00142 0.00000 0.01311 2.64857 R25 2.64521 -0.00023 -0.00081 0.00000 -0.00420 2.64101 R26 2.05862 -0.00007 -0.00023 0.00000 0.00044 2.05905 R27 2.06278 -0.00009 -0.00028 0.00000 0.00454 2.06732 R28 2.06378 -0.00011 -0.00025 0.00000 0.00216 2.06594 R29 2.61856 -0.00031 -0.00080 0.00000 0.01330 2.63186 R30 2.63175 0.00015 0.00050 0.00000 0.01285 2.64460 R31 2.04319 -0.00000 0.00001 0.00000 -0.00353 2.03967 R32 2.59447 -0.00064 -0.00020 0.00000 0.00384 2.59832 R33 2.78481 -0.00061 0.00039 0.00000 -0.01128 2.77353 R34 2.61517 0.00041 0.00102 0.00000 -0.02000 2.59517 R35 2.04417 0.00001 0.00002 0.00000 -0.00196 2.04222 R36 2.61637 -0.00047 -0.00104 0.00000 -0.01221 2.60417 R37 2.04505 0.00004 0.00008 0.00000 -0.00424 2.04081 R38 2.03890 -0.00003 -0.00005 0.00000 0.00231 2.04121 R39 2.03664 0.00050 0.00058 0.00000 0.00719 2.04383 R40 2.65784 -0.00112 -0.00110 0.00000 -0.01822 2.63962 R41 2.65424 0.00013 0.00020 0.00000 -0.01394 2.64030 R42 2.03959 -0.00003 -0.00001 0.00000 -0.00030 2.03929 R43 2.61882 0.00005 -0.00032 0.00000 0.00234 2.62116 R44 2.04553 0.00033 0.00014 0.00000 0.00159 2.04712 R45 2.62186 -0.00033 -0.00034 0.00000 0.00842 2.63028 R46 2.04357 0.00012 0.00005 0.00000 0.00522 2.04879 R47 2.65369 0.00014 0.00033 0.00000 -0.00795 2.64574 R48 2.04551 0.00020 0.00037 0.00000 0.00135 2.04686 R49 2.65080 0.00031 0.00015 0.00000 -0.00120 2.64960 R50 2.04572 0.00019 0.00042 0.00000 -0.00170 2.04402 R51 2.69796 0.00019 0.00030 0.00000 0.00910 2.70706 A1 1.55862 0.00004 0.00038 0.00000 0.01794 1.57656 A2 1.88857 0.00005 0.00006 0.00000 0.07883 1.96739 A3 2.10769 -0.00012 -0.00143 0.00000 -0.08620 2.02149 A4 1.90615 -0.00009 -0.00028 0.00000 0.01847 1.92462 A5 2.26926 0.00022 0.00177 0.00000 0.06511 2.33437 A6 1.96658 -0.00046 -0.00097 0.00000 -0.00569 1.96089 A7 1.79909 -0.00039 -0.00068 0.00000 -0.03502 1.76407 A8 1.79822 0.00014 0.00037 0.00000 -0.01692 1.78130 A9 1.87260 -0.00011 -0.00101 0.00000 0.00459 1.87719 A10 1.90498 -0.00011 -0.00199 0.00000 0.00457 1.90955 A11 1.92497 0.00005 0.00013 0.00000 -0.01127 1.91370 A12 1.92074 0.00009 0.00091 0.00000 -0.02210 1.89864 A13 1.90919 -0.00003 -0.00050 0.00000 0.02768 1.93687 A14 1.93051 0.00010 0.00235 0.00000 -0.00347 1.92704 A15 1.94986 0.00001 -0.00001 0.00000 0.00125 1.95111 A16 1.98343 0.00000 -0.00055 0.00000 -0.00958 1.97385 A17 1.85350 -0.00001 -0.00019 0.00000 0.02363 1.87713 A18 1.92355 -0.00008 -0.00066 0.00000 0.00982 1.93337 A19 1.88562 0.00006 0.00126 0.00000 -0.00939 1.87623 A20 1.86183 0.00003 0.00031 0.00000 -0.01639 1.84545 A21 1.96090 0.00010 0.00008 0.00000 0.04655 2.00745 A22 1.88570 0.00015 0.00036 0.00000 -0.04166 1.84404 A23 1.87131 -0.00019 0.00032 0.00000 0.01159 1.88290 A24 1.90146 -0.00025 -0.00298 0.00000 0.01292 1.91438 A25 1.94234 0.00013 0.00193 0.00000 -0.02420 1.91814 A26 1.90045 0.00006 0.00032 0.00000 -0.00767 1.89277 A27 2.15255 0.00009 -0.00082 0.00000 -0.00724 2.14531 A28 2.10929 -0.00018 -0.00008 0.00000 0.00785 2.11714 A29 2.02132 0.00009 0.00088 0.00000 -0.00059 2.02073 A30 1.93629 -0.00015 -0.00125 0.00000 -0.00505 1.93124 A31 1.93218 0.00003 0.00030 0.00000 0.00191 1.93409 A32 1.91461 -0.00009 -0.00070 0.00000 0.01625 1.93086 A33 1.89822 0.00007 0.00072 0.00000 -0.00435 1.89386 A34 1.89377 0.00013 0.00088 0.00000 -0.00548 1.88829 A35 1.88768 0.00002 0.00011 0.00000 -0.00367 1.88401 A36 1.97617 0.00010 0.00064 0.00000 -0.00434 1.97183 A37 2.09697 0.00066 0.00277 0.00000 -0.01660 2.08037 A38 2.20944 -0.00076 -0.00346 0.00000 0.01915 2.22859 A39 2.08478 0.00023 0.00023 0.00000 -0.00118 2.08361 A40 2.03151 -0.00000 0.00078 0.00000 0.00088 2.03239 A41 2.16689 -0.00023 -0.00101 0.00000 0.00015 2.16704 A42 2.13628 0.00004 -0.00012 0.00000 -0.00221 2.13407 A43 2.06721 -0.00031 -0.00164 0.00000 -0.01564 2.05157 A44 2.07965 0.00027 0.00176 0.00000 0.01782 2.09747 A45 1.99340 0.00105 0.00220 0.00000 0.01070 2.00410 A46 2.08151 0.00070 0.00112 0.00000 -0.00084 2.08067 A47 2.20818 -0.00175 -0.00324 0.00000 -0.01006 2.19813 A48 2.04295 -0.00003 -0.00007 0.00000 -0.01264 2.03030 A49 2.11128 0.00012 0.00112 0.00000 0.00092 2.11220 A50 2.12896 -0.00009 -0.00105 0.00000 0.01172 2.14068 A51 2.06456 -0.00009 -0.00054 0.00000 -0.00769 2.05688 A52 2.11732 0.00015 0.00088 0.00000 -0.00160 2.11572 A53 2.10130 -0.00006 -0.00034 0.00000 0.00929 2.11059 A54 1.92575 0.00008 0.00007 0.00000 -0.00034 1.92540 A55 2.14566 0.00015 0.00097 0.00000 0.00833 2.15400 A56 2.21178 -0.00023 -0.00105 0.00000 -0.00895 2.20283 A57 1.92986 -0.00072 -0.00216 0.00000 -0.02222 1.90764 A58 2.09574 0.00116 0.00452 0.00000 0.01309 2.10883 A59 2.25736 -0.00044 -0.00219 0.00000 0.00871 2.26607 A60 2.06677 -0.00016 -0.00085 0.00000 -0.01448 2.05229 A61 2.08206 -0.00006 -0.00001 0.00000 -0.00851 2.07356 A62 2.13435 0.00022 0.00086 0.00000 0.02294 2.15730 A63 2.12596 -0.00185 -0.00350 0.00000 -0.01995 2.10601 A64 2.09294 0.00079 0.00107 0.00000 0.01583 2.10877 A65 2.06428 0.00106 0.00244 0.00000 0.00409 2.06837 A66 1.99556 0.00027 0.00052 0.00000 0.03040 2.02596 A67 2.12815 -0.00017 -0.00077 0.00000 -0.01303 2.11511 A68 2.15948 -0.00009 0.00025 0.00000 -0.01793 2.14155 A69 2.11341 -0.00033 -0.00069 0.00000 0.00077 2.11419 A70 2.10681 -0.00086 -0.00402 0.00000 -0.02976 2.07706 A71 2.06290 0.00119 0.00475 0.00000 0.02902 2.09193 A72 2.11474 -0.00065 -0.00191 0.00000 -0.00314 2.11160 A73 2.07854 0.00034 0.00046 0.00000 0.01291 2.09145 A74 2.08990 0.00031 0.00145 0.00000 -0.00976 2.08014 A75 2.09393 -0.00026 -0.00098 0.00000 0.00339 2.09732 A76 2.09471 0.00025 0.00153 0.00000 -0.00055 2.09417 A77 2.09452 0.00002 -0.00053 0.00000 -0.00286 2.09165 A78 2.09274 -0.00010 -0.00002 0.00000 0.00217 2.09490 A79 2.09688 0.00002 0.00034 0.00000 -0.00316 2.09371 A80 2.09357 0.00008 -0.00032 0.00000 0.00099 2.09456 A81 2.08721 0.00029 0.00120 0.00000 -0.00725 2.07996 A82 2.09795 -0.00025 -0.00099 0.00000 0.00310 2.10104 A83 2.09802 -0.00005 -0.00021 0.00000 0.00414 2.10216 A84 3.14167 -0.00001 -0.00032 0.00000 0.04227 3.18394 A85 3.14036 0.00011 0.00085 0.00000 -0.18620 2.95416 D1 0.01343 -0.00010 -0.00351 0.00000 0.05860 0.07203 D2 -3.16334 -0.00010 -0.00509 0.00000 0.02501 -3.13833 D3 -0.00463 0.00006 -0.00053 0.00000 -0.06771 -0.07234 D4 3.15760 0.00004 -0.01812 0.00000 -0.05333 3.10427 D5 -2.77506 -0.00004 -0.00125 0.00000 0.18001 -2.59504 D6 -0.69424 -0.00006 -0.00184 0.00000 0.15877 -0.53547 D7 1.43005 0.00003 -0.00012 0.00000 0.15027 1.58032 D8 3.14913 -0.00000 -0.00497 0.00000 -0.11334 3.03579 D9 -0.00525 0.00004 0.00132 0.00000 -0.03246 -0.03770 D10 -0.99597 0.00004 -0.00702 0.00000 -0.09520 -1.09117 D11 1.10206 -0.00011 -0.01045 0.00000 -0.07924 1.02281 D12 3.14789 -0.00006 -0.00972 0.00000 -0.10342 3.04447 D13 2.16139 -0.00001 -0.01477 0.00000 -0.19944 1.96195 D14 -2.02377 -0.00016 -0.01819 0.00000 -0.18348 -2.20725 D15 0.02207 -0.00011 -0.01746 0.00000 -0.20766 -0.18560 D16 0.00272 -0.00010 -0.00220 0.00000 0.07333 0.07604 D17 -3.13899 0.00005 0.00156 0.00000 0.02905 -3.10994 D18 -3.15322 -0.00006 0.00484 0.00000 0.17257 -2.98066 D19 -0.01175 0.00010 0.00860 0.00000 0.12829 0.11655 D20 -0.01832 0.00012 0.00655 0.00000 -0.03141 -0.04973 D21 -3.12203 0.00009 0.00808 0.00000 0.00657 -3.11546 D22 0.01492 -0.00007 -0.00710 0.00000 -0.02309 -0.00817 D23 -3.14064 -0.00009 0.00458 0.00000 0.01543 -3.12521 D24 0.00623 0.00003 -0.00004 0.00000 -0.01844 -0.01221 D25 -3.13743 -0.00003 -0.00091 0.00000 0.01890 -3.11853 D26 0.00102 0.00011 0.00203 0.00000 -0.07733 -0.07631 D27 3.14273 -0.00005 -0.00190 0.00000 -0.03152 3.11121 D28 -0.00470 -0.00009 -0.00123 0.00000 0.06019 0.05550 D29 -3.14418 -0.00002 -0.00034 0.00000 0.02222 -3.12196 D30 -0.91989 -0.00003 -0.00186 0.00000 0.00170 -0.91820 D31 1.27004 -0.00013 -0.00320 0.00000 0.00832 1.27836 D32 -2.97183 -0.00010 -0.00325 0.00000 -0.00204 -2.97387 D33 -2.99056 0.00011 0.00062 0.00000 0.00575 -2.98481 D34 -0.80063 0.00002 -0.00072 0.00000 0.01237 -0.78826 D35 1.24069 0.00004 -0.00077 0.00000 0.00201 1.24270 D36 1.16830 -0.00005 -0.00256 0.00000 0.00667 1.17497 D37 -2.92495 -0.00015 -0.00391 0.00000 0.01329 -2.91166 D38 -0.88363 -0.00012 -0.00396 0.00000 0.00294 -0.88070 D39 1.13434 0.00017 0.00472 0.00000 -0.00364 1.13070 D40 -0.95453 0.00009 0.00621 0.00000 0.01006 -0.94447 D41 -3.05017 0.00009 0.00654 0.00000 0.02630 -3.02387 D42 -3.09818 0.00003 0.00283 0.00000 -0.00819 -3.10637 D43 1.09614 -0.00006 0.00433 0.00000 0.00551 1.10164 D44 -0.99949 -0.00006 0.00466 0.00000 0.02174 -0.97775 D45 -0.98660 0.00011 0.00435 0.00000 0.00961 -0.97699 D46 -3.07547 0.00003 0.00584 0.00000 0.02331 -3.05216 D47 1.11209 0.00003 0.00618 0.00000 0.03954 1.15163 D48 -3.10732 0.00001 0.00224 0.00000 0.02318 -3.08415 D49 0.04238 -0.00000 0.00368 0.00000 0.00982 0.05221 D50 1.12020 0.00013 0.00370 0.00000 0.00756 1.12776 D51 -2.01328 0.00012 0.00513 0.00000 -0.00580 -2.01907 D52 -0.99822 -0.00002 0.00138 0.00000 0.01929 -0.97893 D53 2.15148 -0.00004 0.00281 0.00000 0.00594 2.15742 D54 1.12256 -0.00000 0.00425 0.00000 -0.00342 1.11914 D55 -0.98665 -0.00001 0.00398 0.00000 0.00415 -0.98250 D56 -3.06857 0.00000 0.00410 0.00000 -0.00295 -3.07152 D57 -1.10006 0.00004 0.00550 0.00000 0.00060 -1.09945 D58 3.07392 0.00004 0.00524 0.00000 0.00818 3.08209 D59 0.99200 0.00005 0.00535 0.00000 0.00108 0.99307 D60 -3.12809 0.00002 0.00477 0.00000 0.02026 -3.10783 D61 1.04588 0.00002 0.00450 0.00000 0.02783 1.07371 D62 -1.03604 0.00003 0.00462 0.00000 0.02073 -1.01530 D63 1.93154 -0.00002 -0.00771 0.00000 0.01921 1.95075 D64 -1.25032 0.00000 -0.00940 0.00000 -0.02055 -1.27087 D65 -2.14778 -0.00006 -0.00870 0.00000 0.02137 -2.12641 D66 0.95355 -0.00004 -0.01038 0.00000 -0.01839 0.93516 D67 -0.10492 -0.00002 -0.00737 0.00000 0.00604 -0.09888 D68 2.99641 0.00000 -0.00905 0.00000 -0.03372 2.96269 D69 0.00379 0.00003 0.00222 0.00000 0.01555 0.01934 D70 3.14484 0.00002 0.00228 0.00000 -0.00295 -3.14129 D71 -3.14554 0.00004 0.00085 0.00000 0.02826 -3.11728 D72 -0.00449 0.00003 0.00091 0.00000 0.00976 0.00528 D73 3.13811 -0.00002 -0.00207 0.00000 -0.00122 3.13689 D74 0.00586 -0.00002 -0.00220 0.00000 0.00254 0.00840 D75 0.00405 -0.00003 -0.00073 0.00000 -0.01364 -0.00959 D76 -3.12820 -0.00003 -0.00086 0.00000 -0.00987 -3.13808 D77 3.14337 -0.00003 -0.00053 0.00000 -0.01775 3.12562 D78 0.00174 -0.00002 -0.00016 0.00000 -0.01479 -0.01305 D79 0.00230 -0.00002 -0.00058 0.00000 0.00025 0.00256 D80 -3.13932 -0.00001 -0.00022 0.00000 0.00321 -3.13612 D81 -0.00155 0.00001 0.00025 0.00000 0.00752 0.00597 D82 -3.14061 0.00001 0.00027 0.00000 0.00309 -3.13752 D83 3.13063 0.00002 0.00037 0.00000 0.00349 3.13412 D84 -0.00842 0.00001 0.00038 0.00000 -0.00095 -0.00937 D85 -0.00438 -0.00001 0.00426 0.00000 0.06581 0.06143 D86 3.11412 0.00003 0.02394 0.00000 0.04974 -3.11933 D87 -3.13082 -0.00002 -0.00841 0.00000 0.02418 -3.10664 D88 -0.01232 0.00002 0.01126 0.00000 0.00811 -0.00421 D89 2.92514 0.00019 0.23035 0.00000 0.43788 -2.92016 D90 -0.21731 0.00016 0.23174 0.00000 0.44724 0.22993 D91 -0.23230 0.00020 0.24361 0.00000 0.48126 0.24896 D92 -3.37475 0.00017 0.24499 0.00000 0.49061 -2.88414 D93 -3.14106 -0.00001 -0.00030 0.00000 0.00322 -3.13785 D94 0.00053 0.00001 0.00004 0.00000 -0.00729 -0.00676 D95 0.00057 -0.00002 -0.00067 0.00000 0.00021 0.00077 D96 3.14216 -0.00001 -0.00033 0.00000 -0.01030 3.13186 D97 3.14072 0.00001 0.00045 0.00000 -0.00703 3.13369 D98 -0.00087 -0.00000 0.00011 0.00000 0.00359 0.00272 D99 -0.00338 0.00001 0.00044 0.00000 -0.00263 -0.00601 D100 -3.14498 0.00000 0.00010 0.00000 0.00800 -3.13698 D101 -3.15405 0.00003 0.01278 0.00000 0.02775 -3.12630 D102 -0.02435 0.00005 0.02618 0.00000 0.04577 0.02142 D103 -0.01161 0.00007 0.01142 0.00000 0.01860 0.00699 D104 3.11809 0.00008 0.02482 0.00000 0.03662 -3.12848 D105 3.15229 -0.00001 -0.01081 0.00000 -0.02480 3.12749 D106 0.00640 0.00002 -0.00666 0.00000 -0.01959 -0.01319 D107 0.00987 -0.00005 -0.00947 0.00000 -0.01565 -0.00579 D108 -3.13602 -0.00001 -0.00532 0.00000 -0.01044 3.13673 D109 0.00594 -0.00004 -0.00597 0.00000 -0.01281 -0.00686 D110 -3.14289 -0.00003 0.00176 0.00000 0.00450 -3.13839 D111 -3.12405 -0.00004 -0.01907 0.00000 -0.03058 3.12855 D112 0.01030 -0.00003 -0.01134 0.00000 -0.01328 -0.00298 D113 -0.00247 0.00001 0.00211 0.00000 0.00694 0.00447 D114 3.13794 0.00001 0.00384 0.00000 0.00408 -3.14116 D115 -3.13974 -0.00003 -0.00207 0.00000 0.00171 -3.13803 D116 0.00067 -0.00003 -0.00034 0.00000 -0.00115 -0.00048 D117 0.00173 -0.00001 -0.00165 0.00000 0.00360 0.00533 D118 -3.14333 0.00002 0.00116 0.00000 0.01406 -3.12927 D119 -3.13263 -0.00002 -0.00938 0.00000 -0.01368 3.13688 D120 0.00549 -0.00000 -0.00657 0.00000 -0.00322 0.00227 D121 -0.00345 0.00003 0.00357 0.00000 -0.00070 -0.00415 D122 3.14161 0.00000 0.00076 0.00000 -0.01117 3.13045 D123 3.13932 0.00003 0.00185 0.00000 0.00216 3.14148 D124 0.00120 0.00000 -0.00097 0.00000 -0.00830 -0.00710 Item Value Threshold Converged? Maximum Force 0.017302 0.000450 NO RMS Force 0.003318 0.000300 NO Maximum Displacement 0.849067 0.001800 NO RMS Displacement 0.130875 0.001200 NO Predicted change in Energy=-8.370838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745905 -1.708780 2.489838 2 9 0 -3.576709 -1.081754 1.781425 3 9 0 -7.164820 -1.130094 -1.253267 4 8 0 -0.961183 0.225418 -1.384387 5 7 0 -2.071549 2.065340 0.722860 6 7 0 1.570562 -1.024826 0.172697 7 7 0 -1.622741 2.782354 -0.357996 8 7 0 -3.434392 3.769550 0.597140 9 7 0 8.702322 1.117431 -1.488711 10 6 0 -1.602709 -0.255658 -0.199632 11 6 0 -0.892023 -1.590426 0.214209 12 6 0 -1.421954 0.786139 0.947209 13 6 0 -3.111850 -0.493660 -0.482631 14 6 0 -0.834092 -2.597336 -0.958108 15 6 0 0.480264 -1.372732 0.800675 16 6 0 -4.017101 -0.901949 0.506410 17 6 0 -3.650353 -0.302925 -1.758098 18 6 0 2.661893 -0.946941 1.017774 19 6 0 -5.373680 -1.123069 0.281743 20 6 0 -5.005015 -0.516578 -2.036897 21 6 0 -3.098738 2.692000 1.299012 22 6 0 2.393675 -1.235274 2.335144 23 6 0 -5.819196 -0.922071 -1.001643 24 6 0 3.963983 -0.546971 0.471244 25 6 0 -2.477796 3.789520 -0.367158 26 6 0 5.131372 -0.708619 1.221045 27 6 0 4.063307 0.012750 -0.805068 28 6 0 6.364693 -0.317425 0.721222 29 6 0 5.294315 0.408611 -1.320102 30 6 0 6.459642 0.243302 -0.558132 31 6 0 7.732939 0.635021 -1.084794 32 1 0 -1.485478 -2.046644 1.010153 33 1 0 -0.363575 1.012097 1.074417 34 1 0 -1.801344 0.378241 1.880968 35 1 0 -0.222872 -2.206108 -1.770873 36 1 0 -1.836781 -2.801728 -1.344927 37 1 0 -0.399740 -3.545545 -0.630341 38 1 0 -0.964450 1.200277 -1.445927 39 1 0 -2.977542 0.008491 -2.542530 40 1 0 -6.027841 -1.432902 1.084227 41 1 0 -5.402461 -0.367516 -3.029926 42 1 0 -3.596479 2.327347 2.185597 43 1 0 3.051918 -1.230638 3.193305 44 1 0 -2.427968 4.558008 -1.123132 45 1 0 5.065261 -1.153071 2.206748 46 1 0 3.171417 0.143838 -1.407379 47 1 0 7.258551 -0.454140 1.317498 48 1 0 5.352015 0.840463 -2.310124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424930 0.000000 3 F 8.770706 4.699599 0.000000 4 O 4.654556 4.309528 6.351355 0.000000 5 N 5.030333 3.645582 6.329083 3.009769 0.000000 6 N 2.552841 5.393111 8.851630 3.224493 4.807991 7 N 5.821592 4.829745 6.842763 2.833560 1.372511 8 N 7.146278 4.995791 6.430133 4.754375 2.185744 9 N 9.333857 12.895922 16.027258 9.705149 11.039288 10 C 3.854971 2.916110 5.728164 1.430606 2.541227 11 C 2.806297 3.149992 6.458589 2.420244 3.874871 12 C 3.647457 2.971180 6.441626 2.441937 1.452122 13 C 5.019399 2.384931 4.174385 2.440411 3.013953 14 C 3.895415 4.162208 6.505231 2.857588 5.108572 15 C 1.742632 4.183966 7.919902 3.066977 4.282306 16 C 5.222183 1.360860 3.613398 3.766259 3.554832 17 C 6.272836 3.624944 3.645620 2.765943 3.775771 18 C 2.533452 6.286612 10.087391 4.502386 5.618388 19 C 6.532080 2.340910 2.358916 4.905562 4.611357 20 C 7.415239 4.115709 2.378073 4.162800 4.784118 21 C 5.963742 3.834370 6.136412 4.225375 1.334081 22 C 1.721419 5.997972 10.210416 5.217624 5.782019 23 C 7.477292 3.577668 1.384663 5.006347 5.093466 24 C 3.972474 7.672327 11.276711 5.319512 6.581422 25 C 6.984696 5.436297 6.852444 4.004709 2.079897 26 C 4.673593 8.734067 12.549749 6.691781 7.734669 27 C 4.982492 8.139885 11.295035 5.062247 6.647116 28 C 6.052656 10.026949 13.696962 7.641775 8.766285 29 C 6.299763 9.515026 12.553968 6.258510 7.821406 30 C 6.763692 10.390266 13.711141 7.466703 8.817141 31 C 8.190851 11.792822 15.002907 8.708920 10.071812 32 H 2.698646 2.428811 6.182076 3.342300 4.163464 33 H 3.261524 3.899782 7.500935 2.649852 2.037176 34 H 3.348860 2.300742 6.392603 3.375169 2.064105 35 H 4.397673 5.013104 7.043888 2.570368 5.280301 36 H 4.750813 3.969853 5.584869 3.151483 5.293317 37 H 3.797595 4.688285 7.210322 3.886382 6.009004 38 H 5.184417 4.737865 6.626638 0.976806 2.584113 39 H 6.491364 4.499357 4.526794 2.335392 3.964117 40 H 6.923547 2.572438 2.616924 5.874956 5.293442 41 H 8.370735 5.195441 2.616095 4.773293 5.576483 42 H 5.936260 3.433033 6.042577 4.909956 2.129239 43 H 2.457881 6.778957 11.142883 6.259420 6.573924 44 H 7.899345 6.446935 7.403324 4.581599 3.122197 45 H 4.364148 8.652724 12.710119 7.149441 7.968322 46 H 4.950111 7.563580 10.415586 4.133469 5.976519 47 H 6.735210 10.863333 14.666267 8.679056 9.682569 48 H 7.124221 10.007887 12.714999 6.410284 8.112251 6 7 8 9 10 6 N 0.000000 7 N 4.997343 0.000000 8 N 6.943756 2.273526 0.000000 9 N 7.629649 10.519383 12.596997 0.000000 10 C 3.286320 3.042203 4.493574 10.475723 0.000000 11 C 2.527044 4.470187 5.944713 10.113550 1.567783 12 C 3.582543 2.393480 3.615686 10.418466 1.559890 13 C 4.757791 3.600729 4.409637 11.965888 1.553783 14 C 3.087697 5.470208 7.051070 10.248133 2.578665 15 C 1.305429 4.798946 6.465989 8.890694 2.566562 16 C 5.598968 4.478197 4.708576 13.032350 2.597206 17 C 5.613115 3.948473 4.709441 12.436984 2.573693 18 C 1.382470 5.844525 7.719256 6.857907 4.488516 19 C 6.945793 5.452627 5.272384 14.362737 3.899275 20 C 6.955490 5.014124 5.270285 13.815267 3.875476 21 C 6.073364 2.220902 1.329060 12.227661 3.629425 22 C 2.323355 6.286966 7.876248 7.743133 4.832786 23 C 7.483191 5.634473 5.500428 14.672126 4.343511 24 C 2.458849 6.556182 8.566455 5.391059 5.614534 25 C 6.313365 1.321206 1.358434 11.549588 4.142138 26 C 3.725371 7.765198 9.685843 4.840344 6.897198 27 C 2.871649 6.340483 8.502660 4.817484 5.704589 28 C 4.876986 8.635534 10.617948 3.522375 8.020678 29 C 4.260226 7.376039 9.547881 3.485021 7.018949 30 C 5.103465 8.474181 10.566975 2.580639 8.085727 31 C 6.504711 9.626423 11.720215 1.155670 9.419721 32 H 3.329388 5.020946 6.147923 10.956595 2.164475 33 H 2.950092 2.602136 4.154666 9.421848 2.183084 34 H 4.031940 3.290079 3.976938 11.055684 2.184074 35 H 2.896429 5.370345 7.185390 9.528097 2.859546 36 H 4.131652 5.674665 7.036027 11.245140 2.801600 37 H 3.298634 6.450753 8.014140 10.262927 3.529306 38 H 3.741299 2.029756 4.108028 9.667222 2.019994 39 H 5.396800 3.781798 4.920549 11.779623 2.729306 40 H 7.663755 6.265245 5.833416 15.169111 4.755627 41 H 7.701422 5.598855 5.843306 14.266231 4.739325 42 H 6.479749 3.251544 2.151608 12.892826 4.041825 43 H 3.370585 7.111137 8.591517 7.704659 5.841931 44 H 6.988236 2.094462 2.143336 11.655667 4.970441 45 H 4.045582 8.172812 9.953247 5.660372 7.145477 46 H 2.534789 5.571976 7.797473 5.616530 4.940701 47 H 5.830049 9.599975 11.519440 3.525495 8.992386 48 H 4.893168 7.498598 9.707352 3.460634 7.350092 11 12 13 14 15 11 C 0.000000 12 C 2.542868 0.000000 13 C 2.572180 2.556966 0.000000 14 C 1.546465 3.927305 3.136832 0.000000 15 C 1.508146 2.881082 3.914451 2.514061 0.000000 16 C 3.213331 3.127097 1.401564 3.892390 4.531503 17 C 3.627125 3.670218 1.397562 3.719628 4.975319 18 C 3.700015 4.436931 5.982707 4.341639 2.233369 19 C 4.506466 4.438926 2.469069 4.931385 5.882201 20 C 4.810128 4.841517 2.449560 4.784343 6.234830 21 C 4.938173 2.562747 3.650048 6.180639 5.438717 22 C 3.926871 4.535583 6.229017 4.808244 2.456549 23 C 5.118791 5.104090 2.789737 5.259246 6.567696 24 C 4.973496 5.568846 7.140037 5.410044 3.595373 25 C 5.638836 3.444221 4.331396 6.621399 6.063233 26 C 6.170299 6.727212 8.420180 6.625913 4.717050 27 C 5.307014 5.810051 7.200229 5.551621 4.163672 28 C 7.384953 7.867706 9.554328 7.735674 5.978837 29 C 6.679898 7.098697 8.495826 6.835505 5.553914 30 C 7.616170 8.042405 9.600118 7.837586 6.341205 31 C 9.001666 9.378910 10.919980 9.157413 7.758051 32 H 1.092635 2.834195 2.699121 2.145138 2.088583 33 H 2.791476 1.089682 3.499245 4.168999 2.544486 34 H 2.735068 1.087302 2.839760 4.224925 3.072243 35 H 2.183433 4.216552 3.596976 1.089604 2.793165 36 H 2.188773 4.277705 2.774263 1.093979 3.466169 37 H 2.185887 4.721978 4.085507 1.093249 2.746512 38 H 3.247972 2.471421 2.899774 3.831035 3.708746 39 H 3.808613 3.899085 2.124471 3.727614 5.004120 40 H 5.211370 5.114402 3.440963 5.701059 6.514557 41 H 5.688935 5.743950 3.428050 5.489493 7.091574 42 H 5.152610 2.938960 3.913104 6.462675 5.677009 43 H 4.955717 5.397024 7.214407 5.848347 3.515434 44 H 6.476947 4.418751 5.137829 7.332573 6.879863 45 H 6.296883 6.887013 8.633234 6.848692 4.800781 46 H 4.706248 5.201509 6.382868 4.874422 3.797077 47 H 8.303027 8.776479 10.525552 8.675399 6.859745 48 H 7.160272 7.516637 8.761086 7.205160 6.189448 16 17 18 19 20 16 C 0.000000 17 C 2.370934 0.000000 18 C 6.698693 6.925653 0.000000 19 C 1.392722 2.793465 8.071134 0.000000 20 C 2.755520 1.399460 8.264243 2.424837 0.000000 21 C 3.793162 4.315064 6.819521 4.556858 5.005712 22 C 6.674836 7.358952 1.374969 8.034977 8.623914 23 C 2.349930 2.378959 8.718230 1.373304 1.378066 24 C 7.989052 7.937734 1.467688 9.357337 9.313143 25 C 5.014226 4.478583 7.125202 5.739403 5.264726 26 C 9.178379 9.282164 2.489265 10.555102 10.648822 27 C 8.237090 7.778718 2.491529 9.567025 9.166900 28 C 10.400455 10.317382 3.767620 11.774193 11.701160 29 C 9.578945 8.983607 3.772642 10.895782 10.365615 30 C 10.592780 10.195600 4.280543 11.941519 11.584581 31 C 11.956490 11.441696 5.713047 13.294427 12.825294 32 H 2.823686 3.923067 4.290698 4.062227 4.900282 33 H 4.163467 4.533799 3.604788 5.503492 5.793107 34 H 2.904802 4.138311 4.735156 4.192020 5.139443 35 H 4.613353 3.920445 4.205226 5.649516 5.078797 36 H 3.433716 3.115087 5.409312 4.239529 3.967171 37 H 4.622349 4.727886 4.340809 5.607172 5.688726 38 H 4.189231 3.093726 4.881674 5.274855 4.429786 39 H 3.347479 1.079345 6.737347 3.872780 2.154532 40 H 2.158439 3.874030 8.703566 1.080696 3.409873 41 H 3.835429 2.166011 9.041760 3.396888 1.079949 42 H 3.664007 4.740671 7.159050 4.323017 5.282171 43 H 7.569576 8.384358 2.228349 8.915126 9.632189 44 H 5.915394 5.052334 7.797091 6.551758 5.764336 45 H 9.243567 9.612735 2.689299 10.614992 10.946420 46 H 7.512061 6.845374 2.707541 8.802095 8.227180 47 H 11.313653 11.335181 4.632705 12.692263 12.714202 48 H 9.937264 9.091463 4.637508 11.207755 10.449129 21 22 23 24 25 21 C 0.000000 22 C 6.831080 0.000000 23 C 5.074979 8.870372 0.000000 24 C 7.813972 2.532538 9.900539 0.000000 25 C 2.089555 7.502148 5.810905 7.810543 0.000000 26 C 8.905336 3.002260 11.175904 1.396828 8.980818 27 C 7.930979 3.769106 9.928565 1.397184 7.565830 28 C 9.947211 4.383625 12.319943 2.424580 9.810259 29 C 9.083884 4.947412 11.197421 2.427311 8.529030 30 C 10.040305 5.204739 12.341987 2.812909 9.617168 31 C 11.280023 6.610727 13.641547 4.245396 10.710975 32 H 5.014060 4.178726 4.908472 5.677681 6.078034 33 H 3.217706 3.773929 6.149376 4.639210 3.776526 34 H 2.715766 4.517510 5.113060 6.006858 4.141073 35 H 6.456490 4.964697 5.793039 5.030863 6.557641 36 H 6.226074 5.821809 4.417078 6.483153 6.694138 37 H 7.064982 4.683441 6.032494 5.408051 7.628287 38 H 3.783532 5.612969 5.316983 5.569369 3.187183 39 H 4.687574 7.361293 3.363818 7.587894 4.390691 40 H 5.063654 8.516208 2.157622 10.049735 6.479431 41 H 5.779921 9.503512 2.143627 10.001034 5.738026 42 H 1.080162 6.971125 5.065341 8.268089 3.147373 43 H 7.536976 1.081547 9.817813 2.951081 8.273851 44 H 3.130287 8.292770 6.445654 8.334259 1.079145 45 H 9.069699 2.675932 11.349825 2.142929 9.378268 46 H 7.289206 4.063657 9.062665 2.152813 6.803430 47 H 10.824601 5.031182 13.290028 3.402785 10.753752 48 H 9.373862 5.885489 11.384841 3.404059 8.589412 26 27 28 29 30 26 C 0.000000 27 C 2.401306 0.000000 28 C 1.387061 2.781178 0.000000 29 C 2.780680 1.391886 2.416577 0.000000 30 C 2.415766 2.420031 1.400063 1.402110 0.000000 31 C 3.726985 3.732515 2.457833 2.460390 1.432516 32 H 6.754072 6.190730 8.043560 7.577859 8.415955 33 H 5.759931 4.912071 6.867457 6.173300 7.057800 34 H 7.048356 6.460844 8.277266 7.784353 8.614599 35 H 6.313634 4.922138 7.292028 6.122034 7.219857 36 H 7.714951 6.559251 8.815039 7.820449 8.872535 37 H 6.486060 5.710585 7.616104 6.966590 7.836561 38 H 6.922115 5.205696 7.792066 6.309889 7.537979 39 H 8.968457 7.252058 9.901296 8.371263 9.646420 40 H 11.183530 10.367768 12.447930 11.720204 12.706071 41 H 11.364363 9.731155 12.350690 10.860335 12.132286 42 H 9.291008 8.542468 10.409811 9.747701 10.629998 43 H 2.913150 4.307657 4.233159 5.299653 5.278102 44 H 9.506637 7.930775 10.221662 8.768690 9.895732 45 H 1.083290 3.381432 2.143272 3.863934 3.396868 46 H 3.387731 1.084173 3.865323 2.141125 3.397578 47 H 2.144518 3.864306 1.083152 3.399926 2.154685 48 H 3.862318 2.147341 3.399306 1.081651 2.157062 31 32 33 34 35 31 C 0.000000 32 H 9.826461 0.000000 33 H 8.387963 3.258634 0.000000 34 H 9.988205 2.595796 1.766205 0.000000 35 H 8.475709 3.058383 4.297944 4.744089 0.000000 36 H 10.171453 2.497992 4.750666 4.529885 1.772257 37 H 9.155552 2.473207 4.866170 4.864902 1.768102 38 H 8.723217 4.104425 2.597807 3.527658 3.501284 39 H 10.827370 4.367080 4.574096 4.592112 3.617749 40 H 14.083325 4.584238 6.169443 4.666724 6.515145 41 H 13.316432 5.872348 6.643745 6.135233 5.638597 42 H 11.912814 4.996979 3.662823 2.667269 6.898340 43 H 6.610202 5.100978 4.602732 5.278719 6.026512 44 H 10.891984 7.004329 4.654505 5.185338 7.143898 45 H 4.598698 6.718816 5.953351 7.042821 6.700352 46 H 4.599218 5.685890 4.405605 5.966283 4.144342 47 H 2.679985 8.893176 7.765678 9.115485 8.281251 48 H 2.685599 8.130863 6.644739 8.303581 6.375873 36 37 38 39 40 36 H 0.000000 37 H 1.768893 0.000000 38 H 4.097220 4.848393 0.000000 39 H 3.260816 4.788810 2.583686 0.000000 40 H 5.033832 6.251283 6.242856 4.953312 0.000000 41 H 4.634511 6.394146 4.966183 2.501833 4.295626 42 H 6.470591 7.255309 4.624482 5.302392 4.611291 43 H 6.852973 5.647389 6.600230 8.413657 9.323687 44 H 7.386773 8.368042 3.677014 4.797378 7.329565 45 H 7.935405 6.606001 7.432207 9.412308 11.153263 46 H 5.810534 5.193120 4.268834 6.254325 9.660257 47 H 9.763439 8.485298 8.831272 10.949495 13.324437 48 H 8.116400 7.425727 6.385455 8.374229 12.090945 41 42 43 44 45 41 H 0.000000 42 H 6.142112 0.000000 43 H 10.533286 7.607622 0.000000 44 H 6.061704 4.157999 9.064723 0.000000 45 H 11.730860 9.334854 2.243404 9.992647 0.000000 46 H 8.741026 7.967534 4.803099 7.135741 4.281417 47 H 13.386891 11.239304 4.670907 11.176178 2.467750 48 H 10.846017 10.124124 6.314083 8.703863 4.945558 46 47 48 46 H 0.000000 47 H 4.948454 0.000000 48 H 2.460740 4.297734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2780015 0.0616811 0.0583716 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1575068133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.08D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.78D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= -0.002263 0.012963 0.002568 Rot= 1.000000 0.000840 -0.000179 -0.000240 Ang= 0.10 deg. B after Tr= -0.000371 0.005631 -0.000383 Rot= 0.999988 0.004902 0.000540 -0.000511 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1661 991. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3170 601. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.81758819 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001245703 0.003301590 0.010684443 2 9 0.000604060 -0.001813032 0.001370132 3 9 0.014430042 0.002075557 0.002012149 4 8 0.001574863 -0.005347633 -0.000601193 5 7 0.018034729 -0.008886270 -0.012924217 6 7 -0.005641033 0.000962436 0.001220008 7 7 -0.014661809 0.003417741 0.009277555 8 7 0.012010075 0.003231795 0.006093673 9 7 0.005592584 -0.004932729 -0.002488387 10 6 -0.002910218 0.015672550 -0.004602499 11 6 -0.000293852 -0.005583146 -0.005626716 12 6 0.001348082 -0.002134624 0.012456238 13 6 0.000455663 -0.002150177 0.005816268 14 6 -0.000504548 0.001479260 -0.000669913 15 6 0.009182777 -0.003846320 -0.004762100 16 6 -0.002229614 0.001122913 -0.003262896 17 6 -0.002721291 -0.001884341 -0.000044665 18 6 -0.003846413 0.002199953 0.000432658 19 6 0.011319243 0.000320514 0.006759605 20 6 0.008340655 0.002054899 -0.000385182 21 6 -0.013580496 -0.004793324 -0.001862464 22 6 -0.000273764 -0.005122323 -0.002804873 23 6 -0.021980170 -0.002000413 -0.007764688 24 6 -0.001376706 0.000519576 0.000747662 25 6 -0.004431121 0.009342447 -0.013580828 26 6 0.004469925 0.000220345 0.003404783 27 6 0.002058121 0.004065154 -0.008317874 28 6 0.001475372 -0.002903452 0.004856296 29 6 -0.002725248 -0.001512196 -0.000412806 30 6 0.001302030 -0.004833341 -0.002271006 31 6 -0.009339663 0.010803687 0.003838605 32 1 -0.002286543 0.002207884 -0.001103484 33 1 0.000973770 -0.003811765 -0.000968011 34 1 0.000134092 0.000328626 0.000829834 35 1 -0.000094904 0.000296704 0.000114691 36 1 0.001027411 0.000701078 0.001012297 37 1 -0.000403167 0.001485682 0.001428238 38 1 -0.005142035 -0.004652493 0.008161169 39 1 -0.000272231 0.000508507 -0.001979642 40 1 -0.000527579 -0.000054192 0.000103884 41 1 -0.000916732 0.000046459 -0.001014780 42 1 0.000277433 -0.000758647 -0.001143910 43 1 -0.001440432 -0.000373137 -0.002229424 44 1 0.000250134 0.001024251 -0.000232696 45 1 0.003127161 0.000277185 -0.000359222 46 1 0.000894590 -0.000273358 0.001661425 47 1 -0.000134975 -0.000220399 -0.000053655 48 1 0.000097433 0.000220520 -0.000814485 ------------------------------------------------------------------- Cartesian Forces: Max 0.021980170 RMS 0.005396214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017295605 RMS 0.003315298 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 19 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99864. Iteration 1 RMS(Cart)= 0.11717383 RMS(Int)= 0.00509138 Iteration 2 RMS(Cart)= 0.00833311 RMS(Int)= 0.00004057 Iteration 3 RMS(Cart)= 0.00006290 RMS(Int)= 0.00000066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29310 0.00660 0.03762 0.00000 0.03762 3.33072 R2 3.25301 0.00018 -0.00026 0.00000 -0.00026 3.25275 R3 2.57165 0.00172 0.00750 0.00000 0.00750 2.57915 R4 2.61663 -0.01470 -0.05222 0.00000 -0.05222 2.56441 R5 2.70345 -0.01122 -0.02188 0.00000 -0.02188 2.68157 R6 1.84589 -0.00514 -0.00418 0.00000 -0.00418 1.84172 R7 2.59367 0.00106 -0.02145 0.00000 -0.02145 2.57222 R8 2.74411 0.00544 0.01490 0.00000 0.01490 2.75902 R9 2.52105 0.00644 0.02090 0.00000 0.02090 2.54195 R10 2.46690 -0.00488 -0.01493 0.00000 -0.01493 2.45197 R11 2.61249 -0.00124 0.00165 0.00000 0.00165 2.61414 R12 2.49672 0.00313 0.00483 0.00000 0.00483 2.50155 R13 2.51156 0.00384 -0.00494 0.00000 -0.00494 2.50662 R14 2.56707 -0.00145 -0.00036 0.00000 -0.00036 2.56671 R15 2.18390 0.00350 0.00270 0.00000 0.00270 2.18660 R16 2.96268 -0.00010 0.00866 0.00000 0.00866 2.97134 R17 2.94776 -0.00351 -0.01142 0.00000 -0.01142 2.93635 R18 2.93622 -0.00634 -0.01895 0.00000 -0.01895 2.91727 R19 2.92239 -0.00401 -0.01394 0.00000 -0.01394 2.90845 R20 2.84998 0.00269 0.00795 0.00000 0.00795 2.85793 R21 2.06478 -0.00048 -0.00279 0.00000 -0.00279 2.06199 R22 2.05920 0.00004 0.00102 0.00000 0.00102 2.06022 R23 2.05470 0.00054 0.00054 0.00000 0.00054 2.05524 R24 2.64857 -0.00409 -0.01133 0.00000 -0.01133 2.63724 R25 2.64101 0.00119 0.00318 0.00000 0.00318 2.64419 R26 2.05905 -0.00003 -0.00072 0.00000 -0.00072 2.05834 R27 2.06732 -0.00143 -0.00489 0.00000 -0.00489 2.06243 R28 2.06594 -0.00102 -0.00246 0.00000 -0.00246 2.06348 R29 2.63186 -0.00558 -0.01427 0.00000 -0.01427 2.61759 R30 2.64460 -0.00511 -0.01221 0.00000 -0.01221 2.63239 R31 2.03967 0.00142 0.00353 0.00000 0.00353 2.04320 R32 2.59832 -0.00029 -0.00409 0.00000 -0.00409 2.59422 R33 2.77353 0.00529 0.01176 0.00000 0.01176 2.78529 R34 2.59517 0.00834 0.02124 0.00000 0.02124 2.61641 R35 2.04222 0.00041 0.00197 0.00000 0.00197 2.04419 R36 2.60417 0.00252 0.01089 0.00000 0.01089 2.61506 R37 2.04081 0.00128 0.00433 0.00000 0.00433 2.04514 R38 2.04121 -0.00081 -0.00237 0.00000 -0.00237 2.03884 R39 2.04383 -0.00265 -0.00646 0.00000 -0.00646 2.03737 R40 2.63962 0.00830 0.01683 0.00000 0.01683 2.65645 R41 2.64030 0.00577 0.01418 0.00000 0.01418 2.65447 R42 2.03929 0.00091 0.00028 0.00000 0.00028 2.03957 R43 2.62116 -0.00160 -0.00273 0.00000 -0.00273 2.61844 R44 2.04712 -0.00063 -0.00142 0.00000 -0.00142 2.04570 R45 2.63028 -0.00363 -0.00882 0.00000 -0.00882 2.62146 R46 2.04879 -0.00169 -0.00515 0.00000 -0.00515 2.04364 R47 2.64574 0.00350 0.00835 0.00000 0.00835 2.65408 R48 2.04686 -0.00043 -0.00088 0.00000 -0.00088 2.04598 R49 2.64960 0.00105 0.00138 0.00000 0.00138 2.65098 R50 2.04402 0.00084 0.00221 0.00000 0.00221 2.04624 R51 2.70706 -0.00195 -0.00871 0.00000 -0.00871 2.69835 A1 1.57656 -0.00467 -0.01745 0.00000 -0.01745 1.55911 A2 1.96739 -0.01730 -0.07865 0.00000 -0.07865 1.88874 A3 2.02149 0.01709 0.08431 0.00000 0.08431 2.10579 A4 1.92462 -0.00972 -0.01879 0.00000 -0.01879 1.90582 A5 2.33437 -0.00741 -0.06281 0.00000 -0.06281 2.27156 A6 1.96089 0.00022 0.00447 0.00000 0.00448 1.96536 A7 1.76407 0.01247 0.03413 0.00000 0.03413 1.79820 A8 1.78130 0.00571 0.01736 0.00000 0.01736 1.79866 A9 1.87719 -0.00020 -0.00585 0.00000 -0.00585 1.87134 A10 1.90955 -0.00204 -0.00703 0.00000 -0.00703 1.90252 A11 1.91370 0.00103 0.01142 0.00000 0.01142 1.92512 A12 1.89864 0.00417 0.02319 0.00000 0.02319 1.92184 A13 1.93687 -0.00377 -0.02826 0.00000 -0.02826 1.90861 A14 1.92704 0.00080 0.00639 0.00000 0.00639 1.93343 A15 1.95111 -0.00088 -0.00127 0.00000 -0.00127 1.94984 A16 1.97385 0.00265 0.00889 0.00000 0.00889 1.98273 A17 1.87713 -0.00195 -0.02384 0.00000 -0.02384 1.85329 A18 1.93337 -0.00192 -0.01063 0.00000 -0.01063 1.92274 A19 1.87623 0.00122 0.01095 0.00000 0.01095 1.88717 A20 1.84545 0.00094 0.01675 0.00000 0.01675 1.86220 A21 2.00745 -0.01018 -0.04639 0.00000 -0.04639 1.96106 A22 1.84404 0.00618 0.04204 0.00000 0.04204 1.88609 A23 1.88290 0.00258 -0.01118 0.00000 -0.01118 1.87173 A24 1.91438 -0.00068 -0.01660 0.00000 -0.01660 1.89778 A25 1.91814 0.00375 0.02657 0.00000 0.02657 1.94471 A26 1.89277 -0.00127 0.00806 0.00000 0.00806 1.90084 A27 2.14531 0.00063 0.00622 0.00000 0.00622 2.15153 A28 2.11714 -0.00334 -0.00794 0.00000 -0.00794 2.10920 A29 2.02073 0.00271 0.00169 0.00000 0.00169 2.02242 A30 1.93124 0.00026 0.00349 0.00000 0.00349 1.93473 A31 1.93409 -0.00060 -0.00154 0.00000 -0.00154 1.93255 A32 1.93086 -0.00248 -0.01709 0.00000 -0.01709 1.91377 A33 1.89386 0.00045 0.00524 0.00000 0.00524 1.89910 A34 1.88829 0.00120 0.00656 0.00000 0.00656 1.89485 A35 1.88401 0.00128 0.00381 0.00000 0.00381 1.88781 A36 1.97183 0.00258 0.00512 0.00000 0.00513 1.97695 A37 2.08037 0.00337 0.02002 0.00000 0.02002 2.10038 A38 2.22859 -0.00588 -0.02342 0.00000 -0.02342 2.20517 A39 2.08361 0.00094 0.00146 0.00000 0.00146 2.08506 A40 2.03239 0.00020 0.00009 0.00000 0.00009 2.03248 A41 2.16704 -0.00113 -0.00140 0.00000 -0.00140 2.16564 A42 2.13407 0.00040 0.00205 0.00000 0.00205 2.13613 A43 2.05157 0.00133 0.01359 0.00000 0.01359 2.06516 A44 2.09747 -0.00172 -0.01560 0.00000 -0.01560 2.08187 A45 2.00410 -0.00140 -0.00795 0.00000 -0.00795 1.99614 A46 2.08067 0.00015 0.00223 0.00000 0.00223 2.08290 A47 2.19813 0.00127 0.00602 0.00000 0.00602 2.20414 A48 2.03030 0.00120 0.01254 0.00000 0.01254 2.04284 A49 2.11220 -0.00025 0.00047 0.00000 0.00047 2.11267 A50 2.14068 -0.00095 -0.01300 0.00000 -0.01300 2.12767 A51 2.05688 -0.00056 0.00701 0.00000 0.00701 2.06388 A52 2.11572 0.00078 0.00270 0.00000 0.00270 2.11842 A53 2.11059 -0.00022 -0.00970 0.00000 -0.00970 2.10088 A54 1.92540 0.00181 0.00043 0.00000 0.00043 1.92584 A55 2.15400 -0.00154 -0.00712 0.00000 -0.00712 2.14687 A56 2.20283 -0.00005 0.00764 0.00000 0.00764 2.21047 A57 1.90764 0.00359 0.01951 0.00000 0.01952 1.92715 A58 2.10883 -0.00167 -0.00746 0.00000 -0.00746 2.10137 A59 2.26607 -0.00184 -0.01141 0.00000 -0.01141 2.25466 A60 2.05229 0.00212 0.01340 0.00000 0.01340 2.06569 A61 2.07356 0.00050 0.00849 0.00000 0.00849 2.08204 A62 2.15730 -0.00262 -0.02184 0.00000 -0.02184 2.13546 A63 2.10601 0.00348 0.01557 0.00000 0.01557 2.12158 A64 2.10877 -0.00289 -0.01448 0.00000 -0.01448 2.09429 A65 2.06837 -0.00059 -0.00106 0.00000 -0.00106 2.06732 A66 2.02596 -0.00976 -0.02971 0.00000 -0.02971 1.99624 A67 2.11511 0.00514 0.01206 0.00000 0.01206 2.12718 A68 2.14155 0.00473 0.01821 0.00000 0.01821 2.15976 A69 2.11419 -0.00080 -0.00164 0.00000 -0.00164 2.11255 A70 2.07706 0.00356 0.02472 0.00000 0.02472 2.10178 A71 2.09193 -0.00275 -0.02308 0.00000 -0.02308 2.06885 A72 2.11160 0.00004 0.00077 0.00000 0.00077 2.11237 A73 2.09145 -0.00087 -0.01232 0.00000 -0.01232 2.07913 A74 2.08014 0.00083 0.01155 0.00000 0.01155 2.09169 A75 2.09732 -0.00133 -0.00460 0.00000 -0.00460 2.09273 A76 2.09417 0.00040 0.00244 0.00000 0.00244 2.09661 A77 2.09165 0.00093 0.00219 0.00000 0.00219 2.09385 A78 2.09490 -0.00016 -0.00219 0.00000 -0.00219 2.09271 A79 2.09371 0.00012 0.00358 0.00000 0.00358 2.09729 A80 2.09456 0.00004 -0.00138 0.00000 -0.00138 2.09318 A81 2.07996 0.00284 0.00873 0.00000 0.00873 2.08869 A82 2.10104 0.00001 -0.00432 0.00000 -0.00432 2.09673 A83 2.10216 -0.00284 -0.00439 0.00000 -0.00439 2.09777 A84 3.18394 -0.00281 -0.04261 0.00000 -0.04261 3.14133 A85 2.95416 0.01172 0.18700 0.00000 0.18700 3.14116 D1 0.07203 -0.00300 -0.06288 0.00000 -0.06288 0.00915 D2 -3.13833 -0.00227 -0.03129 0.00000 -0.03129 3.11356 D3 -0.07234 0.00310 0.06696 0.00000 0.06696 -0.00538 D4 3.10427 0.00101 0.03075 0.00000 0.03075 3.13501 D5 -2.59504 -0.00299 -0.18132 0.00000 -0.18132 -2.77636 D6 -0.53547 0.00075 -0.16084 0.00000 -0.16084 -0.69631 D7 1.58032 0.00109 -0.15021 0.00000 -0.15021 1.43011 D8 3.03579 0.00150 0.10701 0.00000 0.10700 -3.14039 D9 -0.03770 0.00251 0.03405 0.00000 0.03405 -0.00365 D10 -1.09117 0.00119 0.08634 0.00000 0.08634 -1.00483 D11 1.02281 -0.00146 0.06615 0.00000 0.06616 1.08897 D12 3.04447 0.00134 0.09121 0.00000 0.09121 3.13568 D13 1.96195 0.00018 0.18082 0.00000 0.18082 2.14277 D14 -2.20725 -0.00247 0.16064 0.00000 0.16064 -2.04662 D15 -0.18560 0.00033 0.18569 0.00000 0.18569 0.00009 D16 0.07604 -0.00581 -0.07596 0.00000 -0.07596 0.00009 D17 -3.10994 -0.00063 -0.02708 0.00000 -0.02708 -3.13701 D18 -2.98066 -0.00585 -0.16631 0.00000 -0.16632 3.13621 D19 0.11655 -0.00067 -0.11743 0.00000 -0.11744 -0.00089 D20 -0.04973 0.00194 0.03950 0.00000 0.03950 -0.01023 D21 -3.11546 0.00065 0.00347 0.00000 0.00347 -3.11198 D22 -0.00817 0.00050 0.01423 0.00000 0.01423 0.00606 D23 -3.12521 -0.00013 -0.00972 0.00000 -0.00972 -3.13493 D24 -0.01221 0.00158 0.01837 0.00000 0.01837 0.00616 D25 -3.11853 -0.00194 -0.02001 0.00000 -0.02001 -3.13854 D26 -0.07631 0.00549 0.07974 0.00000 0.07974 0.00343 D27 3.11121 0.00018 0.02912 0.00000 0.02912 3.14033 D28 0.05550 -0.00468 -0.06164 0.00000 -0.06164 -0.00615 D29 -3.12196 -0.00110 -0.02261 0.00000 -0.02261 3.13861 D30 -0.91820 0.00040 -0.00400 0.00000 -0.00400 -0.92220 D31 1.27836 -0.00079 -0.01229 0.00000 -0.01229 1.26607 D32 -2.97387 0.00062 -0.00200 0.00000 -0.00200 -2.97587 D33 -2.98481 0.00067 -0.00496 0.00000 -0.00496 -2.98978 D34 -0.78826 -0.00052 -0.01325 0.00000 -0.01325 -0.80151 D35 1.24270 0.00089 -0.00297 0.00000 -0.00296 1.23973 D36 1.17497 -0.00067 -0.00984 0.00000 -0.00984 1.16513 D37 -2.91166 -0.00187 -0.01813 0.00000 -0.01813 -2.92979 D38 -0.88070 -0.00046 -0.00785 0.00000 -0.00785 -0.88854 D39 1.13070 0.00026 0.00949 0.00000 0.00949 1.14019 D40 -0.94447 -0.00042 -0.00234 0.00000 -0.00234 -0.94681 D41 -3.02387 -0.00074 -0.01813 0.00000 -0.01813 -3.04200 D42 -3.10637 0.00125 0.01170 0.00000 0.01170 -3.09467 D43 1.10164 0.00057 -0.00013 0.00000 -0.00012 1.10152 D44 -0.97775 0.00025 -0.01592 0.00000 -0.01592 -0.99367 D45 -0.97699 -0.00021 -0.00418 0.00000 -0.00419 -0.98118 D46 -3.05216 -0.00090 -0.01601 0.00000 -0.01601 -3.06818 D47 1.15163 -0.00121 -0.03181 0.00000 -0.03181 1.11982 D48 -3.08415 -0.00110 -0.02036 0.00000 -0.02036 -3.10451 D49 0.05221 -0.00062 -0.00524 0.00000 -0.00524 0.04696 D50 1.12776 0.00082 -0.00295 0.00000 -0.00295 1.12480 D51 -2.01907 0.00131 0.01216 0.00000 0.01216 -2.00691 D52 -0.97893 -0.00246 -0.01755 0.00000 -0.01755 -0.99649 D53 2.15742 -0.00198 -0.00243 0.00000 -0.00243 2.15498 D54 1.11914 0.00125 0.00869 0.00000 0.00869 1.12783 D55 -0.98250 0.00090 0.00080 0.00000 0.00080 -0.98170 D56 -3.07152 0.00130 0.00803 0.00000 0.00803 -3.06348 D57 -1.09945 -0.00007 0.00623 0.00000 0.00623 -1.09322 D58 3.08209 -0.00041 -0.00166 0.00000 -0.00166 3.08043 D59 0.99307 -0.00001 0.00557 0.00000 0.00557 0.99865 D60 -3.10783 -0.00087 -0.01430 0.00000 -0.01430 -3.12214 D61 1.07371 -0.00121 -0.02220 0.00000 -0.02220 1.05152 D62 -1.01530 -0.00081 -0.01496 0.00000 -0.01496 -1.03027 D63 1.95075 -0.00045 -0.02877 0.00000 -0.02877 1.92198 D64 -1.27087 0.00085 0.00884 0.00000 0.00884 -1.26202 D65 -2.12641 -0.00111 -0.03215 0.00000 -0.03215 -2.15856 D66 0.93516 0.00019 0.00547 0.00000 0.00547 0.94063 D67 -0.09888 -0.00011 -0.01519 0.00000 -0.01519 -0.11407 D68 2.96269 0.00119 0.02243 0.00000 0.02243 2.98512 D69 0.01934 -0.00079 -0.01276 0.00000 -0.01276 0.00658 D70 -3.14129 0.00015 0.00578 0.00000 0.00578 -3.13551 D71 -3.11728 -0.00123 -0.02716 0.00000 -0.02716 3.13874 D72 0.00528 -0.00029 -0.00862 0.00000 -0.00862 -0.00334 D73 3.13689 0.00004 -0.00135 0.00000 -0.00135 3.13554 D74 0.00840 -0.00026 -0.00527 0.00000 -0.00527 0.00313 D75 -0.00959 0.00049 0.01271 0.00000 0.01271 0.00312 D76 -3.13808 0.00019 0.00879 0.00000 0.00879 -3.12928 D77 3.12562 0.00083 0.01707 0.00000 0.01707 -3.14050 D78 -0.01305 0.00072 0.01457 0.00000 0.01457 0.00152 D79 0.00256 -0.00009 -0.00098 0.00000 -0.00098 0.00158 D80 -3.13612 -0.00020 -0.00347 0.00000 -0.00347 -3.13959 D81 0.00597 -0.00034 -0.00719 0.00000 -0.00719 -0.00123 D82 -3.13752 -0.00019 -0.00275 0.00000 -0.00275 -3.14028 D83 3.13412 -0.00001 -0.00302 0.00000 -0.00302 3.13109 D84 -0.00937 0.00014 0.00142 0.00000 0.00142 -0.00795 D85 0.06143 -0.00253 -0.06042 0.00000 -0.06042 0.00101 D86 -3.11933 -0.00017 -0.01993 0.00000 -0.01993 -3.13926 D87 -3.10664 -0.00188 -0.03460 0.00000 -0.03460 -3.14124 D88 -0.00421 0.00049 0.00589 0.00000 0.00589 0.00168 D89 -2.92016 0.00048 -0.15110 0.00000 -0.15110 -3.07126 D90 0.22993 0.00022 -0.15872 0.00000 -0.15872 0.07120 D91 0.24896 -0.00018 -0.17794 0.00000 -0.17794 0.07101 D92 -2.88414 -0.00044 -0.18557 0.00000 -0.18557 -3.06971 D93 -3.13785 -0.00013 -0.00358 0.00000 -0.00358 -3.14142 D94 -0.00676 0.00029 0.00733 0.00000 0.00733 0.00057 D95 0.00077 -0.00002 -0.00104 0.00000 -0.00104 -0.00026 D96 3.13186 0.00041 0.00988 0.00000 0.00988 -3.14145 D97 3.13369 0.00034 0.00759 0.00000 0.00759 3.14127 D98 0.00272 -0.00010 -0.00345 0.00000 -0.00345 -0.00073 D99 -0.00601 0.00019 0.00318 0.00000 0.00318 -0.00284 D100 -3.13698 -0.00025 -0.00786 0.00000 -0.00786 3.13834 D101 -3.12630 -0.00022 -0.01184 0.00000 -0.01184 -3.13814 D102 0.02142 0.00001 -0.01318 0.00000 -0.01318 0.00825 D103 0.00699 0.00003 -0.00439 0.00000 -0.00439 0.00260 D104 -3.12848 0.00026 -0.00573 0.00000 -0.00573 -3.13421 D105 3.12749 0.00027 0.01134 0.00000 0.01134 3.13882 D106 -0.01319 0.00030 0.01129 0.00000 0.01129 -0.00190 D107 -0.00579 -0.00001 0.00386 0.00000 0.00386 -0.00193 D108 3.13673 0.00002 0.00381 0.00000 0.00381 3.14054 D109 -0.00686 0.00020 0.00537 0.00000 0.00537 -0.00150 D110 -3.13839 -0.00004 -0.00231 0.00000 -0.00231 -3.14070 D111 3.12855 -0.00000 0.00684 0.00000 0.00684 3.13539 D112 -0.00298 -0.00025 -0.00083 0.00000 -0.00083 -0.00381 D113 0.00447 -0.00024 -0.00431 0.00000 -0.00431 0.00016 D114 -3.14116 0.00012 0.00069 0.00000 0.00069 -3.14047 D115 -3.13803 -0.00027 -0.00427 0.00000 -0.00427 3.14088 D116 -0.00048 0.00009 0.00072 0.00000 0.00072 0.00024 D117 0.00533 -0.00044 -0.00565 0.00000 -0.00565 -0.00032 D118 -3.12927 -0.00067 -0.01260 0.00000 -0.01260 3.14131 D119 3.13688 -0.00019 0.00201 0.00000 0.00201 3.13889 D120 0.00227 -0.00043 -0.00494 0.00000 -0.00494 -0.00267 D121 -0.00415 0.00046 0.00513 0.00000 0.00513 0.00098 D122 3.13045 0.00070 0.01209 0.00000 0.01209 -3.14065 D123 3.14148 0.00010 0.00014 0.00000 0.00014 -3.14157 D124 -0.00710 0.00034 0.00709 0.00000 0.00709 -0.00001 Item Value Threshold Converged? Maximum Force 0.017296 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.573513 0.001800 NO RMS Displacement 0.115564 0.001200 NO Predicted change in Energy=-7.278621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749795 -1.705735 2.553057 2 9 0 -3.579740 -1.146988 1.749902 3 9 0 -7.062262 -1.199899 -1.394179 4 8 0 -0.921214 0.299443 -1.306779 5 7 0 -2.140449 2.082399 0.707561 6 7 0 1.561404 -1.012253 0.216918 7 7 0 -1.826831 2.807132 -0.401113 8 7 0 -3.448071 3.841660 0.774752 9 7 0 8.716410 0.910119 -1.615232 10 6 0 -1.589392 -0.201601 -0.159552 11 6 0 -0.888879 -1.553192 0.233917 12 6 0 -1.451683 0.827839 0.996188 13 6 0 -3.075548 -0.469874 -0.479788 14 6 0 -0.813735 -2.523816 -0.958154 15 6 0 0.482815 -1.369183 0.843672 16 6 0 -3.992644 -0.926530 0.467847 17 6 0 -3.578304 -0.272616 -1.770606 18 6 0 2.668050 -0.967823 1.045777 19 6 0 -5.327448 -1.179235 0.197415 20 6 0 -4.911383 -0.511295 -2.096769 21 6 0 -3.108179 2.718026 1.392313 22 6 0 2.413260 -1.312784 2.349875 23 6 0 -5.759267 -0.960957 -1.099833 24 6 0 3.973068 -0.570756 0.487496 25 6 0 -2.640337 3.848049 -0.317194 26 6 0 5.143071 -0.589973 1.266479 27 6 0 4.067927 -0.159769 -0.852368 28 6 0 6.363749 -0.210557 0.731763 29 6 0 5.284564 0.221568 -1.398945 30 6 0 6.443735 0.199511 -0.609136 31 6 0 7.699081 0.591857 -1.165093 32 1 0 -1.515368 -2.007863 1.002948 33 1 0 -0.394403 1.048891 1.144096 34 1 0 -1.863957 0.439991 1.924869 35 1 0 -0.180261 -2.120557 -1.747142 36 1 0 -1.808212 -2.711509 -1.366722 37 1 0 -0.395233 -3.477327 -0.629492 38 1 0 -1.097276 1.256022 -1.368401 39 1 0 -2.898988 0.069668 -2.538978 40 1 0 -5.996564 -1.531012 0.971170 41 1 0 -5.282551 -0.354299 -3.101176 42 1 0 -3.522244 2.338859 2.313630 43 1 0 3.090652 -1.357483 3.187436 44 1 0 -2.645480 4.628967 -1.062191 45 1 0 5.107866 -0.907695 2.300745 46 1 0 3.174803 -0.141773 -1.461904 47 1 0 7.255801 -0.231803 1.344950 48 1 0 5.341455 0.536973 -2.433250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438708 0.000000 3 F 8.767255 4.692121 0.000000 4 O 4.659544 4.301538 6.322035 0.000000 5 N 5.109728 3.686052 6.278139 2.953478 0.000000 6 N 2.568496 5.366522 8.774877 3.194620 4.849879 7 N 5.977632 4.830593 6.667250 2.815826 1.361158 8 N 7.180392 5.084768 6.571450 4.823388 2.193031 9 N 9.363988 12.913215 15.920663 9.661877 11.164273 10 C 3.884901 2.915692 5.698526 1.419027 2.504437 11 C 2.843753 3.115115 6.394229 2.409782 3.874053 12 C 3.699911 2.999442 6.426832 2.421623 1.460009 13 C 5.035747 2.384159 4.154869 2.432471 2.966194 14 C 3.929693 4.108528 6.402106 2.846732 5.074642 15 C 1.762539 4.168331 7.871774 3.062688 4.337449 16 C 5.238891 1.364828 3.600615 3.753131 3.541432 17 C 6.283337 3.627466 3.624847 2.757265 3.708751 18 C 2.548746 6.289895 10.034252 4.474741 5.704377 19 C 6.539047 2.337893 2.354395 4.885078 4.588624 20 C 7.422701 4.119983 2.365183 4.147628 4.719066 21 C 5.983389 3.910061 6.224905 4.232902 1.345142 22 C 1.721281 6.025239 10.189023 5.204721 5.912760 23 C 7.501079 3.592484 1.357029 5.003818 5.062069 24 C 3.993019 7.679233 11.212271 5.284948 6.668040 25 C 7.111670 5.486872 6.796698 4.065374 2.101792 26 C 4.711802 8.753936 12.506848 6.647427 7.778408 27 C 4.999692 8.138380 11.191806 5.030795 6.782671 28 C 6.088443 10.039247 13.629240 7.581982 8.807929 29 C 6.316402 9.506002 12.428382 6.206951 7.939199 30 C 6.786043 10.384997 13.600977 7.398592 8.886347 31 C 8.209515 11.778480 14.871453 8.626418 10.126446 32 H 2.761355 2.358110 6.096479 3.318361 4.148280 33 H 3.298837 3.916026 7.480657 2.616485 2.075422 34 H 3.439543 2.343721 6.381825 3.369283 2.062957 35 H 4.419139 4.973290 6.952275 2.568916 5.247165 36 H 4.787447 3.911443 5.467245 3.139457 5.233984 37 H 3.818147 4.607937 7.086657 3.872902 5.978633 38 H 5.249904 4.654127 6.450835 0.974596 2.465913 39 H 6.511105 4.509786 4.500580 2.341516 3.894417 40 H 6.931541 2.568061 2.615382 5.856518 5.291111 41 H 8.377704 5.202008 2.606962 4.761144 5.506068 42 H 5.887816 3.531604 6.229156 4.902238 2.134148 43 H 2.450168 6.826781 11.139913 6.248075 6.734017 44 H 8.045269 6.491715 7.320782 4.666657 3.141987 45 H 4.437714 8.708340 12.722022 7.128900 8.001060 46 H 4.944345 7.546524 10.291828 4.122632 6.156739 47 H 6.779388 10.881659 14.609824 8.612635 9.698005 48 H 7.139771 9.996110 12.567760 6.367604 8.260262 6 7 8 9 10 6 N 0.000000 7 N 5.142937 0.000000 8 N 6.997606 2.254179 0.000000 9 N 7.631932 10.781126 12.738938 0.000000 10 C 3.275119 3.027739 4.547039 10.467305 0.000000 11 C 2.509341 4.505047 5.995531 10.087063 1.572366 12 C 3.615508 2.451691 3.621838 10.498400 1.553849 13 C 4.720265 3.507742 4.505770 11.926604 1.543755 14 C 3.050722 5.454876 7.103659 10.151223 2.575285 15 C 1.297526 4.932095 6.527595 8.890079 2.581424 16 C 5.560375 4.402961 4.808989 13.008941 2.587425 17 C 5.560028 3.798423 4.839739 12.352449 2.560529 18 C 1.383346 6.045472 7.785340 6.869519 4.490627 19 C 6.890904 5.338884 5.392102 14.313666 3.880239 20 C 6.892102 4.837527 5.416191 13.710179 3.858023 21 C 6.091104 2.205940 1.326447 12.334292 3.638574 22 C 2.316352 6.520737 7.962694 7.771298 4.853161 23 C 7.438326 5.490971 5.649852 14.605197 4.341499 24 C 2.466628 6.770420 8.638590 5.395716 5.612122 25 C 6.446894 1.323761 1.358242 11.802205 4.186765 26 C 3.756093 7.930997 9.679302 4.829419 6.892783 27 C 2.855303 6.614703 8.668862 4.830633 5.699737 28 C 4.895947 8.802014 10.615748 3.507038 8.002936 29 C 4.242080 7.632349 9.699945 3.506915 6.997602 30 C 5.097831 8.674400 10.631473 2.585004 8.055690 31 C 6.492626 9.809899 11.772137 1.157097 9.376376 32 H 3.328004 5.025194 6.164766 10.957133 2.149295 33 H 2.988839 2.744254 4.154619 9.520507 2.165924 34 H 4.093801 3.318874 3.924734 11.166803 2.198144 35 H 2.849432 5.367039 7.251658 9.399635 2.861553 36 H 4.092640 5.602513 7.086542 11.133086 2.793704 37 H 3.259053 6.449501 8.053526 10.160876 3.518131 38 H 3.837562 1.968207 4.099374 9.822882 1.956568 39 H 5.353561 3.635065 5.050764 11.682342 2.729523 40 H 7.613206 6.171656 5.949706 15.136717 4.740151 41 H 7.634289 5.406199 5.999517 14.134273 4.723970 42 H 6.439692 3.234738 2.152221 12.932977 4.038128 43 H 3.358833 7.375861 8.695229 7.736717 5.868662 44 H 7.152437 2.103876 2.153686 11.967800 5.026377 45 H 4.114688 8.318052 9.903993 5.626803 7.169720 46 H 2.485807 5.902344 8.045672 5.642640 4.939358 47 H 5.857278 9.735403 11.466957 3.492856 8.972284 48 H 4.869525 7.788936 9.923104 3.492666 7.331565 11 12 13 14 15 11 C 0.000000 12 C 2.562638 0.000000 13 C 2.542533 2.549412 0.000000 14 C 1.539088 3.931924 3.092460 0.000000 15 C 1.512351 2.931289 3.901571 2.502158 0.000000 16 C 3.175025 3.132640 1.395569 3.832788 4.512972 17 C 3.590403 3.659053 1.399245 3.656613 4.952737 18 C 3.695067 4.494337 5.963575 4.308095 2.230961 19 C 4.454444 4.437109 2.456187 4.849417 5.849179 20 C 4.764261 4.830029 2.446759 4.705040 6.203187 21 C 4.950805 2.544346 3.697098 6.185958 5.468229 22 C 3.929274 4.620879 6.232536 4.777359 2.449173 23 C 5.084320 5.113549 2.797851 5.188534 6.550378 24 C 4.966690 5.625190 7.115392 5.368224 3.598084 25 C 5.704799 3.501363 4.342845 6.659427 6.190413 26 C 6.195030 6.750854 8.402950 6.646223 4.743829 27 C 5.262278 5.904119 7.159903 5.424992 4.146355 28 C 7.392641 7.888547 9.520264 7.728083 5.995024 29 C 6.627776 7.175044 8.438863 6.702289 5.533227 30 C 7.586167 8.081429 9.543666 7.759459 6.332773 31 C 8.961670 9.405494 10.848482 9.067430 7.743081 32 H 1.091156 2.836425 2.645389 2.145790 2.103810 33 H 2.800673 1.090221 3.483129 4.166477 2.589759 34 H 2.789780 1.087586 2.842214 4.266021 3.154273 35 H 2.179137 4.223199 3.565617 1.089224 2.777867 36 H 2.179201 4.270532 2.723550 1.091393 3.454922 37 H 2.165978 4.721587 4.031287 1.091946 2.717618 38 H 3.240761 2.429038 2.771625 3.812594 3.779107 39 H 3.789876 3.894472 2.136011 3.684215 4.994918 40 H 5.160667 5.120620 3.429815 5.618689 6.482654 41 H 5.644869 5.732486 3.428687 5.410144 7.059126 42 H 5.138859 2.882023 3.986440 6.456485 5.652509 43 H 4.959661 5.496363 7.228997 5.812958 3.506305 44 H 6.556267 4.484490 5.149983 7.384336 7.028254 45 H 6.375687 6.909532 8.653977 6.949649 4.871049 46 H 4.624006 5.327921 6.335542 4.672936 3.750869 47 H 8.325640 8.778653 10.493956 8.699139 6.886091 48 H 7.092224 7.615273 8.699178 7.030697 6.162631 16 17 18 19 20 16 C 0.000000 17 C 2.368534 0.000000 18 C 6.685847 6.887109 0.000000 19 C 1.385170 2.784703 8.043159 0.000000 20 C 2.755677 1.393000 8.217774 2.425393 0.000000 21 C 3.862603 4.378243 6.860787 4.641291 5.084658 22 C 6.687811 7.345689 1.372803 8.035514 8.606126 23 C 2.362153 2.383349 8.696170 1.384545 1.383830 24 C 7.973677 7.887403 1.473910 9.324913 9.252860 25 C 5.024105 4.469012 7.295841 5.723546 5.227658 26 C 9.176730 9.240508 2.513406 10.541437 10.602342 27 C 8.203883 7.701996 2.493102 9.508650 9.071940 28 C 10.384466 10.252323 3.785531 11.743422 11.628397 29 C 9.532556 8.884412 3.773256 10.822449 10.246041 30 C 10.552055 10.100157 4.284530 11.879066 11.474188 31 C 11.902455 11.326667 5.712427 13.216795 12.692863 32 H 2.755451 3.867737 4.310974 3.983399 4.835378 33 H 4.160161 4.514321 3.668164 5.495060 5.774122 34 H 2.919177 4.135617 4.826368 4.195445 5.134717 35 H 4.567947 3.868091 4.152356 5.582197 5.009538 36 H 3.365047 3.040485 5.375640 4.144806 3.873446 37 H 4.544457 4.658783 4.299748 5.503795 5.598737 38 H 4.064295 2.941769 4.995139 5.126072 4.266302 39 H 3.351044 1.081214 6.702146 3.865880 2.140748 40 H 2.152773 3.866378 8.683219 1.081740 3.410233 41 H 3.837869 2.163688 8.988086 3.400476 1.082242 42 H 3.780338 4.848085 7.131713 4.484877 5.431823 43 H 7.599668 8.380578 2.217460 8.935122 9.626599 44 H 5.917720 5.039596 8.000074 6.520335 5.712001 45 H 9.283272 9.613988 2.744314 10.648639 10.948999 46 H 7.464053 6.761426 2.688424 8.724560 8.119483 47 H 11.303958 11.273251 4.656038 12.670936 12.647683 48 H 9.883502 8.980904 4.638441 11.121658 10.311778 21 22 23 24 25 21 C 0.000000 22 C 6.902944 0.000000 23 C 5.174358 8.877752 0.000000 24 C 7.859952 2.540091 9.868648 0.000000 25 C 2.101962 7.699760 5.785049 7.994404 0.000000 26 C 8.890546 3.024578 11.162349 1.405735 9.098654 27 C 8.050888 3.784406 9.862905 1.404687 7.832613 28 C 9.936314 4.409031 12.283541 2.429972 9.932077 29 C 9.190297 4.965106 11.110987 2.430321 8.782118 30 C 10.079076 5.223745 12.267874 2.810713 9.793744 31 C 11.307422 6.627410 13.547791 4.238620 10.873145 32 H 5.002268 4.210874 4.850607 5.696832 6.107376 33 H 3.195653 3.861915 6.152762 4.704167 3.874903 34 H 2.649745 4.641921 5.126882 6.095778 4.152647 35 H 6.468443 4.915729 5.734892 4.964436 6.612184 36 H 6.227523 5.795718 4.329723 6.437712 6.694905 37 H 7.059049 4.631361 5.943585 5.364500 7.668061 38 H 3.715202 5.722604 5.169264 5.699987 3.194476 39 H 4.744745 7.350649 3.363707 7.536235 4.390830 40 H 5.155042 8.524881 2.161094 10.027442 6.469810 41 H 5.861614 9.479354 2.144916 9.929345 5.691360 42 H 1.078908 6.968932 5.248314 8.245018 3.158584 43 H 7.632676 1.078130 9.841696 2.947417 8.498484 44 H 3.144897 8.516892 6.398776 8.558261 1.079295 45 H 9.026322 2.725327 11.386894 2.165448 9.460727 46 H 7.469998 4.059665 8.978852 2.149748 7.144571 47 H 10.775705 5.062469 13.262754 3.409758 10.832427 48 H 9.528287 5.905439 11.280418 3.410324 8.896624 26 27 28 29 30 26 C 0.000000 27 C 2.414648 0.000000 28 C 1.385616 2.789776 0.000000 29 C 2.789822 1.387217 2.427198 0.000000 30 C 2.415149 2.415100 1.404480 1.402841 0.000000 31 C 3.720545 3.721293 2.454596 2.453915 1.427907 32 H 6.812831 6.166914 8.086058 7.548412 8.415380 33 H 5.776199 5.035784 6.886861 6.277116 7.110232 34 H 7.112857 6.577234 8.339176 7.886495 8.688887 35 H 6.305748 4.763655 7.253767 5.955762 7.110210 36 H 7.730135 6.426892 8.799963 7.675379 8.783086 37 H 6.527199 5.565578 7.629458 6.821581 7.764730 38 H 7.020842 5.380527 7.888500 6.465207 7.652420 39 H 8.921398 7.171833 9.827236 8.263974 9.540839 40 H 11.183212 10.319863 12.432951 11.659881 12.659112 41 H 11.305996 9.619065 12.261663 10.718821 12.000947 42 H 9.206642 8.595195 10.331247 9.789075 10.603777 43 H 2.914030 4.325459 4.249580 5.323677 5.299184 44 H 9.660309 8.248991 10.382941 9.078776 10.121223 45 H 1.082539 3.403379 2.127192 3.872230 3.387899 46 H 3.393971 1.081447 3.871212 2.141744 3.395526 47 H 2.144311 3.872459 1.082685 3.408854 2.159615 48 H 3.872643 2.146279 3.408988 1.082822 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816568 0.000000 33 H 8.428862 3.258870 0.000000 34 H 10.051001 2.638834 1.771992 0.000000 35 H 8.353443 3.059118 4.295406 4.782771 0.000000 36 H 10.066852 2.489219 4.737475 4.557371 1.773180 37 H 9.075409 2.465540 4.861303 4.901764 1.770926 38 H 8.823738 4.055988 2.617168 3.478409 3.519324 39 H 10.699500 4.333103 4.560357 4.597212 3.579883 40 H 14.022871 4.506609 6.170090 4.676840 6.447183 41 H 13.159271 5.811177 6.624595 6.130156 5.566546 42 H 11.877359 4.963813 3.579834 2.550833 6.895296 43 H 6.631897 5.139104 4.702285 5.419698 5.969188 44 H 11.104900 7.041979 4.769904 5.203924 7.218208 45 H 4.579856 6.838265 5.953237 7.110826 6.769099 46 H 4.592973 5.617428 4.576915 6.098999 3.905560 47 H 2.678662 8.955710 7.759262 9.162838 8.271846 48 H 2.677618 8.080821 6.779346 8.421435 6.166243 36 37 38 39 40 36 H 0.000000 37 H 1.768190 0.000000 38 H 4.030724 4.841843 0.000000 39 H 3.209194 4.743006 2.454353 0.000000 40 H 4.939799 6.142083 6.102800 4.947555 0.000000 41 H 4.542665 6.304634 4.807512 2.485395 4.298659 42 H 6.479901 7.229674 4.539863 5.393096 4.785433 43 H 6.824412 5.586955 6.717498 8.408588 9.355182 44 H 7.394346 8.423945 3.723904 4.799205 7.301347 45 H 8.033441 6.743396 7.526492 9.406798 11.201101 46 H 5.607409 4.956207 4.495913 6.172174 9.589777 47 H 9.780513 8.542257 8.907850 10.876374 13.321142 48 H 7.925140 7.230334 6.565683 8.254359 12.017376 41 42 43 44 45 41 H 0.000000 42 H 6.298564 0.000000 43 H 10.519674 7.626065 0.000000 44 H 5.995377 4.172466 9.316658 0.000000 45 H 11.723811 9.220578 2.248929 10.103382 0.000000 46 H 8.617379 8.078282 4.806391 7.536274 4.298941 47 H 13.303883 11.122629 4.691521 11.289676 2.446221 48 H 10.682228 10.214931 6.344067 9.078290 4.955032 46 47 48 46 H 0.000000 47 H 4.953895 0.000000 48 H 2.469532 4.304711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701000 0.0615920 0.0586525 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9230518895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000075 -0.000013 -0.000148 Rot= 1.000000 0.000421 0.000045 0.000209 Ang= 0.05 deg. B after Tr= 0.002328 -0.012976 -0.002726 Rot= 1.000000 -0.000419 0.000224 0.000448 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3565 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 812 236. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -1795.82541704 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072331 0.000000654 -0.000083855 2 9 -0.000018607 0.000004727 -0.000035828 3 9 -0.000030674 -0.000007032 -0.000000597 4 8 0.000074260 0.000022600 -0.000034365 5 7 0.000021940 -0.000066624 0.000065237 6 7 0.000019207 0.000003504 0.000033744 7 7 0.000067465 -0.000015094 -0.000054436 8 7 0.000076942 -0.000057761 -0.000036767 9 7 -0.000081614 -0.000026262 0.000034589 10 6 -0.000020655 0.000024282 0.000089971 11 6 -0.000004938 -0.000025558 -0.000054337 12 6 -0.000001432 0.000053834 -0.000008667 13 6 -0.000049049 0.000004713 -0.000158921 14 6 0.000014285 -0.000044575 -0.000056879 15 6 0.000038248 -0.000016981 0.000129265 16 6 -0.000054610 -0.000037622 0.000120941 17 6 0.000005037 -0.000003284 0.000019658 18 6 -0.000108734 -0.000021712 -0.000041807 19 6 0.000042648 -0.000010637 0.000063046 20 6 -0.000070693 -0.000027814 0.000028848 21 6 -0.000056554 0.000030884 -0.000026258 22 6 0.000066952 0.000008179 0.000050435 23 6 0.000094332 0.000050238 -0.000086599 24 6 0.000077056 0.000009039 0.000006857 25 6 -0.000101418 0.000052220 0.000093723 26 6 0.000040197 0.000015721 -0.000010322 27 6 -0.000005270 0.000034404 -0.000114876 28 6 -0.000066070 -0.000031093 0.000044986 29 6 0.000000397 -0.000021986 0.000066577 30 6 -0.000024232 0.000008803 -0.000045802 31 6 0.000087097 0.000032645 -0.000033733 32 1 0.000012071 0.000003458 0.000010177 33 1 0.000006204 -0.000022514 -0.000030091 34 1 0.000006610 0.000017875 0.000001956 35 1 -0.000004370 0.000012225 0.000017905 36 1 0.000010246 0.000004729 0.000003295 37 1 -0.000015314 0.000012526 0.000004676 38 1 -0.000014644 0.000003751 0.000001653 39 1 0.000025666 0.000009791 0.000027646 40 1 -0.000008459 -0.000000863 -0.000006377 41 1 -0.000013570 -0.000000952 0.000000441 42 1 -0.000008159 0.000022432 0.000009157 43 1 0.000023552 -0.000005120 -0.000019371 44 1 0.000002268 -0.000002573 0.000001948 45 1 -0.000006225 -0.000000518 0.000013588 46 1 0.000010881 -0.000007401 0.000019124 47 1 0.000018102 0.000000878 0.000005331 48 1 -0.000004042 0.000009864 -0.000024885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158921 RMS 0.000044219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092920 RMS 0.000022592 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98721. Iteration 1 RMS(Cart)= 0.00015359 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33072 -0.00007 0.00005 0.00000 0.00005 3.33077 R2 3.25275 0.00007 -0.00000 0.00000 -0.00000 3.25275 R3 2.57915 -0.00004 0.00001 0.00000 0.00001 2.57916 R4 2.56441 0.00003 -0.00007 0.00000 -0.00007 2.56434 R5 2.68157 0.00006 -0.00003 0.00000 -0.00003 2.68154 R6 1.84172 0.00001 -0.00001 0.00000 -0.00001 1.84171 R7 2.57222 0.00005 -0.00003 0.00000 -0.00003 2.57219 R8 2.75902 -0.00004 0.00002 0.00000 0.00002 2.75904 R9 2.54195 0.00004 0.00003 0.00000 0.00003 2.54198 R10 2.45197 -0.00002 -0.00002 0.00000 -0.00002 2.45195 R11 2.61414 -0.00006 0.00000 0.00000 0.00000 2.61415 R12 2.50155 0.00006 0.00001 0.00000 0.00001 2.50155 R13 2.50662 -0.00006 -0.00001 0.00000 -0.00001 2.50661 R14 2.56671 -0.00009 -0.00000 0.00000 -0.00000 2.56671 R15 2.18660 -0.00009 0.00000 0.00000 0.00000 2.18660 R16 2.97134 0.00005 0.00001 0.00000 0.00001 2.97135 R17 2.93635 0.00001 -0.00002 0.00000 -0.00002 2.93633 R18 2.91727 0.00008 -0.00003 0.00000 -0.00003 2.91725 R19 2.90845 0.00003 -0.00002 0.00000 -0.00002 2.90844 R20 2.85793 0.00003 0.00001 0.00000 0.00001 2.85794 R21 2.06199 -0.00000 -0.00000 0.00000 -0.00000 2.06198 R22 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R23 2.05524 -0.00001 0.00000 0.00000 0.00000 2.05524 R24 2.63724 0.00009 -0.00002 0.00000 -0.00002 2.63723 R25 2.64419 -0.00004 0.00000 0.00000 0.00000 2.64419 R26 2.05834 -0.00001 -0.00000 0.00000 -0.00000 2.05833 R27 2.06243 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R28 2.06348 -0.00001 -0.00000 0.00000 -0.00000 2.06348 R29 2.61759 -0.00004 -0.00002 0.00000 -0.00002 2.61757 R30 2.63239 0.00003 -0.00002 0.00000 -0.00002 2.63237 R31 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59422 0.00002 -0.00001 0.00000 -0.00001 2.59422 R33 2.78529 0.00006 0.00002 0.00000 0.00002 2.78530 R34 2.61641 0.00005 0.00003 0.00000 0.00003 2.61644 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61506 -0.00007 0.00001 0.00000 0.00001 2.61507 R37 2.04514 0.00000 0.00001 0.00000 0.00001 2.04515 R38 2.03884 0.00000 -0.00000 0.00000 -0.00000 2.03884 R39 2.03737 0.00000 -0.00001 0.00000 -0.00001 2.03736 R40 2.65645 -0.00000 0.00002 0.00000 0.00002 2.65648 R41 2.65447 0.00006 0.00002 0.00000 0.00002 2.65449 R42 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R43 2.61844 -0.00006 -0.00000 0.00000 -0.00000 2.61843 R44 2.04570 0.00001 -0.00000 0.00000 -0.00000 2.04570 R45 2.62146 -0.00003 -0.00001 0.00000 -0.00001 2.62145 R46 2.04364 -0.00002 -0.00001 0.00000 -0.00001 2.04363 R47 2.65408 0.00004 0.00001 0.00000 0.00001 2.65409 R48 2.04598 0.00002 -0.00000 0.00000 -0.00000 2.04598 R49 2.65098 -0.00001 0.00000 0.00000 0.00000 2.65099 R50 2.04624 0.00003 0.00000 0.00000 0.00000 2.04624 R51 2.69835 0.00001 -0.00001 0.00000 -0.00001 2.69834 A1 1.55911 -0.00000 -0.00002 0.00000 -0.00002 1.55909 A2 1.88874 -0.00001 -0.00011 0.00000 -0.00011 1.88864 A3 2.10579 -0.00001 0.00011 0.00000 0.00011 2.10591 A4 1.90582 -0.00002 -0.00003 0.00000 -0.00003 1.90580 A5 2.27156 0.00003 -0.00009 0.00000 -0.00009 2.27147 A6 1.96536 0.00002 0.00001 0.00000 0.00001 1.96537 A7 1.79820 -0.00003 0.00005 0.00000 0.00005 1.79824 A8 1.79866 0.00004 0.00002 0.00000 0.00002 1.79868 A9 1.87134 -0.00000 -0.00001 0.00000 -0.00001 1.87134 A10 1.90252 -0.00003 -0.00001 0.00000 -0.00001 1.90251 A11 1.92512 0.00002 0.00002 0.00000 0.00002 1.92513 A12 1.92184 0.00002 0.00003 0.00000 0.00003 1.92187 A13 1.90861 -0.00002 -0.00004 0.00000 -0.00004 1.90857 A14 1.93343 0.00002 0.00001 0.00000 0.00001 1.93344 A15 1.94984 0.00001 -0.00000 0.00000 -0.00000 1.94984 A16 1.98273 0.00000 0.00001 0.00000 0.00001 1.98275 A17 1.85329 -0.00000 -0.00003 0.00000 -0.00003 1.85326 A18 1.92274 -0.00001 -0.00001 0.00000 -0.00001 1.92273 A19 1.88717 0.00001 0.00001 0.00000 0.00001 1.88719 A20 1.86220 -0.00000 0.00002 0.00000 0.00002 1.86222 A21 1.96106 0.00001 -0.00006 0.00000 -0.00006 1.96100 A22 1.88609 0.00002 0.00006 0.00000 0.00006 1.88614 A23 1.87173 -0.00002 -0.00001 0.00000 -0.00001 1.87171 A24 1.89778 -0.00003 -0.00002 0.00000 -0.00002 1.89775 A25 1.94471 0.00001 0.00004 0.00000 0.00004 1.94475 A26 1.90084 0.00001 0.00001 0.00000 0.00001 1.90085 A27 2.15153 -0.00003 0.00001 0.00000 0.00001 2.15154 A28 2.10920 0.00001 -0.00001 0.00000 -0.00001 2.10919 A29 2.02242 0.00002 0.00000 0.00000 0.00000 2.02242 A30 1.93473 -0.00002 0.00000 0.00000 0.00000 1.93473 A31 1.93255 0.00000 -0.00000 0.00000 -0.00000 1.93255 A32 1.91377 -0.00001 -0.00002 0.00000 -0.00002 1.91374 A33 1.89910 0.00001 0.00001 0.00000 0.00001 1.89911 A34 1.89485 0.00002 0.00001 0.00000 0.00001 1.89486 A35 1.88781 0.00000 0.00001 0.00000 0.00001 1.88782 A36 1.97695 0.00001 0.00001 0.00000 0.00001 1.97696 A37 2.10038 0.00005 0.00003 0.00000 0.00003 2.10041 A38 2.20517 -0.00006 -0.00003 0.00000 -0.00003 2.20514 A39 2.08506 0.00002 0.00000 0.00000 0.00000 2.08507 A40 2.03248 0.00001 0.00000 0.00000 0.00000 2.03248 A41 2.16564 -0.00003 -0.00000 0.00000 -0.00000 2.16564 A42 2.13613 -0.00000 0.00000 0.00000 0.00000 2.13613 A43 2.06516 -0.00004 0.00002 0.00000 0.00002 2.06518 A44 2.08187 0.00004 -0.00002 0.00000 -0.00002 2.08184 A45 1.99614 0.00001 -0.00001 0.00000 -0.00001 1.99613 A46 2.08290 0.00002 0.00000 0.00000 0.00000 2.08290 A47 2.20414 -0.00002 0.00001 0.00000 0.00001 2.20415 A48 2.04284 -0.00001 0.00002 0.00000 0.00002 2.04286 A49 2.11267 0.00002 0.00000 0.00000 0.00000 2.11267 A50 2.12767 -0.00001 -0.00002 0.00000 -0.00002 2.12766 A51 2.06388 -0.00001 0.00001 0.00000 0.00001 2.06389 A52 2.11842 0.00002 0.00000 0.00000 0.00000 2.11842 A53 2.10088 -0.00001 -0.00001 0.00000 -0.00001 2.10087 A54 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A55 2.14687 0.00003 -0.00001 0.00000 -0.00001 2.14686 A56 2.21047 -0.00003 0.00001 0.00000 0.00001 2.21048 A57 1.92715 -0.00003 0.00003 0.00000 0.00003 1.92718 A58 2.10137 0.00004 -0.00001 0.00000 -0.00001 2.10136 A59 2.25466 -0.00001 -0.00002 0.00000 -0.00002 2.25464 A60 2.06569 -0.00003 0.00002 0.00000 0.00002 2.06571 A61 2.08204 -0.00001 0.00001 0.00000 0.00001 2.08205 A62 2.13546 0.00004 -0.00003 0.00000 -0.00003 2.13543 A63 2.12158 -0.00004 0.00002 0.00000 0.00002 2.12160 A64 2.09429 0.00002 -0.00002 0.00000 -0.00002 2.09427 A65 2.06732 0.00002 -0.00000 0.00000 -0.00000 2.06731 A66 1.99624 0.00001 -0.00004 0.00000 -0.00004 1.99620 A67 2.12718 -0.00001 0.00002 0.00000 0.00002 2.12719 A68 2.15976 -0.00000 0.00002 0.00000 0.00002 2.15978 A69 2.11255 -0.00001 -0.00000 0.00000 -0.00000 2.11255 A70 2.10178 -0.00000 0.00003 0.00000 0.00003 2.10181 A71 2.06885 0.00001 -0.00003 0.00000 -0.00003 2.06881 A72 2.11237 -0.00003 0.00000 0.00000 0.00000 2.11237 A73 2.07913 0.00000 -0.00002 0.00000 -0.00002 2.07911 A74 2.09169 0.00003 0.00002 0.00000 0.00002 2.09171 A75 2.09273 -0.00000 -0.00001 0.00000 -0.00001 2.09272 A76 2.09661 0.00001 0.00000 0.00000 0.00000 2.09661 A77 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A78 2.09271 0.00001 -0.00000 0.00000 -0.00000 2.09271 A79 2.09729 -0.00001 0.00000 0.00000 0.00000 2.09730 A80 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A81 2.08869 0.00001 0.00001 0.00000 0.00001 2.08870 A82 2.09673 -0.00001 -0.00001 0.00000 -0.00001 2.09672 A83 2.09777 0.00000 -0.00001 0.00000 -0.00001 2.09776 A84 3.14133 0.00000 -0.00006 0.00000 -0.00006 3.14127 A85 3.14116 0.00000 0.00025 0.00000 0.00025 3.14141 D1 0.00915 0.00000 -0.00008 0.00000 -0.00008 0.00906 D2 3.11356 -0.00000 -0.00004 0.00000 -0.00004 3.11352 D3 -0.00538 -0.00000 0.00009 0.00000 0.00009 -0.00529 D4 3.13501 0.00001 0.00004 0.00000 0.00004 3.13506 D5 -2.77636 -0.00001 -0.00024 0.00000 -0.00024 -2.77661 D6 -0.69631 -0.00001 -0.00022 0.00000 -0.00022 -0.69652 D7 1.43011 0.00000 -0.00020 0.00000 -0.00020 1.42991 D8 -3.14039 -0.00000 0.00015 0.00000 0.00015 -3.14024 D9 -0.00365 0.00000 0.00005 0.00000 0.00005 -0.00361 D10 -1.00483 0.00000 0.00012 0.00000 0.00012 -1.00471 D11 1.08897 -0.00002 0.00009 0.00000 0.00009 1.08906 D12 3.13568 -0.00001 0.00012 0.00000 0.00012 3.13580 D13 2.14277 0.00000 0.00025 0.00000 0.00025 2.14301 D14 -2.04662 -0.00002 0.00022 0.00000 0.00022 -2.04640 D15 0.00009 -0.00001 0.00025 0.00000 0.00025 0.00034 D16 0.00009 -0.00000 -0.00010 0.00000 -0.00010 -0.00001 D17 -3.13701 0.00000 -0.00004 0.00000 -0.00004 -3.13705 D18 3.13621 -0.00000 -0.00022 0.00000 -0.00022 3.13599 D19 -0.00089 0.00001 -0.00015 0.00000 -0.00015 -0.00104 D20 -0.01023 0.00000 0.00005 0.00000 0.00005 -0.01017 D21 -3.11198 0.00000 0.00001 0.00000 0.00001 -3.11198 D22 0.00606 -0.00000 0.00002 0.00000 0.00002 0.00608 D23 -3.13493 -0.00000 -0.00001 0.00000 -0.00001 -3.13494 D24 0.00616 -0.00000 0.00002 0.00000 0.00002 0.00618 D25 -3.13854 -0.00000 -0.00003 0.00000 -0.00003 -3.13856 D26 0.00343 0.00000 0.00011 0.00000 0.00011 0.00354 D27 3.14033 -0.00000 0.00004 0.00000 0.00004 3.14037 D28 -0.00615 -0.00000 -0.00008 0.00000 -0.00008 -0.00623 D29 3.13861 -0.00000 -0.00003 0.00000 -0.00003 3.13858 D30 -0.92220 -0.00000 -0.00001 0.00000 -0.00001 -0.92220 D31 1.26607 -0.00001 -0.00002 0.00000 -0.00002 1.26605 D32 -2.97587 -0.00001 -0.00000 0.00000 -0.00000 -2.97588 D33 -2.98978 0.00002 -0.00001 0.00000 -0.00001 -2.98978 D34 -0.80151 0.00002 -0.00002 0.00000 -0.00002 -0.80153 D35 1.23973 0.00001 -0.00000 0.00000 -0.00000 1.23973 D36 1.16513 0.00000 -0.00001 0.00000 -0.00001 1.16512 D37 -2.92979 -0.00000 -0.00002 0.00000 -0.00002 -2.92981 D38 -0.88854 -0.00001 -0.00001 0.00000 -0.00001 -0.88855 D39 1.14019 0.00001 0.00001 0.00000 0.00001 1.14020 D40 -0.94681 0.00001 -0.00000 0.00000 -0.00000 -0.94681 D41 -3.04200 0.00001 -0.00002 0.00000 -0.00002 -3.04202 D42 -3.09467 0.00000 0.00002 0.00000 0.00002 -3.09465 D43 1.10152 -0.00000 -0.00000 0.00000 -0.00000 1.10152 D44 -0.99367 -0.00000 -0.00002 0.00000 -0.00002 -0.99369 D45 -0.98118 0.00000 -0.00001 0.00000 -0.00001 -0.98118 D46 -3.06818 -0.00001 -0.00002 0.00000 -0.00002 -3.06820 D47 1.11982 -0.00000 -0.00004 0.00000 -0.00004 1.11978 D48 -3.10451 0.00000 -0.00003 0.00000 -0.00003 -3.10453 D49 0.04696 0.00000 -0.00001 0.00000 -0.00001 0.04696 D50 1.12480 0.00001 -0.00000 0.00000 -0.00000 1.12480 D51 -2.00691 0.00001 0.00002 0.00000 0.00002 -2.00689 D52 -0.99649 -0.00001 -0.00002 0.00000 -0.00002 -0.99651 D53 2.15498 -0.00001 -0.00000 0.00000 -0.00000 2.15498 D54 1.12783 0.00000 0.00001 0.00000 0.00001 1.12784 D55 -0.98170 0.00000 0.00000 0.00000 0.00000 -0.98170 D56 -3.06348 0.00000 0.00001 0.00000 0.00001 -3.06347 D57 -1.09322 -0.00000 0.00001 0.00000 0.00001 -1.09321 D58 3.08043 0.00000 -0.00000 0.00000 -0.00000 3.08043 D59 0.99865 0.00000 0.00001 0.00000 0.00001 0.99865 D60 -3.12214 0.00000 -0.00002 0.00000 -0.00002 -3.12215 D61 1.05152 0.00001 -0.00003 0.00000 -0.00003 1.05149 D62 -1.03027 0.00001 -0.00002 0.00000 -0.00002 -1.03029 D63 1.92198 -0.00000 -0.00004 0.00000 -0.00004 1.92194 D64 -1.26202 -0.00001 0.00001 0.00000 0.00001 -1.26201 D65 -2.15856 -0.00000 -0.00004 0.00000 -0.00004 -2.15860 D66 0.94063 -0.00000 0.00001 0.00000 0.00001 0.94063 D67 -0.11407 0.00000 -0.00002 0.00000 -0.00002 -0.11409 D68 2.98512 -0.00000 0.00003 0.00000 0.00003 2.98515 D69 0.00658 0.00000 -0.00002 0.00000 -0.00002 0.00656 D70 -3.13551 0.00000 0.00001 0.00000 0.00001 -3.13550 D71 3.13874 0.00000 -0.00004 0.00000 -0.00004 3.13871 D72 -0.00334 0.00000 -0.00001 0.00000 -0.00001 -0.00336 D73 3.13554 -0.00000 -0.00000 0.00000 -0.00000 3.13554 D74 0.00313 -0.00000 -0.00001 0.00000 -0.00001 0.00312 D75 0.00312 -0.00000 0.00002 0.00000 0.00002 0.00314 D76 -3.12928 -0.00000 0.00001 0.00000 0.00001 -3.12927 D77 -3.14050 -0.00000 0.00002 0.00000 0.00002 -3.14047 D78 0.00152 -0.00000 0.00002 0.00000 0.00002 0.00154 D79 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D80 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D81 -0.00123 0.00000 -0.00001 0.00000 -0.00001 -0.00124 D82 -3.14028 0.00000 -0.00000 0.00000 -0.00000 -3.14028 D83 3.13109 0.00000 -0.00000 0.00000 -0.00000 3.13109 D84 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D85 0.00101 0.00000 -0.00008 0.00000 -0.00008 0.00093 D86 -3.13926 -0.00001 -0.00003 0.00000 -0.00003 -3.13928 D87 -3.14124 0.00000 -0.00005 0.00000 -0.00005 -3.14128 D88 0.00168 -0.00001 0.00001 0.00000 0.00001 0.00169 D89 -3.07126 -0.00001 -0.00020 0.00000 -0.00020 -3.07146 D90 0.07120 -0.00001 -0.00021 0.00000 -0.00021 0.07099 D91 0.07101 -0.00001 -0.00024 0.00000 -0.00024 0.07077 D92 -3.06971 -0.00001 -0.00025 0.00000 -0.00025 -3.06996 D93 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00057 0.00000 0.00001 0.00000 0.00001 0.00058 D95 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D96 -3.14145 -0.00000 0.00001 0.00000 0.00001 -3.14144 D97 3.14127 -0.00000 0.00001 0.00000 0.00001 3.14128 D98 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00073 D99 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00283 D100 3.13834 0.00000 -0.00001 0.00000 -0.00001 3.13833 D101 -3.13814 -0.00000 -0.00002 0.00000 -0.00002 -3.13815 D102 0.00825 -0.00000 -0.00002 0.00000 -0.00002 0.00823 D103 0.00260 -0.00000 -0.00001 0.00000 -0.00001 0.00259 D104 -3.13421 -0.00000 -0.00001 0.00000 -0.00001 -3.13421 D105 3.13882 0.00000 0.00002 0.00000 0.00002 3.13884 D106 -0.00190 -0.00000 0.00002 0.00000 0.00002 -0.00188 D107 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D108 3.14054 -0.00000 0.00001 0.00000 0.00001 3.14054 D109 -0.00150 0.00000 0.00001 0.00000 0.00001 -0.00149 D110 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D111 3.13539 0.00000 0.00001 0.00000 0.00001 3.13540 D112 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D113 0.00016 -0.00000 -0.00001 0.00000 -0.00001 0.00016 D114 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D115 3.14088 0.00000 -0.00001 0.00000 -0.00001 3.14087 D116 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D117 -0.00032 -0.00000 -0.00001 0.00000 -0.00001 -0.00033 D118 3.14131 -0.00000 -0.00002 0.00000 -0.00002 3.14129 D119 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D120 -0.00267 0.00000 -0.00001 0.00000 -0.00001 -0.00268 D121 0.00098 0.00000 0.00001 0.00000 0.00001 0.00099 D122 -3.14065 0.00000 0.00002 0.00000 0.00002 -3.14063 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.877913D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7625 -DE/DX = -0.0001 ! ! R2 R(1,22) 1.7213 -DE/DX = 0.0001 ! ! R3 R(2,16) 1.3648 -DE/DX = 0.0 ! ! R4 R(3,23) 1.357 -DE/DX = 0.0 ! ! R5 R(4,10) 1.419 -DE/DX = 0.0001 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3612 -DE/DX = 0.0 ! ! R8 R(5,12) 1.46 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = -0.0001 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0001 ! ! R13 R(8,21) 1.3264 -DE/DX = -0.0001 ! ! R14 R(8,25) 1.3582 -DE/DX = -0.0001 ! ! R15 R(9,31) 1.1571 -DE/DX = -0.0001 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0001 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3956 -DE/DX = 0.0001 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3852 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4739 -DE/DX = 0.0001 ! ! R34 R(19,23) 1.3845 -DE/DX = 0.0001 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = -0.0001 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4047 -DE/DX = 0.0001 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = -0.0001 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3304 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.217 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6531 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1956 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1506 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.607 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0291 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0555 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2201 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0062 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3011 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1133 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3552 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7775 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7176 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6023 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1858 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1651 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1271 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.696 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3606 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0648 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.242 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7346 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4237 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9099 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2734 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8483 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8761 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8517 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7271 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6507 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8106 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5669 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1636 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2711 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3432 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3468 -DE/DX = -0.0001 ! ! A39 A(2,16,13) 119.4654 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4525 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0821 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3911 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3248 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.2821 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3707 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3413 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.288 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0461 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0471 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9067 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2518 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3764 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3716 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3423 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0067 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6504 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4178 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3999 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1823 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3552 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2923 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3526 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5576 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.994 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4485 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3763 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8783 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7451 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0403 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.423 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5361 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0298 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1251 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8451 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9045 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1268 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9686 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9037 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.166 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9303 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6732 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1336 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1932 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9851 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9752 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5241 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.394 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3085 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6231 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.0738 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.8954 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.9391 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.931 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.2094 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.5723 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3934 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6614 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.7716 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.2626 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) 0.0053 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) 0.005 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7376 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.6917 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) -0.0509 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.586 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3035 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3474 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.618 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3529 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8249 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.1966 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9275 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3522 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8294 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.838 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5403 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.505 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3015 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.9232 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0315 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7571 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8645 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9098 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3281 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.2481 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2936 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.3113 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1124 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.9331 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.2173 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7935 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.161 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8751 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6909 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4465 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9875 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.0945 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4715 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6201 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2473 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5247 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.637 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.4957 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2183 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8852 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2475 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0299 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1212 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3085 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6763 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.894 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5355 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0348 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3769 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6515 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8368 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1916 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6531 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1793 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.179 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2947 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9372 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0873 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0904 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8851 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0704 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9245 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3984 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4557 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0578 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8662 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9796 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0965 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9703 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.0797 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.0688 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8813 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9904 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0329 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.015 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9918 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9817 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0417 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1626 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8139 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8019 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4724 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1489 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5768 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8413 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1088 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1103 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9396 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0859 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9489 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6449 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2181 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0094 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9359 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9592 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0138 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0182 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9838 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.845 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.153 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0561 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9459 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9984 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749795 -1.705735 2.553057 2 9 0 -3.579740 -1.146988 1.749902 3 9 0 -7.062262 -1.199899 -1.394179 4 8 0 -0.921214 0.299443 -1.306779 5 7 0 -2.140449 2.082399 0.707561 6 7 0 1.561404 -1.012253 0.216918 7 7 0 -1.826831 2.807132 -0.401113 8 7 0 -3.448071 3.841660 0.774752 9 7 0 8.716410 0.910119 -1.615232 10 6 0 -1.589392 -0.201601 -0.159552 11 6 0 -0.888879 -1.553192 0.233917 12 6 0 -1.451683 0.827839 0.996188 13 6 0 -3.075548 -0.469874 -0.479788 14 6 0 -0.813735 -2.523816 -0.958154 15 6 0 0.482815 -1.369183 0.843672 16 6 0 -3.992644 -0.926530 0.467847 17 6 0 -3.578304 -0.272616 -1.770606 18 6 0 2.668050 -0.967823 1.045777 19 6 0 -5.327448 -1.179235 0.197415 20 6 0 -4.911383 -0.511295 -2.096769 21 6 0 -3.108179 2.718026 1.392313 22 6 0 2.413260 -1.312784 2.349875 23 6 0 -5.759267 -0.960957 -1.099833 24 6 0 3.973068 -0.570756 0.487496 25 6 0 -2.640337 3.848049 -0.317194 26 6 0 5.143071 -0.589973 1.266479 27 6 0 4.067927 -0.159769 -0.852368 28 6 0 6.363749 -0.210557 0.731763 29 6 0 5.284564 0.221568 -1.398945 30 6 0 6.443735 0.199511 -0.609136 31 6 0 7.699081 0.591857 -1.165093 32 1 0 -1.515368 -2.007863 1.002948 33 1 0 -0.394403 1.048891 1.144096 34 1 0 -1.863957 0.439991 1.924869 35 1 0 -0.180261 -2.120557 -1.747142 36 1 0 -1.808212 -2.711509 -1.366722 37 1 0 -0.395233 -3.477327 -0.629492 38 1 0 -1.097276 1.256022 -1.368401 39 1 0 -2.898988 0.069668 -2.538978 40 1 0 -5.996564 -1.531012 0.971170 41 1 0 -5.282551 -0.354299 -3.101176 42 1 0 -3.522244 2.338859 2.313630 43 1 0 3.090652 -1.357483 3.187436 44 1 0 -2.645480 4.628967 -1.062191 45 1 0 5.107866 -0.907695 2.300745 46 1 0 3.174803 -0.141773 -1.461904 47 1 0 7.255801 -0.231803 1.344950 48 1 0 5.341455 0.536973 -2.433250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438708 0.000000 3 F 8.767255 4.692121 0.000000 4 O 4.659544 4.301538 6.322035 0.000000 5 N 5.109728 3.686052 6.278139 2.953478 0.000000 6 N 2.568496 5.366522 8.774877 3.194620 4.849879 7 N 5.977632 4.830593 6.667250 2.815826 1.361158 8 N 7.180392 5.084768 6.571450 4.823388 2.193031 9 N 9.363988 12.913215 15.920663 9.661877 11.164273 10 C 3.884901 2.915692 5.698526 1.419027 2.504437 11 C 2.843753 3.115115 6.394229 2.409782 3.874053 12 C 3.699911 2.999442 6.426832 2.421623 1.460009 13 C 5.035747 2.384159 4.154869 2.432471 2.966194 14 C 3.929693 4.108528 6.402106 2.846732 5.074642 15 C 1.762539 4.168331 7.871774 3.062688 4.337449 16 C 5.238891 1.364828 3.600615 3.753131 3.541432 17 C 6.283337 3.627466 3.624847 2.757265 3.708751 18 C 2.548746 6.289895 10.034252 4.474741 5.704377 19 C 6.539047 2.337893 2.354395 4.885078 4.588624 20 C 7.422701 4.119983 2.365183 4.147628 4.719066 21 C 5.983389 3.910061 6.224905 4.232902 1.345142 22 C 1.721281 6.025239 10.189023 5.204721 5.912760 23 C 7.501079 3.592484 1.357029 5.003818 5.062069 24 C 3.993019 7.679233 11.212271 5.284948 6.668040 25 C 7.111670 5.486872 6.796698 4.065374 2.101792 26 C 4.711802 8.753936 12.506848 6.647427 7.778408 27 C 4.999692 8.138380 11.191806 5.030795 6.782671 28 C 6.088443 10.039247 13.629240 7.581982 8.807929 29 C 6.316402 9.506002 12.428382 6.206951 7.939199 30 C 6.786043 10.384997 13.600977 7.398592 8.886347 31 C 8.209515 11.778480 14.871453 8.626418 10.126446 32 H 2.761355 2.358110 6.096479 3.318361 4.148280 33 H 3.298837 3.916026 7.480657 2.616485 2.075422 34 H 3.439543 2.343721 6.381825 3.369283 2.062957 35 H 4.419139 4.973290 6.952275 2.568916 5.247165 36 H 4.787447 3.911443 5.467245 3.139457 5.233984 37 H 3.818147 4.607937 7.086657 3.872902 5.978633 38 H 5.249904 4.654127 6.450835 0.974596 2.465913 39 H 6.511105 4.509786 4.500580 2.341516 3.894417 40 H 6.931541 2.568061 2.615382 5.856518 5.291111 41 H 8.377704 5.202008 2.606962 4.761144 5.506068 42 H 5.887816 3.531604 6.229156 4.902238 2.134148 43 H 2.450168 6.826781 11.139913 6.248075 6.734017 44 H 8.045269 6.491715 7.320782 4.666657 3.141987 45 H 4.437714 8.708340 12.722022 7.128900 8.001060 46 H 4.944345 7.546524 10.291828 4.122632 6.156739 47 H 6.779388 10.881659 14.609824 8.612635 9.698005 48 H 7.139771 9.996110 12.567760 6.367604 8.260262 6 7 8 9 10 6 N 0.000000 7 N 5.142937 0.000000 8 N 6.997606 2.254179 0.000000 9 N 7.631932 10.781126 12.738938 0.000000 10 C 3.275119 3.027739 4.547039 10.467305 0.000000 11 C 2.509341 4.505047 5.995531 10.087063 1.572366 12 C 3.615508 2.451691 3.621838 10.498400 1.553849 13 C 4.720265 3.507742 4.505770 11.926604 1.543755 14 C 3.050722 5.454876 7.103659 10.151223 2.575285 15 C 1.297526 4.932095 6.527595 8.890079 2.581424 16 C 5.560375 4.402961 4.808989 13.008941 2.587425 17 C 5.560028 3.798423 4.839739 12.352449 2.560529 18 C 1.383346 6.045472 7.785340 6.869519 4.490627 19 C 6.890904 5.338884 5.392102 14.313666 3.880239 20 C 6.892102 4.837527 5.416191 13.710179 3.858023 21 C 6.091104 2.205940 1.326447 12.334292 3.638574 22 C 2.316352 6.520737 7.962694 7.771298 4.853161 23 C 7.438326 5.490971 5.649852 14.605197 4.341499 24 C 2.466628 6.770420 8.638590 5.395716 5.612122 25 C 6.446894 1.323761 1.358242 11.802205 4.186765 26 C 3.756093 7.930997 9.679302 4.829419 6.892783 27 C 2.855303 6.614703 8.668862 4.830633 5.699737 28 C 4.895947 8.802014 10.615748 3.507038 8.002936 29 C 4.242080 7.632349 9.699945 3.506915 6.997602 30 C 5.097831 8.674400 10.631473 2.585004 8.055690 31 C 6.492626 9.809899 11.772137 1.157097 9.376376 32 H 3.328004 5.025194 6.164766 10.957133 2.149295 33 H 2.988839 2.744254 4.154619 9.520507 2.165924 34 H 4.093801 3.318874 3.924734 11.166803 2.198144 35 H 2.849432 5.367039 7.251658 9.399635 2.861553 36 H 4.092640 5.602513 7.086542 11.133086 2.793704 37 H 3.259053 6.449501 8.053526 10.160876 3.518131 38 H 3.837562 1.968207 4.099374 9.822882 1.956568 39 H 5.353561 3.635065 5.050764 11.682342 2.729523 40 H 7.613206 6.171656 5.949706 15.136717 4.740151 41 H 7.634289 5.406199 5.999517 14.134273 4.723970 42 H 6.439692 3.234738 2.152221 12.932977 4.038128 43 H 3.358833 7.375861 8.695229 7.736717 5.868662 44 H 7.152437 2.103876 2.153686 11.967800 5.026377 45 H 4.114688 8.318052 9.903993 5.626803 7.169720 46 H 2.485807 5.902344 8.045672 5.642640 4.939358 47 H 5.857278 9.735403 11.466957 3.492856 8.972284 48 H 4.869525 7.788936 9.923104 3.492666 7.331565 11 12 13 14 15 11 C 0.000000 12 C 2.562638 0.000000 13 C 2.542533 2.549412 0.000000 14 C 1.539088 3.931924 3.092460 0.000000 15 C 1.512351 2.931289 3.901571 2.502158 0.000000 16 C 3.175025 3.132640 1.395569 3.832788 4.512972 17 C 3.590403 3.659053 1.399245 3.656613 4.952737 18 C 3.695067 4.494337 5.963575 4.308095 2.230961 19 C 4.454444 4.437109 2.456187 4.849417 5.849179 20 C 4.764261 4.830029 2.446759 4.705040 6.203187 21 C 4.950805 2.544346 3.697098 6.185958 5.468229 22 C 3.929274 4.620879 6.232536 4.777359 2.449173 23 C 5.084320 5.113549 2.797851 5.188534 6.550378 24 C 4.966690 5.625190 7.115392 5.368224 3.598084 25 C 5.704799 3.501363 4.342845 6.659427 6.190413 26 C 6.195030 6.750854 8.402950 6.646223 4.743829 27 C 5.262278 5.904119 7.159903 5.424992 4.146355 28 C 7.392641 7.888547 9.520264 7.728083 5.995024 29 C 6.627776 7.175044 8.438863 6.702289 5.533227 30 C 7.586167 8.081429 9.543666 7.759459 6.332773 31 C 8.961670 9.405494 10.848482 9.067430 7.743081 32 H 1.091156 2.836425 2.645389 2.145790 2.103810 33 H 2.800673 1.090221 3.483129 4.166477 2.589759 34 H 2.789780 1.087586 2.842214 4.266021 3.154273 35 H 2.179137 4.223199 3.565617 1.089224 2.777867 36 H 2.179201 4.270532 2.723550 1.091393 3.454922 37 H 2.165978 4.721587 4.031287 1.091946 2.717618 38 H 3.240761 2.429038 2.771625 3.812594 3.779107 39 H 3.789876 3.894472 2.136011 3.684215 4.994918 40 H 5.160667 5.120620 3.429815 5.618689 6.482654 41 H 5.644869 5.732486 3.428687 5.410144 7.059126 42 H 5.138859 2.882023 3.986440 6.456485 5.652509 43 H 4.959661 5.496363 7.228997 5.812958 3.506305 44 H 6.556267 4.484490 5.149983 7.384336 7.028254 45 H 6.375687 6.909532 8.653977 6.949649 4.871049 46 H 4.624006 5.327921 6.335542 4.672936 3.750869 47 H 8.325640 8.778653 10.493956 8.699139 6.886091 48 H 7.092224 7.615273 8.699178 7.030697 6.162631 16 17 18 19 20 16 C 0.000000 17 C 2.368534 0.000000 18 C 6.685847 6.887109 0.000000 19 C 1.385170 2.784703 8.043159 0.000000 20 C 2.755677 1.393000 8.217774 2.425393 0.000000 21 C 3.862603 4.378243 6.860787 4.641291 5.084658 22 C 6.687811 7.345689 1.372803 8.035514 8.606126 23 C 2.362153 2.383349 8.696170 1.384545 1.383830 24 C 7.973677 7.887403 1.473910 9.324913 9.252860 25 C 5.024105 4.469012 7.295841 5.723546 5.227658 26 C 9.176730 9.240508 2.513406 10.541437 10.602342 27 C 8.203883 7.701996 2.493102 9.508650 9.071940 28 C 10.384466 10.252323 3.785531 11.743422 11.628397 29 C 9.532556 8.884412 3.773256 10.822449 10.246041 30 C 10.552055 10.100157 4.284530 11.879066 11.474188 31 C 11.902455 11.326667 5.712427 13.216795 12.692863 32 H 2.755451 3.867737 4.310974 3.983399 4.835378 33 H 4.160161 4.514321 3.668164 5.495060 5.774122 34 H 2.919177 4.135617 4.826368 4.195445 5.134717 35 H 4.567947 3.868091 4.152356 5.582197 5.009538 36 H 3.365047 3.040485 5.375640 4.144806 3.873446 37 H 4.544457 4.658783 4.299748 5.503795 5.598737 38 H 4.064295 2.941769 4.995139 5.126072 4.266302 39 H 3.351044 1.081214 6.702146 3.865880 2.140748 40 H 2.152773 3.866378 8.683219 1.081740 3.410233 41 H 3.837869 2.163688 8.988086 3.400476 1.082242 42 H 3.780338 4.848085 7.131713 4.484877 5.431823 43 H 7.599668 8.380578 2.217460 8.935122 9.626599 44 H 5.917720 5.039596 8.000074 6.520335 5.712001 45 H 9.283272 9.613988 2.744314 10.648639 10.948999 46 H 7.464053 6.761426 2.688424 8.724560 8.119483 47 H 11.303958 11.273251 4.656038 12.670936 12.647683 48 H 9.883502 8.980904 4.638441 11.121658 10.311778 21 22 23 24 25 21 C 0.000000 22 C 6.902944 0.000000 23 C 5.174358 8.877752 0.000000 24 C 7.859952 2.540091 9.868648 0.000000 25 C 2.101962 7.699760 5.785049 7.994404 0.000000 26 C 8.890546 3.024578 11.162349 1.405735 9.098654 27 C 8.050888 3.784406 9.862905 1.404687 7.832613 28 C 9.936314 4.409031 12.283541 2.429972 9.932077 29 C 9.190297 4.965106 11.110987 2.430321 8.782118 30 C 10.079076 5.223745 12.267874 2.810713 9.793744 31 C 11.307422 6.627410 13.547791 4.238620 10.873145 32 H 5.002268 4.210874 4.850607 5.696832 6.107376 33 H 3.195653 3.861915 6.152762 4.704167 3.874903 34 H 2.649745 4.641921 5.126882 6.095778 4.152647 35 H 6.468443 4.915729 5.734892 4.964436 6.612184 36 H 6.227523 5.795718 4.329723 6.437712 6.694905 37 H 7.059049 4.631361 5.943585 5.364500 7.668061 38 H 3.715202 5.722604 5.169264 5.699987 3.194476 39 H 4.744745 7.350649 3.363707 7.536235 4.390830 40 H 5.155042 8.524881 2.161094 10.027442 6.469810 41 H 5.861614 9.479354 2.144916 9.929345 5.691360 42 H 1.078908 6.968932 5.248314 8.245018 3.158584 43 H 7.632676 1.078130 9.841696 2.947417 8.498484 44 H 3.144897 8.516892 6.398776 8.558261 1.079295 45 H 9.026322 2.725327 11.386894 2.165448 9.460727 46 H 7.469998 4.059665 8.978852 2.149748 7.144571 47 H 10.775705 5.062469 13.262754 3.409758 10.832427 48 H 9.528287 5.905439 11.280418 3.410324 8.896624 26 27 28 29 30 26 C 0.000000 27 C 2.414648 0.000000 28 C 1.385616 2.789776 0.000000 29 C 2.789822 1.387217 2.427198 0.000000 30 C 2.415149 2.415100 1.404480 1.402841 0.000000 31 C 3.720545 3.721293 2.454596 2.453915 1.427907 32 H 6.812831 6.166914 8.086058 7.548412 8.415380 33 H 5.776199 5.035784 6.886861 6.277116 7.110232 34 H 7.112857 6.577234 8.339176 7.886495 8.688887 35 H 6.305748 4.763655 7.253767 5.955762 7.110210 36 H 7.730135 6.426892 8.799963 7.675379 8.783086 37 H 6.527199 5.565578 7.629458 6.821581 7.764730 38 H 7.020842 5.380527 7.888500 6.465207 7.652420 39 H 8.921398 7.171833 9.827236 8.263974 9.540839 40 H 11.183212 10.319863 12.432951 11.659881 12.659112 41 H 11.305996 9.619065 12.261663 10.718821 12.000947 42 H 9.206642 8.595195 10.331247 9.789075 10.603777 43 H 2.914030 4.325459 4.249580 5.323677 5.299184 44 H 9.660309 8.248991 10.382941 9.078776 10.121223 45 H 1.082539 3.403379 2.127192 3.872230 3.387899 46 H 3.393971 1.081447 3.871212 2.141744 3.395526 47 H 2.144311 3.872459 1.082685 3.408854 2.159615 48 H 3.872643 2.146279 3.408988 1.082822 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816568 0.000000 33 H 8.428862 3.258870 0.000000 34 H 10.051001 2.638834 1.771992 0.000000 35 H 8.353443 3.059118 4.295406 4.782771 0.000000 36 H 10.066852 2.489219 4.737475 4.557371 1.773180 37 H 9.075409 2.465540 4.861303 4.901764 1.770926 38 H 8.823738 4.055988 2.617168 3.478409 3.519324 39 H 10.699500 4.333103 4.560357 4.597212 3.579883 40 H 14.022871 4.506609 6.170090 4.676840 6.447183 41 H 13.159271 5.811177 6.624595 6.130156 5.566546 42 H 11.877359 4.963813 3.579834 2.550833 6.895296 43 H 6.631897 5.139104 4.702285 5.419698 5.969188 44 H 11.104900 7.041979 4.769904 5.203924 7.218208 45 H 4.579856 6.838265 5.953237 7.110826 6.769099 46 H 4.592973 5.617428 4.576915 6.098999 3.905560 47 H 2.678662 8.955710 7.759262 9.162838 8.271846 48 H 2.677618 8.080821 6.779346 8.421435 6.166243 36 37 38 39 40 36 H 0.000000 37 H 1.768190 0.000000 38 H 4.030724 4.841843 0.000000 39 H 3.209194 4.743006 2.454353 0.000000 40 H 4.939799 6.142083 6.102800 4.947555 0.000000 41 H 4.542665 6.304634 4.807512 2.485395 4.298659 42 H 6.479901 7.229674 4.539863 5.393096 4.785433 43 H 6.824412 5.586955 6.717498 8.408588 9.355182 44 H 7.394346 8.423945 3.723904 4.799205 7.301347 45 H 8.033441 6.743396 7.526492 9.406798 11.201101 46 H 5.607409 4.956207 4.495913 6.172174 9.589777 47 H 9.780513 8.542257 8.907850 10.876374 13.321142 48 H 7.925140 7.230334 6.565683 8.254359 12.017376 41 42 43 44 45 41 H 0.000000 42 H 6.298564 0.000000 43 H 10.519674 7.626065 0.000000 44 H 5.995377 4.172466 9.316658 0.000000 45 H 11.723811 9.220578 2.248929 10.103382 0.000000 46 H 8.617379 8.078282 4.806391 7.536274 4.298941 47 H 13.303883 11.122629 4.691521 11.289676 2.446221 48 H 10.682228 10.214931 6.344067 9.078290 4.955032 46 47 48 46 H 0.000000 47 H 4.953895 0.000000 48 H 2.469532 4.304711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701000 0.0615920 0.0586525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89706 -24.71184 -24.70689 -19.13433 -14.42245 Alpha occ. eigenvalues -- -14.36177 -14.32872 -14.32861 -14.32618 -10.28504 Alpha occ. eigenvalues -- -10.28109 -10.27326 -10.25731 -10.25503 -10.23961 Alpha occ. eigenvalues -- -10.23832 -10.22986 -10.22977 -10.22841 -10.21770 Alpha occ. eigenvalues -- -10.21569 -10.21142 -10.20853 -10.20630 -10.20567 Alpha occ. eigenvalues -- -10.20253 -10.20100 -10.19840 -10.19585 -10.19466 Alpha occ. eigenvalues -- -10.16884 -7.98331 -5.94588 -5.94224 -5.93972 Alpha occ. eigenvalues -- -1.24929 -1.24480 -1.10486 -1.04835 -0.98534 Alpha occ. eigenvalues -- -0.93077 -0.92742 -0.89320 -0.88988 -0.86716 Alpha occ. eigenvalues -- -0.83536 -0.81651 -0.81031 -0.78478 -0.77836 Alpha occ. eigenvalues -- -0.77591 -0.75765 -0.73940 -0.68485 -0.66948 Alpha occ. eigenvalues -- -0.65269 -0.65094 -0.65023 -0.63855 -0.62037 Alpha occ. eigenvalues -- -0.61405 -0.59974 -0.58220 -0.57230 -0.55922 Alpha occ. eigenvalues -- -0.55401 -0.54758 -0.53568 -0.52762 -0.51286 Alpha occ. eigenvalues -- -0.50945 -0.49893 -0.49136 -0.48808 -0.48371 Alpha occ. eigenvalues -- -0.47757 -0.47001 -0.46458 -0.46049 -0.45323 Alpha occ. eigenvalues -- -0.45183 -0.44759 -0.44568 -0.44162 -0.43804 Alpha occ. eigenvalues -- -0.42601 -0.41572 -0.41408 -0.40773 -0.40177 Alpha occ. eigenvalues -- -0.39304 -0.39013 -0.38409 -0.38211 -0.37896 Alpha occ. eigenvalues -- -0.37629 -0.37453 -0.37137 -0.36606 -0.36051 Alpha occ. eigenvalues -- -0.35202 -0.34089 -0.31800 -0.30870 -0.30703 Alpha occ. eigenvalues -- -0.30464 -0.29583 -0.29036 -0.28632 -0.28244 Alpha occ. eigenvalues -- -0.27859 -0.26649 -0.24039 Alpha virt. eigenvalues -- -0.07958 -0.04764 -0.03736 -0.03190 -0.02590 Alpha virt. eigenvalues -- -0.02411 -0.01063 -0.00933 -0.00028 0.00342 Alpha virt. eigenvalues -- 0.00732 0.00769 0.01162 0.01340 0.01422 Alpha virt. eigenvalues -- 0.01688 0.02237 0.02417 0.02555 0.02677 Alpha virt. eigenvalues -- 0.03219 0.03322 0.03990 0.04397 0.04575 Alpha virt. eigenvalues -- 0.04771 0.05024 0.05132 0.05326 0.05958 Alpha virt. eigenvalues -- 0.06385 0.06754 0.06821 0.07378 0.07523 Alpha virt. eigenvalues -- 0.07644 0.07744 0.08210 0.08522 0.08864 Alpha virt. eigenvalues -- 0.09138 0.09337 0.09566 0.09839 0.10442 Alpha virt. eigenvalues -- 0.10541 0.10589 0.10825 0.11138 0.11304 Alpha virt. eigenvalues -- 0.11507 0.11738 0.11870 0.12016 0.12237 Alpha virt. eigenvalues -- 0.12509 0.12582 0.12625 0.12768 0.12868 Alpha virt. eigenvalues -- 0.12987 0.13179 0.13331 0.13654 0.13828 Alpha virt. eigenvalues -- 0.13876 0.14049 0.14368 0.14511 0.14673 Alpha virt. eigenvalues -- 0.14963 0.15224 0.15418 0.15664 0.15836 Alpha virt. eigenvalues -- 0.16066 0.16315 0.16505 0.16698 0.16829 Alpha virt. eigenvalues -- 0.16863 0.17286 0.17433 0.17609 0.17800 Alpha virt. eigenvalues -- 0.18008 0.18168 0.18402 0.18707 0.19065 Alpha virt. eigenvalues -- 0.19223 0.19341 0.19612 0.19768 0.19822 Alpha virt. eigenvalues -- 0.20431 0.20600 0.20815 0.20979 0.21259 Alpha virt. eigenvalues -- 0.21511 0.21596 0.22242 0.22500 0.22633 Alpha virt. eigenvalues -- 0.22776 0.22940 0.23155 0.23334 0.23695 Alpha virt. eigenvalues -- 0.23955 0.24064 0.24181 0.24510 0.24604 Alpha virt. eigenvalues -- 0.24755 0.25187 0.25623 0.25774 0.25835 Alpha virt. eigenvalues -- 0.26066 0.26301 0.26408 0.26440 0.26893 Alpha virt. eigenvalues -- 0.27083 0.27213 0.27530 0.27752 0.27972 Alpha virt. eigenvalues -- 0.28095 0.28274 0.28471 0.28840 0.29166 Alpha virt. eigenvalues -- 0.29375 0.29658 0.29753 0.30219 0.30454 Alpha virt. eigenvalues -- 0.30717 0.30870 0.31122 0.31383 0.31526 Alpha virt. eigenvalues -- 0.31950 0.32216 0.32591 0.32806 0.33101 Alpha virt. eigenvalues -- 0.33245 0.33592 0.33862 0.34449 0.34521 Alpha virt. eigenvalues -- 0.34908 0.35006 0.35333 0.36005 0.36115 Alpha virt. eigenvalues -- 0.36463 0.36638 0.36790 0.36898 0.37449 Alpha virt. eigenvalues -- 0.38155 0.38241 0.38771 0.39143 0.39499 Alpha virt. eigenvalues -- 0.40107 0.40257 0.40680 0.40924 0.41483 Alpha virt. eigenvalues -- 0.41586 0.41882 0.42167 0.42966 0.43251 Alpha virt. eigenvalues -- 0.43679 0.43858 0.44402 0.44414 0.44944 Alpha virt. eigenvalues -- 0.45119 0.45763 0.46709 0.46938 0.47377 Alpha virt. eigenvalues -- 0.47726 0.48027 0.48399 0.49967 0.50020 Alpha virt. eigenvalues -- 0.50596 0.51063 0.51759 0.52765 0.53775 Alpha virt. eigenvalues -- 0.54121 0.54591 0.55350 0.55715 0.56117 Alpha virt. eigenvalues -- 0.56722 0.57085 0.57522 0.58030 0.58392 Alpha virt. eigenvalues -- 0.58682 0.59198 0.59726 0.59927 0.60225 Alpha virt. eigenvalues -- 0.60652 0.61128 0.61749 0.62056 0.62578 Alpha virt. eigenvalues -- 0.63190 0.63275 0.63697 0.63862 0.64156 Alpha virt. eigenvalues -- 0.64536 0.64652 0.65584 0.65707 0.66097 Alpha virt. eigenvalues -- 0.66486 0.67331 0.67982 0.68242 0.68887 Alpha virt. eigenvalues -- 0.69097 0.69358 0.69874 0.70423 0.70444 Alpha virt. eigenvalues -- 0.70947 0.71366 0.71951 0.72373 0.72701 Alpha virt. eigenvalues -- 0.72975 0.73263 0.74133 0.74319 0.75201 Alpha virt. eigenvalues -- 0.75535 0.75917 0.76445 0.76630 0.77311 Alpha virt. eigenvalues -- 0.77525 0.77691 0.78367 0.78697 0.78934 Alpha virt. eigenvalues -- 0.79468 0.80193 0.80585 0.80829 0.81673 Alpha virt. eigenvalues -- 0.82482 0.82616 0.83089 0.83710 0.84639 Alpha virt. eigenvalues -- 0.84714 0.86524 0.86613 0.87379 0.87608 Alpha virt. eigenvalues -- 0.88012 0.88293 0.88605 0.89417 0.89489 Alpha virt. eigenvalues -- 0.89793 0.90187 0.90236 0.90989 0.91492 Alpha virt. eigenvalues -- 0.91910 0.91999 0.92783 0.93351 0.93754 Alpha virt. eigenvalues -- 0.94354 0.94631 0.95221 0.95701 0.95911 Alpha virt. eigenvalues -- 0.96606 0.97121 0.97681 0.97884 0.98127 Alpha virt. eigenvalues -- 0.98667 0.99348 0.99777 1.00751 1.01147 Alpha virt. eigenvalues -- 1.01525 1.01773 1.02629 1.03397 1.03514 Alpha virt. eigenvalues -- 1.04079 1.04925 1.05533 1.05828 1.06022 Alpha virt. eigenvalues -- 1.06414 1.06731 1.07060 1.08054 1.08748 Alpha virt. eigenvalues -- 1.09457 1.10411 1.10562 1.11666 1.12536 Alpha virt. eigenvalues -- 1.13206 1.14009 1.14631 1.15803 1.16613 Alpha virt. eigenvalues -- 1.17666 1.17907 1.18209 1.19167 1.21178 Alpha virt. eigenvalues -- 1.21584 1.23656 1.23859 1.25344 1.27290 Alpha virt. eigenvalues -- 1.27449 1.28076 1.29491 1.29794 1.30325 Alpha virt. eigenvalues -- 1.30669 1.31785 1.32388 1.33804 1.34540 Alpha virt. eigenvalues -- 1.35425 1.36871 1.37598 1.37797 1.39283 Alpha virt. eigenvalues -- 1.39867 1.41435 1.43465 1.44141 1.44338 Alpha virt. eigenvalues -- 1.45135 1.45883 1.46766 1.47572 1.48489 Alpha virt. eigenvalues -- 1.49352 1.49729 1.50147 1.50615 1.51027 Alpha virt. eigenvalues -- 1.51853 1.51921 1.51996 1.52521 1.53111 Alpha virt. eigenvalues -- 1.54188 1.54933 1.55139 1.55565 1.56051 Alpha virt. eigenvalues -- 1.56724 1.57428 1.58276 1.58933 1.59690 Alpha virt. eigenvalues -- 1.60133 1.60659 1.61248 1.61760 1.62249 Alpha virt. eigenvalues -- 1.63060 1.63576 1.65117 1.65562 1.66883 Alpha virt. eigenvalues -- 1.67283 1.67990 1.68341 1.68412 1.68744 Alpha virt. eigenvalues -- 1.69746 1.69938 1.70926 1.71760 1.72463 Alpha virt. eigenvalues -- 1.73227 1.73978 1.74152 1.74699 1.75391 Alpha virt. eigenvalues -- 1.75679 1.76060 1.76278 1.77687 1.78365 Alpha virt. eigenvalues -- 1.78936 1.79448 1.80597 1.81356 1.81947 Alpha virt. eigenvalues -- 1.82974 1.83610 1.84546 1.85927 1.87819 Alpha virt. eigenvalues -- 1.88265 1.89210 1.89371 1.89986 1.90888 Alpha virt. eigenvalues -- 1.91285 1.92213 1.93127 1.93595 1.94398 Alpha virt. eigenvalues -- 1.95035 1.95592 1.95832 1.96107 1.96850 Alpha virt. eigenvalues -- 1.97459 1.98369 1.98807 1.99356 1.99518 Alpha virt. eigenvalues -- 2.00072 2.01315 2.01776 2.03517 2.04782 Alpha virt. eigenvalues -- 2.05088 2.06325 2.07222 2.08046 2.08184 Alpha virt. eigenvalues -- 2.09066 2.09185 2.09748 2.10393 2.11690 Alpha virt. eigenvalues -- 2.12110 2.12572 2.13848 2.14475 2.15235 Alpha virt. eigenvalues -- 2.16546 2.17458 2.19748 2.21202 2.21356 Alpha virt. eigenvalues -- 2.22688 2.23748 2.24886 2.27161 2.28438 Alpha virt. eigenvalues -- 2.29122 2.31372 2.31767 2.32393 2.33455 Alpha virt. eigenvalues -- 2.34309 2.35259 2.35475 2.36241 2.38244 Alpha virt. eigenvalues -- 2.39783 2.41107 2.43458 2.43664 2.44589 Alpha virt. eigenvalues -- 2.45058 2.45720 2.46274 2.46893 2.47570 Alpha virt. eigenvalues -- 2.49557 2.51788 2.52881 2.55120 2.55800 Alpha virt. eigenvalues -- 2.58366 2.59363 2.60028 2.60239 2.60979 Alpha virt. eigenvalues -- 2.62151 2.62308 2.63133 2.63636 2.64307 Alpha virt. eigenvalues -- 2.65643 2.66492 2.67475 2.68598 2.69221 Alpha virt. eigenvalues -- 2.70108 2.71224 2.71328 2.71621 2.72490 Alpha virt. eigenvalues -- 2.72791 2.73678 2.74376 2.75020 2.75881 Alpha virt. eigenvalues -- 2.76482 2.76845 2.77952 2.78981 2.79485 Alpha virt. eigenvalues -- 2.79931 2.80493 2.81224 2.81760 2.82396 Alpha virt. eigenvalues -- 2.82646 2.84099 2.84590 2.85068 2.86142 Alpha virt. eigenvalues -- 2.86463 2.87267 2.88756 2.89835 2.90472 Alpha virt. eigenvalues -- 2.91204 2.91573 2.92609 2.93267 2.95326 Alpha virt. eigenvalues -- 2.95452 2.96096 2.97535 2.97871 2.98232 Alpha virt. eigenvalues -- 2.98943 3.01375 3.02729 3.03912 3.05497 Alpha virt. eigenvalues -- 3.06169 3.07657 3.08373 3.09085 3.10161 Alpha virt. eigenvalues -- 3.11789 3.13065 3.13944 3.14571 3.15532 Alpha virt. eigenvalues -- 3.17248 3.18876 3.19646 3.20316 3.20660 Alpha virt. eigenvalues -- 3.22880 3.25759 3.26303 3.27416 3.29958 Alpha virt. eigenvalues -- 3.33592 3.35460 3.37045 3.39543 3.42967 Alpha virt. eigenvalues -- 3.43437 3.47463 3.50260 3.51960 3.53780 Alpha virt. eigenvalues -- 3.54615 3.55939 3.57247 3.58096 3.61429 Alpha virt. eigenvalues -- 3.63714 3.67474 3.68794 3.71330 3.74333 Alpha virt. eigenvalues -- 3.77303 3.78166 3.78923 3.81430 3.82143 Alpha virt. eigenvalues -- 3.82849 3.84489 3.84670 3.89111 3.90998 Alpha virt. eigenvalues -- 3.91894 3.92592 3.93861 3.95394 3.96642 Alpha virt. eigenvalues -- 3.97203 3.99246 4.00345 4.01657 4.03221 Alpha virt. eigenvalues -- 4.04973 4.06160 4.07926 4.10239 4.11142 Alpha virt. eigenvalues -- 4.12473 4.15686 4.16652 4.19491 4.20622 Alpha virt. eigenvalues -- 4.23840 4.27986 4.33617 4.47090 4.47868 Alpha virt. eigenvalues -- 4.58876 4.60812 4.66242 4.80348 4.81431 Alpha virt. eigenvalues -- 4.82551 4.85720 4.87816 5.07448 5.09554 Alpha virt. eigenvalues -- 5.23636 5.42920 5.49870 5.71447 6.32243 Alpha virt. eigenvalues -- 6.39097 6.43140 6.51967 6.70644 6.80216 Alpha virt. eigenvalues -- 8.06963 17.31449 17.52208 17.54778 23.55673 Alpha virt. eigenvalues -- 23.58839 23.75844 23.77321 23.86077 23.86581 Alpha virt. eigenvalues -- 23.89018 23.90032 23.92466 23.93072 23.93920 Alpha virt. eigenvalues -- 23.94161 23.97478 24.00772 24.01072 24.05999 Alpha virt. eigenvalues -- 24.08510 24.08595 24.09658 24.16209 24.16988 Alpha virt. eigenvalues -- 24.45139 35.48010 35.52672 35.66070 35.67697 Alpha virt. eigenvalues -- 35.88090 50.00680 66.78773 66.82813 189.25903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.803586 -0.005761 0.000016 0.000702 -0.056836 0.505685 2 F -0.005761 8.991804 -0.000829 -0.000187 0.013630 -0.000635 3 F 0.000016 -0.000829 9.166991 -0.000002 -0.000021 0.000000 4 O 0.000702 -0.000187 -0.000002 7.863551 0.033853 0.006949 5 N -0.056836 0.013630 -0.000021 0.033853 7.852501 -0.020071 6 N 0.505685 -0.000635 0.000000 0.006949 -0.020071 7.109420 7 N -0.013758 -0.003423 -0.000072 0.056118 0.233414 -0.006442 8 N -0.000138 0.000085 0.000029 -0.000652 0.034796 -0.000490 9 N 0.000030 0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.529132 -0.081197 0.002611 0.672938 -0.664306 -0.191172 11 C 0.228922 -0.051444 0.001433 -0.133353 -0.197476 -0.355359 12 C 0.513766 -0.114155 0.001007 -0.242167 -1.314034 0.117061 13 C -0.152194 -0.355202 -0.001566 -0.372064 0.032422 -0.059136 14 C 0.040553 0.008302 -0.000246 -0.031960 -0.055522 0.214250 15 C -3.782782 -0.002353 -0.000033 -0.170124 0.043614 -0.673315 16 C -0.103682 0.710028 -0.026343 -0.035195 0.596208 -0.045274 17 C 0.073767 0.064761 -0.062142 0.138988 0.456894 0.010127 18 C 3.797993 0.003992 0.000000 -0.036248 -0.001792 0.728260 19 C -0.071914 -0.079100 -0.226984 0.064670 0.052938 -0.005265 20 C 0.026777 0.005032 -0.214343 0.132751 -0.054968 0.005868 21 C 0.008747 -0.003559 -0.000598 -0.013663 -0.030338 0.005585 22 C -4.371065 -0.001791 -0.000001 -0.002908 -0.003740 -0.619157 23 C -0.009192 0.056144 0.583453 0.009538 0.106302 -0.001803 24 C 0.301239 0.000380 0.000000 -0.008851 -0.005092 -0.457540 25 C -0.002451 -0.000451 0.000093 0.003149 -0.185022 0.001703 26 C -0.682750 0.000099 -0.000000 -0.002311 -0.001896 -0.319254 27 C 0.939731 -0.000239 0.000000 0.003497 0.005773 0.621978 28 C -0.223853 0.000005 -0.000000 -0.000433 -0.000416 -0.066697 29 C 0.246099 -0.000022 0.000000 0.007690 0.003689 0.200199 30 C -0.020646 0.000001 -0.000000 0.000512 0.000350 0.009570 31 C -0.016052 0.000000 -0.000000 0.000053 0.000029 -0.001549 32 H -0.111538 0.001537 0.000042 0.016674 -0.007788 -0.017806 33 H -0.071782 0.000595 0.000006 0.009278 0.140510 -0.027895 34 H -0.075380 -0.024317 -0.000237 0.002057 -0.051501 -0.016008 35 H 0.014731 0.000199 0.000014 -0.006341 -0.002538 -0.011358 36 H -0.011700 0.001121 -0.000661 0.006014 0.008993 0.032189 37 H 0.017077 -0.000664 0.000002 -0.002240 -0.001299 -0.006606 38 H 0.000493 -0.000188 -0.000096 0.197101 -0.038568 -0.010423 39 H -0.000194 0.000974 0.000874 0.022280 0.003084 0.002717 40 H 0.001151 -0.014541 -0.017726 -0.000103 -0.001165 -0.000117 41 H -0.000159 0.000562 -0.023038 -0.000332 -0.002595 -0.000052 42 H 0.004289 -0.000095 -0.000096 0.000267 -0.108553 0.000166 43 H -0.134306 -0.000037 -0.000000 -0.000266 -0.000921 -0.009354 44 H -0.000027 0.000029 0.000002 -0.000978 0.000343 0.000098 45 H 0.043098 0.000000 -0.000000 0.000040 -0.000105 0.002507 46 H 0.015958 -0.000023 0.000000 0.001850 -0.001101 0.039079 47 H -0.002255 0.000000 0.000000 -0.000002 0.000003 -0.000127 48 H -0.000876 0.000000 -0.000000 -0.000122 -0.000039 -0.001549 7 8 9 10 11 12 1 S -0.013758 -0.000138 0.000030 -0.529132 0.228922 0.513766 2 F -0.003423 0.000085 0.000000 -0.081197 -0.051444 -0.114155 3 F -0.000072 0.000029 0.000000 0.002611 0.001433 0.001007 4 O 0.056118 -0.000652 -0.000000 0.672938 -0.133353 -0.242167 5 N 0.233414 0.034796 -0.000000 -0.664306 -0.197476 -1.314034 6 N -0.006442 -0.000490 -0.000009 -0.191172 -0.355359 0.117061 7 N 6.963106 -0.028917 -0.000000 -0.067880 -0.125792 -0.432888 8 N -0.028917 6.678786 -0.000000 0.002000 -0.002484 -0.020146 9 N -0.000000 -0.000000 6.996869 -0.000006 0.000032 0.000002 10 C -0.067880 0.002000 -0.000006 30.629122 -5.816843 -6.824247 11 C -0.125792 -0.002484 0.000032 -5.816843 14.174801 1.655457 12 C -0.432888 -0.020146 0.000002 -6.824247 1.655457 18.472067 13 C 0.195493 0.010044 -0.000000 5.486647 -5.206379 -3.204286 14 C -0.047767 0.001664 0.000003 1.113338 -1.003693 -0.421127 15 C -0.117160 0.006036 -0.000252 -7.379764 1.908021 2.146451 16 C 0.033603 0.003507 0.000000 -9.484323 0.561839 0.375478 17 C 0.280358 0.020937 -0.000000 1.822875 -1.254242 -3.443577 18 C 0.025727 -0.002915 -0.005577 -2.644154 1.179658 0.359271 19 C -0.005747 -0.015409 -0.000000 -0.719693 0.645861 0.033013 20 C 0.022065 0.011104 -0.000000 1.368657 0.362572 0.229356 21 C -0.121939 0.308468 0.000000 -0.338054 0.127523 -0.156676 22 C 0.014005 0.000278 0.000201 0.833693 -0.968518 -0.224776 23 C 0.039602 0.002893 0.000000 -1.538299 -0.317214 -0.549991 24 C 0.008168 -0.000301 0.050161 -0.143796 0.290438 -0.028865 25 C 0.315255 0.310114 -0.000000 0.110128 -0.017651 -0.197145 26 C 0.005186 -0.000097 0.016375 0.023367 0.007467 -0.037902 27 C -0.010842 0.000103 0.009433 -0.065563 -0.070180 0.105940 28 C 0.000496 -0.000008 -0.014383 0.027849 0.009802 -0.007803 29 C -0.003785 0.000058 0.038068 0.037113 -0.056988 0.011846 30 C -0.000121 -0.000000 0.929945 0.007338 -0.023490 0.002840 31 C 0.000018 0.000000 -0.770418 0.004450 -0.008327 -0.001399 32 H 0.010673 -0.000172 0.000001 -0.833378 0.746478 0.180900 33 H -0.002164 0.011631 0.000001 0.122546 -0.101324 0.023949 34 H 0.016878 0.003898 -0.000000 -0.023214 0.013183 0.287594 35 H 0.002645 -0.000008 0.000003 -0.010424 0.053130 0.005775 36 H 0.001916 -0.000073 0.000000 0.110235 -0.291672 -0.115971 37 H -0.002475 0.000017 -0.000001 -0.170138 0.017523 0.021733 38 H 0.018432 0.005685 0.000000 0.095687 -0.052689 -0.107728 39 H -0.015631 -0.000640 0.000000 -0.062195 0.055304 -0.003528 40 H -0.001716 0.000232 -0.000000 0.024336 -0.000345 0.006949 41 H -0.000580 0.000139 -0.000000 0.045349 0.007794 0.025032 42 H -0.000377 -0.055744 0.000000 -0.019808 0.004768 0.050863 43 H 0.000109 0.000008 0.000026 0.003411 -0.020492 -0.001613 44 H -0.064338 -0.066350 -0.000000 0.019588 0.001733 -0.012222 45 H 0.000048 -0.000003 -0.000707 0.004166 0.000676 -0.001337 46 H -0.001372 -0.000022 -0.001086 0.010021 -0.009261 0.001480 47 H -0.000003 0.000000 0.001826 -0.000158 0.000051 0.000077 48 H 0.000017 -0.000000 0.002844 0.000239 0.001224 -0.000417 13 14 15 16 17 18 1 S -0.152194 0.040553 -3.782782 -0.103682 0.073767 3.797993 2 F -0.355202 0.008302 -0.002353 0.710028 0.064761 0.003992 3 F -0.001566 -0.000246 -0.000033 -0.026343 -0.062142 0.000000 4 O -0.372064 -0.031960 -0.170124 -0.035195 0.138988 -0.036248 5 N 0.032422 -0.055522 0.043614 0.596208 0.456894 -0.001792 6 N -0.059136 0.214250 -0.673315 -0.045274 0.010127 0.728260 7 N 0.195493 -0.047767 -0.117160 0.033603 0.280358 0.025727 8 N 0.010044 0.001664 0.006036 0.003507 0.020937 -0.002915 9 N -0.000000 0.000003 -0.000252 0.000000 -0.000000 -0.005577 10 C 5.486647 1.113338 -7.379764 -9.484323 1.822875 -2.644154 11 C -5.206379 -1.003693 1.908021 0.561839 -1.254242 1.179658 12 C -3.204286 -0.421127 2.146451 0.375478 -3.443577 0.359271 13 C 22.316065 0.569058 -2.503740 -2.934336 0.021562 -0.854401 14 C 0.569058 7.541803 -0.837267 -0.583014 0.184536 -0.454875 15 C -2.503740 -0.837267 22.263628 2.176945 -1.630084 -7.106185 16 C -2.934336 -0.583014 2.176945 32.622796 -4.902247 0.388815 17 C 0.021562 0.184536 -1.630084 -4.902247 13.831002 -0.036307 18 C -0.854401 -0.454875 -7.106185 0.388815 -0.036307 16.968177 19 C -3.906227 -0.180705 0.299988 -11.375274 1.951193 0.065911 20 C -3.238751 0.098052 -0.022568 -4.241005 -0.416650 -0.001998 21 C -0.178681 -0.013825 0.053201 0.097894 -0.132138 0.046163 22 C 0.354678 -0.116352 2.771984 -0.001584 -0.057263 -7.053570 23 C -0.422953 -0.059095 0.040782 3.583457 -1.404929 0.003567 24 C -0.063728 -0.105313 -0.736926 -0.006061 0.005749 1.426024 25 C 0.086755 -0.000563 -0.019810 -0.027981 0.009326 0.004664 26 C -0.014759 -0.080252 -1.154518 0.006501 0.001294 -0.521427 27 C -0.002171 0.064275 -0.566739 -0.010705 0.013442 0.628689 28 C -0.001592 -0.012263 0.031625 -0.000605 0.000499 -0.195827 29 C 0.003759 0.037525 0.038793 -0.002224 0.008156 -0.277824 30 C 0.001389 -0.006741 -0.006901 -0.000780 0.000785 -0.448904 31 C 0.000297 -0.000649 0.064800 -0.000106 0.000222 0.298208 32 H -0.614362 -0.275610 0.284901 0.027177 -0.062327 0.280675 33 H 0.018810 -0.036784 -0.024373 0.032746 0.090602 -0.071843 34 H 0.069091 0.007443 0.178241 0.048713 -0.078478 -0.100187 35 H -0.056648 0.369984 -0.025630 0.003328 0.014374 0.031378 36 H 0.195314 0.509722 -0.152938 0.059062 0.065308 0.010255 37 H -0.038346 0.429546 0.125789 -0.000219 -0.024557 -0.021128 38 H 0.069343 0.022816 0.053663 0.012679 0.013509 -0.044319 39 H -0.108957 0.001025 0.020458 0.049890 0.349663 0.005939 40 H 0.053946 0.006479 -0.009242 -0.276713 0.046819 -0.000837 41 H 0.002619 0.000123 0.005007 -0.011892 0.003202 -0.000220 42 H -0.019052 -0.000787 -0.001113 0.014407 -0.005343 0.003723 43 H 0.004749 0.002971 0.156020 0.000063 -0.001832 -0.181988 44 H 0.001145 0.000541 -0.000303 -0.002345 -0.003729 0.000327 45 H 0.000026 -0.000495 -0.046562 0.000029 0.000130 0.010062 46 H -0.006711 -0.000903 -0.008501 -0.006100 0.006010 -0.038680 47 H 0.000003 0.000029 0.003184 -0.000000 -0.000005 -0.007843 48 H 0.000138 0.000830 -0.003207 0.000099 -0.000256 0.001739 19 20 21 22 23 24 1 S -0.071914 0.026777 0.008747 -4.371065 -0.009192 0.301239 2 F -0.079100 0.005032 -0.003559 -0.001791 0.056144 0.000380 3 F -0.226984 -0.214343 -0.000598 -0.000001 0.583453 0.000000 4 O 0.064670 0.132751 -0.013663 -0.002908 0.009538 -0.008851 5 N 0.052938 -0.054968 -0.030338 -0.003740 0.106302 -0.005092 6 N -0.005265 0.005868 0.005585 -0.619157 -0.001803 -0.457540 7 N -0.005747 0.022065 -0.121939 0.014005 0.039602 0.008168 8 N -0.015409 0.011104 0.308468 0.000278 0.002893 -0.000301 9 N -0.000000 -0.000000 0.000000 0.000201 0.000000 0.050161 10 C -0.719693 1.368657 -0.338054 0.833693 -1.538299 -0.143796 11 C 0.645861 0.362572 0.127523 -0.968518 -0.317214 0.290438 12 C 0.033013 0.229356 -0.156676 -0.224776 -0.549991 -0.028865 13 C -3.906227 -3.238751 -0.178681 0.354678 -0.422953 -0.063728 14 C -0.180705 0.098052 -0.013825 -0.116352 -0.059095 -0.105313 15 C 0.299988 -0.022568 0.053201 2.771984 0.040782 -0.736926 16 C -11.375274 -4.241005 0.097894 -0.001584 3.583457 -0.006061 17 C 1.951193 -0.416650 -0.132138 -0.057263 -1.404929 0.005749 18 C 0.065911 -0.001998 0.046163 -7.053570 0.003567 1.426024 19 C 20.931968 0.018224 0.126004 -0.033597 -2.968817 0.002506 20 C 0.018224 12.791584 -0.034018 -0.012003 -1.016566 -0.000810 21 C 0.126004 -0.034018 5.874392 -0.020829 0.025527 0.000277 22 C -0.033597 -0.012003 -0.020829 17.352270 0.003377 -1.047879 23 C -2.968817 -1.016566 0.025527 0.003377 11.067541 -0.000282 24 C 0.002506 -0.000810 0.000277 -1.047879 -0.000282 10.884170 25 C 0.009298 -0.036800 -0.075500 0.003249 0.016129 0.001730 26 C 0.000418 -0.000453 0.000053 2.040078 0.000112 0.584260 27 C -0.000205 0.004850 0.003349 -2.550852 -0.000455 0.542150 28 C -0.000030 -0.000008 -0.000141 -0.397708 0.000006 -2.179431 29 C 0.000424 0.000954 0.000188 -0.251841 -0.000117 -2.626371 30 C -0.000063 0.000112 -0.000076 -0.092316 0.000001 0.585564 31 C -0.000000 0.000012 -0.000028 -0.042585 -0.000000 -2.278978 32 H 0.398510 0.035076 -0.001879 -0.004126 -0.006536 0.028547 33 H -0.017988 0.008548 -0.025803 0.045149 0.013264 0.018197 34 H -0.036873 -0.000856 0.007556 0.048699 -0.001912 0.000009 35 H -0.005453 0.003214 -0.000195 -0.002929 0.001296 0.013770 36 H -0.043450 -0.055025 -0.001899 -0.001548 0.045341 -0.001486 37 H 0.015122 0.002330 0.000750 -0.013103 -0.005339 -0.004760 38 H -0.024000 0.039470 0.000885 0.007171 0.013580 -0.009042 39 H 0.106069 -0.141234 0.008745 -0.001245 0.023346 -0.000970 40 H 0.771665 -0.045608 -0.001104 -0.000364 -0.293080 -0.000030 41 H -0.084019 0.552149 -0.000131 0.000089 -0.229140 0.000008 42 H 0.007089 -0.001252 0.440467 -0.001792 0.005287 -0.000246 43 H -0.000616 -0.000153 -0.000708 0.573355 0.000067 -0.031726 44 H 0.000327 -0.002399 0.025860 -0.000028 -0.000128 0.000153 45 H 0.000014 -0.000007 0.000030 -0.071014 -0.000002 -0.030486 46 H -0.000035 0.001442 0.000107 0.006806 -0.000073 -0.212053 47 H 0.000000 -0.000000 -0.000001 0.022268 -0.000000 0.051804 48 H 0.000006 -0.000054 -0.000001 0.001385 -0.000001 0.088298 25 26 27 28 29 30 1 S -0.002451 -0.682750 0.939731 -0.223853 0.246099 -0.020646 2 F -0.000451 0.000099 -0.000239 0.000005 -0.000022 0.000001 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 O 0.003149 -0.002311 0.003497 -0.000433 0.007690 0.000512 5 N -0.185022 -0.001896 0.005773 -0.000416 0.003689 0.000350 6 N 0.001703 -0.319254 0.621978 -0.066697 0.200199 0.009570 7 N 0.315255 0.005186 -0.010842 0.000496 -0.003785 -0.000121 8 N 0.310114 -0.000097 0.000103 -0.000008 0.000058 -0.000000 9 N -0.000000 0.016375 0.009433 -0.014383 0.038068 0.929945 10 C 0.110128 0.023367 -0.065563 0.027849 0.037113 0.007338 11 C -0.017651 0.007467 -0.070180 0.009802 -0.056988 -0.023490 12 C -0.197145 -0.037902 0.105940 -0.007803 0.011846 0.002840 13 C 0.086755 -0.014759 -0.002171 -0.001592 0.003759 0.001389 14 C -0.000563 -0.080252 0.064275 -0.012263 0.037525 -0.006741 15 C -0.019810 -1.154518 -0.566739 0.031625 0.038793 -0.006901 16 C -0.027981 0.006501 -0.010705 -0.000605 -0.002224 -0.000780 17 C 0.009326 0.001294 0.013442 0.000499 0.008156 0.000785 18 C 0.004664 -0.521427 0.628689 -0.195827 -0.277824 -0.448904 19 C 0.009298 0.000418 -0.000205 -0.000030 0.000424 -0.000063 20 C -0.036800 -0.000453 0.004850 -0.000008 0.000954 0.000112 21 C -0.075500 0.000053 0.003349 -0.000141 0.000188 -0.000076 22 C 0.003249 2.040078 -2.550852 -0.397708 -0.251841 -0.092316 23 C 0.016129 0.000112 -0.000455 0.000006 -0.000117 0.000001 24 C 0.001730 0.584260 0.542150 -2.179431 -2.626371 0.585564 25 C 5.350872 0.000678 -0.001997 0.000085 -0.000721 -0.000044 26 C 0.000678 9.055561 -1.813249 0.879081 -1.010601 -0.013097 27 C -0.001997 -1.813249 9.646232 -0.251566 -0.589833 -0.360881 28 C 0.000085 0.879081 -0.251566 10.663060 -2.558780 -0.119852 29 C -0.000721 -1.010601 -0.589833 -2.558780 12.926999 0.687346 30 C -0.000044 -0.013097 -0.360881 -0.119852 0.687346 14.633197 31 C 0.000008 -0.867903 -0.397900 0.825352 -0.554304 -11.753676 32 H -0.001895 0.028867 -0.042269 0.001863 -0.010691 -0.002459 33 H -0.006230 0.007633 -0.029899 0.002959 -0.013204 0.001039 34 H -0.011894 -0.003580 -0.002838 -0.000225 -0.000756 0.000103 35 H -0.000039 0.006743 -0.007099 0.001395 -0.015397 0.000119 36 H 0.000966 0.000022 0.001593 -0.000194 0.000536 -0.000157 37 H -0.000134 -0.003197 0.011540 -0.000419 0.005197 0.001007 38 H -0.011129 -0.002394 0.003620 -0.000374 0.000906 0.001145 39 H 0.002531 -0.000022 0.001106 -0.000050 0.000926 -0.000016 40 H 0.000044 -0.000026 0.000058 -0.000001 0.000011 0.000000 41 H -0.002217 -0.000003 -0.000002 -0.000000 -0.000002 0.000001 42 H 0.026694 0.000003 0.000086 -0.000017 0.000014 -0.000019 43 H 0.000044 -0.003028 -0.065189 -0.027255 -0.009340 -0.004340 44 H 0.436273 0.000019 -0.000097 0.000008 -0.000094 -0.000006 45 H 0.000006 0.392499 0.010962 0.094225 -0.043932 -0.031340 46 H 0.000104 -0.033480 0.425159 -0.042532 0.221796 -0.059302 47 H 0.000000 -0.008402 0.012406 0.239260 0.078762 0.026618 48 H 0.000004 0.029413 0.018151 0.059162 0.216394 -0.001497 31 32 33 34 35 36 1 S -0.016052 -0.111538 -0.071782 -0.075380 0.014731 -0.011700 2 F 0.000000 0.001537 0.000595 -0.024317 0.000199 0.001121 3 F -0.000000 0.000042 0.000006 -0.000237 0.000014 -0.000661 4 O 0.000053 0.016674 0.009278 0.002057 -0.006341 0.006014 5 N 0.000029 -0.007788 0.140510 -0.051501 -0.002538 0.008993 6 N -0.001549 -0.017806 -0.027895 -0.016008 -0.011358 0.032189 7 N 0.000018 0.010673 -0.002164 0.016878 0.002645 0.001916 8 N 0.000000 -0.000172 0.011631 0.003898 -0.000008 -0.000073 9 N -0.770418 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004450 -0.833378 0.122546 -0.023214 -0.010424 0.110235 11 C -0.008327 0.746478 -0.101324 0.013183 0.053130 -0.291672 12 C -0.001399 0.180900 0.023949 0.287594 0.005775 -0.115971 13 C 0.000297 -0.614362 0.018810 0.069091 -0.056648 0.195314 14 C -0.000649 -0.275610 -0.036784 0.007443 0.369984 0.509722 15 C 0.064800 0.284901 -0.024373 0.178241 -0.025630 -0.152938 16 C -0.000106 0.027177 0.032746 0.048713 0.003328 0.059062 17 C 0.000222 -0.062327 0.090602 -0.078478 0.014374 0.065308 18 C 0.298208 0.280675 -0.071843 -0.100187 0.031378 0.010255 19 C -0.000000 0.398510 -0.017988 -0.036873 -0.005453 -0.043450 20 C 0.000012 0.035076 0.008548 -0.000856 0.003214 -0.055025 21 C -0.000028 -0.001879 -0.025803 0.007556 -0.000195 -0.001899 22 C -0.042585 -0.004126 0.045149 0.048699 -0.002929 -0.001548 23 C -0.000000 -0.006536 0.013264 -0.001912 0.001296 0.045341 24 C -2.278978 0.028547 0.018197 0.000009 0.013770 -0.001486 25 C 0.000008 -0.001895 -0.006230 -0.011894 -0.000039 0.000966 26 C -0.867903 0.028867 0.007633 -0.003580 0.006743 0.000022 27 C -0.397900 -0.042269 -0.029899 -0.002838 -0.007099 0.001593 28 C 0.825352 0.001863 0.002959 -0.000225 0.001395 -0.000194 29 C -0.554304 -0.010691 -0.013204 -0.000756 -0.015397 0.000536 30 C -11.753676 -0.002459 0.001039 0.000103 0.000119 -0.000157 31 C 23.471255 -0.000353 0.000052 0.000056 -0.000603 -0.000042 32 H -0.000353 0.758721 -0.010415 -0.012693 0.008203 -0.030838 33 H 0.000052 -0.010415 0.613507 -0.043609 -0.000285 0.005127 34 H 0.000056 -0.012693 -0.043609 0.555084 -0.000667 -0.001491 35 H -0.000603 0.008203 -0.000285 -0.000667 0.490061 -0.033139 36 H -0.000042 -0.030838 0.005127 -0.001491 -0.033139 0.587849 37 H 0.000267 -0.011982 -0.002668 0.001300 -0.026652 -0.040779 38 H 0.000094 -0.008189 0.000641 0.005326 0.003836 -0.003684 39 H -0.000001 -0.000439 0.002692 -0.002731 -0.003995 0.002077 40 H 0.000000 -0.003035 -0.000064 -0.000278 -0.000030 -0.000954 41 H 0.000000 0.001790 -0.000434 0.001140 0.000493 -0.003165 42 H -0.000003 0.002045 -0.002079 -0.017316 0.000031 -0.000358 43 H -0.000448 0.000080 -0.001898 0.002589 -0.000249 0.000194 44 H 0.000001 -0.000197 -0.000366 0.000408 -0.000018 0.000045 45 H 0.049508 0.000251 -0.000943 -0.000329 0.000186 -0.000054 46 H 0.064357 -0.001759 -0.005048 -0.000267 -0.004711 -0.000613 47 H -0.128152 0.000019 0.000035 0.000011 -0.000039 0.000002 48 H -0.125249 0.000108 -0.000007 0.000006 0.000459 0.000055 37 38 39 40 41 42 1 S 0.017077 0.000493 -0.000194 0.001151 -0.000159 0.004289 2 F -0.000664 -0.000188 0.000974 -0.014541 0.000562 -0.000095 3 F 0.000002 -0.000096 0.000874 -0.017726 -0.023038 -0.000096 4 O -0.002240 0.197101 0.022280 -0.000103 -0.000332 0.000267 5 N -0.001299 -0.038568 0.003084 -0.001165 -0.002595 -0.108553 6 N -0.006606 -0.010423 0.002717 -0.000117 -0.000052 0.000166 7 N -0.002475 0.018432 -0.015631 -0.001716 -0.000580 -0.000377 8 N 0.000017 0.005685 -0.000640 0.000232 0.000139 -0.055744 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.170138 0.095687 -0.062195 0.024336 0.045349 -0.019808 11 C 0.017523 -0.052689 0.055304 -0.000345 0.007794 0.004768 12 C 0.021733 -0.107728 -0.003528 0.006949 0.025032 0.050863 13 C -0.038346 0.069343 -0.108957 0.053946 0.002619 -0.019052 14 C 0.429546 0.022816 0.001025 0.006479 0.000123 -0.000787 15 C 0.125789 0.053663 0.020458 -0.009242 0.005007 -0.001113 16 C -0.000219 0.012679 0.049890 -0.276713 -0.011892 0.014407 17 C -0.024557 0.013509 0.349663 0.046819 0.003202 -0.005343 18 C -0.021128 -0.044319 0.005939 -0.000837 -0.000220 0.003723 19 C 0.015122 -0.024000 0.106069 0.771665 -0.084019 0.007089 20 C 0.002330 0.039470 -0.141234 -0.045608 0.552149 -0.001252 21 C 0.000750 0.000885 0.008745 -0.001104 -0.000131 0.440467 22 C -0.013103 0.007171 -0.001245 -0.000364 0.000089 -0.001792 23 C -0.005339 0.013580 0.023346 -0.293080 -0.229140 0.005287 24 C -0.004760 -0.009042 -0.000970 -0.000030 0.000008 -0.000246 25 C -0.000134 -0.011129 0.002531 0.000044 -0.002217 0.026694 26 C -0.003197 -0.002394 -0.000022 -0.000026 -0.000003 0.000003 27 C 0.011540 0.003620 0.001106 0.000058 -0.000002 0.000086 28 C -0.000419 -0.000374 -0.000050 -0.000001 -0.000000 -0.000017 29 C 0.005197 0.000906 0.000926 0.000011 -0.000002 0.000014 30 C 0.001007 0.001145 -0.000016 0.000000 0.000001 -0.000019 31 C 0.000267 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011982 -0.008189 -0.000439 -0.003035 0.001790 0.002045 33 H -0.002668 0.000641 0.002692 -0.000064 -0.000434 -0.002079 34 H 0.001300 0.005326 -0.002731 -0.000278 0.001140 -0.017316 35 H -0.026652 0.003836 -0.003995 -0.000030 0.000493 0.000031 36 H -0.040779 -0.003684 0.002077 -0.000954 -0.003165 -0.000358 37 H 0.552714 -0.001155 0.001305 0.000230 0.000153 -0.000039 38 H -0.001155 0.428511 -0.009229 -0.000001 0.000774 0.000561 39 H 0.001305 -0.009229 0.490266 0.002223 -0.018650 0.000643 40 H 0.000230 -0.000001 0.002223 0.487314 -0.001912 -0.000358 41 H 0.000153 0.000774 -0.018650 -0.001912 0.486351 -0.000310 42 H -0.000039 0.000561 0.000643 -0.000358 -0.000310 0.468618 43 H -0.000973 0.000007 -0.000026 -0.000012 0.000001 -0.000043 44 H 0.000018 -0.001089 0.000068 0.000011 -0.000099 0.000243 45 H 0.000223 0.000035 0.000008 0.000000 -0.000000 0.000008 46 H 0.002124 -0.004503 0.000488 -0.000001 -0.000030 0.000032 47 H -0.000020 -0.000018 0.000000 0.000000 0.000000 -0.000000 48 H -0.000118 0.000134 -0.000008 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.134306 -0.000027 0.043098 0.015958 -0.002255 -0.000876 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000266 -0.000978 0.000040 0.001850 -0.000002 -0.000122 5 N -0.000921 0.000343 -0.000105 -0.001101 0.000003 -0.000039 6 N -0.009354 0.000098 0.002507 0.039079 -0.000127 -0.001549 7 N 0.000109 -0.064338 0.000048 -0.001372 -0.000003 0.000017 8 N 0.000008 -0.066350 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000707 -0.001086 0.001826 0.002844 10 C 0.003411 0.019588 0.004166 0.010021 -0.000158 0.000239 11 C -0.020492 0.001733 0.000676 -0.009261 0.000051 0.001224 12 C -0.001613 -0.012222 -0.001337 0.001480 0.000077 -0.000417 13 C 0.004749 0.001145 0.000026 -0.006711 0.000003 0.000138 14 C 0.002971 0.000541 -0.000495 -0.000903 0.000029 0.000830 15 C 0.156020 -0.000303 -0.046562 -0.008501 0.003184 -0.003207 16 C 0.000063 -0.002345 0.000029 -0.006100 -0.000000 0.000099 17 C -0.001832 -0.003729 0.000130 0.006010 -0.000005 -0.000256 18 C -0.181988 0.000327 0.010062 -0.038680 -0.007843 0.001739 19 C -0.000616 0.000327 0.000014 -0.000035 0.000000 0.000006 20 C -0.000153 -0.002399 -0.000007 0.001442 -0.000000 -0.000054 21 C -0.000708 0.025860 0.000030 0.000107 -0.000001 -0.000001 22 C 0.573355 -0.000028 -0.071014 0.006806 0.022268 0.001385 23 C 0.000067 -0.000128 -0.000002 -0.000073 -0.000000 -0.000001 24 C -0.031726 0.000153 -0.030486 -0.212053 0.051804 0.088298 25 C 0.000044 0.436273 0.000006 0.000104 0.000000 0.000004 26 C -0.003028 0.000019 0.392499 -0.033480 -0.008402 0.029413 27 C -0.065189 -0.000097 0.010962 0.425159 0.012406 0.018151 28 C -0.027255 0.000008 0.094225 -0.042532 0.239260 0.059162 29 C -0.009340 -0.000094 -0.043932 0.221796 0.078762 0.216394 30 C -0.004340 -0.000006 -0.031340 -0.059302 0.026618 -0.001497 31 C -0.000448 0.000001 0.049508 0.064357 -0.128152 -0.125249 32 H 0.000080 -0.000197 0.000251 -0.001759 0.000019 0.000108 33 H -0.001898 -0.000366 -0.000943 -0.005048 0.000035 -0.000007 34 H 0.002589 0.000408 -0.000329 -0.000267 0.000011 0.000006 35 H -0.000249 -0.000018 0.000186 -0.004711 -0.000039 0.000459 36 H 0.000194 0.000045 -0.000054 -0.000613 0.000002 0.000055 37 H -0.000973 0.000018 0.000223 0.002124 -0.000020 -0.000118 38 H 0.000007 -0.001089 0.000035 -0.004503 -0.000018 0.000134 39 H -0.000026 0.000068 0.000008 0.000488 0.000000 -0.000008 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000099 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000043 0.000243 0.000008 0.000032 -0.000000 0.000000 43 H 0.423809 -0.000001 -0.022949 0.000890 0.004816 -0.000200 44 H -0.000001 0.462469 -0.000000 0.000010 0.000000 0.000001 45 H -0.022949 -0.000000 0.571801 -0.006687 -0.033443 0.003673 46 H 0.000890 0.000010 -0.006687 0.536629 0.003826 -0.031779 47 H 0.004816 0.000000 -0.033443 0.003826 0.498242 -0.004214 48 H -0.000200 0.000001 0.003673 -0.031779 -0.004214 0.501626 Mulliken charges: 1 1 S -0.133989 2 F -0.119065 3 F -0.181539 4 O -0.190014 5 N 0.188357 6 N 0.311052 7 N -0.168141 8 N -0.217943 9 N -0.253378 10 C 1.030041 11 C 0.029522 12 C -1.163908 13 C 0.822891 14 C -0.899059 15 C 0.309259 16 C -1.327255 17 C 0.030017 18 C -0.160169 19 C 0.300246 20 C -0.182670 21 C -0.009984 22 C -0.112252 23 C -0.814690 24 C 1.097421 25 C -0.090226 26 C -0.511128 27 C -0.233352 28 C -0.734270 29 C -0.746621 30 C 2.057744 31 C -1.830314 32 H 0.259600 33 H 0.327592 34 H 0.258251 35 H 0.189082 36 H 0.147952 37 H 0.173043 38 H 0.332712 39 H 0.215060 40 H 0.267897 41 H 0.246207 42 H 0.204496 43 H 0.346751 44 H 0.205095 45 H 0.106185 46 H 0.138465 47 H 0.241437 48 H 0.243591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133989 2 F -0.119065 3 F -0.181539 4 O 0.142698 5 N 0.188357 6 N 0.311052 7 N -0.168141 8 N -0.217943 9 N -0.253378 10 C 1.030041 11 C 0.289122 12 C -0.578065 13 C 0.822891 14 C -0.388981 15 C 0.309259 16 C -1.327255 17 C 0.245077 18 C -0.160169 19 C 0.568143 20 C 0.063537 21 C 0.194512 22 C 0.234499 23 C -0.814690 24 C 1.097421 25 C 0.114869 26 C -0.404943 27 C -0.094887 28 C -0.492833 29 C -0.503029 30 C 2.057744 31 C -1.830314 Electronic spatial extent (au): = 17701.3497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4043 Y= -3.7428 Z= 5.8186 Tot= 8.7790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.1713 YY= -196.9558 ZZ= -170.7971 XY= -5.6063 XZ= 27.7390 YZ= -6.8799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5299 YY= 15.6856 ZZ= 41.8443 XY= -5.6063 XZ= 27.7390 YZ= -6.8799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -654.2009 YYY= -2.9385 ZZZ= -34.4219 XYY= 20.6927 XXY= -144.3623 XXZ= 250.4786 XZZ= -25.5371 YZZ= 14.3923 YYZ= -39.3502 XYZ= 29.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28063.9299 YYYY= -3247.6202 ZZZZ= -1987.6654 XXXY= -839.6920 XXXZ= 1755.6248 YYYX= 409.3323 YYYZ= -20.2249 ZZZX= 55.5794 ZZZY= 119.9363 XXYY= -4145.6319 XXZZ= -3567.8939 YYZZ= -863.5427 XXYZ= 52.0955 YYXZ= 73.8488 ZZXY= -53.1100 N-N= 3.072923051890D+03 E-N=-1.035364923887D+04 KE= 1.789677349800D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,0.74979497 38,-1.7057345937,2.5530565393\F,-3.5797401024,-1.1469884369,1.74990237 19\F,-7.0622617979,-1.1998990738,-1.3941788555\O,-0.9212144988,0.29944 34516,-1.306779472\N,-2.1404490268,2.0823993458,0.7075610076\N,1.56140 44107,-1.0122528009,0.2169175269\N,-1.8268308835,2.8071322092,-0.40111 26381\N,-3.4480709078,3.8416595481,0.7747519204\N,8.7164098382,0.91011 88234,-1.6152318842\C,-1.5893922674,-0.2016009846,-0.1595518495\C,-0.8 888793281,-1.5531921169,0.2339174088\C,-1.4516833415,0.8278389373,0.99 61884531\C,-3.075548124,-0.4698736371,-0.4797881687\C,-0.8137354355,-2 .5238160513,-0.9581540534\C,0.4828153372,-1.3691834439,0.8436715089\C, -3.9926437925,-0.9265297208,0.467847483\C,-3.5783040404,-0.2726159595, -1.7706062214\C,2.6680499714,-0.9678234408,1.0457766025\C,-5.327448406 ,-1.1792350166,0.1974147062\C,-4.9113825514,-0.5112947054,-2.096768751 \C,-3.1081791131,2.7180257152,1.3923131474\C,2.4132598867,-1.312783567 8,2.349875107\C,-5.7592674215,-0.9609572616,-1.0998333606\C,3.97306786 72,-0.5707563888,0.4874962249\C,-2.6403370154,3.8480492984,-0.31719444 47\C,5.1430708391,-0.5899729322,1.2664794734\C,4.0679267484,-0.1597690 415,-0.852368012\C,6.3637489181,-0.2105569813,0.7317633473\C,5.2845636 199,0.2215677194,-1.3989453433\C,6.4437346653,0.1995111739,-0.60913624 84\C,7.6990812823,0.5918571961,-1.1650925351\H,-1.5153675823,-2.007863 4029,1.0029476819\H,-0.3944031878,1.0488914747,1.144095817\H,-1.863957 0145,0.439990736,1.9248689793\H,-0.1802610749,-2.1205566653,-1.7471416 705\H,-1.8082115542,-2.7115092236,-1.366722092\H,-0.3952326003,-3.4773 270607,-0.6294922276\H,-1.0972759269,1.256021578,-1.3684005149\H,-2.89 89876976,0.0696684189,-2.5389780807\H,-5.996564319,-1.5310120906,0.971 1700517\H,-5.2825507749,-0.3542989394,-3.1011762049\H,-3.5222435678,2. 3388592578,2.3136301462\H,3.0906515353,-1.3574828717,3.1874355856\H,-2 .6454801499,4.6289668827,-1.0621908492\H,5.1078655359,-0.9076953528,2. 3007446535\H,3.1748033815,-0.1417731307,-1.461904371\H,7.2558007447,-0 .2318034746,1.3449504721\H,5.3414549482,0.536972601,-2.433250367\\Vers ion=ES64L-G16RevA.03\HF=-1795.825417\RMSD=3.772e-09\RMSF=4.422e-05\Dip ole=-2.126227,-1.4725423,2.2892156\Quadrupole=-42.7720792,11.6618444,3 1.1102348,-4.1681467,20.6232519,-5.1150141\PG=C01 [X(C22H17F2N5O1S1)]\ \@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 1 days 5 hours 2 minutes 48.2 seconds. Elapsed time: 0 days 7 hours 16 minutes 7.7 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 22 09:05:24 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-127041.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7497949738,-1.7057345937,2.5530565393 F,0,-3.5797401024,-1.1469884369,1.7499023719 F,0,-7.0622617979,-1.1998990738,-1.3941788555 O,0,-0.9212144988,0.2994434516,-1.306779472 N,0,-2.1404490268,2.0823993458,0.7075610076 N,0,1.5614044107,-1.0122528009,0.2169175269 N,0,-1.8268308835,2.8071322092,-0.4011126381 N,0,-3.4480709078,3.8416595481,0.7747519204 N,0,8.7164098382,0.9101188234,-1.6152318842 C,0,-1.5893922674,-0.2016009846,-0.1595518495 C,0,-0.8888793281,-1.5531921169,0.2339174088 C,0,-1.4516833415,0.8278389373,0.9961884531 C,0,-3.075548124,-0.4698736371,-0.4797881687 C,0,-0.8137354355,-2.5238160513,-0.9581540534 C,0,0.4828153372,-1.3691834439,0.8436715089 C,0,-3.9926437925,-0.9265297208,0.467847483 C,0,-3.5783040404,-0.2726159595,-1.7706062214 C,0,2.6680499714,-0.9678234408,1.0457766025 C,0,-5.327448406,-1.1792350166,0.1974147062 C,0,-4.9113825514,-0.5112947054,-2.096768751 C,0,-3.1081791131,2.7180257152,1.3923131474 C,0,2.4132598867,-1.3127835678,2.349875107 C,0,-5.7592674215,-0.9609572616,-1.0998333606 C,0,3.9730678672,-0.5707563888,0.4874962249 C,0,-2.6403370154,3.8480492984,-0.3171944447 C,0,5.1430708391,-0.5899729322,1.2664794734 C,0,4.0679267484,-0.1597690415,-0.852368012 C,0,6.3637489181,-0.2105569813,0.7317633473 C,0,5.2845636199,0.2215677194,-1.3989453433 C,0,6.4437346653,0.1995111739,-0.6091362484 C,0,7.6990812823,0.5918571961,-1.1650925351 H,0,-1.5153675823,-2.0078634029,1.0029476819 H,0,-0.3944031878,1.0488914747,1.144095817 H,0,-1.8639570145,0.439990736,1.9248689793 H,0,-0.1802610749,-2.1205566653,-1.7471416705 H,0,-1.8082115542,-2.7115092236,-1.366722092 H,0,-0.3952326003,-3.4773270607,-0.6294922276 H,0,-1.0972759269,1.256021578,-1.3684005149 H,0,-2.8989876976,0.0696684189,-2.5389780807 H,0,-5.996564319,-1.5310120906,0.9711700517 H,0,-5.2825507749,-0.3542989394,-3.1011762049 H,0,-3.5222435678,2.3388592578,2.3136301462 H,0,3.0906515353,-1.3574828717,3.1874355856 H,0,-2.6454801499,4.6289668827,-1.0621908492 H,0,5.1078655359,-0.9076953528,2.3007446535 H,0,3.1748033815,-0.1417731307,-1.461904371 H,0,7.2558007447,-0.2318034746,1.3449504721 H,0,5.3414549482,0.536972601,-2.433250367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7625 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7213 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3648 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.357 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.419 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9746 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3612 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.46 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3451 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2975 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3833 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3264 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3582 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1571 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5438 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5391 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5124 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0876 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3992 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0892 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3852 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4739 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3845 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3838 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4047 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0793 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3856 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0825 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4045 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4028 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0828 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3304 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.217 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6531 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1956 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1506 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.607 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0291 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0555 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2201 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0062 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3011 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1133 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3552 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7775 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7176 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.6023 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1858 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1651 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.1271 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.696 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3606 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0648 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.242 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7346 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4237 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9099 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2734 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8483 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8761 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8517 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7271 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6507 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8106 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5669 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1636 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2711 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3432 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3468 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4654 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4525 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0821 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3911 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.3248 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.2821 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3707 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3413 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.288 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0461 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0471 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.9067 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2518 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3764 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3716 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3423 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0067 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6504 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4178 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.3999 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1823 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3552 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2923 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3526 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5576 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.994 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4485 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3763 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8783 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7451 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0403 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.423 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5361 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0298 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1251 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8451 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9045 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1268 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9686 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9037 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.166 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9303 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6732 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1336 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1932 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9851 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9752 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5241 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.394 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3085 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6231 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.0738 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.8954 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.9391 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) -179.931 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.2094 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.5723 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.3934 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.6614 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.7716 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.2626 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) 0.0053 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) 0.005 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7376 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.6917 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) -0.0509 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.586 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3035 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3474 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.618 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3529 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8249 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.1966 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9275 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3522 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8294 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.838 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.5403 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.505 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.3015 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.9232 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.0315 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7571 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.8645 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.9098 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.3281 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.2481 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.2936 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.3113 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.1124 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.9331 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.2173 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.7935 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.161 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.8751 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.6909 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4465 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.9875 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.0945 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4715 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6201 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2473 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5247 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.637 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.4957 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2183 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8852 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2475 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.0299 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1212 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.3085 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.6763 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.894 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5355 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0348 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3769 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6515 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8368 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1916 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6531 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1793 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.179 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2947 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9372 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0873 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0904 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8851 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0704 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9245 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.3984 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4557 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0578 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8662 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9796 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0965 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.9703 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.0797 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.0688 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.8813 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9904 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0329 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.015 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9918 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9817 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0417 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1626 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8139 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8019 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4724 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1489 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5768 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8413 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1088 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1103 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9396 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0859 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9489 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6449 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2181 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0094 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9359 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9592 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0138 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0182 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9838 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.845 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.153 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0561 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9459 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9984 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0005 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 0.749795 -1.705735 2.553057 2 9 0 -3.579740 -1.146988 1.749902 3 9 0 -7.062262 -1.199899 -1.394179 4 8 0 -0.921214 0.299443 -1.306779 5 7 0 -2.140449 2.082399 0.707561 6 7 0 1.561404 -1.012253 0.216918 7 7 0 -1.826831 2.807132 -0.401113 8 7 0 -3.448071 3.841660 0.774752 9 7 0 8.716410 0.910119 -1.615232 10 6 0 -1.589392 -0.201601 -0.159552 11 6 0 -0.888879 -1.553192 0.233917 12 6 0 -1.451683 0.827839 0.996188 13 6 0 -3.075548 -0.469874 -0.479788 14 6 0 -0.813735 -2.523816 -0.958154 15 6 0 0.482815 -1.369183 0.843672 16 6 0 -3.992644 -0.926530 0.467847 17 6 0 -3.578304 -0.272616 -1.770606 18 6 0 2.668050 -0.967823 1.045777 19 6 0 -5.327448 -1.179235 0.197415 20 6 0 -4.911383 -0.511295 -2.096769 21 6 0 -3.108179 2.718026 1.392313 22 6 0 2.413260 -1.312784 2.349875 23 6 0 -5.759267 -0.960957 -1.099833 24 6 0 3.973068 -0.570756 0.487496 25 6 0 -2.640337 3.848049 -0.317194 26 6 0 5.143071 -0.589973 1.266479 27 6 0 4.067927 -0.159769 -0.852368 28 6 0 6.363749 -0.210557 0.731763 29 6 0 5.284564 0.221568 -1.398945 30 6 0 6.443735 0.199511 -0.609136 31 6 0 7.699081 0.591857 -1.165093 32 1 0 -1.515368 -2.007863 1.002948 33 1 0 -0.394403 1.048891 1.144096 34 1 0 -1.863957 0.439991 1.924869 35 1 0 -0.180261 -2.120557 -1.747142 36 1 0 -1.808212 -2.711509 -1.366722 37 1 0 -0.395233 -3.477327 -0.629492 38 1 0 -1.097276 1.256022 -1.368401 39 1 0 -2.898988 0.069668 -2.538978 40 1 0 -5.996564 -1.531012 0.971170 41 1 0 -5.282551 -0.354299 -3.101176 42 1 0 -3.522244 2.338859 2.313630 43 1 0 3.090652 -1.357483 3.187436 44 1 0 -2.645480 4.628967 -1.062191 45 1 0 5.107866 -0.907695 2.300745 46 1 0 3.174803 -0.141773 -1.461904 47 1 0 7.255801 -0.231803 1.344950 48 1 0 5.341455 0.536973 -2.433250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438708 0.000000 3 F 8.767255 4.692121 0.000000 4 O 4.659544 4.301538 6.322035 0.000000 5 N 5.109728 3.686052 6.278139 2.953478 0.000000 6 N 2.568496 5.366522 8.774877 3.194620 4.849879 7 N 5.977632 4.830593 6.667250 2.815826 1.361158 8 N 7.180392 5.084768 6.571450 4.823388 2.193031 9 N 9.363988 12.913215 15.920663 9.661877 11.164273 10 C 3.884901 2.915692 5.698526 1.419027 2.504437 11 C 2.843753 3.115115 6.394229 2.409782 3.874053 12 C 3.699911 2.999442 6.426832 2.421623 1.460009 13 C 5.035747 2.384159 4.154869 2.432471 2.966194 14 C 3.929693 4.108528 6.402106 2.846732 5.074642 15 C 1.762539 4.168331 7.871774 3.062688 4.337449 16 C 5.238891 1.364828 3.600615 3.753131 3.541432 17 C 6.283337 3.627466 3.624847 2.757265 3.708751 18 C 2.548746 6.289895 10.034252 4.474741 5.704377 19 C 6.539047 2.337893 2.354395 4.885078 4.588624 20 C 7.422701 4.119983 2.365183 4.147628 4.719066 21 C 5.983389 3.910061 6.224905 4.232902 1.345142 22 C 1.721281 6.025239 10.189023 5.204721 5.912760 23 C 7.501079 3.592484 1.357029 5.003818 5.062069 24 C 3.993019 7.679233 11.212271 5.284948 6.668040 25 C 7.111670 5.486872 6.796698 4.065374 2.101792 26 C 4.711802 8.753936 12.506848 6.647427 7.778408 27 C 4.999692 8.138380 11.191806 5.030795 6.782671 28 C 6.088443 10.039247 13.629240 7.581982 8.807929 29 C 6.316402 9.506002 12.428382 6.206951 7.939199 30 C 6.786043 10.384997 13.600977 7.398592 8.886347 31 C 8.209515 11.778480 14.871453 8.626418 10.126446 32 H 2.761355 2.358110 6.096479 3.318361 4.148280 33 H 3.298837 3.916026 7.480657 2.616485 2.075422 34 H 3.439543 2.343721 6.381825 3.369283 2.062957 35 H 4.419139 4.973290 6.952275 2.568916 5.247165 36 H 4.787447 3.911443 5.467245 3.139457 5.233984 37 H 3.818147 4.607937 7.086657 3.872902 5.978633 38 H 5.249904 4.654127 6.450835 0.974596 2.465913 39 H 6.511105 4.509786 4.500580 2.341516 3.894417 40 H 6.931541 2.568061 2.615382 5.856518 5.291111 41 H 8.377704 5.202008 2.606962 4.761144 5.506068 42 H 5.887816 3.531604 6.229156 4.902238 2.134148 43 H 2.450168 6.826781 11.139913 6.248075 6.734017 44 H 8.045269 6.491715 7.320782 4.666657 3.141987 45 H 4.437714 8.708340 12.722022 7.128900 8.001060 46 H 4.944345 7.546524 10.291828 4.122632 6.156739 47 H 6.779388 10.881659 14.609824 8.612635 9.698005 48 H 7.139771 9.996110 12.567760 6.367604 8.260262 6 7 8 9 10 6 N 0.000000 7 N 5.142937 0.000000 8 N 6.997606 2.254179 0.000000 9 N 7.631932 10.781126 12.738938 0.000000 10 C 3.275119 3.027739 4.547039 10.467305 0.000000 11 C 2.509341 4.505047 5.995531 10.087063 1.572366 12 C 3.615508 2.451691 3.621838 10.498400 1.553849 13 C 4.720265 3.507742 4.505770 11.926604 1.543755 14 C 3.050722 5.454876 7.103659 10.151223 2.575285 15 C 1.297526 4.932095 6.527595 8.890079 2.581424 16 C 5.560375 4.402961 4.808989 13.008941 2.587425 17 C 5.560028 3.798423 4.839739 12.352449 2.560529 18 C 1.383346 6.045472 7.785340 6.869519 4.490627 19 C 6.890904 5.338884 5.392102 14.313666 3.880239 20 C 6.892102 4.837527 5.416191 13.710179 3.858023 21 C 6.091104 2.205940 1.326447 12.334292 3.638574 22 C 2.316352 6.520737 7.962694 7.771298 4.853161 23 C 7.438326 5.490971 5.649852 14.605197 4.341499 24 C 2.466628 6.770420 8.638590 5.395716 5.612122 25 C 6.446894 1.323761 1.358242 11.802205 4.186765 26 C 3.756093 7.930997 9.679302 4.829419 6.892783 27 C 2.855303 6.614703 8.668862 4.830633 5.699737 28 C 4.895947 8.802014 10.615748 3.507038 8.002936 29 C 4.242080 7.632349 9.699945 3.506915 6.997602 30 C 5.097831 8.674400 10.631473 2.585004 8.055690 31 C 6.492626 9.809899 11.772137 1.157097 9.376376 32 H 3.328004 5.025194 6.164766 10.957133 2.149295 33 H 2.988839 2.744254 4.154619 9.520507 2.165924 34 H 4.093801 3.318874 3.924734 11.166803 2.198144 35 H 2.849432 5.367039 7.251658 9.399635 2.861553 36 H 4.092640 5.602513 7.086542 11.133086 2.793704 37 H 3.259053 6.449501 8.053526 10.160876 3.518131 38 H 3.837562 1.968207 4.099374 9.822882 1.956568 39 H 5.353561 3.635065 5.050764 11.682342 2.729523 40 H 7.613206 6.171656 5.949706 15.136717 4.740151 41 H 7.634289 5.406199 5.999517 14.134273 4.723970 42 H 6.439692 3.234738 2.152221 12.932977 4.038128 43 H 3.358833 7.375861 8.695229 7.736717 5.868662 44 H 7.152437 2.103876 2.153686 11.967800 5.026377 45 H 4.114688 8.318052 9.903993 5.626803 7.169720 46 H 2.485807 5.902344 8.045672 5.642640 4.939358 47 H 5.857278 9.735403 11.466957 3.492856 8.972284 48 H 4.869525 7.788936 9.923104 3.492666 7.331565 11 12 13 14 15 11 C 0.000000 12 C 2.562638 0.000000 13 C 2.542533 2.549412 0.000000 14 C 1.539088 3.931924 3.092460 0.000000 15 C 1.512351 2.931289 3.901571 2.502158 0.000000 16 C 3.175025 3.132640 1.395569 3.832788 4.512972 17 C 3.590403 3.659053 1.399245 3.656613 4.952737 18 C 3.695067 4.494337 5.963575 4.308095 2.230961 19 C 4.454444 4.437109 2.456187 4.849417 5.849179 20 C 4.764261 4.830029 2.446759 4.705040 6.203187 21 C 4.950805 2.544346 3.697098 6.185958 5.468229 22 C 3.929274 4.620879 6.232536 4.777359 2.449173 23 C 5.084320 5.113549 2.797851 5.188534 6.550378 24 C 4.966690 5.625190 7.115392 5.368224 3.598084 25 C 5.704799 3.501363 4.342845 6.659427 6.190413 26 C 6.195030 6.750854 8.402950 6.646223 4.743829 27 C 5.262278 5.904119 7.159903 5.424992 4.146355 28 C 7.392641 7.888547 9.520264 7.728083 5.995024 29 C 6.627776 7.175044 8.438863 6.702289 5.533227 30 C 7.586167 8.081429 9.543666 7.759459 6.332773 31 C 8.961670 9.405494 10.848482 9.067430 7.743081 32 H 1.091156 2.836425 2.645389 2.145790 2.103810 33 H 2.800673 1.090221 3.483129 4.166477 2.589759 34 H 2.789780 1.087586 2.842214 4.266021 3.154273 35 H 2.179137 4.223199 3.565617 1.089224 2.777867 36 H 2.179201 4.270532 2.723550 1.091393 3.454922 37 H 2.165978 4.721587 4.031287 1.091946 2.717618 38 H 3.240761 2.429038 2.771625 3.812594 3.779107 39 H 3.789876 3.894472 2.136011 3.684215 4.994918 40 H 5.160667 5.120620 3.429815 5.618689 6.482654 41 H 5.644869 5.732486 3.428687 5.410144 7.059126 42 H 5.138859 2.882023 3.986440 6.456485 5.652509 43 H 4.959661 5.496363 7.228997 5.812958 3.506305 44 H 6.556267 4.484490 5.149983 7.384336 7.028254 45 H 6.375687 6.909532 8.653977 6.949649 4.871049 46 H 4.624006 5.327921 6.335542 4.672936 3.750869 47 H 8.325640 8.778653 10.493956 8.699139 6.886091 48 H 7.092224 7.615273 8.699178 7.030697 6.162631 16 17 18 19 20 16 C 0.000000 17 C 2.368534 0.000000 18 C 6.685847 6.887109 0.000000 19 C 1.385170 2.784703 8.043159 0.000000 20 C 2.755677 1.393000 8.217774 2.425393 0.000000 21 C 3.862603 4.378243 6.860787 4.641291 5.084658 22 C 6.687811 7.345689 1.372803 8.035514 8.606126 23 C 2.362153 2.383349 8.696170 1.384545 1.383830 24 C 7.973677 7.887403 1.473910 9.324913 9.252860 25 C 5.024105 4.469012 7.295841 5.723546 5.227658 26 C 9.176730 9.240508 2.513406 10.541437 10.602342 27 C 8.203883 7.701996 2.493102 9.508650 9.071940 28 C 10.384466 10.252323 3.785531 11.743422 11.628397 29 C 9.532556 8.884412 3.773256 10.822449 10.246041 30 C 10.552055 10.100157 4.284530 11.879066 11.474188 31 C 11.902455 11.326667 5.712427 13.216795 12.692863 32 H 2.755451 3.867737 4.310974 3.983399 4.835378 33 H 4.160161 4.514321 3.668164 5.495060 5.774122 34 H 2.919177 4.135617 4.826368 4.195445 5.134717 35 H 4.567947 3.868091 4.152356 5.582197 5.009538 36 H 3.365047 3.040485 5.375640 4.144806 3.873446 37 H 4.544457 4.658783 4.299748 5.503795 5.598737 38 H 4.064295 2.941769 4.995139 5.126072 4.266302 39 H 3.351044 1.081214 6.702146 3.865880 2.140748 40 H 2.152773 3.866378 8.683219 1.081740 3.410233 41 H 3.837869 2.163688 8.988086 3.400476 1.082242 42 H 3.780338 4.848085 7.131713 4.484877 5.431823 43 H 7.599668 8.380578 2.217460 8.935122 9.626599 44 H 5.917720 5.039596 8.000074 6.520335 5.712001 45 H 9.283272 9.613988 2.744314 10.648639 10.948999 46 H 7.464053 6.761426 2.688424 8.724560 8.119483 47 H 11.303958 11.273251 4.656038 12.670936 12.647683 48 H 9.883502 8.980904 4.638441 11.121658 10.311778 21 22 23 24 25 21 C 0.000000 22 C 6.902944 0.000000 23 C 5.174358 8.877752 0.000000 24 C 7.859952 2.540091 9.868648 0.000000 25 C 2.101962 7.699760 5.785049 7.994404 0.000000 26 C 8.890546 3.024578 11.162349 1.405735 9.098654 27 C 8.050888 3.784406 9.862905 1.404687 7.832613 28 C 9.936314 4.409031 12.283541 2.429972 9.932077 29 C 9.190297 4.965106 11.110987 2.430321 8.782118 30 C 10.079076 5.223745 12.267874 2.810713 9.793744 31 C 11.307422 6.627410 13.547791 4.238620 10.873145 32 H 5.002268 4.210874 4.850607 5.696832 6.107376 33 H 3.195653 3.861915 6.152762 4.704167 3.874903 34 H 2.649745 4.641921 5.126882 6.095778 4.152647 35 H 6.468443 4.915729 5.734892 4.964436 6.612184 36 H 6.227523 5.795718 4.329723 6.437712 6.694905 37 H 7.059049 4.631361 5.943585 5.364500 7.668061 38 H 3.715202 5.722604 5.169264 5.699987 3.194476 39 H 4.744745 7.350649 3.363707 7.536235 4.390830 40 H 5.155042 8.524881 2.161094 10.027442 6.469810 41 H 5.861614 9.479354 2.144916 9.929345 5.691360 42 H 1.078908 6.968932 5.248314 8.245018 3.158584 43 H 7.632676 1.078130 9.841696 2.947417 8.498484 44 H 3.144897 8.516892 6.398776 8.558261 1.079295 45 H 9.026322 2.725327 11.386894 2.165448 9.460727 46 H 7.469998 4.059665 8.978852 2.149748 7.144571 47 H 10.775705 5.062469 13.262754 3.409758 10.832427 48 H 9.528287 5.905439 11.280418 3.410324 8.896624 26 27 28 29 30 26 C 0.000000 27 C 2.414648 0.000000 28 C 1.385616 2.789776 0.000000 29 C 2.789822 1.387217 2.427198 0.000000 30 C 2.415149 2.415100 1.404480 1.402841 0.000000 31 C 3.720545 3.721293 2.454596 2.453915 1.427907 32 H 6.812831 6.166914 8.086058 7.548412 8.415380 33 H 5.776199 5.035784 6.886861 6.277116 7.110232 34 H 7.112857 6.577234 8.339176 7.886495 8.688887 35 H 6.305748 4.763655 7.253767 5.955762 7.110210 36 H 7.730135 6.426892 8.799963 7.675379 8.783086 37 H 6.527199 5.565578 7.629458 6.821581 7.764730 38 H 7.020842 5.380527 7.888500 6.465207 7.652420 39 H 8.921398 7.171833 9.827236 8.263974 9.540839 40 H 11.183212 10.319863 12.432951 11.659881 12.659112 41 H 11.305996 9.619065 12.261663 10.718821 12.000947 42 H 9.206642 8.595195 10.331247 9.789075 10.603777 43 H 2.914030 4.325459 4.249580 5.323677 5.299184 44 H 9.660309 8.248991 10.382941 9.078776 10.121223 45 H 1.082539 3.403379 2.127192 3.872230 3.387899 46 H 3.393971 1.081447 3.871212 2.141744 3.395526 47 H 2.144311 3.872459 1.082685 3.408854 2.159615 48 H 3.872643 2.146279 3.408988 1.082822 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816568 0.000000 33 H 8.428862 3.258870 0.000000 34 H 10.051001 2.638834 1.771992 0.000000 35 H 8.353443 3.059118 4.295406 4.782771 0.000000 36 H 10.066852 2.489219 4.737475 4.557371 1.773180 37 H 9.075409 2.465540 4.861303 4.901764 1.770926 38 H 8.823738 4.055988 2.617168 3.478409 3.519324 39 H 10.699500 4.333103 4.560357 4.597212 3.579883 40 H 14.022871 4.506609 6.170090 4.676840 6.447183 41 H 13.159271 5.811177 6.624595 6.130156 5.566546 42 H 11.877359 4.963813 3.579834 2.550833 6.895296 43 H 6.631897 5.139104 4.702285 5.419698 5.969188 44 H 11.104900 7.041979 4.769904 5.203924 7.218208 45 H 4.579856 6.838265 5.953237 7.110826 6.769099 46 H 4.592973 5.617428 4.576915 6.098999 3.905560 47 H 2.678662 8.955710 7.759262 9.162838 8.271846 48 H 2.677618 8.080821 6.779346 8.421435 6.166243 36 37 38 39 40 36 H 0.000000 37 H 1.768190 0.000000 38 H 4.030724 4.841843 0.000000 39 H 3.209194 4.743006 2.454353 0.000000 40 H 4.939799 6.142083 6.102800 4.947555 0.000000 41 H 4.542665 6.304634 4.807512 2.485395 4.298659 42 H 6.479901 7.229674 4.539863 5.393096 4.785433 43 H 6.824412 5.586955 6.717498 8.408588 9.355182 44 H 7.394346 8.423945 3.723904 4.799205 7.301347 45 H 8.033441 6.743396 7.526492 9.406798 11.201101 46 H 5.607409 4.956207 4.495913 6.172174 9.589777 47 H 9.780513 8.542257 8.907850 10.876374 13.321142 48 H 7.925140 7.230334 6.565683 8.254359 12.017376 41 42 43 44 45 41 H 0.000000 42 H 6.298564 0.000000 43 H 10.519674 7.626065 0.000000 44 H 5.995377 4.172466 9.316658 0.000000 45 H 11.723811 9.220578 2.248929 10.103382 0.000000 46 H 8.617379 8.078282 4.806391 7.536274 4.298941 47 H 13.303883 11.122629 4.691521 11.289676 2.446221 48 H 10.682228 10.214931 6.344067 9.078290 4.955032 46 47 48 46 H 0.000000 47 H 4.953895 0.000000 48 H 2.469532 4.304711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701000 0.0615920 0.0586525 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9230518895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-127041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3565 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 812 236. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -1795.82541704 A.U. after 2 cycles NFock= 2 Conv=0.15D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.15527709D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 5.10D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D+02 1.77D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D+00 1.45D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-02 1.02D-02. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.11D-05 4.53D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-07 3.15D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.69D-10 1.44D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.77D-13 7.89D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 9.94D-14 1.71D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.86D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-13 3.85D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 7.54D-14 1.28D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-13 2.51D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-13 3.75D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 9.39D-14 1.54D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-13 1.89D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-13 1.74D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 1.58D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 7.08D-14 1.26D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 3.39D-14 1.09D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.46D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 2.77D-14 7.92D-09. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 7.84D-14 1.77D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 6.73D-14 1.37D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.89D-13 1.98D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 1.61D-13 1.91D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.67D-13 2.81D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 1.82D-14 7.92D-09. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 2.08D-13 2.00D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 7.54D-14 1.24D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 8.92D-14 1.32D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 6.39D-14 1.23D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 6.96D-14 1.20D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-13 1.73D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 8.02D-09. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 5.32D-14 9.58D-09. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D-13 2.27D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 1.07D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 1.25D-13 1.66D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 3.01D-14 7.61D-09. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-13 1.72D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 7.65D-14 1.10D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 4.68D-14 1.01D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 4.44D-14 8.86D-09. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.58D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 7.49D-14 1.49D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 7.97D-14 1.52D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 4.13D-14 9.80D-09. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 3.59D-14 1.03D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 6.65D-14 1.01D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 8.58D-09. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 3.90D-14 9.30D-09. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 8.28D-14 1.44D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 7.90D-14 1.76D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 6.78D-14 1.18D-08. 2 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 3.10D-14 7.87D-09. 1 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 6.21D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1089 with 147 vectors. Isotropic polarizability for W= 0.000000 436.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89706 -24.71184 -24.70689 -19.13433 -14.42245 Alpha occ. eigenvalues -- -14.36177 -14.32872 -14.32861 -14.32618 -10.28504 Alpha occ. eigenvalues -- -10.28109 -10.27326 -10.25731 -10.25503 -10.23961 Alpha occ. eigenvalues -- -10.23832 -10.22986 -10.22977 -10.22841 -10.21770 Alpha occ. eigenvalues -- -10.21569 -10.21142 -10.20853 -10.20630 -10.20567 Alpha occ. eigenvalues -- -10.20253 -10.20100 -10.19840 -10.19585 -10.19466 Alpha occ. eigenvalues -- -10.16884 -7.98331 -5.94588 -5.94224 -5.93972 Alpha occ. eigenvalues -- -1.24929 -1.24480 -1.10486 -1.04835 -0.98534 Alpha occ. eigenvalues -- -0.93077 -0.92742 -0.89320 -0.88988 -0.86716 Alpha occ. eigenvalues -- -0.83536 -0.81651 -0.81031 -0.78478 -0.77836 Alpha occ. eigenvalues -- -0.77591 -0.75765 -0.73940 -0.68485 -0.66948 Alpha occ. eigenvalues -- -0.65269 -0.65094 -0.65023 -0.63855 -0.62037 Alpha occ. eigenvalues -- -0.61405 -0.59974 -0.58220 -0.57230 -0.55922 Alpha occ. eigenvalues -- -0.55401 -0.54758 -0.53568 -0.52762 -0.51286 Alpha occ. eigenvalues -- -0.50945 -0.49893 -0.49136 -0.48808 -0.48371 Alpha occ. eigenvalues -- -0.47757 -0.47001 -0.46458 -0.46049 -0.45323 Alpha occ. eigenvalues -- -0.45183 -0.44759 -0.44568 -0.44162 -0.43804 Alpha occ. eigenvalues -- -0.42601 -0.41572 -0.41408 -0.40773 -0.40177 Alpha occ. eigenvalues -- -0.39304 -0.39013 -0.38409 -0.38211 -0.37896 Alpha occ. eigenvalues -- -0.37629 -0.37453 -0.37137 -0.36606 -0.36051 Alpha occ. eigenvalues -- -0.35202 -0.34089 -0.31800 -0.30870 -0.30703 Alpha occ. eigenvalues -- -0.30464 -0.29583 -0.29036 -0.28632 -0.28244 Alpha occ. eigenvalues -- -0.27859 -0.26649 -0.24039 Alpha virt. eigenvalues -- -0.07958 -0.04764 -0.03736 -0.03190 -0.02590 Alpha virt. eigenvalues -- -0.02411 -0.01063 -0.00933 -0.00028 0.00342 Alpha virt. eigenvalues -- 0.00732 0.00769 0.01162 0.01340 0.01422 Alpha virt. eigenvalues -- 0.01688 0.02237 0.02417 0.02555 0.02677 Alpha virt. eigenvalues -- 0.03219 0.03322 0.03990 0.04397 0.04575 Alpha virt. eigenvalues -- 0.04771 0.05024 0.05132 0.05326 0.05958 Alpha virt. eigenvalues -- 0.06385 0.06754 0.06821 0.07378 0.07523 Alpha virt. eigenvalues -- 0.07644 0.07744 0.08210 0.08522 0.08864 Alpha virt. eigenvalues -- 0.09138 0.09337 0.09566 0.09839 0.10442 Alpha virt. eigenvalues -- 0.10541 0.10589 0.10825 0.11138 0.11304 Alpha virt. eigenvalues -- 0.11507 0.11738 0.11870 0.12016 0.12237 Alpha virt. eigenvalues -- 0.12509 0.12582 0.12625 0.12768 0.12868 Alpha virt. eigenvalues -- 0.12987 0.13179 0.13331 0.13654 0.13828 Alpha virt. eigenvalues -- 0.13876 0.14049 0.14368 0.14511 0.14673 Alpha virt. eigenvalues -- 0.14963 0.15224 0.15418 0.15664 0.15836 Alpha virt. eigenvalues -- 0.16066 0.16315 0.16505 0.16698 0.16829 Alpha virt. eigenvalues -- 0.16863 0.17286 0.17433 0.17609 0.17800 Alpha virt. eigenvalues -- 0.18008 0.18168 0.18402 0.18707 0.19065 Alpha virt. eigenvalues -- 0.19223 0.19341 0.19612 0.19768 0.19822 Alpha virt. eigenvalues -- 0.20431 0.20600 0.20815 0.20979 0.21259 Alpha virt. eigenvalues -- 0.21511 0.21596 0.22242 0.22500 0.22633 Alpha virt. eigenvalues -- 0.22776 0.22940 0.23155 0.23334 0.23695 Alpha virt. eigenvalues -- 0.23955 0.24064 0.24181 0.24510 0.24604 Alpha virt. eigenvalues -- 0.24755 0.25187 0.25623 0.25774 0.25835 Alpha virt. eigenvalues -- 0.26066 0.26301 0.26408 0.26440 0.26893 Alpha virt. eigenvalues -- 0.27083 0.27213 0.27530 0.27752 0.27972 Alpha virt. eigenvalues -- 0.28095 0.28274 0.28471 0.28840 0.29166 Alpha virt. eigenvalues -- 0.29375 0.29658 0.29753 0.30219 0.30454 Alpha virt. eigenvalues -- 0.30717 0.30870 0.31122 0.31383 0.31526 Alpha virt. eigenvalues -- 0.31950 0.32216 0.32591 0.32806 0.33101 Alpha virt. eigenvalues -- 0.33245 0.33592 0.33862 0.34449 0.34521 Alpha virt. eigenvalues -- 0.34908 0.35006 0.35333 0.36005 0.36115 Alpha virt. eigenvalues -- 0.36463 0.36638 0.36790 0.36898 0.37449 Alpha virt. eigenvalues -- 0.38155 0.38241 0.38771 0.39143 0.39499 Alpha virt. eigenvalues -- 0.40107 0.40257 0.40680 0.40924 0.41483 Alpha virt. eigenvalues -- 0.41586 0.41882 0.42167 0.42966 0.43251 Alpha virt. eigenvalues -- 0.43679 0.43858 0.44402 0.44414 0.44944 Alpha virt. eigenvalues -- 0.45119 0.45763 0.46709 0.46938 0.47377 Alpha virt. eigenvalues -- 0.47726 0.48027 0.48399 0.49967 0.50020 Alpha virt. eigenvalues -- 0.50596 0.51063 0.51759 0.52765 0.53775 Alpha virt. eigenvalues -- 0.54121 0.54591 0.55350 0.55715 0.56117 Alpha virt. eigenvalues -- 0.56722 0.57085 0.57522 0.58030 0.58392 Alpha virt. eigenvalues -- 0.58682 0.59198 0.59726 0.59927 0.60225 Alpha virt. eigenvalues -- 0.60652 0.61128 0.61749 0.62056 0.62578 Alpha virt. eigenvalues -- 0.63190 0.63275 0.63697 0.63862 0.64156 Alpha virt. eigenvalues -- 0.64536 0.64652 0.65584 0.65707 0.66097 Alpha virt. eigenvalues -- 0.66486 0.67331 0.67982 0.68242 0.68887 Alpha virt. eigenvalues -- 0.69097 0.69358 0.69874 0.70423 0.70444 Alpha virt. eigenvalues -- 0.70947 0.71366 0.71951 0.72373 0.72701 Alpha virt. eigenvalues -- 0.72975 0.73263 0.74133 0.74319 0.75201 Alpha virt. eigenvalues -- 0.75535 0.75917 0.76445 0.76630 0.77311 Alpha virt. eigenvalues -- 0.77525 0.77691 0.78367 0.78697 0.78934 Alpha virt. eigenvalues -- 0.79468 0.80193 0.80585 0.80829 0.81673 Alpha virt. eigenvalues -- 0.82482 0.82616 0.83089 0.83710 0.84639 Alpha virt. eigenvalues -- 0.84714 0.86524 0.86613 0.87379 0.87608 Alpha virt. eigenvalues -- 0.88012 0.88293 0.88605 0.89417 0.89489 Alpha virt. eigenvalues -- 0.89793 0.90187 0.90236 0.90989 0.91492 Alpha virt. eigenvalues -- 0.91910 0.91999 0.92783 0.93351 0.93754 Alpha virt. eigenvalues -- 0.94354 0.94631 0.95221 0.95701 0.95911 Alpha virt. eigenvalues -- 0.96606 0.97121 0.97681 0.97884 0.98127 Alpha virt. eigenvalues -- 0.98667 0.99348 0.99777 1.00751 1.01147 Alpha virt. eigenvalues -- 1.01525 1.01773 1.02629 1.03397 1.03514 Alpha virt. eigenvalues -- 1.04079 1.04925 1.05533 1.05828 1.06022 Alpha virt. eigenvalues -- 1.06414 1.06731 1.07060 1.08054 1.08748 Alpha virt. eigenvalues -- 1.09457 1.10411 1.10562 1.11666 1.12536 Alpha virt. eigenvalues -- 1.13206 1.14009 1.14631 1.15803 1.16613 Alpha virt. eigenvalues -- 1.17666 1.17907 1.18209 1.19167 1.21178 Alpha virt. eigenvalues -- 1.21584 1.23656 1.23859 1.25344 1.27290 Alpha virt. eigenvalues -- 1.27449 1.28076 1.29491 1.29794 1.30325 Alpha virt. eigenvalues -- 1.30669 1.31785 1.32388 1.33804 1.34540 Alpha virt. eigenvalues -- 1.35425 1.36871 1.37598 1.37797 1.39283 Alpha virt. eigenvalues -- 1.39867 1.41435 1.43465 1.44141 1.44338 Alpha virt. eigenvalues -- 1.45135 1.45883 1.46766 1.47572 1.48489 Alpha virt. eigenvalues -- 1.49352 1.49729 1.50147 1.50615 1.51027 Alpha virt. eigenvalues -- 1.51853 1.51921 1.51996 1.52521 1.53111 Alpha virt. eigenvalues -- 1.54188 1.54933 1.55139 1.55565 1.56051 Alpha virt. eigenvalues -- 1.56724 1.57428 1.58276 1.58933 1.59690 Alpha virt. eigenvalues -- 1.60133 1.60659 1.61248 1.61760 1.62249 Alpha virt. eigenvalues -- 1.63060 1.63576 1.65117 1.65562 1.66883 Alpha virt. eigenvalues -- 1.67283 1.67990 1.68341 1.68412 1.68744 Alpha virt. eigenvalues -- 1.69746 1.69938 1.70926 1.71760 1.72463 Alpha virt. eigenvalues -- 1.73227 1.73978 1.74152 1.74699 1.75391 Alpha virt. eigenvalues -- 1.75679 1.76060 1.76278 1.77687 1.78365 Alpha virt. eigenvalues -- 1.78936 1.79448 1.80597 1.81356 1.81947 Alpha virt. eigenvalues -- 1.82974 1.83610 1.84546 1.85927 1.87819 Alpha virt. eigenvalues -- 1.88265 1.89210 1.89371 1.89986 1.90888 Alpha virt. eigenvalues -- 1.91285 1.92213 1.93127 1.93595 1.94398 Alpha virt. eigenvalues -- 1.95035 1.95592 1.95832 1.96107 1.96850 Alpha virt. eigenvalues -- 1.97459 1.98369 1.98807 1.99356 1.99518 Alpha virt. eigenvalues -- 2.00072 2.01315 2.01776 2.03517 2.04782 Alpha virt. eigenvalues -- 2.05088 2.06325 2.07222 2.08046 2.08184 Alpha virt. eigenvalues -- 2.09066 2.09185 2.09748 2.10393 2.11690 Alpha virt. eigenvalues -- 2.12110 2.12572 2.13848 2.14475 2.15235 Alpha virt. eigenvalues -- 2.16546 2.17458 2.19748 2.21202 2.21356 Alpha virt. eigenvalues -- 2.22688 2.23748 2.24886 2.27161 2.28438 Alpha virt. eigenvalues -- 2.29122 2.31372 2.31767 2.32393 2.33455 Alpha virt. eigenvalues -- 2.34309 2.35259 2.35475 2.36241 2.38244 Alpha virt. eigenvalues -- 2.39783 2.41107 2.43458 2.43664 2.44589 Alpha virt. eigenvalues -- 2.45058 2.45720 2.46274 2.46893 2.47570 Alpha virt. eigenvalues -- 2.49557 2.51788 2.52881 2.55120 2.55800 Alpha virt. eigenvalues -- 2.58366 2.59363 2.60028 2.60239 2.60979 Alpha virt. eigenvalues -- 2.62151 2.62308 2.63133 2.63636 2.64307 Alpha virt. eigenvalues -- 2.65643 2.66492 2.67475 2.68598 2.69221 Alpha virt. eigenvalues -- 2.70108 2.71224 2.71328 2.71621 2.72490 Alpha virt. eigenvalues -- 2.72791 2.73678 2.74376 2.75020 2.75881 Alpha virt. eigenvalues -- 2.76482 2.76845 2.77952 2.78981 2.79485 Alpha virt. eigenvalues -- 2.79931 2.80493 2.81224 2.81760 2.82396 Alpha virt. eigenvalues -- 2.82646 2.84099 2.84590 2.85068 2.86142 Alpha virt. eigenvalues -- 2.86463 2.87267 2.88756 2.89835 2.90472 Alpha virt. eigenvalues -- 2.91204 2.91573 2.92609 2.93267 2.95326 Alpha virt. eigenvalues -- 2.95452 2.96096 2.97535 2.97871 2.98232 Alpha virt. eigenvalues -- 2.98943 3.01375 3.02729 3.03912 3.05497 Alpha virt. eigenvalues -- 3.06169 3.07657 3.08373 3.09085 3.10161 Alpha virt. eigenvalues -- 3.11789 3.13065 3.13944 3.14571 3.15532 Alpha virt. eigenvalues -- 3.17248 3.18876 3.19646 3.20316 3.20660 Alpha virt. eigenvalues -- 3.22880 3.25759 3.26303 3.27416 3.29958 Alpha virt. eigenvalues -- 3.33592 3.35460 3.37045 3.39543 3.42967 Alpha virt. eigenvalues -- 3.43437 3.47463 3.50260 3.51960 3.53780 Alpha virt. eigenvalues -- 3.54615 3.55939 3.57247 3.58096 3.61429 Alpha virt. eigenvalues -- 3.63714 3.67474 3.68794 3.71330 3.74333 Alpha virt. eigenvalues -- 3.77303 3.78166 3.78923 3.81430 3.82143 Alpha virt. eigenvalues -- 3.82849 3.84489 3.84670 3.89111 3.90998 Alpha virt. eigenvalues -- 3.91894 3.92592 3.93861 3.95394 3.96642 Alpha virt. eigenvalues -- 3.97203 3.99246 4.00345 4.01657 4.03221 Alpha virt. eigenvalues -- 4.04973 4.06160 4.07926 4.10239 4.11142 Alpha virt. eigenvalues -- 4.12473 4.15686 4.16652 4.19491 4.20622 Alpha virt. eigenvalues -- 4.23840 4.27986 4.33617 4.47090 4.47868 Alpha virt. eigenvalues -- 4.58876 4.60812 4.66242 4.80348 4.81431 Alpha virt. eigenvalues -- 4.82551 4.85720 4.87816 5.07448 5.09554 Alpha virt. eigenvalues -- 5.23636 5.42920 5.49870 5.71447 6.32243 Alpha virt. eigenvalues -- 6.39097 6.43140 6.51967 6.70644 6.80216 Alpha virt. eigenvalues -- 8.06963 17.31449 17.52208 17.54778 23.55673 Alpha virt. eigenvalues -- 23.58839 23.75844 23.77321 23.86077 23.86581 Alpha virt. eigenvalues -- 23.89018 23.90032 23.92466 23.93072 23.93920 Alpha virt. eigenvalues -- 23.94161 23.97478 24.00772 24.01072 24.05999 Alpha virt. eigenvalues -- 24.08510 24.08595 24.09658 24.16209 24.16988 Alpha virt. eigenvalues -- 24.45139 35.48010 35.52672 35.66070 35.67697 Alpha virt. eigenvalues -- 35.88090 50.00680 66.78773 66.82813 189.25903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.803586 -0.005761 0.000016 0.000702 -0.056836 0.505685 2 F -0.005761 8.991804 -0.000829 -0.000187 0.013630 -0.000635 3 F 0.000016 -0.000829 9.166991 -0.000002 -0.000021 0.000000 4 O 0.000702 -0.000187 -0.000002 7.863551 0.033853 0.006949 5 N -0.056836 0.013630 -0.000021 0.033853 7.852501 -0.020071 6 N 0.505685 -0.000635 0.000000 0.006949 -0.020071 7.109420 7 N -0.013758 -0.003423 -0.000072 0.056118 0.233414 -0.006442 8 N -0.000138 0.000085 0.000029 -0.000652 0.034796 -0.000490 9 N 0.000030 0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.529132 -0.081197 0.002611 0.672938 -0.664306 -0.191171 11 C 0.228922 -0.051444 0.001433 -0.133353 -0.197476 -0.355359 12 C 0.513766 -0.114155 0.001007 -0.242167 -1.314034 0.117061 13 C -0.152194 -0.355202 -0.001566 -0.372063 0.032422 -0.059136 14 C 0.040553 0.008302 -0.000246 -0.031960 -0.055522 0.214250 15 C -3.782782 -0.002353 -0.000033 -0.170124 0.043614 -0.673315 16 C -0.103682 0.710028 -0.026343 -0.035195 0.596208 -0.045274 17 C 0.073767 0.064761 -0.062142 0.138988 0.456894 0.010127 18 C 3.797993 0.003992 0.000000 -0.036248 -0.001792 0.728260 19 C -0.071914 -0.079100 -0.226984 0.064670 0.052938 -0.005265 20 C 0.026777 0.005032 -0.214343 0.132751 -0.054968 0.005868 21 C 0.008747 -0.003559 -0.000598 -0.013663 -0.030338 0.005585 22 C -4.371064 -0.001791 -0.000001 -0.002908 -0.003740 -0.619157 23 C -0.009192 0.056144 0.583453 0.009538 0.106302 -0.001803 24 C 0.301239 0.000380 0.000000 -0.008851 -0.005092 -0.457540 25 C -0.002451 -0.000451 0.000093 0.003149 -0.185022 0.001703 26 C -0.682750 0.000099 -0.000000 -0.002311 -0.001896 -0.319254 27 C 0.939731 -0.000239 0.000000 0.003497 0.005773 0.621978 28 C -0.223853 0.000005 -0.000000 -0.000433 -0.000416 -0.066697 29 C 0.246099 -0.000022 0.000000 0.007690 0.003689 0.200199 30 C -0.020647 0.000001 -0.000000 0.000512 0.000350 0.009570 31 C -0.016052 0.000000 -0.000000 0.000053 0.000029 -0.001549 32 H -0.111538 0.001537 0.000042 0.016674 -0.007788 -0.017806 33 H -0.071782 0.000595 0.000006 0.009278 0.140510 -0.027895 34 H -0.075380 -0.024317 -0.000237 0.002057 -0.051501 -0.016008 35 H 0.014731 0.000199 0.000014 -0.006341 -0.002538 -0.011358 36 H -0.011700 0.001121 -0.000661 0.006014 0.008993 0.032189 37 H 0.017077 -0.000664 0.000002 -0.002240 -0.001299 -0.006606 38 H 0.000493 -0.000188 -0.000096 0.197101 -0.038568 -0.010423 39 H -0.000194 0.000974 0.000874 0.022280 0.003084 0.002717 40 H 0.001151 -0.014541 -0.017726 -0.000103 -0.001165 -0.000117 41 H -0.000159 0.000562 -0.023038 -0.000332 -0.002595 -0.000052 42 H 0.004289 -0.000095 -0.000096 0.000267 -0.108553 0.000166 43 H -0.134306 -0.000037 -0.000000 -0.000266 -0.000921 -0.009354 44 H -0.000027 0.000029 0.000002 -0.000978 0.000343 0.000098 45 H 0.043098 0.000000 -0.000000 0.000040 -0.000105 0.002507 46 H 0.015958 -0.000023 0.000000 0.001850 -0.001101 0.039079 47 H -0.002255 0.000000 0.000000 -0.000002 0.000003 -0.000127 48 H -0.000876 0.000000 -0.000000 -0.000122 -0.000039 -0.001549 7 8 9 10 11 12 1 S -0.013758 -0.000138 0.000030 -0.529132 0.228922 0.513766 2 F -0.003423 0.000085 0.000000 -0.081197 -0.051444 -0.114155 3 F -0.000072 0.000029 0.000000 0.002611 0.001433 0.001007 4 O 0.056118 -0.000652 -0.000000 0.672938 -0.133353 -0.242167 5 N 0.233414 0.034796 -0.000000 -0.664306 -0.197476 -1.314034 6 N -0.006442 -0.000490 -0.000009 -0.191171 -0.355359 0.117061 7 N 6.963106 -0.028917 -0.000000 -0.067880 -0.125792 -0.432888 8 N -0.028917 6.678786 -0.000000 0.002000 -0.002484 -0.020146 9 N -0.000000 -0.000000 6.996869 -0.000006 0.000032 0.000002 10 C -0.067880 0.002000 -0.000006 30.629125 -5.816844 -6.824248 11 C -0.125792 -0.002484 0.000032 -5.816844 14.174802 1.655458 12 C -0.432888 -0.020146 0.000002 -6.824248 1.655458 18.472069 13 C 0.195493 0.010044 -0.000000 5.486648 -5.206379 -3.204287 14 C -0.047767 0.001664 0.000003 1.113338 -1.003693 -0.421127 15 C -0.117160 0.006036 -0.000252 -7.379765 1.908022 2.146451 16 C 0.033603 0.003507 0.000000 -9.484324 0.561839 0.375479 17 C 0.280358 0.020937 -0.000000 1.822876 -1.254242 -3.443578 18 C 0.025727 -0.002915 -0.005577 -2.644154 1.179658 0.359271 19 C -0.005747 -0.015409 -0.000000 -0.719693 0.645862 0.033013 20 C 0.022065 0.011104 -0.000000 1.368657 0.362572 0.229355 21 C -0.121939 0.308468 0.000000 -0.338054 0.127523 -0.156676 22 C 0.014005 0.000278 0.000201 0.833693 -0.968518 -0.224776 23 C 0.039602 0.002893 0.000000 -1.538299 -0.317214 -0.549991 24 C 0.008168 -0.000301 0.050161 -0.143796 0.290438 -0.028865 25 C 0.315255 0.310114 -0.000000 0.110128 -0.017651 -0.197145 26 C 0.005186 -0.000097 0.016375 0.023367 0.007467 -0.037902 27 C -0.010842 0.000103 0.009433 -0.065563 -0.070180 0.105940 28 C 0.000496 -0.000008 -0.014383 0.027849 0.009802 -0.007803 29 C -0.003785 0.000058 0.038068 0.037113 -0.056988 0.011846 30 C -0.000121 -0.000000 0.929945 0.007338 -0.023490 0.002840 31 C 0.000018 0.000000 -0.770418 0.004450 -0.008327 -0.001399 32 H 0.010673 -0.000172 0.000001 -0.833378 0.746478 0.180900 33 H -0.002164 0.011631 0.000001 0.122546 -0.101324 0.023949 34 H 0.016878 0.003898 -0.000000 -0.023214 0.013183 0.287594 35 H 0.002645 -0.000008 0.000003 -0.010424 0.053130 0.005775 36 H 0.001916 -0.000073 0.000000 0.110235 -0.291672 -0.115971 37 H -0.002475 0.000017 -0.000001 -0.170138 0.017523 0.021733 38 H 0.018432 0.005685 0.000000 0.095687 -0.052689 -0.107728 39 H -0.015631 -0.000640 0.000000 -0.062195 0.055304 -0.003528 40 H -0.001716 0.000232 -0.000000 0.024336 -0.000345 0.006949 41 H -0.000580 0.000139 -0.000000 0.045349 0.007794 0.025032 42 H -0.000377 -0.055744 0.000000 -0.019808 0.004768 0.050863 43 H 0.000109 0.000008 0.000026 0.003411 -0.020492 -0.001613 44 H -0.064338 -0.066350 -0.000000 0.019588 0.001733 -0.012222 45 H 0.000048 -0.000003 -0.000707 0.004166 0.000676 -0.001337 46 H -0.001372 -0.000022 -0.001086 0.010021 -0.009261 0.001480 47 H -0.000003 0.000000 0.001826 -0.000158 0.000051 0.000077 48 H 0.000017 -0.000000 0.002844 0.000239 0.001224 -0.000417 13 14 15 16 17 18 1 S -0.152194 0.040553 -3.782782 -0.103682 0.073767 3.797993 2 F -0.355202 0.008302 -0.002353 0.710028 0.064761 0.003992 3 F -0.001566 -0.000246 -0.000033 -0.026343 -0.062142 0.000000 4 O -0.372063 -0.031960 -0.170124 -0.035195 0.138988 -0.036248 5 N 0.032422 -0.055522 0.043614 0.596208 0.456894 -0.001792 6 N -0.059136 0.214250 -0.673315 -0.045274 0.010127 0.728260 7 N 0.195493 -0.047767 -0.117160 0.033603 0.280358 0.025727 8 N 0.010044 0.001664 0.006036 0.003507 0.020937 -0.002915 9 N -0.000000 0.000003 -0.000252 0.000000 -0.000000 -0.005577 10 C 5.486648 1.113338 -7.379765 -9.484324 1.822876 -2.644154 11 C -5.206379 -1.003693 1.908022 0.561839 -1.254242 1.179658 12 C -3.204287 -0.421127 2.146451 0.375479 -3.443578 0.359271 13 C 22.316066 0.569058 -2.503740 -2.934337 0.021563 -0.854401 14 C 0.569058 7.541803 -0.837267 -0.583014 0.184536 -0.454876 15 C -2.503740 -0.837267 22.263628 2.176945 -1.630084 -7.106184 16 C -2.934337 -0.583014 2.176945 32.622797 -4.902247 0.388815 17 C 0.021563 0.184536 -1.630084 -4.902247 13.831002 -0.036307 18 C -0.854401 -0.454876 -7.106184 0.388815 -0.036307 16.968176 19 C -3.906228 -0.180705 0.299988 -11.375274 1.951193 0.065911 20 C -3.238751 0.098052 -0.022568 -4.241005 -0.416649 -0.001998 21 C -0.178681 -0.013825 0.053201 0.097894 -0.132138 0.046163 22 C 0.354678 -0.116352 2.771983 -0.001584 -0.057263 -7.053569 23 C -0.422953 -0.059095 0.040782 3.583457 -1.404929 0.003567 24 C -0.063728 -0.105313 -0.736926 -0.006061 0.005749 1.426023 25 C 0.086755 -0.000563 -0.019810 -0.027981 0.009326 0.004664 26 C -0.014759 -0.080252 -1.154518 0.006501 0.001294 -0.521427 27 C -0.002171 0.064275 -0.566739 -0.010705 0.013442 0.628689 28 C -0.001592 -0.012263 0.031625 -0.000605 0.000499 -0.195826 29 C 0.003759 0.037525 0.038793 -0.002224 0.008156 -0.277824 30 C 0.001389 -0.006741 -0.006901 -0.000780 0.000785 -0.448904 31 C 0.000297 -0.000649 0.064800 -0.000106 0.000222 0.298208 32 H -0.614362 -0.275610 0.284901 0.027177 -0.062327 0.280675 33 H 0.018810 -0.036784 -0.024373 0.032746 0.090602 -0.071843 34 H 0.069091 0.007443 0.178241 0.048713 -0.078478 -0.100187 35 H -0.056648 0.369984 -0.025630 0.003328 0.014374 0.031378 36 H 0.195314 0.509722 -0.152938 0.059062 0.065308 0.010255 37 H -0.038346 0.429546 0.125789 -0.000219 -0.024557 -0.021128 38 H 0.069343 0.022816 0.053663 0.012679 0.013509 -0.044319 39 H -0.108957 0.001025 0.020458 0.049890 0.349663 0.005939 40 H 0.053946 0.006479 -0.009242 -0.276713 0.046819 -0.000837 41 H 0.002619 0.000123 0.005007 -0.011892 0.003202 -0.000220 42 H -0.019052 -0.000787 -0.001113 0.014407 -0.005343 0.003723 43 H 0.004749 0.002971 0.156020 0.000063 -0.001832 -0.181988 44 H 0.001145 0.000541 -0.000303 -0.002345 -0.003729 0.000327 45 H 0.000026 -0.000495 -0.046562 0.000029 0.000130 0.010062 46 H -0.006711 -0.000903 -0.008501 -0.006100 0.006010 -0.038680 47 H 0.000003 0.000029 0.003184 -0.000000 -0.000005 -0.007843 48 H 0.000138 0.000830 -0.003207 0.000099 -0.000256 0.001739 19 20 21 22 23 24 1 S -0.071914 0.026777 0.008747 -4.371064 -0.009192 0.301239 2 F -0.079100 0.005032 -0.003559 -0.001791 0.056144 0.000380 3 F -0.226984 -0.214343 -0.000598 -0.000001 0.583453 0.000000 4 O 0.064670 0.132751 -0.013663 -0.002908 0.009538 -0.008851 5 N 0.052938 -0.054968 -0.030338 -0.003740 0.106302 -0.005092 6 N -0.005265 0.005868 0.005585 -0.619157 -0.001803 -0.457540 7 N -0.005747 0.022065 -0.121939 0.014005 0.039602 0.008168 8 N -0.015409 0.011104 0.308468 0.000278 0.002893 -0.000301 9 N -0.000000 -0.000000 0.000000 0.000201 0.000000 0.050161 10 C -0.719693 1.368657 -0.338054 0.833693 -1.538299 -0.143796 11 C 0.645862 0.362572 0.127523 -0.968518 -0.317214 0.290438 12 C 0.033013 0.229355 -0.156676 -0.224776 -0.549991 -0.028865 13 C -3.906228 -3.238751 -0.178681 0.354678 -0.422953 -0.063728 14 C -0.180705 0.098052 -0.013825 -0.116352 -0.059095 -0.105313 15 C 0.299988 -0.022568 0.053201 2.771983 0.040782 -0.736926 16 C -11.375274 -4.241005 0.097894 -0.001584 3.583457 -0.006061 17 C 1.951193 -0.416649 -0.132138 -0.057263 -1.404929 0.005749 18 C 0.065911 -0.001998 0.046163 -7.053569 0.003567 1.426023 19 C 20.931969 0.018224 0.126004 -0.033597 -2.968817 0.002506 20 C 0.018224 12.791584 -0.034018 -0.012003 -1.016566 -0.000810 21 C 0.126004 -0.034018 5.874392 -0.020829 0.025527 0.000277 22 C -0.033597 -0.012003 -0.020829 17.352269 0.003377 -1.047879 23 C -2.968817 -1.016566 0.025527 0.003377 11.067542 -0.000282 24 C 0.002506 -0.000810 0.000277 -1.047879 -0.000282 10.884170 25 C 0.009298 -0.036800 -0.075500 0.003249 0.016129 0.001730 26 C 0.000418 -0.000453 0.000053 2.040078 0.000112 0.584260 27 C -0.000205 0.004850 0.003349 -2.550851 -0.000455 0.542150 28 C -0.000030 -0.000008 -0.000141 -0.397708 0.000006 -2.179431 29 C 0.000424 0.000954 0.000188 -0.251841 -0.000117 -2.626371 30 C -0.000063 0.000112 -0.000076 -0.092316 0.000001 0.585564 31 C -0.000000 0.000012 -0.000028 -0.042585 -0.000000 -2.278979 32 H 0.398510 0.035076 -0.001879 -0.004126 -0.006536 0.028547 33 H -0.017988 0.008548 -0.025803 0.045149 0.013264 0.018197 34 H -0.036873 -0.000856 0.007556 0.048699 -0.001912 0.000009 35 H -0.005453 0.003214 -0.000195 -0.002929 0.001296 0.013770 36 H -0.043450 -0.055025 -0.001899 -0.001548 0.045341 -0.001486 37 H 0.015122 0.002330 0.000750 -0.013103 -0.005339 -0.004760 38 H -0.024000 0.039470 0.000885 0.007171 0.013580 -0.009042 39 H 0.106069 -0.141234 0.008745 -0.001245 0.023346 -0.000970 40 H 0.771665 -0.045608 -0.001104 -0.000364 -0.293080 -0.000030 41 H -0.084019 0.552149 -0.000131 0.000089 -0.229140 0.000008 42 H 0.007089 -0.001252 0.440467 -0.001792 0.005287 -0.000246 43 H -0.000616 -0.000153 -0.000708 0.573355 0.000067 -0.031726 44 H 0.000327 -0.002399 0.025860 -0.000028 -0.000128 0.000153 45 H 0.000014 -0.000007 0.000030 -0.071014 -0.000002 -0.030486 46 H -0.000035 0.001442 0.000107 0.006806 -0.000073 -0.212053 47 H 0.000000 -0.000000 -0.000001 0.022268 -0.000000 0.051804 48 H 0.000006 -0.000054 -0.000001 0.001385 -0.000001 0.088298 25 26 27 28 29 30 1 S -0.002451 -0.682750 0.939731 -0.223853 0.246099 -0.020647 2 F -0.000451 0.000099 -0.000239 0.000005 -0.000022 0.000001 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 O 0.003149 -0.002311 0.003497 -0.000433 0.007690 0.000512 5 N -0.185022 -0.001896 0.005773 -0.000416 0.003689 0.000350 6 N 0.001703 -0.319254 0.621978 -0.066697 0.200199 0.009570 7 N 0.315255 0.005186 -0.010842 0.000496 -0.003785 -0.000121 8 N 0.310114 -0.000097 0.000103 -0.000008 0.000058 -0.000000 9 N -0.000000 0.016375 0.009433 -0.014383 0.038068 0.929945 10 C 0.110128 0.023367 -0.065563 0.027849 0.037113 0.007338 11 C -0.017651 0.007467 -0.070180 0.009802 -0.056988 -0.023490 12 C -0.197145 -0.037902 0.105940 -0.007803 0.011846 0.002840 13 C 0.086755 -0.014759 -0.002171 -0.001592 0.003759 0.001389 14 C -0.000563 -0.080252 0.064275 -0.012263 0.037525 -0.006741 15 C -0.019810 -1.154518 -0.566739 0.031625 0.038793 -0.006901 16 C -0.027981 0.006501 -0.010705 -0.000605 -0.002224 -0.000780 17 C 0.009326 0.001294 0.013442 0.000499 0.008156 0.000785 18 C 0.004664 -0.521427 0.628689 -0.195826 -0.277824 -0.448904 19 C 0.009298 0.000418 -0.000205 -0.000030 0.000424 -0.000063 20 C -0.036800 -0.000453 0.004850 -0.000008 0.000954 0.000112 21 C -0.075500 0.000053 0.003349 -0.000141 0.000188 -0.000076 22 C 0.003249 2.040078 -2.550851 -0.397708 -0.251841 -0.092316 23 C 0.016129 0.000112 -0.000455 0.000006 -0.000117 0.000001 24 C 0.001730 0.584260 0.542150 -2.179431 -2.626371 0.585564 25 C 5.350872 0.000678 -0.001997 0.000085 -0.000721 -0.000044 26 C 0.000678 9.055560 -1.813249 0.879081 -1.010601 -0.013097 27 C -0.001997 -1.813249 9.646231 -0.251566 -0.589833 -0.360881 28 C 0.000085 0.879081 -0.251566 10.663060 -2.558780 -0.119852 29 C -0.000721 -1.010601 -0.589833 -2.558780 12.926998 0.687346 30 C -0.000044 -0.013097 -0.360881 -0.119852 0.687346 14.633197 31 C 0.000008 -0.867903 -0.397900 0.825352 -0.554304 -11.753676 32 H -0.001895 0.028867 -0.042269 0.001863 -0.010691 -0.002459 33 H -0.006230 0.007633 -0.029899 0.002959 -0.013204 0.001039 34 H -0.011894 -0.003580 -0.002838 -0.000225 -0.000756 0.000103 35 H -0.000039 0.006743 -0.007099 0.001395 -0.015397 0.000119 36 H 0.000966 0.000022 0.001593 -0.000194 0.000536 -0.000157 37 H -0.000134 -0.003197 0.011540 -0.000419 0.005197 0.001007 38 H -0.011129 -0.002394 0.003620 -0.000374 0.000906 0.001145 39 H 0.002531 -0.000022 0.001106 -0.000050 0.000926 -0.000016 40 H 0.000044 -0.000026 0.000058 -0.000001 0.000011 0.000000 41 H -0.002217 -0.000003 -0.000002 -0.000000 -0.000002 0.000001 42 H 0.026694 0.000003 0.000086 -0.000017 0.000014 -0.000019 43 H 0.000044 -0.003028 -0.065189 -0.027255 -0.009340 -0.004340 44 H 0.436273 0.000019 -0.000097 0.000008 -0.000094 -0.000006 45 H 0.000006 0.392499 0.010962 0.094225 -0.043932 -0.031340 46 H 0.000104 -0.033480 0.425159 -0.042532 0.221796 -0.059302 47 H 0.000000 -0.008402 0.012406 0.239260 0.078762 0.026618 48 H 0.000004 0.029413 0.018151 0.059162 0.216394 -0.001497 31 32 33 34 35 36 1 S -0.016052 -0.111538 -0.071782 -0.075380 0.014731 -0.011700 2 F 0.000000 0.001537 0.000595 -0.024317 0.000199 0.001121 3 F -0.000000 0.000042 0.000006 -0.000237 0.000014 -0.000661 4 O 0.000053 0.016674 0.009278 0.002057 -0.006341 0.006014 5 N 0.000029 -0.007788 0.140510 -0.051501 -0.002538 0.008993 6 N -0.001549 -0.017806 -0.027895 -0.016008 -0.011358 0.032189 7 N 0.000018 0.010673 -0.002164 0.016878 0.002645 0.001916 8 N 0.000000 -0.000172 0.011631 0.003898 -0.000008 -0.000073 9 N -0.770418 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004450 -0.833378 0.122546 -0.023214 -0.010424 0.110235 11 C -0.008327 0.746478 -0.101324 0.013183 0.053130 -0.291672 12 C -0.001399 0.180900 0.023949 0.287594 0.005775 -0.115971 13 C 0.000297 -0.614362 0.018810 0.069091 -0.056648 0.195314 14 C -0.000649 -0.275610 -0.036784 0.007443 0.369984 0.509722 15 C 0.064800 0.284901 -0.024373 0.178241 -0.025630 -0.152938 16 C -0.000106 0.027177 0.032746 0.048713 0.003328 0.059062 17 C 0.000222 -0.062327 0.090602 -0.078478 0.014374 0.065308 18 C 0.298208 0.280675 -0.071843 -0.100187 0.031378 0.010255 19 C -0.000000 0.398510 -0.017988 -0.036873 -0.005453 -0.043450 20 C 0.000012 0.035076 0.008548 -0.000856 0.003214 -0.055025 21 C -0.000028 -0.001879 -0.025803 0.007556 -0.000195 -0.001899 22 C -0.042585 -0.004126 0.045149 0.048699 -0.002929 -0.001548 23 C -0.000000 -0.006536 0.013264 -0.001912 0.001296 0.045341 24 C -2.278979 0.028547 0.018197 0.000009 0.013770 -0.001486 25 C 0.000008 -0.001895 -0.006230 -0.011894 -0.000039 0.000966 26 C -0.867903 0.028867 0.007633 -0.003580 0.006743 0.000022 27 C -0.397900 -0.042269 -0.029899 -0.002838 -0.007099 0.001593 28 C 0.825352 0.001863 0.002959 -0.000225 0.001395 -0.000194 29 C -0.554304 -0.010691 -0.013204 -0.000756 -0.015397 0.000536 30 C -11.753676 -0.002459 0.001039 0.000103 0.000119 -0.000157 31 C 23.471255 -0.000353 0.000052 0.000056 -0.000603 -0.000042 32 H -0.000353 0.758721 -0.010415 -0.012693 0.008203 -0.030838 33 H 0.000052 -0.010415 0.613507 -0.043609 -0.000285 0.005127 34 H 0.000056 -0.012693 -0.043609 0.555084 -0.000667 -0.001491 35 H -0.000603 0.008203 -0.000285 -0.000667 0.490061 -0.033139 36 H -0.000042 -0.030838 0.005127 -0.001491 -0.033139 0.587849 37 H 0.000267 -0.011982 -0.002668 0.001300 -0.026652 -0.040779 38 H 0.000094 -0.008189 0.000641 0.005326 0.003836 -0.003684 39 H -0.000001 -0.000439 0.002692 -0.002731 -0.003995 0.002077 40 H 0.000000 -0.003035 -0.000064 -0.000278 -0.000030 -0.000954 41 H 0.000000 0.001790 -0.000434 0.001140 0.000493 -0.003165 42 H -0.000003 0.002045 -0.002079 -0.017316 0.000031 -0.000358 43 H -0.000448 0.000080 -0.001898 0.002589 -0.000249 0.000194 44 H 0.000001 -0.000197 -0.000366 0.000408 -0.000018 0.000045 45 H 0.049508 0.000251 -0.000943 -0.000329 0.000186 -0.000054 46 H 0.064357 -0.001759 -0.005048 -0.000267 -0.004711 -0.000613 47 H -0.128152 0.000019 0.000035 0.000011 -0.000039 0.000002 48 H -0.125249 0.000108 -0.000007 0.000006 0.000459 0.000055 37 38 39 40 41 42 1 S 0.017077 0.000493 -0.000194 0.001151 -0.000159 0.004289 2 F -0.000664 -0.000188 0.000974 -0.014541 0.000562 -0.000095 3 F 0.000002 -0.000096 0.000874 -0.017726 -0.023038 -0.000096 4 O -0.002240 0.197101 0.022280 -0.000103 -0.000332 0.000267 5 N -0.001299 -0.038568 0.003084 -0.001165 -0.002595 -0.108553 6 N -0.006606 -0.010423 0.002717 -0.000117 -0.000052 0.000166 7 N -0.002475 0.018432 -0.015631 -0.001716 -0.000580 -0.000377 8 N 0.000017 0.005685 -0.000640 0.000232 0.000139 -0.055744 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.170138 0.095687 -0.062195 0.024336 0.045349 -0.019808 11 C 0.017523 -0.052689 0.055304 -0.000345 0.007794 0.004768 12 C 0.021733 -0.107728 -0.003528 0.006949 0.025032 0.050863 13 C -0.038346 0.069343 -0.108957 0.053946 0.002619 -0.019052 14 C 0.429546 0.022816 0.001025 0.006479 0.000123 -0.000787 15 C 0.125789 0.053663 0.020458 -0.009242 0.005007 -0.001113 16 C -0.000219 0.012679 0.049890 -0.276713 -0.011892 0.014407 17 C -0.024557 0.013509 0.349663 0.046819 0.003202 -0.005343 18 C -0.021128 -0.044319 0.005939 -0.000837 -0.000220 0.003723 19 C 0.015122 -0.024000 0.106069 0.771665 -0.084019 0.007089 20 C 0.002330 0.039470 -0.141234 -0.045608 0.552149 -0.001252 21 C 0.000750 0.000885 0.008745 -0.001104 -0.000131 0.440467 22 C -0.013103 0.007171 -0.001245 -0.000364 0.000089 -0.001792 23 C -0.005339 0.013580 0.023346 -0.293080 -0.229140 0.005287 24 C -0.004760 -0.009042 -0.000970 -0.000030 0.000008 -0.000246 25 C -0.000134 -0.011129 0.002531 0.000044 -0.002217 0.026694 26 C -0.003197 -0.002394 -0.000022 -0.000026 -0.000003 0.000003 27 C 0.011540 0.003620 0.001106 0.000058 -0.000002 0.000086 28 C -0.000419 -0.000374 -0.000050 -0.000001 -0.000000 -0.000017 29 C 0.005197 0.000906 0.000926 0.000011 -0.000002 0.000014 30 C 0.001007 0.001145 -0.000016 0.000000 0.000001 -0.000019 31 C 0.000267 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011982 -0.008189 -0.000439 -0.003035 0.001790 0.002045 33 H -0.002668 0.000641 0.002692 -0.000064 -0.000434 -0.002079 34 H 0.001300 0.005326 -0.002731 -0.000278 0.001140 -0.017316 35 H -0.026652 0.003836 -0.003995 -0.000030 0.000493 0.000031 36 H -0.040779 -0.003684 0.002077 -0.000954 -0.003165 -0.000358 37 H 0.552714 -0.001155 0.001305 0.000230 0.000153 -0.000039 38 H -0.001155 0.428511 -0.009229 -0.000001 0.000774 0.000561 39 H 0.001305 -0.009229 0.490266 0.002223 -0.018650 0.000643 40 H 0.000230 -0.000001 0.002223 0.487314 -0.001912 -0.000358 41 H 0.000153 0.000774 -0.018650 -0.001912 0.486351 -0.000310 42 H -0.000039 0.000561 0.000643 -0.000358 -0.000310 0.468618 43 H -0.000973 0.000007 -0.000026 -0.000012 0.000001 -0.000043 44 H 0.000018 -0.001089 0.000068 0.000011 -0.000099 0.000243 45 H 0.000223 0.000035 0.000008 0.000000 -0.000000 0.000008 46 H 0.002124 -0.004503 0.000488 -0.000001 -0.000030 0.000032 47 H -0.000020 -0.000018 0.000000 0.000000 0.000000 -0.000000 48 H -0.000118 0.000134 -0.000008 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.134306 -0.000027 0.043098 0.015958 -0.002255 -0.000876 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000266 -0.000978 0.000040 0.001850 -0.000002 -0.000122 5 N -0.000921 0.000343 -0.000105 -0.001101 0.000003 -0.000039 6 N -0.009354 0.000098 0.002507 0.039079 -0.000127 -0.001549 7 N 0.000109 -0.064338 0.000048 -0.001372 -0.000003 0.000017 8 N 0.000008 -0.066350 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000707 -0.001086 0.001826 0.002844 10 C 0.003411 0.019588 0.004166 0.010021 -0.000158 0.000239 11 C -0.020492 0.001733 0.000676 -0.009261 0.000051 0.001224 12 C -0.001613 -0.012222 -0.001337 0.001480 0.000077 -0.000417 13 C 0.004749 0.001145 0.000026 -0.006711 0.000003 0.000138 14 C 0.002971 0.000541 -0.000495 -0.000903 0.000029 0.000830 15 C 0.156020 -0.000303 -0.046562 -0.008501 0.003184 -0.003207 16 C 0.000063 -0.002345 0.000029 -0.006100 -0.000000 0.000099 17 C -0.001832 -0.003729 0.000130 0.006010 -0.000005 -0.000256 18 C -0.181988 0.000327 0.010062 -0.038680 -0.007843 0.001739 19 C -0.000616 0.000327 0.000014 -0.000035 0.000000 0.000006 20 C -0.000153 -0.002399 -0.000007 0.001442 -0.000000 -0.000054 21 C -0.000708 0.025860 0.000030 0.000107 -0.000001 -0.000001 22 C 0.573355 -0.000028 -0.071014 0.006806 0.022268 0.001385 23 C 0.000067 -0.000128 -0.000002 -0.000073 -0.000000 -0.000001 24 C -0.031726 0.000153 -0.030486 -0.212053 0.051804 0.088298 25 C 0.000044 0.436273 0.000006 0.000104 0.000000 0.000004 26 C -0.003028 0.000019 0.392499 -0.033480 -0.008402 0.029413 27 C -0.065189 -0.000097 0.010962 0.425159 0.012406 0.018151 28 C -0.027255 0.000008 0.094225 -0.042532 0.239260 0.059162 29 C -0.009340 -0.000094 -0.043932 0.221796 0.078762 0.216394 30 C -0.004340 -0.000006 -0.031340 -0.059302 0.026618 -0.001497 31 C -0.000448 0.000001 0.049508 0.064357 -0.128152 -0.125249 32 H 0.000080 -0.000197 0.000251 -0.001759 0.000019 0.000108 33 H -0.001898 -0.000366 -0.000943 -0.005048 0.000035 -0.000007 34 H 0.002589 0.000408 -0.000329 -0.000267 0.000011 0.000006 35 H -0.000249 -0.000018 0.000186 -0.004711 -0.000039 0.000459 36 H 0.000194 0.000045 -0.000054 -0.000613 0.000002 0.000055 37 H -0.000973 0.000018 0.000223 0.002124 -0.000020 -0.000118 38 H 0.000007 -0.001089 0.000035 -0.004503 -0.000018 0.000134 39 H -0.000026 0.000068 0.000008 0.000488 0.000000 -0.000008 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000099 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000043 0.000243 0.000008 0.000032 -0.000000 0.000000 43 H 0.423809 -0.000001 -0.022949 0.000890 0.004816 -0.000200 44 H -0.000001 0.462469 -0.000000 0.000010 0.000000 0.000001 45 H -0.022949 -0.000000 0.571801 -0.006687 -0.033443 0.003673 46 H 0.000890 0.000010 -0.006687 0.536629 0.003826 -0.031779 47 H 0.004816 0.000000 -0.033443 0.003826 0.498242 -0.004214 48 H -0.000200 0.000001 0.003673 -0.031779 -0.004214 0.501626 Mulliken charges: 1 1 S -0.133989 2 F -0.119065 3 F -0.181539 4 O -0.190014 5 N 0.188357 6 N 0.311052 7 N -0.168141 8 N -0.217943 9 N -0.253378 10 C 1.030041 11 C 0.029521 12 C -1.163908 13 C 0.822891 14 C -0.899059 15 C 0.309259 16 C -1.327255 17 C 0.030017 18 C -0.160169 19 C 0.300246 20 C -0.182670 21 C -0.009984 22 C -0.112252 23 C -0.814690 24 C 1.097421 25 C -0.090226 26 C -0.511128 27 C -0.233352 28 C -0.734270 29 C -0.746621 30 C 2.057744 31 C -1.830314 32 H 0.259600 33 H 0.327592 34 H 0.258251 35 H 0.189082 36 H 0.147952 37 H 0.173043 38 H 0.332712 39 H 0.215060 40 H 0.267897 41 H 0.246207 42 H 0.204496 43 H 0.346751 44 H 0.205095 45 H 0.106185 46 H 0.138465 47 H 0.241437 48 H 0.243591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133989 2 F -0.119065 3 F -0.181539 4 O 0.142698 5 N 0.188357 6 N 0.311052 7 N -0.168141 8 N -0.217943 9 N -0.253378 10 C 1.030041 11 C 0.289122 12 C -0.578065 13 C 0.822891 14 C -0.388981 15 C 0.309259 16 C -1.327255 17 C 0.245077 18 C -0.160169 19 C 0.568143 20 C 0.063537 21 C 0.194512 22 C 0.234499 23 C -0.814690 24 C 1.097421 25 C 0.114869 26 C -0.404943 27 C -0.094887 28 C -0.492833 29 C -0.503029 30 C 2.057744 31 C -1.830314 APT charges: 1 1 S -0.200732 2 F -0.730610 3 F -0.787177 4 O -0.923018 5 N -0.366931 6 N -0.692419 7 N -0.459640 8 N -0.657282 9 N -0.721603 10 C 0.720960 11 C 0.078483 12 C 0.329818 13 C -0.247377 14 C 0.007406 15 C 0.497045 16 C 0.792971 17 C 0.029099 18 C 0.066556 19 C -0.278721 20 C -0.212296 21 C 0.427803 22 C -0.025141 23 C 0.902250 24 C 0.461188 25 C 0.346351 26 C -0.258712 27 C -0.282696 28 C 0.100330 29 C 0.125008 30 C -0.223146 31 C 0.643308 32 H 0.005439 33 H -0.014303 34 H 0.055148 35 H 0.022273 36 H -0.012601 37 H -0.014433 38 H 0.509307 39 H 0.117232 40 H 0.119795 41 H 0.088205 42 H 0.124575 43 H 0.127990 44 H 0.091674 45 H 0.068899 46 H 0.108943 47 H 0.071569 48 H 0.069213 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.200732 2 F -0.730610 3 F -0.787177 4 O -0.413711 5 N -0.366931 6 N -0.692419 7 N -0.459640 8 N -0.657282 9 N -0.721603 10 C 0.720960 11 C 0.083922 12 C 0.370663 13 C -0.247377 14 C 0.002645 15 C 0.497045 16 C 0.792971 17 C 0.146331 18 C 0.066556 19 C -0.158926 20 C -0.124091 21 C 0.552378 22 C 0.102849 23 C 0.902250 24 C 0.461188 25 C 0.438025 26 C -0.189813 27 C -0.173753 28 C 0.171899 29 C 0.194221 30 C -0.223146 31 C 0.643308 Electronic spatial extent (au): = 17701.3497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4043 Y= -3.7428 Z= 5.8186 Tot= 8.7790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.1713 YY= -196.9558 ZZ= -170.7971 XY= -5.6063 XZ= 27.7390 YZ= -6.8799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5299 YY= 15.6856 ZZ= 41.8443 XY= -5.6063 XZ= 27.7390 YZ= -6.8799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -654.2009 YYY= -2.9385 ZZZ= -34.4219 XYY= 20.6927 XXY= -144.3623 XXZ= 250.4786 XZZ= -25.5371 YZZ= 14.3923 YYZ= -39.3502 XYZ= 29.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28063.9303 YYYY= -3247.6202 ZZZZ= -1987.6655 XXXY= -839.6920 XXXZ= 1755.6248 YYYX= 409.3323 YYYZ= -20.2249 ZZZX= 55.5794 ZZZY= 119.9363 XXYY= -4145.6319 XXZZ= -3567.8939 YYZZ= -863.5427 XXYZ= 52.0955 YYXZ= 73.8488 ZZXY= -53.1100 N-N= 3.072923051890D+03 E-N=-1.035364923855D+04 KE= 1.789677349824D+03 Exact polarizability: 564.452 47.684 314.962 -46.866 -54.623 430.859 Approx polarizability: 609.786 54.051 350.084 -58.324 -75.362 534.078 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2629 -3.2494 -0.0007 0.0013 0.0017 3.2687 Low frequencies --- 6.8549 12.5759 24.0878 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 72.7210219 223.6192668 91.8429792 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 -- -12.9284 12.3954 23.8823 Red. masses -- 3.6972 9.7177 7.8926 Frc consts -- 0.0004 0.0009 0.0027 IR Inten -- 0.0417 0.7910 0.6326 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.04 -0.02 0.02 0.18 0.05 -0.03 0.03 -0.10 2 9 0.00 -0.01 -0.01 -0.04 -0.06 -0.04 0.11 0.01 0.02 3 9 -0.00 0.02 0.00 0.07 -0.10 -0.18 -0.06 -0.06 0.21 4 8 -0.00 0.01 -0.00 0.02 0.11 0.09 -0.07 0.05 -0.12 5 7 0.00 -0.00 0.02 -0.12 0.01 0.10 -0.03 0.01 -0.05 6 7 -0.00 0.01 -0.01 0.03 0.05 0.02 0.03 0.05 -0.08 7 7 0.00 0.01 0.02 -0.12 0.05 0.13 -0.14 0.02 -0.07 8 7 0.01 -0.00 0.03 -0.19 -0.04 0.12 -0.10 -0.04 0.04 9 7 0.00 -0.01 -0.00 0.07 -0.27 -0.13 0.16 -0.14 0.18 10 6 0.00 0.00 -0.00 -0.01 0.06 0.05 -0.01 0.03 -0.09 11 6 -0.00 -0.00 -0.02 0.02 0.07 0.04 0.02 0.04 -0.13 12 6 0.00 -0.01 0.00 -0.08 0.03 0.09 0.03 0.03 -0.09 13 6 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 14 6 0.00 0.01 -0.03 0.04 0.08 0.03 0.05 0.09 -0.17 15 6 -0.00 -0.01 -0.01 0.02 0.09 0.03 0.01 0.05 -0.11 16 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.04 -0.00 0.04 17 6 -0.00 0.02 0.00 0.05 0.04 -0.02 -0.10 -0.00 0.01 18 6 -0.00 0.00 -0.00 0.03 0.07 0.01 0.01 0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.08 -0.11 0.03 -0.02 0.11 20 6 -0.01 0.02 0.00 0.07 -0.00 -0.08 -0.11 -0.03 0.09 21 6 0.01 -0.01 0.02 -0.16 -0.05 0.10 -0.01 -0.02 0.02 22 6 -0.00 -0.03 -0.01 0.02 0.15 0.03 -0.03 0.03 -0.06 23 6 -0.00 0.01 0.00 0.05 -0.06 -0.12 -0.05 -0.04 0.14 24 6 -0.00 0.01 0.00 0.03 0.01 -0.01 0.03 0.02 -0.00 25 6 0.00 0.00 0.03 -0.17 0.02 0.14 -0.17 -0.01 -0.02 26 6 -0.04 0.24 0.07 0.04 -0.01 -0.03 0.01 -0.02 0.04 27 6 0.04 -0.21 -0.06 0.04 -0.04 -0.03 0.09 0.03 0.01 28 6 -0.04 0.23 0.07 0.05 -0.08 -0.05 0.04 -0.06 0.08 29 6 0.04 -0.22 -0.06 0.04 -0.11 -0.06 0.12 -0.01 0.05 30 6 0.00 0.00 0.00 0.05 -0.13 -0.07 0.10 -0.05 0.09 31 6 0.00 -0.00 -0.00 0.06 -0.20 -0.10 0.13 -0.10 0.14 32 1 -0.00 -0.01 -0.02 0.03 0.05 0.03 0.03 -0.00 -0.15 33 1 0.00 -0.01 0.00 -0.09 0.07 0.12 0.03 0.07 -0.16 34 1 0.01 -0.01 0.00 -0.09 -0.01 0.06 0.10 0.02 -0.07 35 1 0.00 0.02 -0.02 0.02 0.11 0.03 0.06 0.12 -0.14 36 1 0.00 0.02 -0.03 0.05 0.05 0.04 0.06 0.09 -0.19 37 1 -0.00 0.01 -0.04 0.08 0.09 0.02 0.06 0.08 -0.19 38 1 -0.00 0.01 0.01 -0.02 0.10 0.10 -0.11 0.04 -0.11 39 1 -0.01 0.02 0.00 0.07 0.08 0.01 -0.14 0.01 -0.02 40 1 0.00 -0.00 -0.00 -0.00 -0.13 -0.14 0.07 -0.03 0.15 41 1 -0.01 0.03 0.00 0.11 0.01 -0.09 -0.17 -0.03 0.11 42 1 0.01 -0.02 0.02 -0.16 -0.09 0.08 0.06 -0.04 0.04 43 1 -0.00 -0.06 -0.01 0.02 0.18 0.03 -0.05 0.02 -0.04 44 1 0.00 0.01 0.04 -0.18 0.04 0.16 -0.25 -0.01 -0.02 45 1 -0.08 0.44 0.13 0.04 0.02 -0.02 -0.04 -0.03 0.03 46 1 0.07 -0.39 -0.11 0.03 -0.02 -0.02 0.11 0.06 -0.03 47 1 -0.08 0.41 0.12 0.06 -0.09 -0.06 0.01 -0.09 0.11 48 1 0.07 -0.40 -0.12 0.05 -0.14 -0.07 0.17 -0.00 0.05 4 5 6 A A A Frequencies -- 36.0551 40.5205 47.5099 Red. masses -- 9.8216 7.3867 7.5297 Frc consts -- 0.0075 0.0071 0.0100 IR Inten -- 0.1949 2.3900 0.3406 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.04 -0.14 -0.01 -0.07 0.22 0.02 2 9 0.03 -0.10 -0.03 -0.05 0.32 0.06 -0.02 0.09 -0.01 3 9 -0.05 0.40 0.05 0.06 -0.03 -0.05 -0.01 0.05 -0.02 4 8 0.06 -0.08 0.01 0.04 0.02 0.00 0.01 -0.08 -0.05 5 7 -0.05 -0.09 -0.02 -0.03 0.02 0.01 0.04 -0.08 0.02 6 7 0.04 -0.06 0.01 0.01 0.02 0.02 0.01 -0.14 -0.06 7 7 -0.10 -0.10 -0.04 -0.19 -0.01 -0.06 -0.10 -0.10 -0.03 8 7 -0.22 -0.22 -0.11 -0.13 -0.06 0.06 0.18 0.01 0.25 9 7 0.01 0.05 -0.02 -0.02 0.06 -0.01 -0.03 0.09 0.05 10 6 0.05 -0.07 0.01 0.03 0.04 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.06 0.03 0.00 0.04 0.03 -0.00 -0.08 -0.05 12 6 0.02 -0.05 -0.00 0.05 0.06 -0.01 0.06 -0.08 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.05 -0.00 0.01 -0.04 -0.04 14 6 0.05 -0.08 0.05 -0.02 0.01 0.05 0.00 -0.08 -0.05 15 6 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.06 -0.04 16 6 0.02 -0.01 -0.01 -0.00 0.18 0.02 -0.01 0.04 -0.02 17 6 0.04 0.06 0.01 0.08 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.01 0.02 0.03 -0.07 -0.00 -0.02 0.00 -0.02 19 6 -0.01 0.13 0.00 0.00 0.16 0.01 -0.02 0.07 -0.01 20 6 0.01 0.19 0.03 0.09 -0.14 -0.06 0.02 -0.08 -0.05 21 6 -0.13 -0.17 -0.06 0.00 -0.01 0.08 0.21 -0.01 0.19 22 6 0.04 0.06 0.03 0.05 -0.17 -0.02 -0.07 0.21 0.02 23 6 -0.02 0.24 0.03 0.05 -0.00 -0.03 -0.00 0.01 -0.03 24 6 0.04 -0.01 0.01 0.02 -0.05 -0.00 -0.02 -0.03 -0.02 25 6 -0.20 -0.18 -0.09 -0.24 -0.06 -0.02 -0.01 -0.04 0.11 26 6 0.04 0.00 -0.00 0.02 -0.04 -0.01 -0.02 -0.02 -0.01 27 6 0.02 -0.01 0.00 0.01 -0.04 -0.00 -0.01 -0.05 -0.03 28 6 0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.00 0.00 29 6 0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.01 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 31 6 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.02 0.05 0.03 32 1 0.04 -0.05 0.04 -0.01 0.07 0.04 -0.01 -0.08 -0.06 33 1 0.01 -0.00 -0.02 0.05 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.05 -0.06 0.01 0.12 0.06 0.02 0.12 -0.09 -0.03 35 1 0.05 -0.10 0.04 -0.02 -0.02 0.04 0.01 -0.08 -0.05 36 1 0.05 -0.08 0.05 -0.03 0.01 0.06 0.01 -0.07 -0.06 37 1 0.04 -0.08 0.06 -0.04 0.01 0.07 -0.00 -0.08 -0.05 38 1 0.03 -0.09 -0.02 -0.04 0.01 -0.06 -0.04 -0.09 -0.08 39 1 0.05 0.04 0.01 0.11 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.15 0.00 -0.03 0.26 0.03 -0.03 0.14 0.00 41 1 0.00 0.28 0.04 0.13 -0.27 -0.10 0.03 -0.13 -0.06 42 1 -0.11 -0.18 -0.06 0.12 0.01 0.14 0.35 0.02 0.26 43 1 0.03 0.12 0.04 0.07 -0.25 -0.04 -0.10 0.36 0.06 44 1 -0.26 -0.20 -0.11 -0.37 -0.09 -0.06 -0.09 -0.05 0.10 45 1 0.05 -0.00 -0.00 0.03 -0.04 -0.01 -0.03 -0.03 -0.02 46 1 0.02 -0.02 0.01 0.01 -0.05 0.00 0.00 -0.06 -0.04 47 1 0.04 0.02 -0.01 0.02 0.00 -0.01 -0.03 0.01 0.01 48 1 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 7 8 9 A A A Frequencies -- 55.6770 65.5632 71.6756 Red. masses -- 9.0041 6.0610 7.2434 Frc consts -- 0.0164 0.0154 0.0219 IR Inten -- 1.0212 0.4901 0.5289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.14 0.01 -0.03 0.04 -0.03 0.12 -0.01 -0.04 2 9 0.00 -0.00 0.02 -0.03 0.18 0.05 -0.17 -0.01 0.03 3 9 0.02 -0.09 0.01 -0.00 0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.06 0.04 -0.01 -0.00 -0.01 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.05 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.07 0.08 0.06 0.24 0.09 0.19 -0.02 -0.05 0.01 8 7 -0.10 -0.01 -0.10 -0.10 -0.16 -0.07 0.07 0.08 0.02 9 7 -0.01 0.38 0.18 0.02 -0.07 0.01 0.21 -0.04 0.19 10 6 -0.01 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.05 0.05 11 6 -0.02 0.04 0.02 0.00 -0.04 -0.05 -0.02 -0.01 0.09 12 6 -0.03 0.05 0.04 0.04 -0.06 0.01 -0.12 -0.04 0.05 13 6 -0.01 0.05 0.03 0.00 -0.01 -0.00 -0.07 -0.08 0.03 14 6 -0.08 0.04 0.03 0.01 -0.01 -0.08 -0.09 -0.10 0.15 15 6 -0.00 0.01 -0.02 -0.01 -0.04 -0.04 0.02 0.03 -0.01 16 6 -0.00 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.02 0.01 17 6 -0.02 0.07 0.04 0.02 -0.11 -0.02 -0.03 -0.12 0.00 18 6 0.03 -0.15 -0.08 -0.02 0.03 -0.02 0.03 0.05 -0.11 19 6 0.01 -0.04 0.02 -0.02 0.10 0.04 -0.12 0.04 -0.02 20 6 -0.01 0.03 0.03 0.02 -0.12 -0.02 -0.03 -0.08 -0.03 21 6 -0.12 -0.00 -0.08 -0.15 -0.20 -0.11 -0.02 0.06 0.02 22 6 0.02 -0.02 -0.05 -0.04 0.08 -0.01 0.09 0.01 -0.11 23 6 0.01 -0.03 0.02 -0.00 -0.00 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.09 -0.02 0.05 -0.01 0.04 0.05 -0.10 25 6 0.01 0.05 -0.01 0.14 0.02 0.12 0.07 0.02 0.01 26 6 0.03 -0.20 -0.07 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.25 -0.10 -0.01 0.05 -0.01 0.10 0.06 -0.10 28 6 0.03 -0.11 -0.02 -0.02 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.17 -0.06 -0.01 0.04 -0.00 0.13 0.05 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.10 0.03 -0.01 31 6 0.01 0.16 0.08 0.01 -0.03 0.00 0.15 -0.00 0.08 32 1 -0.01 0.06 0.04 -0.00 -0.06 -0.07 0.04 0.02 0.16 33 1 -0.03 0.05 0.06 0.04 -0.07 -0.00 -0.12 -0.06 0.10 34 1 -0.04 0.06 0.03 0.05 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.00 0.01 -0.07 -0.18 -0.12 0.06 36 1 -0.10 0.04 0.07 0.01 -0.00 -0.08 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.01 0.01 -0.02 -0.10 -0.02 -0.05 0.18 38 1 0.03 0.06 0.06 0.09 0.02 0.06 -0.07 -0.05 0.05 39 1 -0.03 0.11 0.05 0.04 -0.19 -0.04 0.01 -0.18 0.01 40 1 0.02 -0.08 0.01 -0.04 0.19 0.07 -0.16 0.10 -0.02 41 1 -0.02 0.04 0.04 0.03 -0.20 -0.03 0.01 -0.10 -0.05 42 1 -0.21 -0.03 -0.13 -0.33 -0.33 -0.24 -0.05 0.09 0.02 43 1 0.03 0.02 -0.05 -0.05 0.14 0.00 0.13 -0.01 -0.14 44 1 0.06 0.06 -0.00 0.25 0.10 0.20 0.13 0.01 0.01 45 1 0.02 -0.21 -0.07 -0.04 0.04 -0.00 -0.02 0.04 -0.07 46 1 0.09 -0.30 -0.13 -0.01 0.06 -0.01 0.12 0.07 -0.14 47 1 0.01 -0.05 0.01 -0.02 0.02 0.01 0.01 0.01 0.03 48 1 0.08 -0.15 -0.05 0.00 0.03 -0.00 0.17 0.05 -0.05 10 11 12 A A A Frequencies -- 94.5520 120.6637 138.9708 Red. masses -- 5.8544 4.2043 8.4569 Frc consts -- 0.0308 0.0361 0.0962 IR Inten -- 3.8621 3.1455 7.6032 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.05 0.05 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.07 0.14 -0.06 -0.02 3 9 -0.09 0.13 0.06 -0.01 -0.01 0.04 0.06 0.11 0.07 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.08 0.04 0.05 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.05 0.01 -0.00 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.07 0.04 7 7 -0.02 0.05 0.02 0.00 0.15 0.02 -0.03 0.01 -0.00 8 7 0.03 0.09 0.05 -0.04 -0.01 0.12 -0.00 0.05 -0.00 9 7 -0.08 0.13 -0.13 0.00 -0.00 0.02 0.08 -0.01 0.39 10 6 -0.03 -0.01 -0.05 0.01 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.04 -0.03 -0.02 0.02 0.06 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.05 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.01 0.00 -0.07 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.12 0.06 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.00 0.07 16 6 -0.02 -0.04 -0.03 0.04 -0.01 -0.05 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.10 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.08 0.07 -0.00 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.02 0.10 0.00 0.02 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.10 -0.12 -0.02 21 6 -0.07 0.02 -0.03 -0.03 -0.08 -0.01 -0.03 0.04 -0.00 22 6 0.03 -0.06 0.06 0.02 -0.03 0.00 -0.01 0.03 -0.00 23 6 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.09 -0.01 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 -0.00 -0.12 0.05 -0.09 25 6 0.06 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.06 0.04 -0.01 0.00 -0.00 -0.11 0.01 -0.12 27 6 0.03 -0.07 0.06 -0.01 -0.00 -0.00 -0.15 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.01 -0.00 -0.00 -0.12 -0.05 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.00 -0.14 -0.05 -0.15 30 6 0.03 -0.06 0.00 -0.01 -0.00 -0.00 -0.14 -0.06 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.08 -0.04 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.04 -0.05 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.08 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.16 -0.00 -0.11 -0.32 0.12 0.19 0.11 0.06 36 1 0.26 0.02 -0.14 -0.11 -0.20 0.28 0.16 0.08 -0.14 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.35 0.09 0.05 -0.04 38 1 -0.07 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.04 0.05 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.11 -0.16 -0.05 40 1 -0.06 0.12 0.04 0.07 -0.04 -0.00 0.09 0.05 0.04 41 1 -0.03 -0.19 -0.05 -0.07 0.04 -0.00 0.09 -0.16 -0.02 42 1 -0.12 -0.01 -0.06 -0.04 -0.20 -0.07 -0.05 0.06 -0.00 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.02 -0.03 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.05 0.05 -0.00 0.00 -0.00 -0.10 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 0.00 -0.00 -0.16 0.00 -0.08 47 1 0.09 -0.05 -0.02 -0.01 -0.00 -0.00 -0.11 -0.05 -0.18 48 1 -0.01 -0.08 0.03 -0.01 -0.00 -0.00 -0.16 -0.07 -0.16 13 14 15 A A A Frequencies -- 142.8029 160.7977 182.4916 Red. masses -- 8.0143 6.0417 6.9377 Frc consts -- 0.0963 0.0920 0.1361 IR Inten -- 7.6678 4.8805 2.5138 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.06 0.02 -0.09 0.05 0.01 -0.09 -0.21 0.04 3 9 -0.03 -0.10 -0.07 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.07 -0.07 -0.08 -0.05 -0.06 -0.07 -0.11 0.03 -0.06 5 7 0.13 -0.03 0.02 0.02 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.05 0.26 0.09 0.03 -0.12 0.06 -0.01 0.03 -0.01 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.13 0.01 -0.00 -0.02 0.03 -0.08 -0.10 -0.01 9 7 -0.01 0.21 0.10 0.12 -0.16 0.13 -0.01 -0.03 0.00 10 6 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.04 -0.04 0.03 0.01 -0.07 0.19 0.10 -0.04 13 6 -0.05 0.03 0.02 -0.04 0.00 0.00 -0.02 -0.01 0.09 14 6 0.14 -0.00 0.02 0.22 0.07 -0.05 -0.05 0.07 0.02 15 6 -0.01 0.09 0.06 0.01 -0.00 0.09 -0.01 0.05 -0.00 16 6 -0.07 0.03 0.00 -0.06 0.02 -0.00 -0.04 -0.09 0.05 17 6 -0.08 0.12 0.04 -0.07 0.08 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.07 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.02 -0.06 -0.00 -0.02 -0.04 -0.06 -0.01 20 6 -0.07 0.13 0.02 -0.08 0.10 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.04 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.06 0.01 -0.02 -0.07 0.01 -0.01 -0.00 -0.05 -0.03 24 6 -0.02 0.12 0.02 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.03 -0.11 -0.00 -0.03 26 6 0.00 -0.00 -0.02 0.04 -0.01 -0.05 -0.01 -0.02 0.00 27 6 -0.00 0.00 -0.01 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.07 -0.01 0.13 -0.07 -0.02 0.02 0.01 29 6 0.02 -0.16 -0.07 -0.08 0.10 -0.04 -0.02 0.02 0.01 30 6 0.03 -0.19 -0.08 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.07 -0.01 0.09 0.03 33 1 0.13 -0.08 -0.13 0.04 0.01 -0.12 0.23 0.00 -0.18 34 1 0.17 -0.04 -0.01 0.08 0.02 -0.04 0.27 0.15 0.03 35 1 0.21 0.01 0.08 0.39 0.12 0.11 -0.08 0.07 -0.01 36 1 0.18 -0.02 -0.08 0.30 0.13 -0.25 -0.06 0.06 0.06 37 1 0.13 0.00 0.06 0.14 0.04 -0.04 -0.02 0.08 0.01 38 1 -0.02 -0.06 -0.07 -0.03 -0.05 -0.08 -0.08 0.03 -0.06 39 1 -0.08 0.16 0.05 -0.09 0.11 0.03 0.08 -0.20 0.06 40 1 -0.06 -0.05 -0.04 -0.05 -0.03 -0.02 -0.08 -0.03 -0.03 41 1 -0.07 0.18 0.02 -0.08 0.15 0.02 0.13 -0.26 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.08 -0.03 0.25 -0.04 0.06 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.06 -0.10 -0.01 -0.02 0.06 0.06 -0.28 -0.04 -0.07 45 1 0.00 0.04 -0.01 0.08 -0.03 -0.06 -0.01 -0.02 -0.00 46 1 -0.01 0.05 0.00 -0.05 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.04 -0.21 -0.09 0.00 0.18 -0.09 -0.02 0.03 0.01 48 1 0.03 -0.21 -0.08 -0.13 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 196.6226 214.3416 223.4099 Red. masses -- 6.2105 3.8589 1.6513 Frc consts -- 0.1415 0.1045 0.0486 IR Inten -- 2.4319 4.5707 0.0627 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.03 0.02 -0.02 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.02 -0.13 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.01 5 7 -0.11 0.01 -0.17 0.00 -0.01 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.10 0.05 -0.04 -0.00 0.07 -0.01 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.11 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.01 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.04 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.07 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.12 -0.01 -0.03 -0.01 25 6 -0.02 0.17 0.06 0.01 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.03 0.01 -0.14 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.10 -0.02 -0.02 -0.01 28 6 0.00 -0.03 0.01 -0.09 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.00 0.01 0.14 -0.03 0.02 0.02 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.04 0.00 0.01 33 1 0.01 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.09 0.14 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.12 0.02 -0.01 0.47 -0.07 0.25 -0.36 0.21 -0.20 36 1 0.01 0.20 -0.24 0.25 0.18 -0.27 0.01 -0.46 0.35 37 1 -0.17 -0.07 -0.18 -0.10 -0.06 0.15 0.57 0.18 -0.06 38 1 -0.01 -0.14 -0.10 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.18 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.00 41 1 0.14 0.11 0.06 0.01 0.02 0.01 0.03 0.06 0.03 42 1 -0.07 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.22 0.03 0.10 -0.06 -0.16 -0.00 -0.11 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.00 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.24 -0.08 -0.03 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.18 -0.02 -0.03 -0.00 47 1 -0.00 -0.06 0.01 -0.15 -0.04 0.20 -0.02 0.02 0.01 48 1 0.04 -0.04 -0.01 0.19 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 235.8369 236.3918 274.9119 Red. masses -- 7.4171 2.4411 6.0362 Frc consts -- 0.2431 0.0804 0.2688 IR Inten -- 1.0145 0.5152 0.7726 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.08 -0.04 0.08 -0.05 -0.04 0.09 2 9 0.07 -0.29 -0.06 0.02 0.01 -0.05 0.07 0.00 -0.00 3 9 0.06 -0.21 -0.06 -0.04 -0.01 0.02 0.04 0.04 -0.02 4 8 0.00 -0.03 -0.01 0.03 -0.01 0.03 -0.03 -0.08 -0.03 5 7 -0.02 -0.01 -0.02 0.04 0.04 -0.01 -0.04 -0.08 -0.05 6 7 -0.00 0.02 0.00 -0.03 -0.09 0.02 -0.11 0.18 0.11 7 7 -0.01 -0.00 -0.01 0.01 0.05 -0.01 -0.01 -0.07 -0.03 8 7 0.00 0.00 0.01 -0.02 -0.00 0.00 0.05 -0.03 0.03 9 7 -0.00 -0.01 -0.00 -0.03 0.02 -0.03 0.12 -0.08 -0.08 10 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.01 11 6 0.00 -0.00 -0.00 -0.01 -0.04 0.02 -0.08 0.01 0.03 12 6 -0.01 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.06 0.03 -0.01 0.01 -0.04 -0.01 0.02 0.01 14 6 0.02 -0.01 0.00 -0.03 0.07 -0.07 -0.19 0.15 -0.09 15 6 -0.00 0.02 0.00 -0.01 -0.09 0.05 -0.09 0.05 0.08 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.04 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.03 -0.00 -0.04 0.02 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.06 0.09 0.05 19 6 -0.11 0.48 0.12 -0.01 0.00 -0.02 0.02 -0.02 0.01 20 6 0.02 -0.05 -0.01 -0.04 -0.01 -0.02 0.03 -0.03 -0.01 21 6 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.08 -0.02 22 6 0.00 -0.01 -0.01 0.04 0.07 0.01 -0.05 0.06 0.05 23 6 -0.03 0.17 0.04 -0.03 -0.01 -0.01 0.04 -0.01 0.00 24 6 -0.00 -0.01 -0.00 -0.03 0.03 -0.03 0.01 -0.09 -0.04 25 6 0.00 0.01 0.01 -0.03 0.02 -0.00 0.05 -0.03 0.02 26 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 0.05 -0.14 -0.08 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.03 0.08 -0.14 -0.06 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.03 0.04 0.03 -0.03 29 6 -0.00 0.00 0.00 0.03 -0.00 0.00 0.07 0.02 -0.01 30 6 -0.00 0.01 0.01 0.02 -0.03 0.03 0.06 0.19 0.02 31 6 -0.00 0.00 0.00 0.01 -0.02 0.03 0.08 0.17 0.00 32 1 0.01 -0.01 -0.00 -0.03 -0.07 -0.02 -0.09 -0.01 0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.08 34 1 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.06 -0.02 -0.01 35 1 -0.03 0.03 -0.02 -0.43 0.37 -0.24 -0.23 0.23 -0.08 36 1 0.02 -0.07 0.04 -0.09 -0.26 0.24 -0.23 0.29 -0.04 37 1 0.10 0.02 -0.01 0.43 0.20 -0.29 -0.24 0.07 -0.27 38 1 -0.00 -0.03 -0.03 0.02 -0.02 0.01 0.01 -0.07 -0.05 39 1 0.04 -0.13 -0.02 -0.05 -0.00 -0.05 0.03 -0.00 0.01 40 1 -0.14 0.56 0.14 0.00 0.00 -0.00 0.01 -0.03 -0.00 41 1 0.09 -0.32 -0.07 -0.05 -0.02 -0.02 0.03 -0.04 -0.01 42 1 -0.02 -0.02 -0.02 0.04 -0.00 0.00 -0.02 -0.10 -0.04 43 1 0.01 -0.03 -0.01 0.07 0.16 -0.01 -0.03 -0.01 0.03 44 1 0.02 0.02 0.02 -0.06 0.03 -0.00 0.08 0.01 0.06 45 1 -0.01 -0.01 -0.00 -0.08 0.01 -0.01 0.08 -0.23 -0.11 46 1 0.00 -0.01 -0.01 0.02 0.05 -0.06 0.11 -0.20 -0.11 47 1 -0.01 0.00 0.00 -0.04 -0.04 0.06 0.01 0.04 0.00 48 1 0.00 0.00 0.00 0.07 -0.00 0.01 0.05 0.02 -0.01 22 23 24 A A A Frequencies -- 280.7516 283.9242 298.1946 Red. masses -- 6.5375 5.4071 8.8431 Frc consts -- 0.3036 0.2568 0.4633 IR Inten -- 0.3148 0.7399 6.1598 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.10 -0.09 0.17 0.07 0.01 -0.04 0.06 -0.08 2 9 -0.06 0.00 -0.00 -0.01 -0.00 0.01 -0.21 -0.05 -0.01 3 9 -0.04 -0.03 0.02 0.00 0.01 -0.01 -0.10 -0.05 0.16 4 8 0.03 0.07 0.02 -0.07 0.05 -0.08 0.44 -0.12 0.25 5 7 0.03 0.06 0.03 -0.06 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.08 0.06 -0.03 0.08 0.06 -0.01 0.01 0.13 -0.02 7 7 0.00 0.05 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.03 -0.02 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.16 0.02 -0.14 -0.03 0.08 -0.02 -0.01 0.02 10 6 0.03 0.00 -0.01 0.02 0.03 -0.03 0.08 -0.03 0.08 11 6 0.07 -0.02 -0.03 0.04 0.08 -0.01 0.00 -0.00 0.06 12 6 -0.01 0.01 0.02 0.02 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 0.03 -0.02 14 6 0.06 -0.11 0.03 -0.22 0.13 -0.06 -0.04 0.11 -0.03 15 6 0.09 -0.04 -0.07 0.08 0.05 -0.02 0.01 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.02 0.14 0.03 0.08 0.00 -0.01 0.01 0.02 -0.01 19 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.05 0.01 -0.01 -0.09 -0.03 0.07 -0.10 -0.06 22 6 -0.01 0.32 0.06 0.15 -0.03 -0.03 -0.00 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.04 -0.09 0.00 0.02 0.01 0.03 0.01 -0.01 0.01 25 6 -0.04 0.02 -0.02 0.06 -0.04 0.02 -0.03 0.05 0.03 26 6 0.04 -0.19 -0.01 -0.02 0.01 0.07 0.01 -0.01 0.01 27 6 -0.02 -0.19 -0.02 -0.07 0.00 0.04 -0.01 -0.01 0.01 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.05 0.00 -0.00 -0.00 29 6 -0.07 -0.03 0.01 -0.09 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.12 0.17 0.07 -0.11 -0.06 0.04 -0.02 0.00 -0.00 31 6 -0.13 0.13 0.07 -0.14 -0.06 0.04 -0.03 0.00 -0.00 32 1 0.09 0.01 -0.00 0.07 0.11 0.03 0.05 -0.06 0.07 33 1 -0.01 -0.01 0.07 0.01 0.03 -0.06 0.00 -0.02 0.11 34 1 -0.06 0.01 -0.00 0.05 -0.07 -0.04 -0.11 0.11 0.00 35 1 0.09 -0.20 0.01 -0.19 0.04 -0.08 -0.02 0.18 0.02 36 1 0.06 -0.12 0.02 -0.30 0.42 0.00 -0.04 0.22 -0.06 37 1 0.03 -0.09 0.13 -0.44 -0.01 -0.17 -0.09 0.05 -0.15 38 1 -0.01 0.06 0.04 -0.06 0.06 -0.03 0.34 -0.16 -0.00 39 1 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.04 0.00 -0.04 40 1 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.04 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.02 0.07 0.02 -0.03 -0.10 -0.04 0.13 -0.21 -0.08 43 1 -0.04 0.45 0.09 0.19 -0.07 -0.06 -0.00 -0.21 -0.05 44 1 -0.06 0.00 -0.04 0.12 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.33 -0.05 -0.04 0.02 0.07 0.02 0.00 0.02 46 1 -0.03 -0.30 0.00 -0.11 -0.00 0.09 -0.02 -0.02 0.03 47 1 0.00 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 48 1 -0.07 -0.04 0.00 -0.07 -0.02 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.7586 335.0425 353.0604 Red. masses -- 7.6922 6.8405 4.4162 Frc consts -- 0.4490 0.4524 0.3243 IR Inten -- 2.4963 13.1608 3.8135 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.01 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.23 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.41 -0.03 -0.04 0.20 0.22 0.07 0.01 0.03 5 7 -0.02 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.04 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.10 0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.01 0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.10 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.08 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.06 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.06 14 6 0.02 -0.09 0.06 0.01 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.03 0.03 0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.07 -0.00 0.06 -0.07 -0.11 0.00 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.04 0.05 0.02 0.07 -0.03 0.02 26 6 -0.04 0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.19 -0.10 0.03 -0.06 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.07 -0.07 -0.20 0.18 0.16 0.30 -0.30 34 1 -0.07 -0.06 -0.09 -0.30 0.14 0.02 0.46 0.07 0.12 35 1 -0.01 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.09 36 1 0.01 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.06 -0.02 0.20 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.41 0.17 -0.23 0.18 0.23 0.10 0.01 -0.00 39 1 0.03 0.05 0.03 -0.06 -0.03 0.01 -0.11 0.13 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.11 -0.01 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.28 -0.01 42 1 0.04 -0.19 -0.09 0.21 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.09 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.07 -0.13 0.13 0.10 0.17 -0.00 0.04 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.04 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 382.6538 395.6334 406.2558 Red. masses -- 6.2510 5.0729 2.8824 Frc consts -- 0.5393 0.4678 0.2803 IR Inten -- 0.7663 6.9501 0.3804 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.00 -0.01 0.00 2 9 -0.00 -0.00 0.05 -0.00 0.02 -0.00 -0.00 -0.01 0.03 3 9 -0.07 -0.00 -0.20 -0.01 -0.07 -0.05 0.01 0.03 -0.03 4 8 0.24 0.09 -0.04 0.04 0.02 -0.03 0.04 -0.03 -0.05 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 0.01 0.00 6 7 -0.01 0.10 0.07 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.01 -0.01 0.01 9 7 -0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.04 0.04 -0.01 0.01 0.02 -0.04 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.01 0.03 -0.01 12 6 0.08 0.02 -0.05 0.04 0.04 -0.04 -0.07 -0.03 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.01 0.03 -0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.23 0.15 0.00 0.01 0.01 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.00 0.02 0.00 16 6 0.02 -0.05 0.02 0.03 -0.09 -0.03 0.01 0.02 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.02 0.03 0.01 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.01 0.03 20 6 -0.09 0.02 0.14 -0.06 0.16 0.07 -0.00 -0.04 0.02 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.02 -0.00 0.01 22 6 0.03 -0.11 0.02 -0.06 0.09 0.04 0.00 0.01 0.00 23 6 -0.12 0.00 0.09 -0.06 0.12 0.04 0.01 -0.03 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.01 -0.01 -0.01 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.03 0.03 -0.17 -0.05 27 6 0.00 -0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.18 0.05 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.18 0.05 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.17 -0.05 30 6 0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.02 -0.02 0.01 0.00 -0.02 -0.01 32 1 0.01 0.00 -0.17 0.02 0.22 0.16 -0.02 0.04 -0.01 33 1 0.07 0.11 -0.12 0.05 0.08 -0.15 -0.09 -0.11 0.20 34 1 0.19 -0.08 -0.04 0.16 0.01 0.00 -0.25 -0.08 -0.10 35 1 -0.12 -0.28 -0.24 -0.01 0.28 0.18 -0.01 0.01 -0.00 36 1 -0.14 -0.09 0.01 -0.00 0.26 0.14 0.00 -0.00 0.01 37 1 -0.14 -0.16 -0.08 -0.01 0.21 0.08 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.01 0.01 -0.04 0.09 -0.02 -0.06 39 1 -0.10 -0.12 -0.02 0.04 -0.30 -0.08 -0.04 0.06 0.01 40 1 0.03 -0.01 0.16 0.02 -0.01 0.03 0.02 0.00 0.04 41 1 -0.12 0.07 0.16 -0.08 0.27 0.09 -0.02 -0.07 0.02 42 1 -0.08 0.17 0.05 -0.01 -0.01 0.01 0.03 -0.01 0.01 43 1 0.05 -0.22 -0.00 -0.12 0.18 0.09 -0.01 0.06 0.01 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.03 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.03 -0.04 0.07 -0.39 -0.12 46 1 0.02 -0.01 -0.10 0.00 0.08 -0.05 -0.07 0.38 0.11 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 -0.07 0.39 0.12 48 1 0.06 0.01 -0.02 0.04 -0.01 -0.02 0.07 -0.39 -0.11 31 32 33 A A A Frequencies -- 407.8963 442.7445 467.6205 Red. masses -- 2.8367 5.8973 5.0674 Frc consts -- 0.2781 0.6811 0.6529 IR Inten -- 1.1507 0.2535 0.1197 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.00 -0.09 0.00 -0.03 0.00 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 -0.03 -0.02 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.01 0.12 -0.01 -0.12 -0.05 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.00 0.00 -0.06 -0.02 -0.04 0.03 -0.11 -0.03 10 6 -0.01 -0.05 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.01 -0.08 -0.01 0.14 0.01 -0.00 -0.03 0.02 0.04 12 6 0.15 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.05 0.00 -0.00 0.01 0.03 0.00 0.01 -0.00 14 6 -0.01 -0.06 -0.04 -0.02 -0.01 -0.00 0.02 0.04 0.04 15 6 0.00 -0.02 -0.01 0.15 0.01 -0.02 -0.00 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.05 -0.02 -0.01 0.10 0.04 0.00 -0.02 -0.01 18 6 -0.01 0.02 0.00 0.12 -0.01 0.18 -0.03 0.06 -0.01 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 0.01 0.07 -0.04 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.05 -0.02 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 -0.00 0.01 0.01 24 6 0.00 0.01 0.01 -0.04 0.09 -0.14 -0.05 0.30 0.11 25 6 0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.02 -0.09 -0.02 -0.11 0.01 -0.13 0.01 0.02 0.02 27 6 -0.01 0.08 0.03 -0.01 0.05 -0.20 -0.00 0.02 0.04 28 6 -0.01 0.08 0.02 -0.08 -0.04 -0.01 0.04 -0.18 -0.05 29 6 0.01 -0.09 -0.02 0.06 0.01 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.01 0.04 -0.02 0.10 0.03 31 6 -0.00 0.01 -0.00 0.02 0.01 0.15 -0.06 0.29 0.06 32 1 0.03 -0.12 -0.01 0.21 -0.02 0.04 -0.05 0.04 0.03 33 1 0.18 0.21 -0.40 -0.03 -0.02 0.15 -0.02 -0.01 0.04 34 1 0.50 0.17 0.21 -0.12 0.02 0.02 -0.05 -0.02 -0.03 35 1 0.01 -0.07 -0.04 -0.06 -0.09 -0.08 0.03 0.10 0.08 36 1 -0.01 -0.03 -0.05 -0.08 0.10 0.10 0.04 0.01 0.00 37 1 -0.04 -0.09 -0.06 -0.11 -0.05 -0.03 0.06 0.06 0.03 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.03 0.03 0.01 -0.01 39 1 0.07 -0.10 -0.01 -0.02 0.18 0.07 0.00 -0.05 -0.02 40 1 -0.04 -0.00 -0.08 -0.05 0.10 -0.03 0.03 -0.04 0.01 41 1 0.04 0.11 -0.04 0.08 -0.06 -0.06 -0.02 0.00 0.02 42 1 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.14 0.30 0.04 -0.12 -0.08 44 1 0.05 0.02 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.04 -0.19 -0.05 -0.24 -0.05 -0.15 0.07 -0.20 -0.04 46 1 -0.03 0.16 0.06 0.04 0.04 -0.27 0.03 -0.18 -0.01 47 1 -0.02 0.17 0.05 -0.11 -0.12 0.04 0.10 -0.45 -0.14 48 1 0.03 -0.20 -0.06 0.20 -0.02 -0.10 0.06 -0.48 -0.13 34 35 36 A A A Frequencies -- 481.1779 516.3395 526.5832 Red. masses -- 3.0264 6.3332 5.8207 Frc consts -- 0.4129 0.9948 0.9510 IR Inten -- 13.3515 9.2417 37.9592 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 2 9 0.01 -0.04 -0.01 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 0.00 0.07 0.11 0.03 0.12 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.08 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 -0.00 -0.02 -0.02 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.04 -0.02 0.15 17 6 0.05 -0.18 -0.04 0.01 0.04 -0.15 -0.13 -0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.14 -0.04 -0.01 -0.06 0.21 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.19 -0.10 0.02 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.00 0.04 0.03 0.02 0.07 23 6 -0.03 0.11 0.02 0.09 -0.04 0.25 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.05 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 31 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.01 0.06 32 1 -0.00 -0.01 -0.04 -0.01 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.24 0.04 -0.06 -0.56 34 1 -0.12 -0.01 -0.01 0.19 0.06 0.08 0.32 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.03 -0.06 -0.07 37 1 0.02 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.11 -0.06 -0.13 -0.21 -0.04 -0.02 0.04 0.02 0.07 39 1 0.14 -0.56 -0.13 -0.11 0.03 -0.26 -0.03 -0.02 -0.04 40 1 0.13 -0.57 -0.15 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.32 -0.15 0.29 -0.21 -0.02 -0.15 42 1 -0.01 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 -0.02 -0.01 0.06 -0.03 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 0.03 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2361 565.4279 569.8023 Red. masses -- 8.8926 1.3624 3.2324 Frc consts -- 1.5122 0.2566 0.6183 IR Inten -- 12.8647 117.8063 52.6802 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.02 0.02 2 9 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.02 -0.06 3 9 0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.00 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 6 7 0.04 -0.01 0.04 -0.00 0.00 0.02 0.00 0.01 -0.00 7 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.29 0.10 -0.15 -0.01 0.02 0.01 0.02 -0.09 -0.04 10 6 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.00 0.02 -0.04 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.03 15 6 0.01 0.03 -0.02 0.00 -0.06 0.00 -0.02 0.10 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.06 -0.02 -0.02 17 6 -0.02 0.00 -0.02 0.01 -0.01 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.03 0.02 0.01 -0.07 -0.02 19 6 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.06 0.01 0.03 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 22 6 0.06 -0.01 0.13 0.01 -0.02 0.01 -0.01 0.06 0.01 23 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 0.00 0.02 0.00 0.02 -0.11 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.01 0.01 -0.02 -0.01 -0.01 0.06 0.02 27 6 -0.17 -0.07 0.14 0.01 -0.02 -0.01 -0.01 0.07 0.03 28 6 -0.24 -0.03 -0.03 0.00 0.02 0.00 -0.00 -0.04 -0.02 29 6 -0.12 -0.07 0.15 -0.00 0.02 -0.00 0.00 -0.05 -0.03 30 6 0.08 0.03 -0.04 -0.01 0.04 0.01 0.03 -0.17 -0.06 31 6 0.29 0.07 -0.06 0.01 -0.07 -0.00 -0.03 0.25 0.10 32 1 0.03 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.00 -0.04 33 1 0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.02 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.02 35 1 -0.01 -0.02 -0.02 0.02 0.09 0.07 -0.00 -0.09 -0.06 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.03 -0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.03 -0.02 0.02 38 1 -0.04 -0.01 -0.01 0.78 0.20 0.52 0.54 0.11 0.30 39 1 -0.01 -0.01 -0.02 0.05 -0.01 0.03 0.09 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.01 -0.06 -0.01 -0.09 -0.03 -0.01 41 1 -0.04 -0.01 -0.02 0.00 -0.00 0.01 0.09 0.01 0.02 42 1 0.00 0.01 0.00 0.04 0.02 0.03 0.03 0.01 0.02 43 1 0.03 -0.00 0.15 0.00 -0.07 0.02 -0.01 0.10 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 45 1 -0.18 -0.04 -0.00 0.02 -0.07 -0.03 -0.05 0.35 0.11 46 1 -0.12 -0.05 0.07 0.01 -0.07 -0.03 -0.07 0.34 0.11 47 1 -0.36 -0.11 0.13 0.01 -0.02 -0.02 -0.04 0.20 0.04 48 1 -0.32 -0.10 0.13 0.01 -0.02 -0.02 -0.05 0.18 0.04 40 41 42 A A A Frequencies -- 577.4755 579.6810 606.3322 Red. masses -- 7.0143 4.6753 3.7595 Frc consts -- 1.3782 0.9256 0.8143 IR Inten -- 0.5595 11.4071 24.0157 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 -0.01 -0.01 0.03 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.02 -0.00 -0.02 0.04 -0.01 0.07 -0.00 0.00 -0.06 4 8 -0.01 0.00 -0.00 0.07 -0.03 0.01 -0.10 -0.08 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 6 7 -0.03 0.01 -0.03 0.02 -0.06 -0.06 0.04 0.00 -0.08 7 7 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.03 8 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 9 7 -0.08 0.02 -0.13 -0.00 0.06 -0.00 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 -0.02 0.02 0.02 0.12 -0.12 0.08 0.02 -0.04 12 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 0.06 0.11 13 6 0.02 0.01 -0.01 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 0.01 0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.01 -0.05 -0.01 -0.03 0.20 -0.03 0.03 0.18 -0.04 16 6 0.04 0.00 -0.00 -0.15 -0.07 -0.02 0.14 -0.02 -0.02 17 6 -0.02 0.00 -0.01 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 0.02 -0.02 0.01 -0.05 -0.03 0.02 -0.07 -0.05 19 6 0.04 0.01 -0.01 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 -0.02 -0.00 -0.00 0.11 0.02 0.04 -0.10 -0.03 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 22 6 -0.01 -0.00 -0.04 -0.01 0.02 -0.03 -0.03 0.03 -0.04 23 6 -0.01 -0.00 0.00 0.03 0.02 -0.01 -0.03 0.05 0.04 24 6 0.07 -0.03 0.12 -0.02 0.11 0.05 -0.02 0.03 0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.05 -0.03 0.11 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.08 -0.01 0.09 0.01 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.13 0.04 -0.19 -0.03 0.00 -0.02 -0.03 -0.02 -0.00 29 6 -0.07 0.06 -0.23 -0.02 0.01 -0.01 -0.01 -0.02 0.01 30 6 -0.08 0.03 -0.15 -0.03 0.15 0.03 -0.00 0.04 0.01 31 6 0.23 -0.11 0.49 0.06 -0.16 -0.01 0.02 -0.01 -0.03 32 1 -0.03 -0.01 0.02 0.05 0.08 -0.12 0.17 -0.05 -0.02 33 1 0.00 0.00 0.03 -0.01 0.00 -0.04 0.03 0.09 0.11 34 1 -0.01 0.00 0.01 0.00 0.00 -0.02 0.03 0.13 0.14 35 1 0.01 0.06 0.04 -0.01 -0.23 -0.16 -0.02 -0.17 -0.13 36 1 0.02 -0.00 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.03 0.01 -0.01 -0.05 0.01 0.14 -0.08 -0.06 0.01 38 1 -0.13 -0.02 -0.07 0.12 -0.02 -0.05 0.54 0.05 0.35 39 1 -0.04 0.00 -0.03 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 0.06 0.02 0.02 -0.26 -0.00 -0.05 0.22 0.02 0.06 41 1 -0.02 -0.01 -0.00 0.17 0.03 0.02 -0.17 -0.12 -0.03 42 1 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.05 -0.03 43 1 0.02 -0.03 -0.07 -0.00 0.22 -0.03 -0.01 0.22 -0.05 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.25 0.01 0.13 0.07 -0.30 -0.07 -0.02 -0.08 -0.01 46 1 -0.04 -0.08 0.25 0.04 -0.30 -0.05 0.00 -0.07 -0.01 47 1 -0.02 0.11 -0.35 0.03 -0.27 -0.11 -0.02 -0.13 -0.01 48 1 -0.25 0.04 -0.25 -0.00 -0.25 -0.09 -0.01 -0.11 -0.02 43 44 45 A A A Frequencies -- 612.3395 622.8065 639.4937 Red. masses -- 5.7077 5.3399 3.2457 Frc consts -- 1.2609 1.2204 0.7821 IR Inten -- 3.8704 12.5739 28.0462 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.11 0.04 -0.00 -0.10 -0.02 -0.01 0.00 2 9 0.01 -0.06 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.00 0.04 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.14 -0.06 -0.05 0.10 0.01 0.01 -0.02 7 7 0.02 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 9 7 0.04 0.01 -0.01 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.03 -0.01 -0.06 -0.01 -0.00 -0.10 -0.04 11 6 0.18 -0.03 0.07 -0.10 -0.05 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -0.01 -0.04 -0.03 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.02 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 -0.00 -0.05 -0.15 0.23 0.13 0.02 0.07 0.03 16 6 -0.09 0.30 0.08 0.07 0.17 0.00 0.04 -0.01 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.01 0.04 -0.07 0.03 -0.17 0.00 0.01 -0.05 -0.03 19 6 -0.02 -0.00 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.03 0.07 -0.00 0.03 0.06 0.10 0.06 -0.10 0.02 21 6 0.02 0.05 0.02 0.02 0.02 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.09 0.03 0.05 0.07 -0.02 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.05 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.02 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 26 6 -0.05 -0.02 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.01 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.02 -0.00 0.02 0.00 31 6 0.02 0.02 -0.04 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.24 -0.02 0.13 -0.13 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.08 -0.22 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.09 -0.05 0.06 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.07 0.01 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.18 -0.01 -0.03 -0.09 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.12 -0.02 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.08 0.04 0.12 -0.07 0.01 0.08 -0.25 0.00 0.01 39 1 -0.02 0.04 0.00 0.01 0.04 0.02 0.03 -0.02 0.01 40 1 -0.03 -0.04 -0.02 0.20 0.17 0.11 0.16 -0.34 -0.06 41 1 -0.14 0.45 0.10 0.04 0.42 0.15 0.21 -0.51 -0.10 42 1 0.06 0.11 0.07 0.05 0.06 0.04 0.16 0.19 0.14 43 1 0.04 -0.01 -0.18 -0.10 0.34 0.19 -0.03 0.12 -0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 -0.04 -0.00 0.04 0.06 -0.09 -0.06 -0.01 -0.03 0.00 46 1 -0.01 0.00 0.04 0.02 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.08 0.01 0.03 0.10 -0.18 -0.08 -0.01 -0.06 -0.01 48 1 -0.06 0.02 0.01 0.07 -0.17 -0.06 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.2069 660.2441 681.9818 Red. masses -- 3.8983 7.1124 4.0092 Frc consts -- 0.9951 1.8267 1.0986 IR Inten -- 24.4769 2.1187 14.1178 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 0.02 0.01 -0.03 0.01 -0.01 0.04 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.02 -0.03 0.08 5 7 0.19 0.10 0.14 -0.05 -0.03 -0.04 0.02 0.02 0.02 6 7 -0.01 0.02 0.01 0.01 -0.03 0.06 0.06 -0.13 -0.05 7 7 -0.14 -0.05 -0.07 0.04 0.01 0.02 0.06 0.03 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.11 0.07 0.08 9 7 0.00 -0.00 0.01 0.01 -0.01 0.06 0.01 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.03 0.01 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.07 0.07 -0.06 12 6 0.07 -0.12 -0.01 -0.02 0.05 0.01 -0.07 -0.02 -0.10 13 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.00 0.05 0.05 -0.02 -0.00 0.03 -0.01 0.07 -0.07 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.07 0.03 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.08 0.02 0.02 18 6 0.01 -0.07 -0.02 -0.00 0.01 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.07 -0.00 0.07 21 6 -0.16 -0.06 -0.12 0.05 0.02 0.04 -0.06 -0.05 -0.04 22 6 -0.01 0.02 -0.00 0.01 -0.02 0.05 0.01 -0.05 0.01 23 6 -0.01 0.05 0.01 0.01 -0.02 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.01 0.04 -0.02 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.02 0.01 -0.01 0.01 -0.08 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.11 0.27 0.00 -0.07 -0.02 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.01 -0.06 -0.02 28 6 -0.05 -0.02 -0.01 -0.29 -0.05 -0.01 -0.02 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.11 -0.23 -0.01 0.04 0.01 30 6 -0.01 0.02 -0.01 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.05 -0.24 -0.00 0.01 -0.00 32 1 0.03 -0.05 0.07 -0.04 0.01 -0.04 -0.01 0.03 -0.03 33 1 0.09 -0.25 0.03 -0.03 0.09 0.01 -0.03 -0.07 -0.30 34 1 0.02 -0.14 -0.04 -0.02 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.01 -0.05 -0.03 0.04 -0.06 -0.01 36 1 -0.03 0.12 0.04 0.01 -0.06 -0.02 0.04 -0.11 -0.06 37 1 -0.03 -0.06 -0.14 0.01 0.01 0.04 0.02 0.07 0.15 38 1 0.02 0.05 0.12 0.01 -0.02 -0.04 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.00 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.01 -0.13 -0.04 -0.01 0.07 0.02 0.18 0.01 0.07 41 1 0.04 -0.12 -0.03 -0.02 0.06 0.02 0.13 0.01 0.05 42 1 -0.53 -0.27 -0.37 0.15 0.07 0.11 -0.21 -0.16 -0.15 43 1 -0.04 0.15 0.04 -0.04 -0.06 0.09 0.08 -0.38 -0.07 44 1 -0.07 -0.01 -0.07 0.03 0.01 0.02 -0.27 -0.21 -0.21 45 1 -0.01 -0.05 0.04 -0.09 -0.09 0.28 -0.02 0.05 0.01 46 1 0.05 -0.02 0.01 0.32 0.04 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.26 -0.01 -0.06 -0.05 0.22 0.07 48 1 0.03 -0.06 -0.06 0.13 0.11 -0.23 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 689.1160 705.0902 731.4670 Red. masses -- 3.8673 5.6065 2.7084 Frc consts -- 1.0820 1.6422 0.8538 IR Inten -- 35.5372 9.2417 4.1246 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 -0.00 0.00 0.07 -0.01 -0.00 0.02 2 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.03 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.03 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.03 0.03 -0.03 7 7 0.18 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.02 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.02 -0.00 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.01 10 6 0.04 0.02 0.02 -0.13 0.05 -0.02 -0.00 -0.00 -0.01 11 6 0.03 -0.02 0.02 -0.14 0.06 -0.04 -0.04 -0.08 0.05 12 6 -0.02 0.08 0.02 -0.09 0.00 -0.12 0.03 -0.06 -0.00 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.05 0.18 0.04 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.02 -0.08 0.02 0.08 -0.23 -0.22 0.02 0.04 -0.03 16 6 -0.02 -0.01 0.00 0.06 -0.03 -0.02 0.03 -0.15 -0.04 17 6 -0.03 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.05 -0.02 18 6 0.02 -0.12 -0.04 0.09 -0.20 -0.01 0.03 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 0.00 -0.02 0.02 0.01 20 6 -0.03 0.01 -0.03 0.08 0.02 0.07 -0.01 0.08 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 22 6 -0.00 0.03 -0.00 -0.01 0.05 0.04 0.02 -0.08 -0.01 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.07 -0.02 24 6 0.00 -0.02 -0.00 0.01 -0.06 -0.02 -0.01 0.10 0.03 25 6 -0.15 -0.14 -0.12 0.04 -0.00 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.07 0.03 0.00 -0.05 -0.00 27 6 -0.01 0.04 0.01 -0.02 0.08 0.01 -0.00 -0.06 -0.03 28 6 0.01 -0.03 -0.01 -0.02 -0.06 -0.01 -0.02 0.05 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.02 -0.02 0.06 0.01 30 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.02 -0.11 -0.03 31 6 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 32 1 0.00 -0.01 0.00 -0.05 0.07 0.04 0.00 -0.03 0.11 33 1 -0.05 0.18 0.08 -0.04 -0.11 -0.31 0.02 -0.05 0.05 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.02 -0.10 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.07 0.16 0.02 0.15 0.11 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.19 0.03 0.02 -0.08 37 1 0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.04 -0.12 38 1 -0.08 -0.02 -0.09 0.04 -0.03 -0.02 -0.06 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.09 -0.28 -0.07 40 1 -0.07 0.02 -0.02 0.11 0.13 0.10 -0.11 0.41 0.10 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 0.00 0.02 0.01 42 1 -0.13 -0.14 -0.10 -0.03 -0.04 -0.01 0.00 0.04 0.00 43 1 -0.04 0.20 0.04 -0.01 0.15 0.06 -0.11 0.58 0.12 44 1 -0.52 -0.39 -0.38 0.11 0.04 0.07 -0.02 -0.00 -0.02 45 1 0.01 -0.02 -0.01 -0.06 0.00 0.01 0.00 -0.19 -0.05 46 1 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.15 -0.04 47 1 0.03 -0.13 -0.04 -0.00 -0.25 -0.04 -0.03 0.12 0.05 48 1 0.02 -0.13 -0.04 0.05 -0.24 -0.08 -0.03 0.16 0.04 52 53 54 A A A Frequencies -- 734.9662 742.6063 758.2343 Red. masses -- 2.4177 7.3009 4.7895 Frc consts -- 0.7695 2.3722 1.6223 IR Inten -- 28.7077 6.3886 10.0031 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.00 -0.04 0.04 -0.20 -0.01 0.01 -0.02 3 9 -0.01 -0.00 -0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 0.03 0.05 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 -0.02 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.00 8 7 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.05 0.05 -0.01 11 6 0.00 0.04 -0.02 -0.06 0.04 -0.04 0.05 -0.17 0.14 12 6 -0.04 0.08 -0.01 -0.01 -0.07 -0.05 -0.19 0.29 -0.15 13 6 0.03 -0.14 -0.04 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.10 -0.05 15 6 -0.00 -0.06 -0.01 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.03 0.11 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.00 0.04 -0.00 -0.31 -0.18 0.39 -0.02 -0.03 0.05 18 6 0.00 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.00 -0.02 -0.00 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.06 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.07 22 6 0.02 -0.08 -0.02 0.00 -0.01 0.02 0.01 -0.00 -0.03 23 6 -0.01 0.05 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.11 0.03 -0.01 0.02 0.01 0.03 -0.03 -0.02 25 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.06 -0.02 0.01 -0.01 -0.00 -0.03 0.01 -0.01 28 6 -0.01 0.07 0.02 -0.00 0.01 0.00 -0.00 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.12 -0.04 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.03 0.01 -0.00 0.01 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.03 -0.04 -0.04 0.05 -0.02 0.08 -0.16 0.17 33 1 -0.03 0.06 -0.05 0.00 -0.10 -0.09 -0.18 0.22 -0.14 34 1 -0.01 0.11 0.02 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 0.01 -0.05 -0.02 0.04 0.00 0.05 -0.04 0.13 0.02 36 1 0.01 -0.05 -0.00 0.04 -0.09 -0.06 -0.02 0.10 -0.07 37 1 0.01 0.03 0.07 0.04 0.08 0.13 -0.01 -0.23 -0.39 38 1 0.03 -0.01 -0.01 0.09 0.00 0.07 -0.06 0.04 -0.06 39 1 -0.05 0.23 0.04 -0.29 -0.17 0.41 0.01 -0.10 0.05 40 1 0.07 -0.31 -0.07 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.00 -0.00 0.00 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 0.00 -0.05 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.14 0.70 0.15 -0.02 0.10 0.04 0.02 0.01 -0.04 44 1 0.03 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.07 45 1 0.04 -0.23 -0.07 0.00 -0.04 -0.02 -0.05 0.06 0.06 46 1 0.04 -0.18 -0.05 0.02 -0.03 -0.02 -0.07 0.06 0.04 47 1 -0.02 0.12 0.03 -0.01 0.01 0.00 0.00 -0.01 0.01 48 1 -0.03 0.16 0.04 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.8649 773.9033 777.3000 Red. masses -- 3.2248 2.0138 6.5000 Frc consts -- 1.1290 0.7106 2.3139 IR Inten -- 24.1206 51.6101 7.0689 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.01 0.01 -0.01 -0.07 -0.01 -0.00 2 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.05 0.09 -0.01 -0.02 0.03 0.00 -0.01 -0.01 5 7 0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.01 -0.03 0.02 0.02 -0.02 0.10 7 7 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.17 0.05 -0.08 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 11 6 0.19 0.10 -0.07 0.04 0.04 -0.03 -0.09 0.02 -0.02 12 6 -0.06 -0.02 -0.11 -0.00 -0.03 -0.02 0.04 -0.04 0.05 13 6 -0.03 0.10 0.02 -0.01 0.02 0.00 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.02 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.15 -0.00 -0.03 0.04 -0.02 -0.01 0.06 16 6 0.03 -0.05 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.02 -0.06 -0.07 -0.03 0.13 0.01 0.16 0.03 -0.07 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 21 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 22 6 -0.00 0.06 -0.05 0.04 -0.14 -0.05 0.09 0.07 -0.09 23 6 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.06 0.02 0.03 -0.11 -0.04 0.18 0.07 -0.07 25 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.02 -0.01 0.01 0.00 0.03 0.03 0.02 -0.08 0.28 27 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.21 0.01 -0.18 28 6 0.01 0.03 0.01 0.02 -0.06 -0.01 0.01 -0.05 0.23 29 6 -0.01 0.03 0.01 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.06 -0.02 -0.03 0.11 0.03 -0.11 -0.05 0.04 31 6 0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.05 -0.22 0.01 0.01 -0.07 -0.13 0.04 -0.05 33 1 -0.04 -0.07 -0.21 0.00 -0.04 -0.05 0.04 -0.03 0.05 34 1 0.03 -0.03 -0.07 0.02 -0.03 -0.01 0.03 -0.05 0.05 35 1 -0.10 -0.35 -0.30 -0.02 -0.10 -0.07 0.03 0.01 0.04 36 1 -0.13 0.14 0.37 -0.03 0.02 0.09 0.04 -0.11 -0.10 37 1 -0.15 0.00 0.16 -0.03 0.03 0.09 0.04 0.05 0.07 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 39 1 0.07 -0.23 -0.05 0.01 -0.04 -0.01 -0.03 0.11 0.03 40 1 -0.00 0.21 0.07 0.01 0.04 0.01 0.02 -0.09 -0.02 41 1 0.03 -0.12 -0.02 0.01 -0.02 -0.00 -0.01 0.07 0.02 42 1 -0.03 -0.03 -0.01 -0.01 0.01 -0.00 0.01 0.04 0.00 43 1 0.05 -0.20 -0.11 -0.16 0.79 0.16 0.07 -0.16 -0.08 44 1 0.03 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.15 -0.03 -0.06 0.26 0.10 -0.25 -0.18 0.25 46 1 0.02 -0.16 -0.02 -0.08 0.29 0.10 -0.39 -0.15 0.07 47 1 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.11 -0.02 0.10 48 1 -0.02 -0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 835.5727 845.3603 854.2176 Red. masses -- 1.5039 1.3233 4.8685 Frc consts -- 0.6187 0.5572 2.0930 IR Inten -- 17.4738 9.8769 39.3823 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.15 -0.03 -0.01 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.04 -0.01 0.06 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 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 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 -0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.04 13 6 -0.02 0.09 0.02 -0.00 0.00 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.07 16 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 18 6 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.12 0.05 -0.07 19 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 0.01 -0.01 -0.02 0.00 0.00 0.37 0.10 -0.08 23 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 0.00 -0.01 0.05 0.01 0.02 0.00 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.00 0.00 -0.01 0.02 -0.10 -0.02 -0.05 0.01 -0.10 27 6 0.01 -0.00 0.01 -0.01 0.04 0.00 0.05 -0.01 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.08 -0.02 -0.11 -0.01 -0.10 29 6 0.00 -0.00 0.01 -0.01 0.05 0.01 0.01 -0.02 0.15 30 6 0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 0.00 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 32 1 0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.11 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.00 0.04 0.00 0.05 35 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.04 0.05 36 1 -0.01 0.03 0.03 -0.00 0.00 0.01 0.04 -0.11 -0.14 37 1 -0.02 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 -0.12 0.48 0.11 -0.00 0.01 0.00 0.02 -0.08 -0.00 40 1 0.07 -0.27 -0.07 0.00 -0.01 -0.00 -0.00 0.07 0.02 41 1 -0.16 0.73 0.18 -0.00 0.02 0.00 0.05 -0.15 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 0.03 0.01 -0.03 -0.04 0.03 0.02 0.59 0.16 -0.25 44 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.00 -0.01 -0.10 0.58 0.18 0.03 0.12 -0.07 46 1 0.01 -0.00 0.01 0.05 -0.31 -0.09 0.10 -0.14 0.06 47 1 -0.01 -0.01 -0.01 -0.10 0.57 0.17 -0.20 0.06 0.02 48 1 -0.01 -0.01 0.01 0.06 -0.32 -0.10 -0.11 -0.20 0.10 61 62 63 A A A Frequencies -- 866.8602 867.7745 878.9500 Red. masses -- 1.7013 1.6082 1.4265 Frc consts -- 0.7532 0.7135 0.6493 IR Inten -- 53.8187 73.0387 22.2017 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -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 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.00 0.02 0.01 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 0.01 0.01 0.00 8 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 9 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.02 0.08 0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.04 -0.17 -0.04 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.09 -0.09 22 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.02 0.10 0.03 0.00 -0.00 -0.00 24 6 -0.02 0.13 0.04 -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 -0.02 -0.01 -0.02 26 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 34 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 37 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 38 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.00 -0.00 0.00 -0.03 0.11 0.02 0.00 -0.00 0.01 40 1 -0.00 0.01 0.00 -0.21 0.87 0.22 0.01 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.06 0.26 0.06 0.01 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.01 0.00 0.67 0.48 0.50 43 1 0.04 -0.07 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.09 0.10 45 1 -0.04 0.22 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.10 0.55 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.05 0.23 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.12 0.65 0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 902.2907 903.6266 917.1845 Red. masses -- 2.6652 1.4653 5.0835 Frc consts -- 1.2784 0.7049 2.5196 IR Inten -- 34.6908 7.1258 4.2102 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.04 -0.14 -0.02 -0.01 0.03 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.15 0.02 -0.22 7 7 0.04 0.03 -0.05 0.02 0.01 0.03 0.01 0.00 -0.01 8 7 0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 -0.17 -0.02 0.01 0.04 0.00 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.06 -0.03 -0.02 12 6 -0.09 -0.04 0.19 0.02 0.01 -0.04 -0.03 0.00 0.03 13 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.05 0.05 0.04 15 6 0.02 -0.03 0.02 -0.00 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.06 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 21 6 0.05 0.00 -0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.30 0.01 0.26 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.03 25 6 -0.06 -0.02 -0.03 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.01 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.06 28 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.01 0.07 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 -0.12 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.08 -0.12 -0.02 -0.02 0.03 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.02 -0.41 0.00 0.01 0.08 -0.02 0.02 -0.10 34 1 0.37 0.20 0.50 -0.07 -0.04 -0.10 0.08 0.07 0.11 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.12 0.01 -0.02 -0.03 -0.08 0.20 0.30 37 1 -0.05 -0.04 -0.03 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.04 -0.15 -0.03 -0.01 0.03 -0.00 0.01 -0.01 39 1 0.05 -0.01 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 40 1 0.09 0.02 0.03 -0.02 -0.01 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.01 42 1 -0.06 -0.10 -0.11 -0.13 -0.08 -0.09 0.01 -0.01 0.00 43 1 -0.09 -0.00 -0.01 0.02 0.00 0.00 0.55 0.08 0.09 44 1 0.18 0.21 0.21 0.67 0.46 0.48 -0.02 0.00 0.00 45 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.10 0.00 0.08 46 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.07 47 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.15 0.06 0.02 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.10 0.07 -0.12 67 68 69 A A A Frequencies -- 962.0489 965.2268 974.5659 Red. masses -- 2.9255 3.8090 5.9680 Frc consts -- 1.5953 2.0909 3.3397 IR Inten -- 5.8554 159.9354 13.4980 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.01 3 9 -0.02 -0.00 -0.00 0.13 0.02 0.05 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.02 -0.09 0.00 0.14 6 7 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.11 0.18 -0.02 8 7 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.30 -0.27 -0.15 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.09 0.24 0.00 0.00 0.03 0.01 0.02 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 -0.00 -0.05 -0.03 0.02 -0.02 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.02 -0.11 0.00 -0.00 0.01 17 6 0.01 -0.05 -0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 18 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.03 -0.01 0.01 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.04 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.03 0.00 -0.01 0.01 -0.05 -0.12 0.18 22 6 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.00 -0.12 -0.02 -0.06 0.02 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.01 0.21 -0.19 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.03 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 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 0.03 0.27 0.22 -0.01 0.04 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.02 -0.01 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.02 35 1 -0.02 0.10 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.02 36 1 0.02 -0.01 -0.20 0.00 -0.02 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.38 0.01 -0.01 -0.02 0.03 -0.02 -0.05 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.02 -0.02 -0.01 0.01 39 1 -0.04 0.33 0.12 -0.42 0.13 -0.30 0.05 -0.00 0.04 40 1 0.04 0.04 0.06 -0.34 0.05 -0.44 0.03 -0.01 0.06 41 1 0.11 -0.32 -0.10 0.06 -0.17 0.23 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.39 0.30 0.22 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.01 -0.00 -0.05 0.04 0.01 -0.28 0.40 -0.02 45 1 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 48 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.3372 984.7109 998.6906 Red. masses -- 1.3280 1.4813 1.3584 Frc consts -- 0.7519 0.8462 0.7983 IR Inten -- 0.0122 2.5751 0.1880 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.01 -0.07 -0.04 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.02 0.05 0.05 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.03 -0.12 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.09 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 -0.00 -0.00 -0.01 0.05 0.02 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.03 28 6 0.02 -0.10 -0.03 -0.01 0.00 -0.01 0.01 -0.05 -0.02 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.03 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.22 -0.10 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.10 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.07 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.04 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 -0.17 0.71 0.16 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.13 -0.46 -0.12 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 43 1 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.01 44 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 45 1 0.09 -0.56 -0.17 -0.01 0.00 -0.00 0.05 -0.27 -0.08 46 1 0.05 -0.29 -0.08 -0.00 -0.00 0.01 -0.11 0.63 0.18 47 1 -0.11 0.62 0.19 -0.02 -0.01 -0.00 -0.05 0.28 0.08 48 1 -0.05 0.28 0.08 -0.01 -0.00 0.01 0.10 -0.57 -0.17 73 74 75 A A A Frequencies -- 1007.4913 1021.0215 1029.4926 Red. masses -- 2.5503 2.5053 3.1941 Frc consts -- 1.5252 1.5388 1.9945 IR Inten -- 48.4826 83.6989 5.2467 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 -0.03 0.04 0.03 -0.08 -0.01 0.00 -0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.04 7 7 0.05 -0.01 -0.07 -0.09 -0.01 0.13 0.09 0.02 -0.13 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 -0.00 0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.15 -0.13 0.06 -0.03 0.02 0.15 0.01 0.07 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.01 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.03 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.05 -0.10 0.02 0.02 -0.01 15 6 0.04 0.00 0.06 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.01 -0.00 0.02 -0.01 -0.01 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.06 0.03 0.05 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 -0.01 0.03 23 6 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.04 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.03 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.14 28 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.11 0.02 -0.15 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.04 0.18 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.03 0.25 0.09 -0.02 -0.39 -0.09 -0.04 -0.18 -0.07 33 1 -0.11 0.09 -0.34 0.01 -0.10 0.00 0.01 -0.04 -0.03 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.18 -0.06 35 1 0.12 0.01 0.10 0.11 -0.40 -0.22 -0.00 -0.13 -0.10 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.02 -0.02 -0.01 0.10 37 1 0.13 0.14 0.15 -0.05 0.23 0.48 -0.06 0.03 0.10 38 1 -0.10 -0.00 0.16 -0.02 0.03 -0.03 0.04 0.00 -0.08 39 1 -0.09 0.39 0.09 0.01 -0.07 -0.04 0.02 -0.08 -0.02 40 1 -0.05 0.01 0.08 0.01 -0.00 -0.01 -0.01 -0.02 0.02 41 1 -0.01 -0.16 -0.13 -0.07 0.01 0.02 -0.02 0.03 -0.02 42 1 0.02 -0.02 0.01 0.07 -0.03 -0.05 -0.11 0.09 0.07 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.09 -0.09 -0.04 0.10 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.11 -0.11 0.05 0.11 45 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.33 -0.01 0.18 46 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.07 0.12 -0.38 47 1 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.12 -0.36 48 1 0.00 0.01 -0.02 -0.00 0.00 0.01 0.31 -0.00 0.21 76 77 78 A A A Frequencies -- 1031.4066 1055.5481 1065.2685 Red. masses -- 3.1118 3.9615 2.4693 Frc consts -- 1.9504 2.6006 1.6510 IR Inten -- 32.7021 103.8810 20.9028 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 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 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 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.04 5 7 0.04 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.03 -0.03 -0.02 0.05 0.05 -0.03 0.18 7 7 -0.13 -0.02 0.20 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.10 -0.06 0.09 0.20 0.06 -0.03 0.04 0.12 11 6 0.04 0.08 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.03 0.04 0.04 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.03 0.03 0.00 0.19 0.01 0.01 0.01 -0.02 0.02 14 6 -0.01 -0.05 0.01 0.05 0.01 0.05 -0.04 0.01 -0.00 15 6 -0.00 -0.01 -0.01 -0.10 0.03 -0.13 -0.01 0.03 -0.11 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.03 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.01 -0.01 -0.12 -0.05 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.10 -0.04 -0.09 0.09 -0.04 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.08 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.12 -0.03 0.05 25 6 -0.03 0.07 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.03 0.11 -0.01 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.07 0.02 -0.10 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.05 0.02 -0.09 -0.02 -0.00 0.00 0.05 0.01 0.02 29 6 0.04 -0.02 0.09 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 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 0.04 0.32 0.11 -0.02 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.03 0.07 -0.02 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.03 0.26 0.13 0.28 -0.13 0.14 -0.04 -0.05 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.04 0.09 0.02 0.10 36 1 0.03 0.06 -0.13 -0.06 0.21 0.23 0.05 -0.15 -0.14 37 1 0.08 -0.08 -0.21 -0.07 -0.10 -0.10 0.07 0.11 0.13 38 1 -0.05 -0.01 0.12 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.02 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.09 -0.17 -0.09 -0.02 0.02 42 1 0.18 -0.14 -0.11 0.19 -0.13 -0.10 -0.04 0.05 0.02 43 1 0.07 0.03 -0.05 -0.04 -0.02 0.04 0.49 0.20 -0.49 44 1 0.17 -0.07 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.00 0.14 -0.07 -0.00 -0.03 0.21 0.03 0.06 46 1 0.05 0.09 -0.28 -0.03 -0.02 0.08 0.03 0.05 -0.13 47 1 0.05 0.09 -0.24 -0.05 -0.02 0.04 0.09 0.02 -0.03 48 1 0.22 0.01 0.12 -0.05 -0.01 0.01 0.11 0.03 -0.05 79 80 81 A A A Frequencies -- 1096.7098 1106.9049 1119.8258 Red. masses -- 3.0146 2.3815 1.9822 Frc consts -- 2.1363 1.7192 1.4646 IR Inten -- 8.9180 159.7306 5.9469 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 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.01 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.00 -0.00 -0.02 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.03 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.02 0.17 -0.06 -0.11 0.05 -0.07 0.02 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.04 -0.10 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.02 -0.01 -0.00 -0.01 14 6 0.04 -0.06 -0.03 0.09 -0.05 -0.06 -0.10 0.01 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.08 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.03 -0.07 -0.03 -0.02 0.03 -0.01 0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.04 -0.02 0.04 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.02 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.04 23 6 0.04 0.00 0.02 -0.08 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 27 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.01 28 6 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.01 0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.04 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.19 0.11 0.19 0.02 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 0.00 0.03 -0.03 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.15 -0.26 0.13 0.23 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.20 0.09 -0.18 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.14 0.19 0.14 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.07 0.01 -0.10 39 1 0.10 0.05 -0.02 -0.06 0.01 0.01 -0.00 -0.02 0.00 40 1 -0.19 0.03 -0.30 0.35 -0.01 0.39 0.24 -0.00 0.23 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.17 0.18 0.06 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.05 0.03 43 1 -0.21 -0.09 0.23 0.03 0.03 -0.03 -0.25 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.02 45 1 -0.13 -0.01 -0.03 -0.00 0.00 -0.00 -0.16 -0.03 -0.00 46 1 -0.03 -0.04 0.11 -0.02 -0.01 0.03 0.06 0.02 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.08 48 1 -0.08 -0.03 0.04 0.00 -0.00 0.00 -0.15 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.0645 1147.1160 1159.6195 Red. masses -- 1.4210 1.5288 2.3786 Frc consts -- 1.0863 1.1853 1.8845 IR Inten -- 8.1006 48.6700 11.8310 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 0.01 -0.02 0.00 -0.03 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.08 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.06 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.05 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.11 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.06 -0.00 0.06 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.02 -0.02 0.06 0.04 0.01 -0.02 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.08 -0.00 -0.10 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.02 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 -0.00 0.04 0.02 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 0.09 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 28 6 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 0.14 -0.03 0.10 0.22 -0.06 0.22 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.36 0.04 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.11 -0.28 -0.06 35 1 0.02 0.06 0.07 0.04 -0.05 -0.00 0.12 -0.21 -0.08 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.21 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.15 0.24 38 1 0.01 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.04 0.00 0.03 -0.44 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -0.31 0.25 0.02 0.16 41 1 -0.02 -0.01 0.00 0.50 0.16 -0.12 0.15 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.02 0.08 -0.11 43 1 0.03 0.01 -0.03 -0.03 -0.01 0.04 -0.02 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.30 0.16 0.26 45 1 0.36 0.07 -0.04 0.02 0.00 -0.01 -0.03 -0.00 -0.01 46 1 -0.37 -0.18 0.41 -0.05 -0.03 0.07 -0.03 -0.02 0.06 47 1 -0.30 -0.14 0.28 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 48 1 0.51 0.09 -0.00 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1162.9485 1187.1589 1199.2600 Red. masses -- 1.8114 2.3236 1.4293 Frc consts -- 1.4434 1.9294 1.2112 IR Inten -- 84.2642 29.5398 26.1574 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 -0.02 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.02 0.03 0.01 -0.02 -0.02 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.00 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.03 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.02 0.00 -0.05 -0.06 0.01 -0.08 0.01 0.00 0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 0.00 0.00 0.00 13 6 0.05 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.01 -0.01 0.03 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.02 -0.00 0.03 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.04 0.01 -0.01 19 6 -0.02 -0.01 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.01 0.07 -0.08 0.02 -0.00 -0.02 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 23 6 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 25 6 -0.07 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.13 0.04 -0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.08 0.02 -0.09 -0.19 0.01 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.12 -0.02 -0.09 0.19 -0.02 0.00 -0.00 0.00 34 1 -0.09 0.21 0.01 0.10 -0.15 -0.05 -0.00 -0.00 -0.00 35 1 -0.04 0.08 0.04 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.08 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.05 -0.09 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.03 0.01 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.01 -0.00 0.01 -0.31 -0.03 -0.31 0.01 0.00 0.01 40 1 -0.09 -0.01 -0.06 0.28 0.02 0.17 -0.01 -0.00 -0.01 41 1 -0.11 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.59 -0.06 0.04 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.13 -0.05 0.11 44 1 -0.37 0.13 0.37 -0.05 0.02 0.05 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.04 0.00 0.01 0.37 0.04 0.07 46 1 0.01 0.01 -0.02 0.04 0.03 -0.07 0.12 0.10 -0.26 47 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.34 -0.21 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.00 -0.01 -0.50 -0.06 -0.08 88 89 90 A A A Frequencies -- 1219.3963 1225.2701 1235.6874 Red. masses -- 2.2271 1.8362 1.9135 Frc consts -- 1.9511 1.6242 1.7215 IR Inten -- 40.6926 46.5014 1.1813 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 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 -0.02 0.00 0.03 0.06 -0.02 -0.07 -0.01 0.03 -0.02 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.03 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.06 -0.02 0.03 -0.02 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.06 -0.01 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.00 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.02 0.00 13 6 0.02 0.00 0.01 -0.07 -0.01 -0.02 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 18 6 -0.00 0.01 -0.06 0.01 0.00 0.00 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 0.00 0.02 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.01 26 6 -0.06 -0.03 0.06 -0.02 -0.01 0.02 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.02 0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.01 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.03 0.15 0.04 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.02 0.00 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.02 -0.03 0.00 34 1 0.00 -0.13 -0.07 0.03 0.32 0.20 -0.01 0.01 -0.00 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.01 0.02 0.03 36 1 -0.00 0.04 0.01 -0.01 -0.07 0.05 0.00 -0.01 -0.03 37 1 -0.01 -0.04 -0.04 -0.02 0.06 0.11 0.02 0.01 -0.01 38 1 -0.04 0.00 0.07 0.10 -0.00 -0.16 0.00 0.00 -0.00 39 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.09 -0.01 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 42 1 0.11 -0.13 -0.02 -0.35 0.45 0.04 0.10 -0.15 0.01 43 1 -0.43 -0.17 0.36 -0.03 -0.01 0.02 0.48 0.18 -0.39 44 1 -0.09 0.06 0.06 0.33 -0.23 -0.22 -0.14 0.09 0.10 45 1 -0.30 -0.07 0.05 -0.17 -0.03 0.01 -0.48 -0.08 0.00 46 1 -0.30 -0.14 0.31 -0.11 -0.05 0.12 -0.22 -0.11 0.25 47 1 0.19 0.08 -0.16 0.05 0.02 -0.05 -0.03 -0.01 0.01 48 1 0.26 0.06 -0.03 0.02 0.01 -0.01 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1239.9109 1248.7969 1274.3495 Red. masses -- 2.4598 4.2071 1.7812 Frc consts -- 2.2281 3.8656 1.7042 IR Inten -- 10.9943 115.7194 33.4069 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 -0.01 -0.02 0.02 -0.09 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.00 4 8 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.01 0.14 -0.14 -0.01 -0.03 0.03 -0.00 -0.01 0.01 6 7 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.02 -0.10 0.07 0.00 0.02 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.08 -0.01 -0.11 -0.02 -0.01 -0.02 11 6 0.00 -0.04 0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 12 6 0.03 -0.11 0.03 0.00 0.03 0.01 0.00 0.01 0.00 13 6 -0.02 -0.01 0.01 0.17 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 -0.02 0.04 0.01 -0.06 0.27 -0.12 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.14 0.06 -0.10 -0.01 -0.01 0.05 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.09 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.02 -0.22 -0.03 -0.08 0.18 0.06 -0.07 24 6 -0.04 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.06 0.13 0.08 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.24 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.28 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.09 -0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.00 37 1 -0.02 0.04 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 0.00 0.06 0.02 0.01 0.02 39 1 -0.05 0.00 -0.07 -0.41 0.03 -0.62 -0.55 -0.05 -0.43 40 1 0.11 0.01 0.08 0.24 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.00 0.00 -0.03 0.02 -0.10 -0.42 -0.14 0.16 42 1 0.23 -0.40 0.07 -0.03 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.13 -0.05 0.10 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.42 0.26 0.30 0.05 -0.03 -0.05 -0.01 0.01 0.00 45 1 0.10 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.3466 1310.2667 1322.9107 Red. masses -- 4.5809 3.0021 2.5828 Frc consts -- 4.5427 3.0367 2.6632 IR Inten -- 13.5024 58.8165 5.3183 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 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 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.06 0.07 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.04 -0.00 0.04 -0.04 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -0.07 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.04 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.17 14 6 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 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 0.08 0.04 -0.07 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.05 0.03 22 6 0.00 0.03 -0.14 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 -0.01 -0.03 0.12 24 6 0.01 -0.09 0.30 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.08 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.08 -0.02 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.03 0.07 -0.13 -0.02 -0.23 0.70 0.25 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.15 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.04 -0.10 0.24 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.10 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.06 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.13 0.02 -0.18 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.05 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 0.00 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.01 0.00 42 1 0.01 -0.02 -0.00 0.05 -0.10 0.02 0.08 -0.15 0.03 43 1 0.02 0.04 -0.18 -0.00 0.00 -0.00 0.00 -0.01 0.00 44 1 -0.03 0.02 0.01 0.52 -0.56 -0.15 0.05 -0.06 -0.00 45 1 -0.45 -0.05 -0.08 -0.01 -0.00 -0.00 0.01 0.00 0.00 46 1 0.25 0.18 -0.47 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.06 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.01 48 1 0.29 0.07 -0.06 0.00 0.00 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.6177 1328.6947 1345.2232 Red. masses -- 2.9309 3.8049 1.7210 Frc consts -- 3.0345 3.9577 1.8349 IR Inten -- 10.1134 25.5167 9.3780 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 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.01 0.13 -0.11 -0.01 0.05 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.07 0.07 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.05 0.05 9 7 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.00 -0.06 -0.07 -0.02 0.06 11 6 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.02 -0.05 0.19 0.03 0.01 -0.05 14 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.10 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.00 0.00 0.00 -0.08 0.00 -0.09 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 -0.00 0.00 -0.05 -0.00 -0.03 19 6 0.00 -0.00 0.00 -0.09 0.00 -0.09 0.03 -0.00 0.04 20 6 -0.00 -0.00 0.00 0.12 0.04 -0.06 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.10 -0.07 0.01 0.04 -0.05 22 6 0.03 0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.13 0.00 0.01 -0.04 24 6 0.06 -0.01 0.06 0.00 -0.00 0.00 0.05 -0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.02 -0.08 0.03 -0.01 -0.02 26 6 -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.10 -0.00 -0.00 0.00 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 30 6 0.12 -0.05 0.25 -0.00 0.00 -0.01 -0.01 0.00 -0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 0.01 0.05 0.09 -0.27 -0.08 -0.04 0.62 0.35 33 1 -0.01 0.04 0.01 -0.11 0.50 0.01 -0.10 0.38 0.15 34 1 0.02 -0.02 0.00 0.15 -0.46 -0.05 0.07 -0.19 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.10 -0.11 36 1 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.01 -0.03 0.12 37 1 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.04 -0.00 0.05 0.02 0.00 -0.03 39 1 0.00 -0.00 0.00 -0.06 0.00 -0.07 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.07 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.15 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.08 -0.00 0.06 -0.06 43 1 -0.11 -0.05 0.15 0.00 0.00 -0.00 -0.01 -0.02 0.03 44 1 -0.01 0.01 0.00 -0.08 0.11 0.01 -0.03 0.02 0.02 45 1 0.43 0.07 0.02 -0.02 -0.00 -0.00 -0.19 -0.03 -0.02 46 1 -0.24 -0.13 0.32 0.01 0.01 -0.02 0.07 0.04 -0.11 47 1 0.16 0.12 -0.32 -0.01 -0.01 0.01 -0.12 -0.07 0.17 48 1 -0.51 -0.07 -0.07 0.02 0.00 0.00 0.17 0.02 0.03 100 101 102 A A A Frequencies -- 1349.8553 1366.9172 1387.2168 Red. masses -- 2.1033 1.7641 1.7759 Frc consts -- 2.2580 1.9420 2.0135 IR Inten -- 1.4939 12.5589 45.3842 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.00 0.06 -0.01 -0.02 -0.02 -0.03 0.08 6 7 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 0.00 0.01 0.05 -0.06 -0.01 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.05 0.01 -0.04 0.03 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.03 -0.04 0.01 -0.01 -0.00 -0.03 -0.02 11 6 0.01 -0.03 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.01 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.02 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.15 0.01 0.10 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.02 -0.03 0.01 -0.11 0.10 -0.01 0.08 -0.06 22 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.12 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.01 0.09 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.09 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.10 0.30 0.09 0.09 -0.10 0.02 -0.10 -0.19 -0.20 33 1 -0.04 0.17 0.07 -0.21 0.70 0.31 -0.10 0.26 0.32 34 1 0.02 -0.10 -0.03 0.03 0.35 0.15 0.02 0.49 0.18 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.07 0.07 36 1 -0.01 -0.03 0.04 0.01 -0.00 -0.02 -0.03 0.04 -0.00 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.02 0.04 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.24 0.02 -0.40 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.03 -0.22 0.18 0.13 0.22 -0.21 -0.09 43 1 0.08 0.05 -0.13 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.01 0.02 0.10 -0.02 -0.11 -0.16 0.07 0.16 45 1 0.42 0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.09 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.17 -0.40 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.40 -0.05 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1398.0269 1404.7689 1424.5534 Red. masses -- 1.3497 1.3400 1.4105 Frc consts -- 1.5543 1.5579 1.6865 IR Inten -- 14.1695 13.1235 163.6809 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.03 5 7 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.02 6 7 0.03 0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 0.01 0.04 0.02 -0.02 -0.02 0.11 0.00 11 6 0.07 -0.00 0.05 -0.09 0.00 -0.06 0.04 -0.02 0.00 12 6 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.03 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.02 -0.07 -0.09 0.04 -0.05 -0.06 -0.01 -0.01 -0.02 15 6 -0.04 0.00 -0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.04 0.01 0.01 21 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 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 -0.41 0.10 -0.29 0.56 -0.10 0.42 -0.15 0.09 -0.09 33 1 0.01 0.02 -0.04 0.01 -0.04 -0.01 -0.03 0.02 0.15 34 1 -0.01 -0.17 -0.07 0.00 0.07 0.03 0.04 0.31 0.14 35 1 0.15 0.37 0.29 -0.02 0.36 0.11 0.08 0.04 0.09 36 1 -0.21 0.22 0.30 -0.15 0.23 0.27 -0.06 0.05 0.09 37 1 0.08 0.16 0.42 -0.09 0.07 0.39 0.07 0.04 0.05 38 1 0.07 0.01 -0.11 0.00 0.00 -0.01 -0.44 -0.06 0.72 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.03 0.00 -0.03 0.03 -0.00 0.05 0.04 -0.01 0.07 41 1 0.03 0.01 -0.02 -0.05 -0.02 0.03 -0.09 -0.03 0.05 42 1 -0.06 0.06 0.02 0.02 -0.03 -0.01 0.03 -0.00 -0.03 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.03 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 48 1 0.02 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1437.4974 1440.2491 1478.1469 Red. masses -- 3.0242 3.4605 1.9528 Frc consts -- 3.6819 4.2293 2.5138 IR Inten -- 16.5633 28.4405 37.9034 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 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 5 7 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.14 -0.11 -0.08 6 7 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.04 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.08 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 0.04 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.01 0.15 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.09 0.05 0.07 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.01 -0.04 0.03 -0.17 0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.01 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.01 26 6 0.17 0.06 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 28 6 -0.17 -0.04 0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.01 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.16 0.11 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.06 0.03 -0.11 -0.06 0.48 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.67 -0.32 0.16 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.07 -0.01 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.00 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.19 0.02 -0.32 -0.08 -0.01 0.14 39 1 -0.00 0.00 -0.01 0.07 -0.03 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.44 -0.17 0.26 0.01 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.06 -0.16 0.08 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.10 0.06 0.08 45 1 -0.49 -0.04 -0.15 -0.03 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.12 -0.35 0.00 0.01 -0.02 0.00 -0.00 0.00 47 1 0.07 0.12 -0.36 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.46 -0.04 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.7283 1486.4936 1492.2924 Red. masses -- 1.1194 1.3994 1.1508 Frc consts -- 1.4558 1.8218 1.5100 IR Inten -- 5.5930 16.1465 14.2958 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 5 7 0.04 -0.03 -0.01 -0.08 0.07 0.02 -0.03 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.02 0.02 0.01 0.05 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.02 12 6 0.00 -0.00 0.02 -0.01 0.01 -0.05 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 -0.00 -0.02 0.02 -0.03 0.03 -0.02 15 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.00 0.02 0.04 -0.01 -0.04 0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 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 0.02 -0.02 -0.01 -0.05 0.05 0.02 -0.01 0.01 0.01 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 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 0.04 0.04 0.09 0.01 0.01 0.03 0.12 -0.05 0.07 33 1 -0.01 0.16 -0.17 0.02 -0.41 0.47 0.01 -0.09 0.07 34 1 -0.16 -0.03 -0.07 0.46 0.03 0.17 0.06 0.02 0.02 35 1 0.02 -0.35 -0.13 -0.16 -0.09 -0.15 0.55 -0.26 0.30 36 1 -0.07 0.55 -0.14 0.03 0.30 -0.21 -0.19 -0.13 0.46 37 1 0.59 0.25 0.02 0.22 0.12 0.12 0.19 -0.03 -0.40 38 1 -0.01 -0.00 0.02 0.07 0.01 -0.13 0.05 0.01 -0.09 39 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.03 0.02 -0.01 0.07 -0.05 -0.01 0.03 -0.02 43 1 0.03 0.01 -0.01 0.01 0.00 -0.00 0.05 0.01 -0.01 44 1 -0.05 0.03 0.04 0.13 -0.06 -0.11 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.03 0.01 -0.00 46 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.05 47 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.04 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.05 0.01 -0.01 112 113 114 A A A Frequencies -- 1496.0339 1512.5493 1536.1819 Red. masses -- 3.1257 2.9906 3.5370 Frc consts -- 4.1218 4.0312 4.9178 IR Inten -- 1.8084 175.6387 123.7086 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 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 -0.00 -0.01 -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 -0.01 13 6 -0.00 -0.00 0.00 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.13 -0.08 0.23 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.06 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.07 0.05 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.06 -0.01 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 33 1 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.22 0.12 -0.06 35 1 0.26 -0.18 0.11 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.12 0.11 0.19 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.24 0.06 -0.15 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.01 -0.04 39 1 -0.01 -0.00 -0.01 0.48 0.03 0.37 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.03 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.44 -0.08 43 1 -0.31 -0.08 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.41 -0.22 -0.33 45 1 -0.20 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.13 0.32 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.20 -0.11 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.31 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1543.0077 1550.0719 1589.9446 Red. masses -- 7.3688 3.1836 6.7053 Frc consts -- 10.3368 4.5068 9.9869 IR Inten -- 35.4437 48.6856 0.2674 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.33 -0.11 0.17 -0.01 -0.00 0.00 -0.07 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -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 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.05 0.01 -0.01 0.11 0.03 -0.04 16 6 -0.00 -0.00 0.01 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 0.02 0.04 -0.14 -0.14 -0.06 0.15 -0.00 0.03 -0.14 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 0.03 -0.11 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.03 0.01 -0.05 0.18 0.06 -0.08 0.15 -0.07 0.34 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.02 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 -0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.00 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.05 -0.05 0.13 -0.02 -0.07 0.24 29 6 -0.09 0.00 -0.06 -0.13 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.08 -0.02 0.10 0.13 0.05 -0.08 -0.13 0.06 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.45 0.01 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.06 33 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.03 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.07 0.00 0.04 -0.20 -0.05 0.06 0.03 -0.00 0.06 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.50 0.09 -0.01 0.28 0.09 -0.14 46 1 0.11 0.05 -0.09 0.24 0.11 -0.24 -0.28 -0.09 0.13 47 1 -0.06 -0.00 -0.03 0.27 0.14 -0.31 0.31 0.12 -0.20 48 1 0.17 0.04 -0.04 0.41 0.07 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1626.9767 1640.8912 1647.2095 Red. masses -- 8.1784 5.6432 7.5662 Frc consts -- 12.7550 8.9523 12.0956 IR Inten -- 92.7447 210.3068 148.5889 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 0.00 0.00 0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.09 -0.33 0.00 0.00 -0.00 -0.24 -0.06 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 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.13 -0.03 0.26 -0.00 -0.00 -0.00 0.29 0.04 0.13 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.09 0.05 -0.30 0.00 0.00 0.00 -0.30 -0.04 -0.12 20 6 0.10 0.08 -0.23 0.00 0.00 -0.00 -0.34 -0.09 0.05 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 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.13 0.46 -0.00 -0.00 0.00 0.20 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -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 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.03 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.31 0.07 0.02 -0.00 0.00 -0.00 0.17 -0.04 0.32 41 1 -0.24 -0.01 -0.17 -0.00 -0.00 0.00 0.32 0.11 -0.16 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 0.01 0.00 -0.02 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.03 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.12 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.37 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.8724 3047.2920 3085.8393 Red. masses -- 12.6810 1.0356 1.0835 Frc consts -- 39.9675 5.6659 6.0786 IR Inten -- 363.2936 33.4008 4.3026 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -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 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.71 0.22 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.56 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 -0.03 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.08 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.25 0.57 -0.21 -0.03 0.05 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3088.9108 3110.1140 3136.5799 Red. masses -- 1.0638 1.1023 1.1016 Frc consts -- 5.9802 6.2820 6.3851 IR Inten -- 23.7995 39.3218 18.9021 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -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 -0.09 -0.07 0.11 -0.03 -0.02 0.03 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.16 0.37 -0.00 -0.00 0.00 0.01 0.00 -0.01 35 1 0.02 0.01 -0.02 -0.07 -0.02 0.06 -0.51 -0.33 0.63 36 1 -0.00 -0.00 0.00 0.64 0.13 0.25 -0.34 -0.05 -0.15 37 1 -0.01 0.01 -0.00 0.26 -0.61 0.21 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3158.2811 3190.0021 3194.3869 Red. masses -- 1.1029 1.0885 1.0904 Frc consts -- 6.4817 6.5261 6.5556 IR Inten -- 0.9137 6.8234 3.8841 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 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 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.03 -0.23 0.74 0.00 0.02 -0.07 46 1 -0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.27 0.01 -0.19 47 1 0.00 -0.00 0.00 -0.51 0.01 -0.35 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.05 -0.27 0.89 130 131 132 A A A Frequencies -- 3203.3132 3204.2073 3214.5758 Red. masses -- 1.0901 1.0955 1.0935 Frc consts -- 6.5904 6.6267 6.6578 IR Inten -- 0.9156 7.4149 0.9504 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.03 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 -0.02 0.01 -0.07 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 0.02 -0.05 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.00 -0.05 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.28 0.14 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.30 -0.13 0.83 -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 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.03 -0.18 0.59 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.06 -0.00 0.04 0.77 -0.02 0.53 47 1 0.00 -0.00 0.00 0.64 -0.01 0.44 -0.04 0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.10 0.31 133 134 135 A A A Frequencies -- 3216.4219 3217.4662 3251.6719 Red. masses -- 1.0935 1.0936 1.0973 Frc consts -- 6.6655 6.6699 6.8357 IR Inten -- 2.6274 2.8503 1.6930 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 0.04 0.02 -0.05 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 0.05 0.02 -0.05 -0.03 -0.01 0.03 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 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 -0.06 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 39 1 -0.27 -0.14 0.31 -0.49 -0.25 0.55 -0.00 -0.00 0.00 40 1 -0.53 -0.28 0.62 0.31 0.16 -0.36 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.24 0.13 -0.05 0.34 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.08 -0.20 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.70 -0.67 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3256.1720 3260.3533 3591.2383 Red. masses -- 1.0951 1.1014 1.0679 Frc consts -- 6.8410 6.8978 8.1144 IR Inten -- 4.6023 3.5922 543.2927 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 -0.06 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.08 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 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 -0.02 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.16 0.98 -0.09 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 -0.37 -0.34 0.83 -0.00 0.00 0.00 43 1 0.63 -0.04 0.77 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.17 -0.16 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6681.75093******************** X 0.99972 0.01853 -0.01446 Y -0.01323 0.95210 0.30551 Z 0.01943 -0.30524 0.95208 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01296 0.00296 0.00281 Rotational constants (GHZ): 0.27010 0.06159 0.05865 1 imaginary frequencies ignored. Zero-point vibrational energy 933902.6 (Joules/Mol) 223.20808 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.83 34.36 51.88 58.30 68.36 (Kelvin) 80.11 94.33 103.13 136.04 173.61 199.95 205.46 231.35 262.56 282.90 308.39 321.44 339.32 340.12 395.54 403.94 408.50 429.04 452.87 482.05 507.98 550.55 569.23 584.51 586.87 637.01 672.80 692.31 742.90 757.64 772.96 813.52 819.82 830.86 834.03 872.38 881.02 896.08 920.09 947.01 949.94 981.22 991.48 1014.47 1052.42 1057.45 1068.44 1090.93 1109.10 1113.47 1118.36 1202.20 1216.28 1229.03 1247.22 1248.53 1264.61 1298.20 1300.12 1319.62 1384.17 1388.75 1402.18 1410.49 1416.78 1436.89 1449.56 1469.02 1481.21 1483.96 1518.70 1532.68 1577.92 1592.59 1611.18 1638.86 1650.44 1668.43 1673.22 1708.06 1725.47 1754.44 1762.89 1777.88 1783.96 1796.74 1833.50 1866.59 1885.18 1903.37 1907.27 1911.70 1935.48 1942.14 1966.69 1995.90 2011.45 2021.15 2049.61 2068.24 2072.20 2126.72 2137.63 2138.73 2147.08 2152.46 2176.22 2210.22 2220.04 2230.21 2287.58 2340.86 2360.88 2369.97 3327.71 4384.37 4439.83 4444.25 4474.76 4512.84 4544.06 4589.70 4596.01 4608.85 4610.14 4625.06 4627.71 4629.22 4678.43 4684.91 4690.92 5166.99 Zero-point correction= 0.355705 (Hartree/Particle) Thermal correction to Energy= 0.381427 Thermal correction to Enthalpy= 0.382371 Thermal correction to Gibbs Free Energy= 0.297403 Sum of electronic and zero-point Energies= -1795.469712 Sum of electronic and thermal Energies= -1795.443990 Sum of electronic and thermal Enthalpies= -1795.443046 Sum of electronic and thermal Free Energies= -1795.528014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.349 100.229 178.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.041 Vibrational 237.572 94.268 97.674 Vibration 1 0.593 1.987 7.584 Vibration 2 0.593 1.985 6.282 Vibration 3 0.594 1.982 5.465 Vibration 4 0.594 1.981 5.233 Vibration 5 0.595 1.979 4.918 Vibration 6 0.596 1.975 4.605 Vibration 7 0.597 1.971 4.282 Vibration 8 0.598 1.968 4.107 Vibration 9 0.603 1.953 3.564 Vibration 10 0.609 1.932 3.090 Vibration 11 0.615 1.914 2.818 Vibration 12 0.616 1.910 2.766 Vibration 13 0.622 1.890 2.540 Vibration 14 0.630 1.864 2.303 Vibration 15 0.636 1.845 2.164 Vibration 16 0.644 1.819 2.006 Vibration 17 0.649 1.805 1.931 Vibration 18 0.655 1.786 1.834 Vibration 19 0.655 1.785 1.830 Vibration 20 0.677 1.720 1.565 Vibration 21 0.680 1.709 1.529 Vibration 22 0.682 1.703 1.510 Vibration 23 0.691 1.677 1.427 Vibration 24 0.702 1.645 1.337 Vibration 25 0.716 1.606 1.236 Vibration 26 0.729 1.569 1.153 Vibration 27 0.752 1.507 1.029 Vibration 28 0.762 1.479 0.979 Vibration 29 0.771 1.457 0.940 Vibration 30 0.772 1.453 0.934 Vibration 31 0.802 1.377 0.818 Vibration 32 0.825 1.322 0.744 Vibration 33 0.837 1.292 0.707 Vibration 34 0.871 1.214 0.619 Vibration 35 0.882 1.191 0.595 Vibration 36 0.892 1.168 0.571 Vibration 37 0.921 1.106 0.513 Vibration 38 0.926 1.097 0.505 Vibration 39 0.934 1.080 0.490 Vibration 40 0.936 1.075 0.486 Vibration 41 0.965 1.018 0.439 Vibration 42 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.159999-136 -136.795884 -314.984163 Total V=0 0.655815D+27 26.816781 61.747921 Vib (Bot) 0.160314-152 -152.795027 -351.823552 Vib (Bot) 1 0.167154D+02 1.223117 2.816332 Vib (Bot) 2 0.867212D+01 0.938126 2.160114 Vib (Bot) 3 0.574021D+01 0.758928 1.747495 Vib (Bot) 4 0.510593D+01 0.708075 1.630402 Vib (Bot) 5 0.435217D+01 0.638706 1.470675 Vib (Bot) 6 0.371073D+01 0.569460 1.311229 Vib (Bot) 7 0.314754D+01 0.497971 1.146621 Vib (Bot) 8 0.287678D+01 0.458907 1.056673 Vib (Bot) 9 0.217275D+01 0.337010 0.775994 Vib (Bot) 10 0.169335D+01 0.228747 0.526708 Vib (Bot) 11 0.146356D+01 0.165410 0.380870 Vib (Bot) 12 0.142280D+01 0.153145 0.352628 Vib (Bot) 13 0.125696D+01 0.099320 0.228693 Vib (Bot) 14 0.109965D+01 0.041254 0.094991 Vib (Bot) 15 0.101540D+01 0.006637 0.015282 Vib (Bot) 16 0.925006D+00 -0.033855 -0.077955 Vib (Bot) 17 0.884110D+00 -0.053494 -0.123174 Vib (Bot) 18 0.832990D+00 -0.079360 -0.182734 Vib (Bot) 19 0.830828D+00 -0.080489 -0.185332 Vib (Bot) 20 0.701221D+00 -0.154145 -0.354933 Vib (Bot) 21 0.684538D+00 -0.164602 -0.379011 Vib (Bot) 22 0.675749D+00 -0.170215 -0.391934 Vib (Bot) 23 0.638406D+00 -0.194903 -0.448780 Vib (Bot) 24 0.599086D+00 -0.222511 -0.512350 Vib (Bot) 25 0.555940D+00 -0.254972 -0.587095 Vib (Bot) 26 0.521531D+00 -0.282720 -0.650987 Vib (Bot) 27 0.471625D+00 -0.326403 -0.751571 Vib (Bot) 28 0.451943D+00 -0.344916 -0.794198 Vib (Bot) 29 0.436711D+00 -0.359806 -0.828485 Vib (Bot) 30 0.434424D+00 -0.362086 -0.833734 Vib (Bot) 31 0.389599D+00 -0.409383 -0.942638 Vib (Bot) 32 0.361429D+00 -0.441977 -1.017689 Vib (Bot) 33 0.347226D+00 -0.459388 -1.057781 Vib (Bot) 34 0.313659D+00 -0.503542 -1.159448 Vib (Bot) 35 0.304676D+00 -0.516162 -1.188507 Vib (Bot) 36 0.295677D+00 -0.529182 -1.218487 Vib (Bot) 37 0.273420D+00 -0.563169 -1.296745 Vib (Bot) 38 0.270155D+00 -0.568386 -1.308758 Vib (Bot) 39 0.264543D+00 -0.577504 -1.329752 Vib (Bot) 40 0.262956D+00 -0.580117 -1.335769 Vib (Bot) 41 0.244662D+00 -0.611434 -1.407879 Vib (Bot) 42 0.240751D+00 -0.618432 -1.423992 Vib (V=0) 0.657110D+11 10.817638 24.908532 Vib (V=0) 1 0.172229D+02 1.236106 2.846240 Vib (V=0) 2 0.918653D+01 0.963151 2.217738 Vib (V=0) 3 0.626194D+01 0.796709 1.834490 Vib (V=0) 4 0.563035D+01 0.750535 1.728171 Vib (V=0) 5 0.488080D+01 0.688491 1.585309 Vib (V=0) 6 0.424427D+01 0.627803 1.445569 Vib (V=0) 7 0.368701D+01 0.566674 1.304815 Vib (V=0) 8 0.341991D+01 0.534015 1.229615 Vib (V=0) 9 0.272954D+01 0.436089 1.004133 Vib (V=0) 10 0.226562D+01 0.355188 0.817851 Vib (V=0) 11 0.204661D+01 0.311035 0.716184 Vib (V=0) 12 0.200810D+01 0.302785 0.697189 Vib (V=0) 13 0.185275D+01 0.267817 0.616672 Vib (V=0) 14 0.170799D+01 0.232484 0.535314 Vib (V=0) 15 0.163183D+01 0.212675 0.489701 Vib (V=0) 16 0.155149D+01 0.190750 0.439217 Vib (V=0) 17 0.151570D+01 0.180614 0.415879 Vib (V=0) 18 0.147153D+01 0.167769 0.386303 Vib (V=0) 19 0.146968D+01 0.167222 0.385043 Vib (V=0) 20 0.136123D+01 0.133930 0.308386 Vib (V=0) 21 0.134770D+01 0.129593 0.298398 Vib (V=0) 22 0.134062D+01 0.127305 0.293130 Vib (V=0) 23 0.131090D+01 0.117570 0.270716 Vib (V=0) 24 0.128032D+01 0.107320 0.247112 Vib (V=0) 25 0.124771D+01 0.096113 0.221309 Vib (V=0) 26 0.122249D+01 0.087246 0.200891 Vib (V=0) 27 0.118734D+01 0.074573 0.171712 Vib (V=0) 28 0.117398D+01 0.069662 0.160402 Vib (V=0) 29 0.116386D+01 0.065902 0.151746 Vib (V=0) 30 0.116236D+01 0.065342 0.150455 Vib (V=0) 31 0.113387D+01 0.054562 0.125634 Vib (V=0) 32 0.111695D+01 0.048035 0.110604 Vib (V=0) 33 0.110874D+01 0.044830 0.103225 Vib (V=0) 34 0.109024D+01 0.037522 0.086397 Vib (V=0) 35 0.108551D+01 0.035636 0.082054 Vib (V=0) 36 0.108088D+01 0.033779 0.077778 Vib (V=0) 37 0.106988D+01 0.029333 0.067543 Vib (V=0) 38 0.106832D+01 0.028700 0.066084 Vib (V=0) 39 0.106567D+01 0.027623 0.063604 Vib (V=0) 40 0.106493D+01 0.027321 0.062909 Vib (V=0) 41 0.105665D+01 0.023931 0.055104 Vib (V=0) 42 0.105494D+01 0.023229 0.053486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277843D+08 7.443800 17.139983 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072328 0.000000655 -0.000083856 2 9 -0.000018606 0.000004727 -0.000035827 3 9 -0.000030675 -0.000007032 -0.000000597 4 8 0.000074261 0.000022605 -0.000034367 5 7 0.000021942 -0.000066621 0.000065236 6 7 0.000019215 0.000003506 0.000033745 7 7 0.000067467 -0.000015096 -0.000054434 8 7 0.000076937 -0.000057755 -0.000036769 9 7 -0.000081613 -0.000026261 0.000034587 10 6 -0.000020658 0.000024278 0.000089973 11 6 -0.000004943 -0.000025555 -0.000054337 12 6 -0.000001432 0.000053831 -0.000008665 13 6 -0.000049051 0.000004713 -0.000158921 14 6 0.000014282 -0.000044576 -0.000056883 15 6 0.000038264 -0.000016980 0.000129278 16 6 -0.000054609 -0.000037622 0.000120940 17 6 0.000005039 -0.000003284 0.000019657 18 6 -0.000108751 -0.000021714 -0.000041812 19 6 0.000042648 -0.000010637 0.000063047 20 6 -0.000070693 -0.000027814 0.000028848 21 6 -0.000056552 0.000030875 -0.000026252 22 6 0.000066953 0.000008179 0.000050426 23 6 0.000094333 0.000050239 -0.000086599 24 6 0.000077057 0.000009040 0.000006857 25 6 -0.000101416 0.000052221 0.000093720 26 6 0.000040192 0.000015718 -0.000010318 27 6 -0.000005266 0.000034408 -0.000114882 28 6 -0.000066069 -0.000031093 0.000044985 29 6 0.000000395 -0.000021988 0.000066580 30 6 -0.000024242 0.000008801 -0.000045801 31 6 0.000087100 0.000032646 -0.000033732 32 1 0.000012071 0.000003458 0.000010178 33 1 0.000006204 -0.000022514 -0.000030091 34 1 0.000006610 0.000017875 0.000001955 35 1 -0.000004370 0.000012225 0.000017905 36 1 0.000010246 0.000004728 0.000003294 37 1 -0.000015314 0.000012525 0.000004677 38 1 -0.000014643 0.000003748 0.000001652 39 1 0.000025665 0.000009791 0.000027646 40 1 -0.000008459 -0.000000863 -0.000006377 41 1 -0.000013570 -0.000000952 0.000000441 42 1 -0.000008160 0.000022432 0.000009157 43 1 0.000023554 -0.000005120 -0.000019371 44 1 0.000002268 -0.000002572 0.000001947 45 1 -0.000006225 -0.000000518 0.000013586 46 1 0.000010883 -0.000007401 0.000019126 47 1 0.000018103 0.000000878 0.000005332 48 1 -0.000004042 0.000009864 -0.000024885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158921 RMS 0.000044219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092917 RMS 0.000022593 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 --- -0.00038 0.00229 0.00298 0.00337 0.00478 Eigenvalues --- 0.00567 0.00883 0.00977 0.01445 0.01476 Eigenvalues --- 0.01511 0.01654 0.01665 0.01729 0.01781 Eigenvalues --- 0.01807 0.01940 0.02146 0.02273 0.02298 Eigenvalues --- 0.02335 0.02356 0.02410 0.02443 0.02479 Eigenvalues --- 0.02610 0.02756 0.02868 0.02869 0.03348 Eigenvalues --- 0.03654 0.03704 0.03771 0.04185 0.04342 Eigenvalues --- 0.04473 0.04545 0.04719 0.04896 0.05190 Eigenvalues --- 0.05344 0.05785 0.06133 0.06615 0.07241 Eigenvalues --- 0.07472 0.08175 0.08235 0.08474 0.09505 Eigenvalues --- 0.10052 0.10679 0.10955 0.11158 0.11612 Eigenvalues --- 0.11734 0.11823 0.11928 0.12008 0.12356 Eigenvalues --- 0.12695 0.13479 0.14265 0.14679 0.15744 Eigenvalues --- 0.16189 0.17122 0.17243 0.17607 0.17851 Eigenvalues --- 0.18059 0.18245 0.18841 0.19195 0.19349 Eigenvalues --- 0.19497 0.19763 0.20281 0.20482 0.20621 Eigenvalues --- 0.21770 0.22424 0.22731 0.22996 0.23980 Eigenvalues --- 0.25181 0.25944 0.26058 0.26455 0.27788 Eigenvalues --- 0.28170 0.29101 0.29219 0.30633 0.31225 Eigenvalues --- 0.32903 0.33560 0.33641 0.33859 0.34081 Eigenvalues --- 0.34215 0.34814 0.34849 0.35175 0.35580 Eigenvalues --- 0.35858 0.35948 0.36164 0.36277 0.36344 Eigenvalues --- 0.36576 0.36888 0.36956 0.36977 0.37204 Eigenvalues --- 0.37252 0.37569 0.38290 0.40377 0.41393 Eigenvalues --- 0.41472 0.42258 0.42665 0.43692 0.44996 Eigenvalues --- 0.45050 0.45823 0.46140 0.46834 0.47440 Eigenvalues --- 0.48075 0.48630 0.50568 0.51585 0.51789 Eigenvalues --- 0.55663 0.59299 1.20808 Eigenvalue 1 is -3.82D-04 should be greater than 0.000000 Eigenvector: D92 D91 D90 D89 D102 1 -0.51032 -0.50680 -0.48285 -0.47933 -0.05744 D104 D86 D4 D111 D101 1 -0.05397 -0.05374 0.04256 0.04164 -0.02797 Angle between quadratic step and forces= 83.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01991517 RMS(Int)= 0.00019024 Iteration 2 RMS(Cart)= 0.00031777 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33072 -0.00007 0.00000 -0.00054 -0.00054 3.33017 R2 3.25275 0.00007 0.00000 0.00021 0.00021 3.25296 R3 2.57915 -0.00004 0.00000 -0.00019 -0.00019 2.57896 R4 2.56441 0.00003 0.00000 0.00014 0.00014 2.56455 R5 2.68157 0.00006 0.00000 0.00030 0.00030 2.68187 R6 1.84172 0.00001 0.00000 -0.00002 -0.00002 1.84170 R7 2.57222 0.00005 0.00000 0.00018 0.00018 2.57240 R8 2.75902 -0.00004 0.00000 -0.00022 -0.00022 2.75879 R9 2.54195 0.00004 0.00000 0.00006 0.00006 2.54201 R10 2.45197 -0.00002 0.00000 0.00001 0.00000 2.45197 R11 2.61414 -0.00006 0.00000 -0.00018 -0.00018 2.61397 R12 2.50155 0.00006 0.00000 0.00016 0.00016 2.50171 R13 2.50662 -0.00006 0.00000 -0.00011 -0.00011 2.50651 R14 2.56671 -0.00009 0.00000 -0.00026 -0.00026 2.56645 R15 2.18660 -0.00009 0.00000 -0.00007 -0.00007 2.18653 R16 2.97134 0.00005 0.00000 0.00014 0.00014 2.97148 R17 2.93635 0.00001 0.00000 0.00001 0.00001 2.93636 R18 2.91727 0.00008 0.00000 0.00021 0.00021 2.91749 R19 2.90845 0.00003 0.00000 0.00008 0.00008 2.90854 R20 2.85793 0.00003 0.00000 0.00014 0.00014 2.85806 R21 2.06199 -0.00000 0.00000 0.00001 0.00001 2.06200 R22 2.06022 -0.00000 0.00000 -0.00003 -0.00003 2.06019 R23 2.05524 -0.00001 0.00000 -0.00001 -0.00001 2.05523 R24 2.63724 0.00009 0.00000 0.00029 0.00029 2.63753 R25 2.64419 -0.00004 0.00000 -0.00020 -0.00020 2.64399 R26 2.05834 -0.00001 0.00000 -0.00006 -0.00006 2.05827 R27 2.06243 -0.00001 0.00000 -0.00004 -0.00004 2.06240 R28 2.06348 -0.00001 0.00000 -0.00004 -0.00004 2.06343 R29 2.61759 -0.00004 0.00000 -0.00015 -0.00015 2.61744 R30 2.63239 0.00003 0.00000 0.00013 0.00013 2.63252 R31 2.04320 -0.00000 0.00000 0.00001 0.00001 2.04321 R32 2.59422 0.00002 0.00000 0.00013 0.00013 2.59435 R33 2.78529 0.00006 0.00000 0.00034 0.00034 2.78562 R34 2.61641 0.00005 0.00000 0.00018 0.00018 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61506 -0.00007 0.00000 -0.00024 -0.00024 2.61482 R37 2.04514 0.00000 0.00000 0.00001 0.00001 2.04515 R38 2.03884 0.00000 0.00000 -0.00000 -0.00000 2.03884 R39 2.03737 0.00000 0.00000 -0.00010 -0.00010 2.03727 R40 2.65645 -0.00000 0.00000 0.00011 0.00011 2.65656 R41 2.65447 0.00006 0.00000 0.00017 0.00017 2.65465 R42 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03958 R43 2.61844 -0.00006 0.00000 -0.00017 -0.00017 2.61827 R44 2.04570 0.00001 0.00000 0.00002 0.00002 2.04573 R45 2.62146 -0.00003 0.00000 -0.00006 -0.00006 2.62140 R46 2.04364 -0.00002 0.00000 -0.00010 -0.00010 2.04354 R47 2.65408 0.00004 0.00000 0.00011 0.00011 2.65420 R48 2.04598 0.00002 0.00000 0.00003 0.00003 2.04601 R49 2.65098 -0.00001 0.00000 -0.00011 -0.00011 2.65087 R50 2.04624 0.00003 0.00000 0.00007 0.00007 2.04630 R51 2.69835 0.00001 0.00000 -0.00000 -0.00000 2.69835 A1 1.55911 -0.00000 0.00000 0.00003 0.00003 1.55914 A2 1.88874 -0.00001 0.00000 -0.00011 -0.00011 1.88864 A3 2.10579 -0.00001 0.00000 -0.00013 -0.00013 2.10567 A4 1.90582 -0.00002 0.00000 -0.00002 -0.00002 1.90580 A5 2.27156 0.00003 0.00000 0.00015 0.00015 2.27171 A6 1.96536 0.00002 0.00000 0.00010 0.00010 1.96547 A7 1.79820 -0.00003 0.00000 -0.00012 -0.00012 1.79808 A8 1.79866 0.00004 0.00000 0.00012 0.00012 1.79878 A9 1.87134 -0.00000 0.00000 -0.00017 -0.00017 1.87117 A10 1.90252 -0.00003 0.00000 -0.00037 -0.00037 1.90215 A11 1.92512 0.00002 0.00000 0.00008 0.00008 1.92519 A12 1.92184 0.00002 0.00000 0.00018 0.00018 1.92202 A13 1.90861 -0.00002 0.00000 -0.00002 -0.00002 1.90858 A14 1.93343 0.00002 0.00000 0.00029 0.00029 1.93372 A15 1.94984 0.00001 0.00000 0.00009 0.00009 1.94993 A16 1.98273 0.00000 0.00000 -0.00008 -0.00008 1.98265 A17 1.85329 -0.00000 0.00000 -0.00004 -0.00004 1.85325 A18 1.92274 -0.00001 0.00000 0.00003 0.00003 1.92278 A19 1.88717 0.00001 0.00000 0.00015 0.00015 1.88732 A20 1.86220 -0.00000 0.00000 -0.00015 -0.00015 1.86205 A21 1.96106 0.00001 0.00000 -0.00002 -0.00002 1.96104 A22 1.88609 0.00002 0.00000 0.00010 0.00010 1.88619 A23 1.87173 -0.00002 0.00000 0.00001 0.00001 1.87173 A24 1.89778 -0.00003 0.00000 -0.00049 -0.00049 1.89729 A25 1.94471 0.00001 0.00000 0.00030 0.00030 1.94501 A26 1.90084 0.00001 0.00000 0.00011 0.00011 1.90095 A27 2.15153 -0.00003 0.00000 -0.00032 -0.00032 2.15120 A28 2.10920 0.00001 0.00000 0.00011 0.00011 2.10931 A29 2.02242 0.00002 0.00000 0.00021 0.00021 2.02263 A30 1.93473 -0.00002 0.00000 -0.00014 -0.00014 1.93459 A31 1.93255 0.00000 0.00000 -0.00004 -0.00004 1.93251 A32 1.91377 -0.00001 0.00000 -0.00011 -0.00011 1.91366 A33 1.89910 0.00001 0.00000 0.00008 0.00008 1.89918 A34 1.89485 0.00002 0.00000 0.00019 0.00019 1.89504 A35 1.88781 0.00000 0.00000 0.00003 0.00003 1.88784 A36 1.97695 0.00001 0.00000 0.00007 0.00007 1.97702 A37 2.10038 0.00005 0.00000 0.00028 0.00028 2.10066 A38 2.20517 -0.00006 0.00000 -0.00033 -0.00033 2.20484 A39 2.08506 0.00002 0.00000 0.00004 0.00004 2.08510 A40 2.03248 0.00001 0.00000 0.00017 0.00017 2.03265 A41 2.16564 -0.00003 0.00000 -0.00021 -0.00021 2.16543 A42 2.13613 -0.00000 0.00000 -0.00005 -0.00005 2.13608 A43 2.06516 -0.00004 0.00000 -0.00028 -0.00028 2.06488 A44 2.08187 0.00004 0.00000 0.00033 0.00033 2.08219 A45 1.99614 0.00001 0.00000 -0.00013 -0.00013 1.99602 A46 2.08290 0.00002 0.00000 -0.00006 -0.00006 2.08284 A47 2.20414 -0.00002 0.00000 0.00019 0.00019 2.20433 A48 2.04284 -0.00001 0.00000 -0.00005 -0.00005 2.04279 A49 2.11267 0.00002 0.00000 0.00020 0.00020 2.11288 A50 2.12767 -0.00001 0.00000 -0.00015 -0.00015 2.12752 A51 2.06388 -0.00001 0.00000 -0.00013 -0.00013 2.06375 A52 2.11842 0.00002 0.00000 0.00017 0.00017 2.11859 A53 2.10088 -0.00001 0.00000 -0.00004 -0.00004 2.10084 A54 1.92584 -0.00000 0.00000 -0.00002 -0.00002 1.92581 A55 2.14687 0.00003 0.00000 0.00021 0.00021 2.14708 A56 2.21047 -0.00003 0.00000 -0.00019 -0.00019 2.21028 A57 1.92715 -0.00003 0.00000 -0.00008 -0.00008 1.92707 A58 2.10137 0.00004 0.00000 -0.00017 -0.00017 2.10121 A59 2.25466 -0.00001 0.00000 0.00025 0.00025 2.25491 A60 2.06569 -0.00003 0.00000 -0.00021 -0.00021 2.06548 A61 2.08204 -0.00001 0.00000 -0.00002 -0.00002 2.08202 A62 2.13546 0.00004 0.00000 0.00023 0.00023 2.13569 A63 2.12158 -0.00004 0.00000 0.00018 0.00018 2.12176 A64 2.09429 0.00002 0.00000 -0.00011 -0.00011 2.09418 A65 2.06732 0.00002 0.00000 -0.00007 -0.00007 2.06724 A66 1.99624 0.00001 0.00000 0.00005 0.00005 1.99629 A67 2.12718 -0.00001 0.00000 -0.00011 -0.00011 2.12707 A68 2.15976 -0.00000 0.00000 0.00006 0.00006 2.15982 A69 2.11255 -0.00001 0.00000 0.00000 0.00000 2.11256 A70 2.10178 -0.00000 0.00000 0.00045 0.00045 2.10223 A71 2.06885 0.00001 0.00000 -0.00045 -0.00045 2.06840 A72 2.11237 -0.00003 0.00000 -0.00002 -0.00002 2.11235 A73 2.07913 0.00000 0.00000 -0.00014 -0.00014 2.07899 A74 2.09169 0.00003 0.00000 0.00016 0.00016 2.09185 A75 2.09273 -0.00000 0.00000 0.00008 0.00008 2.09281 A76 2.09661 0.00001 0.00000 -0.00004 -0.00004 2.09657 A77 2.09385 -0.00000 0.00000 -0.00004 -0.00004 2.09381 A78 2.09271 0.00001 0.00000 0.00009 0.00009 2.09280 A79 2.09729 -0.00001 0.00000 -0.00013 -0.00013 2.09716 A80 2.09318 0.00000 0.00000 0.00005 0.00005 2.09323 A81 2.08869 0.00001 0.00000 -0.00007 -0.00007 2.08862 A82 2.09673 -0.00001 0.00000 -0.00000 -0.00000 2.09673 A83 2.09777 0.00000 0.00000 0.00007 0.00007 2.09784 A84 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 A85 3.14116 0.00000 0.00000 0.00020 0.00020 3.14136 D1 0.00915 0.00000 0.00000 0.00030 0.00030 0.00945 D2 3.11356 -0.00000 0.00000 0.00087 0.00087 3.11443 D3 -0.00538 -0.00000 0.00000 0.00021 0.00021 -0.00517 D4 3.13501 0.00001 0.00000 0.00327 0.00327 3.13829 D5 -2.77636 -0.00001 0.00000 -0.00078 -0.00078 -2.77714 D6 -0.69631 -0.00001 0.00000 -0.00086 -0.00086 -0.69716 D7 1.43011 0.00000 0.00000 -0.00069 -0.00069 1.42942 D8 -3.14039 -0.00000 0.00000 -0.00091 -0.00091 -3.14130 D9 -0.00365 0.00000 0.00000 0.00019 0.00019 -0.00347 D10 -1.00483 0.00000 0.00000 -0.00138 -0.00138 -1.00621 D11 1.08897 -0.00002 0.00000 -0.00193 -0.00193 1.08704 D12 3.13568 -0.00001 0.00000 -0.00174 -0.00174 3.13394 D13 2.14277 0.00000 0.00000 -0.00274 -0.00274 2.14003 D14 -2.04662 -0.00002 0.00000 -0.00329 -0.00329 -2.04991 D15 0.00009 -0.00001 0.00000 -0.00310 -0.00310 -0.00301 D16 0.00009 -0.00000 0.00000 -0.00024 -0.00024 -0.00016 D17 -3.13701 0.00000 0.00000 0.00026 0.00026 -3.13675 D18 3.13621 -0.00000 0.00000 0.00100 0.00100 3.13721 D19 -0.00089 0.00001 0.00000 0.00150 0.00150 0.00061 D20 -0.01023 0.00000 0.00000 -0.00073 -0.00073 -0.01096 D21 -3.11198 0.00000 0.00000 -0.00135 -0.00135 -3.11334 D22 0.00606 -0.00000 0.00000 0.00091 0.00091 0.00697 D23 -3.13493 -0.00000 0.00000 -0.00076 -0.00076 -3.13569 D24 0.00616 -0.00000 0.00000 -0.00008 -0.00008 0.00608 D25 -3.13854 -0.00000 0.00000 -0.00010 -0.00010 -3.13864 D26 0.00343 0.00000 0.00000 0.00018 0.00018 0.00361 D27 3.14033 -0.00000 0.00000 -0.00034 -0.00034 3.13999 D28 -0.00615 -0.00000 0.00000 -0.00006 -0.00006 -0.00621 D29 3.13861 -0.00000 0.00000 -0.00004 -0.00004 3.13858 D30 -0.92220 -0.00000 0.00000 0.00060 0.00060 -0.92160 D31 1.26607 -0.00001 0.00000 0.00065 0.00065 1.26672 D32 -2.97587 -0.00001 0.00000 0.00040 0.00040 -2.97547 D33 -2.98978 0.00002 0.00000 0.00104 0.00104 -2.98874 D34 -0.80151 0.00002 0.00000 0.00109 0.00109 -0.80042 D35 1.23973 0.00001 0.00000 0.00084 0.00084 1.24057 D36 1.16513 0.00000 0.00000 0.00058 0.00058 1.16571 D37 -2.92979 -0.00000 0.00000 0.00063 0.00063 -2.92916 D38 -0.88854 -0.00001 0.00000 0.00038 0.00038 -0.88816 D39 1.14019 0.00001 0.00000 0.00100 0.00100 1.14119 D40 -0.94681 0.00001 0.00000 0.00120 0.00120 -0.94560 D41 -3.04200 0.00001 0.00000 0.00120 0.00120 -3.04080 D42 -3.09467 0.00000 0.00000 0.00068 0.00068 -3.09399 D43 1.10152 -0.00000 0.00000 0.00089 0.00089 1.10241 D44 -0.99367 -0.00000 0.00000 0.00088 0.00088 -0.99279 D45 -0.98118 0.00000 0.00000 0.00096 0.00096 -0.98022 D46 -3.06818 -0.00001 0.00000 0.00117 0.00117 -3.06701 D47 1.11982 -0.00000 0.00000 0.00116 0.00116 1.12098 D48 -3.10451 0.00000 0.00000 0.00012 0.00012 -3.10439 D49 0.04696 0.00000 0.00000 -0.00006 -0.00006 0.04690 D50 1.12480 0.00001 0.00000 0.00030 0.00030 1.12510 D51 -2.00691 0.00001 0.00000 0.00011 0.00011 -2.00680 D52 -0.99649 -0.00001 0.00000 -0.00010 -0.00010 -0.99659 D53 2.15498 -0.00001 0.00000 -0.00028 -0.00028 2.15470 D54 1.12783 0.00000 0.00000 0.00123 0.00123 1.12906 D55 -0.98170 0.00000 0.00000 0.00126 0.00126 -0.98044 D56 -3.06348 0.00000 0.00000 0.00131 0.00131 -3.06217 D57 -1.09322 -0.00000 0.00000 0.00125 0.00125 -1.09197 D58 3.08043 0.00000 0.00000 0.00127 0.00127 3.08170 D59 0.99865 0.00000 0.00000 0.00132 0.00132 0.99997 D60 -3.12214 0.00000 0.00000 0.00132 0.00132 -3.12082 D61 1.05152 0.00001 0.00000 0.00134 0.00134 1.05286 D62 -1.03027 0.00001 0.00000 0.00140 0.00140 -1.02887 D63 1.92198 -0.00000 0.00000 -0.00113 -0.00113 1.92085 D64 -1.26202 -0.00001 0.00000 -0.00047 -0.00047 -1.26249 D65 -2.15856 -0.00000 0.00000 -0.00105 -0.00105 -2.15961 D66 0.94063 -0.00000 0.00000 -0.00039 -0.00039 0.94024 D67 -0.11407 0.00000 0.00000 -0.00094 -0.00094 -0.11501 D68 2.98512 -0.00000 0.00000 -0.00028 -0.00028 2.98484 D69 0.00658 0.00000 0.00000 -0.00001 -0.00001 0.00657 D70 -3.13551 0.00000 0.00000 -0.00002 -0.00002 -3.13553 D71 3.13874 0.00000 0.00000 0.00016 0.00016 3.13891 D72 -0.00334 0.00000 0.00000 0.00015 0.00015 -0.00319 D73 3.13554 -0.00000 0.00000 0.00002 0.00002 3.13555 D74 0.00313 -0.00000 0.00000 -0.00010 -0.00010 0.00303 D75 0.00312 -0.00000 0.00000 -0.00015 -0.00015 0.00297 D76 -3.12928 -0.00000 0.00000 -0.00027 -0.00027 -3.12955 D77 -3.14050 -0.00000 0.00000 -0.00009 -0.00009 -3.14059 D78 0.00152 -0.00000 0.00000 -0.00002 -0.00002 0.00150 D79 0.00158 -0.00000 0.00000 -0.00008 -0.00008 0.00149 D80 -3.13959 -0.00000 0.00000 -0.00001 -0.00001 -3.13960 D81 -0.00123 0.00000 0.00000 0.00008 0.00008 -0.00114 D82 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D83 3.13109 0.00000 0.00000 0.00020 0.00020 3.13129 D84 -0.00795 0.00000 0.00000 0.00012 0.00012 -0.00783 D85 0.00101 0.00000 0.00000 -0.00066 -0.00066 0.00035 D86 -3.13926 -0.00001 0.00000 -0.00407 -0.00407 3.13986 D87 -3.14124 0.00000 0.00000 0.00115 0.00115 -3.14009 D88 0.00168 -0.00001 0.00000 -0.00226 -0.00226 -0.00057 D89 -3.07126 -0.00001 0.00000 -0.03360 -0.03360 -3.10486 D90 0.07120 -0.00001 0.00000 -0.03385 -0.03385 0.03735 D91 0.07101 -0.00001 0.00000 -0.03549 -0.03549 0.03552 D92 -3.06971 -0.00001 0.00000 -0.03575 -0.03575 -3.10546 D93 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D95 -0.00026 -0.00000 0.00000 -0.00007 -0.00007 -0.00033 D96 -3.14145 -0.00000 0.00000 -0.00007 -0.00007 -3.14151 D97 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D98 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D99 -0.00284 0.00000 0.00000 0.00007 0.00007 -0.00277 D100 3.13834 0.00000 0.00000 0.00007 0.00007 3.13842 D101 -3.13814 -0.00000 0.00000 -0.00201 -0.00201 -3.14014 D102 0.00825 -0.00000 0.00000 -0.00414 -0.00414 0.00411 D103 0.00260 -0.00000 0.00000 -0.00176 -0.00175 0.00084 D104 -3.13421 -0.00000 0.00000 -0.00388 -0.00388 -3.13809 D105 3.13882 0.00000 0.00000 0.00171 0.00171 3.14053 D106 -0.00190 -0.00000 0.00000 0.00082 0.00082 -0.00108 D107 -0.00193 0.00000 0.00000 0.00146 0.00146 -0.00047 D108 3.14054 -0.00000 0.00000 0.00057 0.00057 3.14110 D109 -0.00150 0.00000 0.00000 0.00093 0.00093 -0.00057 D110 -3.14070 -0.00000 0.00000 -0.00025 -0.00025 -3.14095 D111 3.13539 0.00000 0.00000 0.00302 0.00302 3.13841 D112 -0.00381 0.00000 0.00000 0.00184 0.00184 -0.00197 D113 0.00016 -0.00000 0.00000 -0.00034 -0.00034 -0.00018 D114 -3.14047 -0.00000 0.00000 -0.00059 -0.00059 -3.14106 D115 3.14088 0.00000 0.00000 0.00056 0.00056 3.14144 D116 0.00024 0.00000 0.00000 0.00031 0.00031 0.00055 D117 -0.00032 -0.00000 0.00000 0.00023 0.00023 -0.00009 D118 3.14131 -0.00000 0.00000 -0.00017 -0.00017 3.14114 D119 3.13889 0.00000 0.00000 0.00141 0.00141 3.14029 D120 -0.00267 0.00000 0.00000 0.00101 0.00101 -0.00166 D121 0.00098 0.00000 0.00000 -0.00052 -0.00052 0.00046 D122 -3.14065 0.00000 0.00000 -0.00012 -0.00012 -3.14077 D123 -3.14157 0.00000 0.00000 -0.00027 -0.00027 3.14135 D124 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00012 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.131709 0.001800 NO RMS Displacement 0.019946 0.001200 NO Predicted change in Energy=-3.241207D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 -DE/DX = -0.0001 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0001 ! ! R3 R(2,16) 1.3647 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3571 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4192 -DE/DX = 0.0001 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4599 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3452 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = -0.0001 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0001 ! ! R13 R(8,21) 1.3264 -DE/DX = -0.0001 ! ! R14 R(8,25) 1.3581 -DE/DX = -0.0001 ! ! R15 R(9,31) 1.1571 -DE/DX = -0.0001 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5539 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0001 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0001 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0001 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0001 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = -0.0001 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4058 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0001 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = -0.0001 ! ! R44 R(26,45) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3322 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2108 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.646 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1943 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1593 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.613 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0223 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0623 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2104 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9852 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3055 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1236 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3539 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.794 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7227 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5977 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1833 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1669 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1356 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6877 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3594 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0708 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2424 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7067 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4407 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9162 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2549 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8548 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8881 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8437 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7249 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6446 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.815 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5778 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1653 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.275 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3592 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.328 -DE/DX = -0.0001 ! ! A39 A(2,16,13) 119.4676 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4622 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0701 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3882 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3088 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3009 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3634 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3379 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2987 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0431 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0589 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.898 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2444 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.386 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3695 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.341 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0187 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6396 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4131 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3902 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1966 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3432 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.291 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3657 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.568 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9877 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4443 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.379 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.872 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7488 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0406 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4489 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5104 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0286 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1171 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8543 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9089 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1245 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9666 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9087 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1583 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.933 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6689 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1975 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9856 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9868 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5415 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4439 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2965 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.8105 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.1182 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9444 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.8996 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9834 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1985 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6513 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.283 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5616 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6145 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4512 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1726 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0089 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7228 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.749 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0351 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6278 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3811 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3996 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6619 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3483 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8308 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2069 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9079 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3557 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8272 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8037 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5776 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4821 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2421 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.8608 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0795 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7903 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8284 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8881 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3853 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1791 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2248 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2723 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1633 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8824 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1622 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7266 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2277 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8683 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6874 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4635 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9809 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1002 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4554 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6906 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1754 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4496 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5656 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5685 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2942 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8097 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3244 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9499 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0563 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3356 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.7365 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8716 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5894 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0187 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3763 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6527 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8461 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1829 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6539 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1735 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1704 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.31 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9426 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0861 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0856 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8858 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0656 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9243 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4099 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4488 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0198 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9007 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9137 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0328 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.8952 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.14 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.0353 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.9295 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.99 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0333 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0189 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9955 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9813 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0422 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1585 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.818 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.917 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.2353 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0483 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7994 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9392 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0621 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0267 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.972 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0328 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9633 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8178 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1127 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0101 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9696 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9912 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0317 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.005 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.974 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9256 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0953 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0263 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9528 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9859 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0068 -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 0.345394D+01 0.877905D+01 0.292838D+02 x -0.212623D+01 -0.540433D+01 -0.180269D+02 y -0.147254D+01 -0.374283D+01 -0.124847D+02 z 0.228922D+01 0.581861D+01 0.194088D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436758D+03 0.647208D+02 0.720116D+02 aniso 0.262914D+03 0.389599D+02 0.433487D+02 xx 0.564452D+03 0.836432D+02 0.930656D+02 yx 0.476836D+02 0.706598D+01 0.786196D+01 yy 0.314962D+03 0.466725D+02 0.519302D+02 zx -0.468661D+02 -0.694484D+01 -0.772718D+01 zy -0.546227D+02 -0.809425D+01 -0.900606D+01 zz 0.430859D+03 0.638467D+02 0.710390D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.57273820 -1.03776497 3.69964951 9 -2.84523494 0.54699521 7.28012230 9 -11.56814462 -1.03638655 7.43608744 8 -2.95359375 -0.27403797 -0.80631002 7 -2.92102930 4.71348772 1.69849342 7 2.83243138 -1.99473806 -0.72917255 7 -3.96933579 4.94656982 -0.63881728 7 -5.27548527 8.11875426 1.88644608 7 10.56720112 -2.36930143 -12.89612215 6 -2.44447672 0.00619835 1.81153265 6 -0.56153020 -2.16068001 2.57835678 6 -1.20612688 2.62896426 2.26949737 6 -4.90536515 -0.26007137 3.35543080 6 -1.54912462 -4.77720767 1.77988991 6 2.09428437 -1.76884664 1.59811460 6 -5.00485736 0.00831918 5.97709412 6 -7.19936040 -0.81805823 2.16464451 6 5.39804439 -1.58225817 -1.01420447 6 -7.19162355 -0.23676717 7.39476065 6 -9.45262247 -1.08494974 3.49920213 6 -3.72600848 6.62366787 3.16979664 6 6.64624745 -1.03622449 1.19346934 6 -9.39586812 -0.78571274 6.09646472 6 6.53424624 -1.75296439 -3.55147170 6 -5.36913336 7.00884952 -0.42598111 6 9.15326375 -1.50669102 -3.92139903 6 4.99139536 -2.16897624 -5.67108816 6 10.19908687 -1.66296596 -6.31681894 6 6.01695105 -2.33036887 -8.07821034 6 8.63360509 -2.07692288 -8.41968963 6 9.70144588 -2.23888743 -10.89245966 1 -0.44537632 -2.11952337 4.63665691 1 0.44262435 2.80483768 1.04671702 1 -0.61163303 2.84732438 4.22472271 1 -1.66296724 -4.92306110 -0.27011286 1 -3.41941938 -5.12566834 2.57626193 1 -0.27177087 -6.24215267 2.47289067 1 -3.56747888 1.33890024 -1.44935206 1 -7.20414790 -1.06360612 0.13625945 1 -7.16285911 -0.00590219 9.42567009 1 -11.20943334 -1.51920304 2.54649985 1 -3.14528300 6.85124236 5.11088802 1 8.62226483 -0.63871794 1.49049582 1 -6.47621923 7.72457620 -1.98224341 1 10.39982938 -1.19770137 -2.32907377 1 2.97384103 -2.36337266 -5.41004397 1 12.22029427 -1.47077990 -6.56942524 1 4.80267129 -2.64975970 -9.69394579 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345394D+01 0.877905D+01 0.292838D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345394D+01 0.877905D+01 0.292838D+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 0.436758D+03 0.647208D+02 0.720116D+02 aniso 0.262914D+03 0.389599D+02 0.433487D+02 xx 0.462053D+03 0.684692D+02 0.761822D+02 yx -0.315492D+01 -0.467511D+00 -0.520176D+00 yy 0.293659D+03 0.435158D+02 0.484179D+02 zx -0.685315D+02 -0.101553D+02 -0.112993D+02 zy 0.289397D+02 0.428842D+01 0.477151D+01 zz 0.554561D+03 0.821774D+02 0.914347D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7497949738,-1. 7057345937,2.5530565393\F,-3.5797401024,-1.1469884369,1.7499023719\F,- 7.0622617979,-1.1998990738,-1.3941788555\O,-0.9212144988,0.2994434516, -1.306779472\N,-2.1404490268,2.0823993458,0.7075610076\N,1.5614044107, -1.0122528009,0.2169175269\N,-1.8268308835,2.8071322092,-0.4011126381\ N,-3.4480709078,3.8416595481,0.7747519204\N,8.7164098382,0.9101188234, -1.6152318842\C,-1.5893922674,-0.2016009846,-0.1595518495\C,-0.8888793 281,-1.5531921169,0.2339174088\C,-1.4516833415,0.8278389373,0.99618845 31\C,-3.075548124,-0.4698736371,-0.4797881687\C,-0.8137354355,-2.52381 60513,-0.9581540534\C,0.4828153372,-1.3691834439,0.8436715089\C,-3.992 6437925,-0.9265297208,0.467847483\C,-3.5783040404,-0.2726159595,-1.770 6062214\C,2.6680499714,-0.9678234408,1.0457766025\C,-5.327448406,-1.17 92350166,0.1974147062\C,-4.9113825514,-0.5112947054,-2.096768751\C,-3. 1081791131,2.7180257152,1.3923131474\C,2.4132598867,-1.3127835678,2.34 9875107\C,-5.7592674215,-0.9609572616,-1.0998333606\C,3.9730678672,-0. 5707563888,0.4874962249\C,-2.6403370154,3.8480492984,-0.3171944447\C,5 .1430708391,-0.5899729322,1.2664794734\C,4.0679267484,-0.1597690415,-0 .852368012\C,6.3637489181,-0.2105569813,0.7317633473\C,5.2845636199,0. 2215677194,-1.3989453433\C,6.4437346653,0.1995111739,-0.6091362484\C,7 .6990812823,0.5918571961,-1.1650925351\H,-1.5153675823,-2.0078634029,1 .0029476819\H,-0.3944031878,1.0488914747,1.144095817\H,-1.8639570145,0 .439990736,1.9248689793\H,-0.1802610749,-2.1205566653,-1.7471416705\H, -1.8082115542,-2.7115092236,-1.366722092\H,-0.3952326003,-3.4773270607 ,-0.6294922276\H,-1.0972759269,1.256021578,-1.3684005149\H,-2.89898769 76,0.0696684189,-2.5389780807\H,-5.996564319,-1.5310120906,0.971170051 7\H,-5.2825507749,-0.3542989394,-3.1011762049\H,-3.5222435678,2.338859 2578,2.3136301462\H,3.0906515353,-1.3574828717,3.1874355856\H,-2.64548 01499,4.6289668827,-1.0621908492\H,5.1078655359,-0.9076953528,2.300744 6535\H,3.1748033815,-0.1417731307,-1.461904371\H,7.2558007447,-0.23180 34746,1.3449504721\H,5.3414549482,0.536972601,-2.433250367\\Version=ES 64L-G16RevA.03\HF=-1795.825417\RMSD=1.476e-09\RMSF=4.422e-05\ZeroPoint =0.3557047\Thermal=0.381427\Dipole=-2.126227,-1.4725424,2.2892155\Dipo leDeriv=-0.3843788,-0.198342,0.3330834,-0.0693649,0.1117535,0.1807019, -0.17677,0.0891649,-0.3295694,-0.4940217,0.0080301,-0.3429214,0.041869 3,-0.2550251,0.2236901,-0.3521982,0.2288278,-1.4427819,-1.7717024,-0.3 118331,-0.3560968,-0.2982333,-0.2382695,-0.0405957,-0.3320068,-0.03931 71,-0.3515602,-0.8984519,-0.1386256,0.085947,-0.0584929,-0.9730921,0.1 779039,0.1105522,0.141143,-0.8975113,-0.2630308,0.2311881,-0.0855989,0 .3973513,-0.7586928,-0.0369727,-0.1668217,0.0965714,-0.0790702,-0.8526 317,-0.1982951,0.340107,-0.1742957,-0.3672568,0.1924978,0.2175082,0.17 64741,-0.8573692,-0.5488014,0.259418,0.2188197,0.103386,-0.38933,-0.09 5032,0.3295981,-0.402127,-0.4407878,-0.5399628,0.1994901,0.1086195,0.1 939178,-0.83487,0.0758696,0.0386042,0.2120073,-0.5970141,-1.1231794,-0 .2149779,0.3171605,-0.2210955,-0.4886228,0.0966804,0.3143439,0.0931513 ,-0.5530067,0.8681348,0.1975652,-0.1250261,0.070022,0.6526715,-0.17175 39,-0.2001195,-0.1116683,0.6420749,0.1508565,-0.0143447,0.0370414,-0.0 872282,0.0985756,0.0373758,-0.0873881,-0.0884321,-0.0139818,0.2477675, -0.2382733,0.0228516,-0.228973,0.6387199,-0.0444169,0.1257676,-0.03263 56,0.1029671,-0.139376,-0.0520085,0.1669691,0.0885687,-0.205871,0.1281 135,-0.0528923,0.0365526,-0.3968836,-0.1040321,0.0257833,-0.092573,0.1 238027,0.0439428,-0.0268067,-0.008816,0.0394138,0.0823085,0.3778106,0. 0298337,0.0702545,0.0983861,-0.0221482,-0.2387812,0.4232556,-0.2701922 ,1.1354712,0.6600447,0.0707764,0.290695,0.0527332,0.2138542,-0.2869293 ,0.299991,-0.2975655,1.5050139,0.0824469,0.0362935,0.0548278,0.0265251 ,-0.1375114,-0.0477611,0.1484162,-0.0193474,0.1423613,0.1999059,0.0471 151,-0.0103344,-0.0149212,0.0577045,0.0116579,0.2625068,0.1123718,-0.0 579438,-0.3799772,-0.0190381,-0.1709962,-0.0201689,-0.1661055,-0.00789 54,-0.159503,-0.0024347,-0.2900809,-0.400579,-0.0533986,-0.0285835,-0. 1114301,-0.1784111,-0.0398563,0.1727842,0.0164752,-0.0578981,0.3714138 ,-0.454834,-0.0680803,-0.3785706,0.7195391,0.0100036,-0.035234,0.01543 27,0.1924557,0.1705192,0.2277785,-0.4200896,0.159207,-0.2120946,-0.147 8309,-0.2415538,-0.107958,-0.0338472,1.900412,0.3549394,0.3517972,0.35 83302,0.2057043,-0.0385793,0.2777475,-0.0521315,0.6006335,0.9217713,0. 2382655,-0.3553265,0.2487012,0.1266443,-0.1434197,-0.3957433,-0.145340 4,0.3351484,0.2990122,-0.0893789,-0.2656071,-0.0976443,0.2579796,-0.11 04206,-0.2796079,-0.1222516,0.482062,-0.6799588,-0.108703,0.092975,-0. 0852478,-0.1573961,-0.0461137,-0.0353104,-0.0764488,0.0612182,-0.27802 08,-0.1080643,0.3161271,-0.1423908,-0.2156283,0.1146627,0.4401003,0.12 86191,-0.3544387,0.2694046,0.0554015,0.031919,0.1482695,-0.0665886,-0. 0547625,-0.2923708,-0.1101403,0.0981728,0.3618771,0.1636474,-0.2791975 ,0.0682882,-0.0657079,-0.1083319,0.070838,-0.0410112,0.078854,-0.64811 89,-0.2227914,0.3768577,-0.2180842,-0.0362194,0.0676629,0.3398892,0.05 91153,0.0149014,1.3096991,0.3587081,-0.5510952,0.3677078,0.2904543,-0. 1436417,-0.5490737,-0.1394808,0.3297695,0.0410622,-0.0219271,0.0357572 ,-0.0425841,0.0363124,-0.0026137,0.0554465,0.0463874,-0.0610577,-0.098 1379,0.0369706,-0.0533718,-0.1128728,-0.0289315,-0.0414057,-0.0504605, -0.0057938,0.084161,0.1107155,0.0314015,0.0924478,0.0516984,0.0386794, 0.0226271,0.0319198,0.0401942,0.016049,0.0344316,-0.031095,0.0951383,- 0.0637855,0.058174,0.0498567,0.0743932,-0.0060209,-0.0257866,-0.121055 6,-0.0614788,-0.0936387,-0.0996603,0.0887208,-0.053,-0.1540794,-0.0554 206,-0.0054674,0.0505915,0.1109598,-0.0208118,0.1146445,-0.1394196,0.0 26729,-0.011078,0.047596,0.0455277,0.4240205,-0.0306955,-0.039873,-0.0 786851,0.7186563,0.0838523,-0.0547161,0.1210639,0.3852449,0.1356212,-0 .0183816,0.0638569,-0.0167419,0.146498,0.0454888,0.0550466,0.0436063,0 .0695759,0.0763049,-0.0447452,0.0307507,-0.0423741,0.2022494,0.0417021 ,0.0336137,0.0428031,0.0808302,0.0726791,-0.0192871,-0.0595665,-0.0144 062,0.1921727,0.0358256,-0.0756612,0.0309526,-0.0002362,0.1596668,0.01 51861,0.0297264,0.0206361,0.1113596,0.0563128,0.030528,0.0629369,0.102 6981,0.0294251,-0.0206392,-0.0800123,-0.0330062,0.22258,0.0071858,-0.0 441875,0.0120286,0.1319652,0.1388811,0.0225193,0.0289266,0.0168542,0.0 690724,0.0696998,0.0321896,0.0652797,0.0670686,0.1223241,-0.0192865,0. 0307253,-0.0158148,0.1425792,0.0707176,0.0168086,0.0709553,-0.0582055, 0.0629847,0.0016535,-0.0701364,0.0107437,0.1727843,0.0123682,-0.096461 6,0.0102207,0.09106,-0.0236708,-0.0140596,-0.0722866,-0.0126712,0.1683 284,0.0196847,-0.0762932,0.0180879,0.0700509,0.0993039,-0.0184203,0.01 78423,-0.0228994,0.1514816,0.06805,0.0264976,0.068285,-0.0431455\Polar =564.4524663,47.6835717,314.9616284,-46.8661321,-54.6226821,430.858558 1\Quadrupole=-42.7720815,11.6618454,31.1102361,-4.1681466,20.6232519,- 5.1150143\PG=C01 [X(C22H17F2N5O1S1)]\NImag=1\\0.28172645,0.05701774,0. 06498964,-0.03260878,-0.05227562,0.23789294,0.00005189,-0.00004454,0.0 0005725,0.10122034,-0.00000705,-0.00000177,-0.00001219,-0.00248446,0.0 3732712,0.00013259,-0.00009692,0.00014031,0.08456279,-0.05174659,0.313 09241,-0.00002360,0.00002576,-0.00013399,-0.00303710,0.00042508,-0.004 69285,0.34024058,-0.00000416,0.00000397,-0.00002568,0.00009701,0.00008 167,-0.00055167,0.05972246,0.03660703,-0.00000321,0.00000518,-0.000025 12,-0.00326811,-0.00020739,-0.00243838,0.06554134,0.00172807,0.0788122 2,-0.00007728,0.00005516,-0.00015500,0.00090438,-0.00026387,0.00154973 ,-0.00202835,-0.00038142,-0.00034808,0.16301980,0.00002538,-0.00009593 ,0.00027903,0.00018635,0.00026272,0.00092311,-0.00106354,-0.00031051,- 0.00028808,-0.06164075,0.58187473,0.00011415,-0.00019192,-0.00024775,0 .00023299,0.00018341,0.00015984,0.00027545,-0.00004410,0.00029170,-0.1 0458620,-0.07445855,0.25085612,0.00009216,0.00016881,0.00013565,-0.000 35596,-0.00012706,0.00002638,-0.00021874,-0.00004486,-0.00005192,0.000 77662,-0.00140826,-0.00173808,0.45817143,-0.00002165,-0.00006591,0.000 09820,-0.00004024,0.00019224,0.00037429,-0.00032282,-0.00005637,-0.000 06313,-0.00124256,-0.00001225,0.00326942,-0.26604763,0.63169308,-0.000 03654,-0.00002172,0.00014499,0.00027009,0.00023732,0.00013047,-0.00008 984,-0.00002612,-0.00002181,-0.00125736,0.00459333,0.00110273,-0.16005 080,-0.10914182,0.47115773,-0.02265754,-0.02368208,0.06753173,-0.00042 287,0.00019044,-0.00004940,-0.00028115,-0.00004586,-0.00005787,-0.0029 6530,0.00221256,-0.00118633,0.00043925,0.00041814,0.00011897,0.6070089 2,-0.00861356,0.01234360,0.03277192,-0.00009571,0.00008821,-0.00002761 ,0.00003459,0.00000860,0.00000426,0.00251605,-0.00050609,0.00053326,0. 00038895,-0.00004380,0.00009204,0.11617327,0.13625681,-0.00111545,0.01 867041,-0.06287981,-0.00016936,0.00005434,0.00000623,-0.00008389,-0.00 001157,-0.00001410,-0.00219905,0.00051615,0.00002187,0.00001164,0.0000 2110,0.00004068,-0.05260243,-0.08413930,0.42214429,-0.00000268,-0.0000 3335,0.00000687,0.00021006,0.00019802,0.00001735,0.00018774,0.00003970 ,0.00003825,0.00134580,0.00589082,0.00091374,-0.10199752,0.01357278,0. 02850120,-0.00004092,0.00004650,-0.00002934,0.35178993,0.00001138,0.00 008000,0.00002684,-0.00023453,-0.00015408,-0.00013138,-0.00006870,-0.0 0000690,-0.00000725,0.00440316,-0.01727562,-0.00311576,-0.01776209,-0. 12500510,0.07735950,0.00021847,-0.00001852,0.00009722,-0.19833569,0.44 381123,-0.00004370,-0.00000705,0.00002664,-0.00006146,-0.00005855,0.00 038711,-0.00052952,-0.00009907,-0.00011051,0.00161146,-0.00338026,0.00 127767,0.05809551,0.03651546,-0.18392613,0.00011136,-0.00016259,0.0000 5346,-0.14852197,-0.05519673,0.36179547,0.00000948,-0.00001928,-0.0000 3215,0.00007225,0.00009831,-0.00018433,0.00027890,0.00004810,0.0000592 0,-0.00048611,0.00316317,0.00016513,-0.02205625,0.03514364,0.02243525, -0.00008689,0.00003350,-0.00005932,-0.03547236,0.06529843,0.02919744,0 .31438213,-0.00007613,-0.00003065,-0.00002221,-0.00022181,-0.00018764, 0.00007231,-0.00046723,-0.00009045,-0.00010048,-0.00043386,-0.00010288 ,-0.00104902,0.07955215,-0.07163975,-0.02147986,-0.00001858,-0.0002451 3,0.00002687,0.01601757,0.00159784,0.00821215,-0.16115747,0.45405190,0 .00003472,0.00004170,0.00000488,0.00008119,0.00005622,-0.00002733,0.00 018488,0.00003589,0.00004452,0.00016992,-0.00302779,0.00107349,-0.0201 6676,0.04115114,0.00963462,0.00000766,0.00008205,0.00001890,0.07518426 ,-0.05839170,-0.01354712,-0.12983277,-0.11962360,0.39182262,-0.0012163 1,-0.00018856,-0.00038344,-0.00002539,0.00000468,0.00001432,-0.0000497 2,-0.00000864,-0.00001083,-0.00004986,0.00010727,-0.00008018,-0.000037 43,0.00004515,-0.00000724,0.00018819,-0.00011422,0.00034007,-0.0000186 2,0.00000826,0.00003226,-0.00001856,0.00004401,-0.00001933,0.93756031, -0.00038559,-0.00003506,-0.00011017,-0.00000812,0.00000168,0.00000403, -0.00001519,-0.00000255,-0.00000329,-0.00001426,0.00003519,-0.00002576 ,-0.00001175,0.00001493,-0.00000199,0.00005348,-0.00005398,0.00010695, -0.00000581,0.00000262,0.00000996,-0.00000575,0.00001427,-0.00000655,0 .28693201,0.11085748,0.00055185,0.00009568,0.00013858,0.00001201,-0.00 000213,-0.00000504,0.00002162,0.00000374,0.00000484,0.00002118,-0.0000 4875,0.00003707,0.00001592,-0.00002003,0.00000277,-0.00003802,0.000065 85,-0.00017102,0.00000821,-0.00000323,-0.00001335,0.00000790,-0.000019 43,0.00000886,-0.40650441,-0.12659453,0.19909152,-0.00083294,0.0002141 5,0.00004036,-0.00068572,0.00252226,-0.00574741,0.00349209,0.00074776, 0.00097248,-0.09558194,-0.02018768,0.05562869,-0.00074000,0.01453303,0 .01501765,0.00320453,0.00009699,0.00053933,-0.00033059,0.00205683,0.00 102066,-0.00221977,0.00092906,-0.00020469,0.00000486,0.00000239,-0.000 00225,0.43089717,-0.00062905,-0.00042943,-0.00215772,0.00092632,-0.003 35626,-0.00288585,0.00148962,-0.00024797,0.00017766,0.00162087,-0.1015 3510,0.01048156,0.00906376,-0.03513431,-0.02244388,-0.00327996,-0.0011 6439,0.00127598,-0.00157375,0.00414756,-0.00127901,0.00020063,-0.00086 962,0.00238633,-0.00015625,-0.00005072,0.00006986,0.01073786,0.4475095 5,-0.00138134,0.00043541,0.00047884,-0.00146759,-0.00158526,0.00047069 ,-0.00051140,-0.00025586,0.00004140,0.04998364,0.04242635,-0.15308953, 0.00287285,0.00212727,0.01317797,0.00175059,0.00098334,-0.00082152,0.0 0214789,-0.00608578,0.00077092,-0.00003046,0.00349691,-0.00400332,0.00 004491,0.00001671,-0.00002039,0.00088374,-0.00667157,0.45684571,-0.001 70175,0.00034147,-0.00202246,-0.00029215,0.00058346,0.00133106,-0.0008 1039,-0.00003704,-0.00010966,0.00762443,-0.01755157,0.00703870,0.00013 255,-0.00090033,-0.00087915,-0.03274408,-0.00427093,-0.00476232,-0.000 05715,-0.00023675,-0.00025565,0.00028339,-0.00024875,0.00017954,0.0001 4127,0.00004722,-0.00006072,-0.08156469,0.01999968,-0.00640695,0.50459 302,0.00425537,-0.00000915,0.00240720,0.00255597,-0.00050156,0.0010985 9,-0.00091620,-0.00018077,-0.00015380,-0.00012573,-0.02139093,0.014743 26,-0.00019412,-0.00112441,-0.00257266,-0.00957792,-0.00663605,-0.0060 2455,-0.00010056,-0.00011857,-0.00012962,0.00020600,-0.00007762,0.0001 1668,0.00002423,-0.00000146,-0.00001106,0.01664756,-0.10376718,0.00783 131,0.05524098,0.42092369,-0.01967625,-0.00224530,-0.01187487,-0.00108 875,0.00080769,-0.00009035,-0.00012771,0.00001127,-0.00002086,-0.00518 531,0.03612247,-0.01638953,0.00018667,-0.00580248,-0.00481713,0.014759 51,-0.00086268,0.01393998,-0.00017775,0.00143791,-0.00059160,0.0006209 2,-0.00124821,0.00125112,0.00000861,0.00000117,-0.00000535,-0.00255263 ,-0.00085738,-0.07133383,-0.06481001,-0.03747047,0.52632489,-0.0003056 7,0.00015176,-0.00007019,-0.00087356,-0.00263639,0.00106913,-0.0011334 0,-0.00033857,-0.00024341,-0.00132823,0.00775765,0.02281196,-0.1144940 1,0.06411503,0.00716137,-0.00009064,-0.00062771,-0.00022443,0.00754554 ,-0.01208964,-0.00590316,0.00287259,0.00440504,0.00445421,0.00003959,0 .00001340,-0.00001915,-0.07809094,-0.01390468,-0.01415304,0.00079456,0 .01053806,0.01049172,0.59647256,0.00028875,-0.00079637,-0.00004902,-0. 00127621,-0.00065873,-0.00017700,0.00052432,0.00005831,0.00009008,-0.0 0077526,0.00755082,0.01380628,0.05564024,-0.15871943,0.02823971,-0.000 51894,-0.00028981,0.00000045,0.00230976,-0.01970987,0.00790152,0.00112 100,0.00859896,-0.00174390,-0.00004403,-0.00001417,0.00001942,-0.00951 323,-0.10054382,-0.03913163,0.00218878,-0.02290924,-0.01596330,0.04502 994,0.44692194,-0.00017733,0.00076992,-0.00023317,-0.00207420,-0.00170 039,-0.00114130,0.00037294,0.00005257,0.00004232,0.00855795,-0.0130062 1,-0.04789617,0.01147150,0.02508483,-0.09844230,0.00033871,-0.00037373 ,-0.00007093,-0.02126907,0.02777862,-0.00578866,0.00704348,-0.00493441 ,0.00443273,-0.00000742,-0.00000315,0.00000375,-0.01132577,-0.02254988 ,-0.10907536,0.00269065,0.00027496,0.00931028,-0.05093042,-0.06768994, 0.55327239,-0.00013282,-0.00007718,-0.00027393,0.01455525,0.00600500,- 0.01511849,-0.00339393,-0.00003975,-0.00193638,-0.02771875,-0.01225990 ,0.01343312,-0.00078421,0.00133095,0.00036425,-0.00021147,0.00002576,0 .00015596,-0.00011451,-0.00071495,0.00039813,-0.00025456,0.00053884,-0 .00054643,0.00001270,0.00000415,-0.00000550,-0.13373959,-0.01415756,-0 .01624205,-0.02211980,0.00785763,-0.00971513,-0.00580133,-0.00680917,- 0.00996811,0.57592795,0.00024183,-0.00009499,0.00045116,-0.00209896,0. 00262721,0.01004070,-0.00029764,-0.00084335,-0.00169356,-0.01845016,-0 .00277515,0.00616088,-0.00211202,-0.00026123,-0.00004933,0.00021623,0. 00010726,-0.00014097,0.00003184,-0.00020129,-0.00047353,0.00012788,-0. 00011382,-0.00004624,0.00006884,0.00002166,-0.00003000,-0.00744136,-0. 07214858,0.00011579,0.02286384,0.00502022,0.00698673,-0.02058200,-0.00 429812,-0.00849592,0.09352773,0.21873903,0.00012250,-0.00005200,0.0000 0221,0.01799412,0.01795492,-0.04808253,-0.00226589,-0.00169936,0.00333 206,0.03518180,0.01305322,-0.00548695,-0.00018298,0.00066621,0.0002682 7,-0.00006572,-0.00005318,-0.00007205,-0.00000960,0.00038485,0.0001308 4,-0.00017839,-0.00022263,0.00013459,-0.00001524,-0.00000457,0.0000066 1,-0.02576129,-0.00279939,-0.09043832,-0.00968382,0.00113420,-0.002615 01,-0.02542971,-0.00609571,-0.00655050,0.01586195,-0.11130952,0.633921 92,-0.00169447,-0.00065675,-0.00172438,-0.00065287,0.00014638,-0.00018 805,-0.00006159,-0.00001371,-0.00001739,0.00008029,0.00050244,0.000011 26,0.00009483,0.00114761,0.00061987,0.00044813,-0.00080635,-0.00055431 ,-0.00007322,-0.00001556,0.00027947,-0.00020216,0.00033185,-0.00025190 ,-0.00013244,-0.00004309,0.00005800,-0.00052474,0.00917954,0.01113583, -0.07616639,0.00114621,0.00552853,-0.00112321,0.00123084,-0.00163305,- 0.00013625,0.00138654,0.00085789,0.57831088,0.00062191,-0.00013141,0.0 0092046,-0.00065414,0.00032044,-0.00031652,0.00014630,0.00002766,0.000 03730,0.00019262,0.00062688,-0.00190779,0.00028449,-0.00151675,-0.0014 0040,0.00189334,0.00095814,-0.00041914,0.00000940,0.00036737,-0.000253 60,0.00024418,-0.00040238,0.00034513,0.00007038,0.00002262,-0.00003149 ,0.00603945,-0.02719134,-0.02122506,0.00387200,-0.10699353,-0.04389986 ,0.00227482,-0.00192831,0.00312971,-0.00039303,-0.00050639,-0.00080747 ,0.00483595,0.51946359,-0.00012674,-0.00117724,0.00103178,0.00033311,- 0.00004297,0.00003889,-0.00019556,-0.00003886,-0.00004666,0.00078064,0 .00023118,-0.00023120,-0.00028927,0.00151116,0.00105704,0.00275878,0.0 0010347,-0.00110080,-0.00008575,-0.00017091,0.00030306,-0.00027006,0.0 0042915,-0.00030562,0.00001667,0.00000350,-0.00000649,0.00233413,0.000 31043,0.00952398,0.00874874,-0.04455126,-0.13387300,-0.00131053,0.0017 1585,-0.00152697,0.00067786,0.00018048,0.00050897,0.00438522,-0.064778 35,0.50202172,-0.04031702,0.00338399,-0.01571418,0.00049595,-0.0001243 3,-0.00014274,0.00041047,0.00008592,0.00009852,-0.00126435,-0.00337048 ,0.00260361,-0.00011279,-0.00127658,-0.00072674,-0.33072469,-0.0856596 2,0.13335744,0.00015666,-0.00021015,-0.00034121,0.00029757,-0.00026896 ,0.00014501,-0.00054878,-0.00017236,0.00020491,-0.02009275,0.01198136, -0.01033664,-0.16366902,-0.01970980,-0.03941258,-0.00047775,0.00213468 ,0.00046559,0.00027290,0.00066791,-0.00085572,-0.00111274,-0.00814608, -0.01200451,0.71138875,0.00631293,-0.04045952,0.01080362,-0.00036085,0 .00005651,-0.00063321,0.00055010,0.00007789,0.00009898,-0.00172557,0.0 0060796,-0.00045636,0.00011802,0.00018674,0.00009361,-0.08278886,-0.08 754785,0.04980687,0.00000714,0.00003797,0.00007094,-0.00001417,0.00002 808,-0.00003108,-0.00027807,-0.00006802,0.00011977,0.02446653,0.007257 96,0.00740589,-0.01377015,-0.06461609,0.00309123,0.00266212,-0.0017406 7,0.00069065,0.00146532,-0.00444645,0.00106541,-0.01923646,-0.00560888 ,-0.01014844,0.12102319,0.18904095,-0.02989612,0.00768007,-0.09721884, 0.00106894,-0.00041144,-0.00002901,0.00066808,0.00011328,0.00013625,0. 00083526,-0.00275413,0.00188596,0.00048723,-0.00086821,-0.00068182,0.1 2647756,0.04898555,-0.16824552,0.00012622,-0.00018001,-0.00045271,0.00 031051,-0.00047663,0.00017598,0.00083322,0.00027002,-0.00036255,-0.011 32834,0.00526181,-0.00702597,-0.04512599,-0.00064721,-0.09926049,0.000 59027,-0.00027765,0.00135473,-0.00032372,-0.00041326,0.00080716,-0.024 44432,-0.00952110,-0.01621071,-0.02118098,-0.05376353,0.39156147,-0.00 007343,0.00002546,-0.00001492,-0.08850235,0.00209455,-0.05618140,0.004 19020,-0.00251831,0.00698399,-0.00560703,-0.00266707,0.00109062,0.0004 4791,0.00036246,-0.00000965,0.00031504,0.00014979,0.00013876,-0.000068 03,-0.00012527,0.00044327,-0.00008842,0.00030779,-0.00018125,0.0000292 4,0.00000879,-0.00001281,-0.01766088,-0.00891726,0.01810136,-0.0005159 1,-0.00190687,0.00146032,-0.00050096,-0.00025043,0.00179527,-0.2146382 1,-0.04650962,0.04572279,0.00017729,-0.00016160,0.00003616,-0.00033551 ,0.00023411,-0.00075896,0.66658895,0.00004625,0.00001211,0.00009991,0. 00131382,-0.04763406,0.03517530,-0.00136694,0.00599515,0.00458132,-0.0 0045883,0.00123154,-0.00013654,-0.00053716,-0.00010351,-0.00013021,-0. 00002849,-0.00004218,-0.00001809,-0.00002043,0.00008409,0.00024944,-0. 00008099,0.00022756,-0.00010643,0.00000370,0.00000233,-0.00000311,-0.0 0733932,0.00012444,0.00249605,0.00059948,-0.00010419,-0.00028540,0.000 37373,-0.00069509,0.00018970,-0.06331759,-0.09050345,0.03905485,-0.000 01858,-0.00052206,-0.00011834,-0.00005489,-0.00022558,0.00004668,0.121 57804,0.20281875,-0.00022240,0.00012640,-0.00029916,-0.05366623,0.0360 7112,-0.23462155,0.00232673,0.00346231,-0.00422888,-0.00764821,-0.0034 1052,0.00262287,-0.00048269,-0.00103957,-0.00030495,0.00013515,0.00009 521,0.00005951,0.00004336,0.00024900,-0.00080126,0.00037134,-0.0002089 9,0.00007644,-0.00002181,-0.00000563,0.00000782,0.00988297,0.00059026, 0.01054339,-0.00173453,-0.00223728,0.00068888,-0.00148881,0.00019859,0 .00211839,0.10907479,0.05425814,-0.17872722,0.00049720,0.00085033,-0.0 0032621,0.00017958,0.00116949,-0.00031703,0.01092854,-0.10102184,0.566 17829,0.00000383,0.00002574,-0.00003012,-0.00518624,-0.00506930,0.0086 8534,0.00296299,-0.00051556,-0.00162832,-0.00164557,0.00072828,-0.0048 0357,0.00057342,-0.00009198,0.00028809,0.00011982,0.00007348,-0.000038 45,0.00004624,-0.00009204,-0.00008631,0.00007645,-0.00012418,0.0000942 8,-0.00001937,-0.00000587,0.00000902,-0.01320568,0.00244017,-0.0278342 6,-0.00153373,-0.00152944,-0.00016688,-0.00341378,0.00110387,0.0003645 9,-0.14582811,-0.01175759,-0.03402965,0.00016692,0.00048402,-0.0002131 5,-0.00011961,0.00056619,0.00019982,0.06369408,0.01654126,-0.00643115, 0.67422860,-0.00005202,-0.00000809,0.00000864,-0.00274982,0.00507581,0 .00347771,-0.00271384,0.00562027,0.00279705,-0.00037186,0.00039040,-0. 00005471,-0.00036485,-0.00019068,-0.00025937,0.00006438,0.00004790,0.0 0003271,-0.00000647,0.00009296,-0.00019261,0.00001457,-0.00013932,0.00 011086,-0.00000501,-0.00000162,0.00000143,-0.00073033,0.00421550,-0.00 552597,0.00002472,-0.00107897,-0.00024963,-0.00149121,-0.00075840,-0.0 0050890,0.00216312,-0.07179219,0.04546223,0.00010731,-0.00022999,0.000 07561,0.00015004,0.00014993,-0.00009734,0.00282076,0.00046418,0.012096 06,0.12820357,0.20026573,-0.00002180,0.00002331,0.00014525,-0.00029373 ,0.00136789,0.00042200,0.00736862,0.00500551,-0.00598818,-0.00050992,0 .00185479,-0.00559484,0.00027360,0.00044148,0.00029803,0.00027231,0.00 007396,0.00001633,-0.00011419,-0.00029966,0.00025479,-0.00005168,0.000 28830,-0.00019681,0.00001960,0.00000674,-0.00000940,-0.01510778,-0.002 76141,0.00084722,0.00161938,-0.00100016,0.00065376,0.00101971,0.000170 53,0.00049625,-0.09020944,0.03240023,-0.27960835,0.00018674,-0.0002410 5,0.00008111,-0.00013329,-0.00040347,-0.00049647,0.04812594,0.02552095 ,-0.05289878,-0.00874701,-0.12674290,0.65168218,-0.03206947,-0.0074145 1,-0.00401402,-0.00006183,0.00002685,0.00002819,-0.00008198,-0.0000161 2,-0.00001993,0.00109646,0.00011606,-0.00021352,-0.00000505,0.00003877 ,-0.00004267,-0.16889673,-0.00463013,-0.07170614,-0.00002558,-0.000040 27,0.00000112,-0.00002031,0.00002760,-0.00004121,-0.00100879,-0.000349 34,0.00041965,-0.00125623,-0.00036771,0.00016727,0.00214038,-0.0015384 3,0.00407567,-0.00016540,-0.00017440,-0.00029117,0.00010078,0.00041055 ,-0.00011640,0.00002588,0.00015086,0.00007741,-0.09778132,-0.02609518, 0.01938075,0.00008564,-0.00003127,-0.00000390,-0.00007051,-0.00002757, 0.00003004,0.61220270,-0.02019550,0.00167771,0.00723283,0.00000610,0.0 0000730,-0.00002663,-0.00001922,-0.00000110,-0.00000088,0.00066579,-0. 00013087,-0.00006816,-0.00007820,-0.00001197,-0.00003594,-0.00404403,- 0.07138345,0.00435190,-0.00000578,-0.00002415,-0.00000194,0.00002324,0 .00002686,0.00000558,-0.00053825,0.00001269,0.00026606,-0.00123238,-0. 00054710,0.00027388,-0.00290836,0.00589258,0.00099861,0.00001539,0.000 13258,-0.00004926,-0.00009618,0.00026250,-0.00011861,0.00041066,0.0002 5647,0.00040276,-0.01420523,0.00241228,0.00231940,-0.00005189,0.000040 62,0.00000938,0.00001008,0.00001376,0.00004146,0.10432267,0.20578788,0 .05311243,0.01910686,-0.02866066,0.00001463,-0.00000227,0.00016932,-0. 00018540,-0.00003253,-0.00003842,0.00016911,0.00053701,-0.00031114,-0. 00017913,0.00010198,0.00002201,-0.07521090,0.00304056,-0.15283297,-0.0 0004140,-0.00000751,0.00009040,-0.00006033,0.00014786,-0.00007650,0.00 148863,0.00051798,-0.00064846,-0.00166821,-0.00031639,-0.00032490,0.00 544705,0.00236429,-0.00084824,0.00017350,-0.00020503,-0.00045098,0.000 05966,0.00059238,-0.00006433,-0.00117358,0.00005200,-0.00026643,-0.024 91952,-0.00703481,0.01600880,-0.00001712,0.00004916,-0.00024711,-0.000 17660,-0.00004266,0.00003901,-0.04749301,-0.11995612,0.63579902,-0.000 00064,0.00000367,-0.00003233,-0.01550074,-0.00073629,-0.01853217,-0.03 527138,0.00263718,-0.05099491,-0.00135600,-0.00039130,-0.00009166,-0.0 0003037,-0.00009450,0.00035727,-0.00001400,-0.00000908,-0.00001624,0.0 0003283,-0.00014503,-0.00025505,0.00014263,-0.00006630,0.00001472,-0.0 0001156,-0.00000337,0.00000407,0.00357922,-0.00119348,0.00333577,-0.00 001169,0.00033819,-0.00007126,-0.00036720,0.00014364,-0.00046653,-0.03 621743,-0.02358750,0.05058961,-0.00002282,0.00022714,-0.00012445,0.000 17769,0.00002937,0.00006883,-0.32281049,-0.04751065,-0.05998702,-0.036 97496,-0.00126374,-0.03160170,-0.00000769,0.00003802,-0.00002981,0.685 58043,-0.00003109,-0.00001274,-0.00003293,0.00839053,0.00728411,0.0049 5523,-0.00643306,0.00722439,-0.00890709,-0.00076566,-0.00058267,0.0001 9695,0.00014008,-0.00005731,0.00002594,-0.00003570,-0.00000419,0.00001 379,-0.00002025,-0.00013781,-0.00003412,0.00002675,-0.00000803,-0.0000 3749,-0.00000291,-0.00000168,0.00000273,-0.00018484,0.00391000,0.00257 405,-0.00065317,-0.00011262,-0.00029900,0.00070912,0.00025211,0.000254 71,-0.01281712,0.00447500,0.00239851,-0.00000120,0.00004820,-0.0000491 4,0.00002655,0.00019677,0.00006067,-0.06504499,-0.07631451,-0.00145764 ,-0.00112773,-0.00017381,-0.00017702,-0.00000581,-0.00003124,-0.000049 27,0.13727626,0.18537115,0.00001283,-0.00000492,0.00000983,-0.05486017 ,-0.00386764,-0.03119254,-0.01429980,-0.00011840,-0.00669627,0.0024948 0,0.00123591,-0.00099687,-0.00005415,0.00008051,0.00013376,-0.00000730 ,-0.00005067,0.00001361,-0.00003002,0.00001896,-0.00002117,-0.00000582 ,0.00002137,-0.00001877,-0.00000207,-0.00000113,0.00000164,0.00004960, 0.00188711,-0.00254786,-0.00057558,0.00036956,-0.00011729,-0.00018551, -0.00038850,-0.00036090,0.00829574,-0.00851817,0.04789725,0.00000243,0 .00007001,0.00000727,-0.00000089,0.00007560,-0.00001695,0.00976473,0.0 1563961,-0.11378223,-0.03124254,-0.00017912,-0.02963137,-0.00000438,-0 .00000662,-0.00000589,-0.00417466,-0.14656748,0.70362957,-0.00001597,- 0.00000625,-0.00007260,0.00237364,0.00161277,-0.00258974,-0.05061077,- 0.02061539,0.02740523,-0.00083019,-0.00054265,-0.00009589,-0.00008643, -0.00000692,-0.00028218,-0.00020444,0.00000235,-0.00003657,0.00013775, 0.00008123,-0.00002344,0.00003573,-0.00021918,0.00011110,-0.00001538,- 0.00000490,0.00000662,0.00303029,-0.00057891,-0.00101064,-0.00044276,- 0.00017585,-0.00038299,-0.00100033,0.00005952,-0.00009024,-0.00419301, 0.01637607,-0.07437328,-0.00015481,-0.00032850,-0.00002230,0.00014700, 0.00022778,0.00032566,-0.06133226,-0.02018160,0.02125141,-0.31458699,- 0.05520248,-0.02054869,-0.00002460,-0.00002952,-0.00000824,0.05339746, 0.00073710,0.03990343,0.65100016,-0.00002938,0.00001619,-0.00004693,0. 00157338,-0.00103930,-0.00021142,-0.01126318,0.00311212,0.00465997,-0. 00074123,0.00023138,-0.00048202,-0.00001224,-0.00014681,-0.00009149,-0 .00010223,0.00000377,-0.00002409,-0.00005859,-0.00010563,-0.00007341,0 .00002514,-0.00002573,-0.00000349,-0.00000862,-0.00000213,0.00000467,- 0.00123256,0.00578585,0.00256560,-0.00133838,-0.00053355,-0.00040443,0 .00139825,0.00008154,0.00016969,0.00617689,0.01163122,-0.01821607,-0.0 0016134,-0.00026723,-0.00007164,0.00004100,0.00040349,0.00013128,-0.02 002450,-0.00685569,0.00645412,-0.04073373,-0.07366880,0.01335633,-0.00 002625,-0.00001262,-0.00004202,0.01100973,0.00598345,0.02245479,0.1123 7528,0.18308789,0.00001262,-0.00000326,0.00000379,-0.00266809,-0.00022 909,-0.00322165,-0.01019194,-0.00433372,0.01474953,0.00188095,0.000025 87,0.00210602,0.00017431,-0.00008181,0.00002763,0.00002495,-0.00000842 ,0.00000994,-0.00001165,0.00004353,0.00002453,-0.00002301,-0.00001749, 0.00003765,-0.00000219,-0.00000088,0.00000159,0.00127206,0.00286828,-0 .00457461,-0.00049497,-0.00016227,-0.00027033,-0.00039635,0.00022456,- 0.00004639,-0.03452973,-0.00834832,0.00673639,-0.00004003,-0.00001125, -0.00005279,-0.00002276,0.00013926,0.00006402,0.02175068,0.00659809,-0 .00578725,-0.08169436,-0.00145041,-0.13475320,-0.00003623,-0.00000069, -0.00003550,-0.00142151,0.01241522,-0.04285920,0.05678501,-0.13212064, 0.71601969,-0.00004243,-0.00000696,0.00000316,-0.00024285,0.00001086,0 .00029276,-0.00054063,-0.00010079,-0.00011525,-0.00054714,0.00164010,- 0.00072757,-0.19683214,0.08101947,0.10072585,0.00006574,-0.00013091,0. 00002182,-0.02919377,-0.00236850,0.06703619,-0.10977118,0.06563422,-0. 02058198,0.00003862,0.00001257,-0.00001684,0.00109892,-0.00447956,0.00 266955,-0.00015808,-0.00035075,-0.00171544,-0.01128516,0.01000499,-0.0 0537928,0.00115993,-0.00034503,-0.00017887,0.00042383,-0.00062138,0.00 047001,-0.00043032,0.00005483,-0.00043319,0.00035019,0.00013530,-0.000 61358,-0.00002710,-0.00009240,0.00051583,0.00005018,-0.00000152,0.0001 1566,-0.00002222,-0.00004956,0.00004433,-0.00030258,-0.00000529,-0.000 00249,0.41529688,0.00006214,0.00003181,0.00000634,0.00036330,0.0000410 3,0.00018129,0.00067890,0.00013539,0.00015376,0.00016047,-0.00120627,0 .00079342,0.07962809,-0.13637063,-0.03523694,-0.00003822,0.00022216,0. 00000473,0.02551429,-0.01329047,-0.00486568,0.06334142,-0.28420650,0.1 1152618,-0.00003539,-0.00001159,0.00001553,0.00221342,-0.00043634,-0.0 0205872,0.00001940,-0.00027438,0.00046357,0.01310456,-0.01556745,-0.01 097671,-0.00019484,0.00018712,0.00033785,-0.00020620,0.00016518,-0.000 18279,0.00012203,-0.00005018,0.00027255,-0.00074428,-0.00068417,-0.000 28506,-0.00021046,0.00032857,-0.00058172,-0.00001736,-0.00002329,-0.00 009883,-0.00005872,-0.00006095,-0.00000612,0.00034595,0.00003840,-0.00 001054,-0.10760842,0.54391736,0.00004463,0.00000664,0.00001774,0.00004 003,0.00019025,-0.00025228,0.00037116,0.00007583,0.00007752,0.00013208 ,-0.00075838,0.00074280,0.10465402,-0.04145377,-0.16314545,0.00000806, 0.00017681,-0.00001323,0.03901011,0.03389286,-0.06712011,-0.01839979,0 .10865684,-0.15727410,-0.00002477,-0.00000800,0.00001097,-0.00101853,0 .00055852,-0.00219712,0.00003905,0.00017918,0.00078414,-0.01111668,-0. 00285796,0.00931085,-0.00013910,0.00011433,0.00018066,-0.00016465,0.00 026080,-0.00025082,0.00022117,-0.00004893,0.00033341,-0.00024959,-0.00 037692,0.00052443,0.00001397,0.00014185,-0.00029405,0.00000179,-0.0000 1952,-0.00007156,0.00001584,0.00000034,-0.00000113,0.00012968,0.000024 94,-0.00002078,-0.25712164,-0.23491518,0.71644602,-0.17407303,-0.03057 877,0.00315272,-0.00010921,0.00003561,0.00026247,-0.00034384,-0.000058 13,-0.00007003,-0.00014195,0.00077422,-0.00038199,-0.00021242,0.000293 88,0.00014508,-0.00200947,-0.00017052,-0.01128301,-0.00006002,0.000015 69,0.00018675,-0.00011277,0.00024744,-0.00012418,0.00055121,0.00017211 ,-0.00025703,-0.00081574,-0.00154057,0.00025062,0.00337063,0.00015309, -0.00055858,0.00024351,-0.00027237,-0.00045798,0.00006906,0.00077431,- 0.00013125,-0.00226623,0.00045011,0.00006964,-0.03252821,-0.00037067,- 0.03531142,0.00013397,0.00006225,-0.00038076,-0.00022114,-0.00003497,0 .00015418,-0.10226066,-0.01604621,0.03347906,-0.00007966,-0.00004011,- 0.00000851,-0.00008041,-0.00008500,-0.00003643,0.00020691,-0.00018955, -0.00013670,0.49373616,-0.03512727,-0.03979488,0.00328394,0.00002353,- 0.00001733,0.00009942,-0.00006078,-0.00000983,-0.00001356,0.00004456,0 .00028003,-0.00015318,-0.00013601,0.00004839,0.00009480,0.01169536,0.0 1084138,0.01293030,0.00001892,-0.00003908,0.00003900,-0.00001003,0.000 05420,-0.00004250,0.00040169,0.00009926,-0.00018238,-0.00012699,-0.000 22994,-0.00024543,-0.00024301,0.00173743,0.00159594,0.00020529,0.00007 073,-0.00031532,0.00002011,0.00014712,0.00000741,-0.00003384,-0.000268 40,0.00041269,-0.00684976,0.00707139,0.00098544,-0.00000884,0.00002125 ,-0.00013467,-0.00005003,0.00000139,0.00001715,-0.02149930,-0.07961451 ,0.06831179,-0.00001418,0.00000054,0.00000228,-0.00000537,-0.00002133, -0.00000514,0.00004003,-0.00002875,-0.00001892,0.05581947,0.12355049,0 .02547887,0.00811687,-0.04277686,-0.00010084,0.00003114,0.00006171,-0. 00010473,-0.00001544,-0.00002074,-0.00064154,0.00044121,-0.00014958,0. 00001059,0.00010334,0.00005389,-0.06547655,0.00152098,-0.05697110,-0.0 0002390,0.00005590,0.00006684,-0.00004155,0.00005089,-0.00001270,-0.00 100121,-0.00032326,0.00045160,0.00061581,-0.00079322,-0.00044065,-0.00 049117,0.00140699,-0.00517747,0.00001018,-0.00009056,0.00006285,-0.000 01623,0.00007917,0.00006711,-0.00078612,0.00051175,-0.00009736,-0.0061 2724,0.00683617,-0.02800372,0.00008552,0.00000307,-0.00008616,-0.00000 101,-0.00001431,0.00005278,0.05864219,0.07393508,-0.33464480,-0.000029 90,-0.00000983,0.00000259,-0.00005631,-0.00003163,0.00000954,0.0000548 6,-0.00003665,-0.00004062,0.13024189,-0.11342765,0.71612540,0.00001532 ,-0.00000844,0.00011249,-0.00309814,-0.00330152,0.00285436,-0.25628753 ,-0.04083279,-0.04383891,0.00138349,0.00096209,-0.00079372,0.00010522, 0.00026163,0.00009472,0.00023875,-0.00001335,0.00006582,-0.00014864,0. 00006109,0.00035149,-0.00018670,0.00034605,-0.00013523,0.00003794,0.00 001162,-0.00001627,-0.00335305,-0.00087677,0.00042531,0.00058365,0.000 47234,0.00023386,0.00084238,-0.00042598,-0.00015431,0.00065870,-0.0032 7032,0.01554516,0.00004571,-0.00007399,0.00011806,-0.00030355,-0.00037 388,-0.00052501,-0.00644005,0.00907540,-0.03924027,-0.04650321,-0.0137 4064,0.00796328,0.00005725,0.00001688,0.00011419,-0.12576017,0.0057080 6,-0.08375009,-0.17504594,-0.05643877,0.12244922,0.00041724,-0.0005346 4,-0.00026693,0.00024099,0.00003933,0.00008417,0.59642940,0.00001240,0 .00000561,0.00003035,-0.00449917,0.00641964,0.00144123,-0.04089387,-0. 05008678,-0.00015193,0.00024703,0.00035653,-0.00013405,0.00007825,0.00 010737,0.00013762,0.00007721,-0.00000098,0.00000730,-0.00001335,-0.000 01834,0.00008725,-0.00002580,0.00010437,-0.00005175,0.00000736,0.00000 222,-0.00000396,-0.00038071,-0.00099597,0.00046697,0.00025187,0.000295 63,0.00018348,0.00013341,-0.00002400,-0.00014081,-0.00349610,-0.007437 99,0.01981047,0.00002629,0.00011351,0.00004835,-0.00007805,-0.00014115 ,-0.00014822,0.02378405,0.00501913,-0.01245425,-0.02726974,-0.00134800 ,-0.01170526,0.00002016,0.00000794,0.00002816,-0.01123279,-0.07586729, 0.04344924,-0.03929693,-0.09344304,0.07489121,0.00013008,-0.00016443,- 0.00008193,0.00004812,0.00000007,0.00001896,0.10424820,0.20496448,0.00 000333,-0.00001214,-0.00001060,0.00764474,0.00262070,0.00501741,-0.043 47980,-0.00010920,-0.08190857,0.00018319,-0.00005259,0.00007483,0.0000 0549,0.00007933,-0.00024152,-0.00005833,0.00001511,-0.00000499,0.00004 057,0.00011444,0.00014864,-0.00007559,-0.00003354,0.00004663,0.0000037 8,0.00000103,-0.00000221,-0.00122045,0.00014942,-0.00232050,-0.0000929 8,-0.00029662,-0.00006675,-0.00012116,0.00003163,0.00021716,0.01618895 ,0.02039665,-0.06646518,-0.00006438,-0.00027087,0.00008068,-0.00007520 ,0.00004822,0.00005623,-0.09878889,-0.02709524,0.00857964,0.06307062,0 .00188375,0.05730219,0.00000164,-0.00002770,0.00002750,-0.01531917,0.0 5982311,-0.31847989,0.05261325,0.05799677,-0.24960533,-0.00005445,0.00 008126,0.00001286,0.00002641,0.00001356,-0.00000051,0.01178033,-0.1278 9943,0.67581303,0.00691837,-0.00052250,0.00263226,0.00007059,-0.000005 72,-0.00005129,0.00014353,0.00002533,0.00003161,0.00004971,-0.00032956 ,0.00029801,0.00012464,-0.00013471,0.00002539,-0.04397384,-0.00929719, 0.00437202,0.00005626,-0.00001501,-0.00009840,0.00005112,-0.00014017,0 .00006803,0.00299465,0.00076136,-0.00091963,0.00022505,0.00051744,-0.0 0016421,-0.00104261,-0.00055188,0.00076576,-0.00015476,0.00015287,0.00 003988,-0.00003823,-0.00025910,0.00005486,0.00053414,-0.00021250,-0.00 003450,0.00384574,0.00226433,-0.00933117,-0.00007625,-0.00002005,0.000 08433,0.00007837,0.00002104,-0.00006164,-0.18799386,-0.03346663,0.0339 2613,0.00003510,0.00001796,0.00000790,0.00004207,0.00003026,0.00001683 ,-0.00012298,0.00011524,0.00008338,-0.00883052,-0.00691929,0.01695337, -0.00010511,-0.00002577,-0.00001350,0.62773722,0.00032709,0.00577367,0 .00277622,0.00002785,-0.00001335,-0.00002172,0.00004600,0.00000839,0.0 0001078,0.00008320,-0.00014330,0.00008976,0.00006372,-0.00004104,-0.00 000037,-0.00487418,-0.00177359,-0.00239741,0.00001006,-0.00001065,-0.0 0004189,0.00001870,-0.00005060,0.00002129,0.00076501,0.00058848,-0.000 42070,-0.00021378,0.00011674,-0.00000086,-0.00019559,0.00079073,0.0000 4317,-0.00001569,0.00000364,0.00001019,-0.00002313,-0.00003807,-0.0000 0900,0.00033469,-0.00001630,-0.00010667,0.00172522,0.00305859,-0.00095 550,-0.00002903,-0.00000876,0.00002617,0.00001159,0.00001132,-0.000005 77,-0.03632299,-0.07364126,0.02160762,-0.00000314,0.00000087,0.0000030 2,0.00000992,0.00000361,-0.00000776,-0.00004059,0.00003000,0.00003334, -0.00992698,0.00026743,0.00729304,-0.00002741,-0.00000267,-0.00000574, 0.07467134,0.20875942,-0.00120117,0.00209039,-0.00411702,-0.00006866,0 .00001495,0.00004243,-0.00011109,-0.00001918,-0.00002353,-0.00004424,0 .00026653,-0.00019582,-0.00007664,0.00010488,0.00001205,-0.01659362,-0 .00671602,0.01315173,-0.00003242,0.00001052,0.00006972,-0.00003884,0.0 0009324,-0.00004611,-0.00110522,-0.00050217,0.00132197,-0.00005260,-0. 00049508,0.00022011,-0.00042687,-0.00011193,0.00101897,0.00010397,-0.0 0010235,-0.00007020,0.00002945,0.00020237,-0.00006186,-0.00021748,0.00 020996,0.00014437,-0.00625766,-0.00042819,-0.00128958,0.00007148,0.000 00461,-0.00005926,-0.00005222,-0.00001100,0.00005992,0.04562111,0.0238 7514,-0.11908677,-0.00002465,-0.00000626,-0.00000168,-0.00004134,-0.00 002140,-0.00001064,0.00008598,-0.00007676,-0.00005593,0.03174117,0.010 48356,-0.01290142,0.00008401,0.00001643,0.00000104,0.03707874,-0.12595 319,0.61732785,0.00003439,0.00005325,0.00000144,0.00005114,0.00000500, -0.00000339,0.00007920,0.00002099,0.00001781,0.00068666,-0.00278827,0. 00118504,-0.00548828,0.04560051,-0.01590531,0.00003475,0.00010405,0.00 002389,-0.19121027,0.14649616,0.01039814,-0.15580149,0.00869567,0.0939 5995,-0.00001356,-0.00000458,0.00000638,0.00000006,0.00209178,-0.00342 651,0.00013023,0.00008840,0.00090945,-0.00062582,-0.00165992,0.0055985 8,-0.00042616,0.00004838,0.00011606,-0.00018098,0.00023141,-0.00018844 ,0.00007486,-0.00004152,0.00015147,-0.00007618,-0.00001523,0.00005949, 0.00001708,0.00000436,-0.00019762,-0.00001883,-0.00001827,-0.00006689, -0.00008252,-0.00003645,-0.00004476,0.00016045,-0.00000338,0.00002321, 0.01858274,-0.04645455,0.03389659,-0.00010044,-0.00003996,-0.00000675, -0.00005598,-0.00006264,0.00010860,0.00005228,0.00001717,-0.00003537,0 .37984345,-0.00003443,-0.00002146,-0.00003286,-0.00010444,-0.00002756, -0.00007691,-0.00005452,-0.00001076,-0.00001377,-0.00023032,0.00407210 ,-0.00097888,0.02315995,-0.09094060,0.06882355,-0.00005052,-0.00006834 ,-0.00002209,0.13169886,-0.26350010,0.00375684,0.01013979,-0.10149371, 0.00715660,0.00001173,0.00000392,-0.00000525,-0.00048891,-0.00133754,0 .00336501,-0.00007026,0.00000916,-0.00086137,-0.00202734,0.00262572,0. 00251902,0.00042790,0.00009279,-0.00018493,0.00014781,-0.00020984,0.00 017538,-0.00005916,0.00001537,-0.00007971,0.00006738,0.00005251,0.0001 3940,-0.00011655,-0.00009474,0.00008815,0.00003672,0.00000168,0.000049 79,0.00006922,0.00002111,0.00001163,-0.00011974,0.00003581,-0.00004869 ,-0.00912318,-0.01214912,0.03447324,0.00007514,0.00002949,0.00000623,0 .00004495,0.00002983,-0.00008543,-0.00004810,-0.00001450,0.00003034,-0 .17076206,0.67978818,-0.00000538,-0.00004368,0.00001724,0.00009467,0.0 0001740,0.00015630,-0.00005865,-0.00001319,-0.00001210,-0.00000990,-0. 00298301,-0.00006762,0.00336205,0.03847065,-0.02930404,0.00001214,-0.0 0006100,0.00001937,0.02588193,-0.01745087,-0.09773569,0.09285464,0.009 67146,-0.21434150,0.00000806,0.00000319,-0.00000410,0.00099081,-0.0007 1189,-0.00009979,-0.00008226,-0.00006954,-0.00031407,0.00603494,0.0030 3021,-0.00766773,0.00004570,0.00008681,0.00011528,0.00009261,-0.000129 63,0.00013954,-0.00004653,-0.00000058,-0.00013390,-0.00007278,-0.00003 245,-0.00028793,-0.00011025,-0.00004775,0.00002049,-0.00000106,-0.0000 0859,0.00004454,-0.00004548,0.00001374,0.00004032,0.00000168,-0.000004 36,0.00000448,-0.00122819,0.08395360,-0.06730671,0.00007013,0.00003838 ,0.00001394,0.00003528,0.00001281,0.00000322,-0.00002746,-0.00001669,0 .00002030,-0.13518136,-0.27351135,0.60338960,-0.00084098,0.00039429,-0 .00271289,-0.00005154,0.00000958,0.00003911,-0.00009944,-0.00001711,-0 .00002120,-0.00005125,0.00023061,-0.00018166,-0.00007435,0.00009289,0. 00000112,0.00250991,-0.00054992,0.00303320,-0.00003246,0.00000946,0.00 006415,-0.00003566,0.00008701,-0.00004196,-0.00414285,-0.00094014,0.00 155678,-0.00007225,-0.00036958,0.00011199,0.00028981,0.00005519,0.0001 7026,0.00008788,-0.00008902,-0.00005272,0.00002727,0.00017412,-0.00003 768,-0.00031598,0.00015305,0.00005927,-0.00420531,-0.00144718,0.002042 20,0.00005516,0.00000992,-0.00005772,-0.00004828,-0.00000994,0.0000430 1,-0.03768982,-0.00495119,-0.00774384,-0.00002105,-0.00000897,-0.00000 422,-0.00003115,-0.00002254,-0.00000811,0.00007779,-0.00006996,-0.0000 5105,0.00056325,0.00131209,-0.00434566,0.00007359,0.00001706,0.0000062 0,-0.23428356,-0.01227774,-0.06131640,-0.00003349,0.00002813,0.0000179 9,0.64679926,-0.00035014,-0.00025832,-0.00031353,-0.00001225,0.0000100 2,0.00000795,-0.00002130,-0.00000459,-0.00000473,-0.00002957,0.0000557 6,-0.00000101,-0.00002338,0.00002129,-0.00000002,-0.00160842,0.0015886 5,0.00141529,-0.00000530,0.00001106,0.00002013,-0.00001025,0.00001849, -0.00000808,-0.00082357,-0.00149793,-0.00031681,0.00004958,-0.00006377 ,0.00001767,0.00007216,-0.00023625,0.00008180,-0.00002880,-0.00003667, 0.00002430,0.00000420,0.00003154,-0.00000205,-0.00009933,0.00002518,0. 00000970,-0.00089118,-0.00011219,0.00014289,0.00002327,-0.00000584,-0. 00001193,-0.00000483,-0.00000593,0.00000417,-0.00923677,0.00338849,-0. 00467528,-0.00000296,0.00000647,0.00000241,-0.00000359,-0.00000194,0.0 0000254,0.00001227,-0.00001507,-0.00002068,-0.00038102,0.00082925,-0.0 0062233,0.00001339,-0.00000062,0.00000047,0.00314106,-0.07251988,0.023 44245,-0.00000148,0.00000715,0.00000274,0.09191226,0.19802528,0.000296 96,0.00018949,-0.00057485,0.00001625,-0.00000199,-0.00000806,0.0000231 4,0.00000389,0.00000481,0.00002228,-0.00006592,0.00005009,0.00001245,- 0.00002078,-0.00000170,0.00501268,0.00192135,-0.00145902,0.00000645,-0 .00000145,-0.00001311,0.00000680,-0.00001912,0.00000873,0.00092050,-0. 00044314,0.00063739,-0.00001436,0.00008750,-0.00003602,0.00015728,0.00 004754,-0.00033862,-0.00003199,0.00001605,0.00001717,-0.00000937,-0.00 003616,0.00001276,0.00000776,-0.00004563,-0.00002262,0.00036707,-0.000 05419,0.00101661,-0.00001154,-0.00000532,0.00000850,0.00000912,0.00000 456,-0.00001218,0.00536640,-0.00251439,0.01574073,0.00000342,0.0000060 6,0.00000219,0.00000978,0.00000460,0.00000236,-0.00001880,0.00001513,0 .00000869,0.00208025,0.00078329,-0.00062539,-0.00001695,-0.00000594,-0 .00000014,-0.11172156,0.01405034,-0.18265243,0.00000861,-0.00000561,-0 .00000422,0.00256697,-0.16434707,0.68388590,-0.00342867,-0.00070666,0. 00100603,-0.00003442,0.00000616,0.00000880,-0.00004766,-0.00000849,-0. 00001080,-0.00003481,0.00013084,-0.00012372,-0.00004253,0.00004742,-0. 00000974,-0.00069516,-0.00091383,0.00194558,-0.00001507,0.00000662,0.0 0003157,-0.00001848,0.00004888,-0.00002529,-0.00240618,-0.00085689,0.0 0229418,0.00000967,-0.00017080,0.00006124,0.00027546,0.00004201,-0.000 07390,0.00005353,-0.00004992,-0.00000377,0.00002296,0.00006927,-0.0000 2295,-0.00015507,0.00007341,0.00000865,0.00029304,-0.00026786,0.001768 67,0.00003110,0.00000588,-0.00001280,-0.00002620,-0.00000284,0.0000239 1,-0.00375350,-0.01224604,0.03691926,-0.00000892,-0.00000668,-0.000004 86,-0.00001790,-0.00001106,-0.00000543,0.00004387,-0.00004142,-0.00002 791,-0.00217362,-0.00016608,-0.00280395,0.00003552,0.00001000,0.000004 02,-0.12351916,-0.00261975,-0.02643311,-0.00001876,0.00001829,0.000009 17,0.03680385,0.01301277,-0.02521367,0.71904766,-0.00119736,-0.0004665 4,0.00026262,-0.00000404,0.00000103,0.00000573,-0.00002232,-0.00000280 ,-0.00000517,-0.00000918,0.00004074,-0.00000413,-0.00002195,0.00001443 ,-0.00000849,0.00002844,-0.00026291,0.00159825,-0.00001181,0.00001205, 0.00001993,-0.00000400,0.00002166,-0.00001175,-0.00097306,-0.00170836, 0.00019461,0.00002605,-0.00005674,0.00000766,0.00006245,0.00010524,-0. 00003552,-0.00003577,-0.00001482,0.00003089,-0.00000195,0.00003296,-0. 00000319,-0.00005317,0.00002787,0.00000722,0.00025493,-0.00023406,0.00 073753,0.00002720,0.00000065,-0.00001499,0.00000302,-0.00001555,0.0000 0144,-0.00656374,0.00038493,0.01270567,-0.00001570,0.00000319,-0.00000 073,0.00000063,0.00000268,-0.00000110,0.00000675,-0.00000928,-0.000020 16,0.00025774,0.00193304,-0.00162682,0.00001783,-0.00000005,0.00000240 ,-0.01824358,-0.08709296,0.05785568,-0.00000584,0.00000966,0.00000511, 0.02277465,0.00878485,0.00669642,0.08954714,0.19045815,0.00217834,0.00 022605,0.00007953,0.00003328,-0.00000594,-0.00001727,0.00005225,0.0000 0951,0.00001132,0.00008385,-0.00013481,0.00010313,0.00003888,-0.000052 14,0.00000325,-0.00195305,0.00084115,-0.00311253,0.00001868,-0.0000063 1,-0.00003423,0.00002109,-0.00004813,0.00002156,0.00285867,0.00035274, -0.00085640,-0.00002419,0.00018359,-0.00005249,-0.00016612,0.00000831, 0.00006354,-0.00006299,0.00004635,0.00001759,-0.00001214,-0.00007414,0 .00001467,0.00015336,-0.00008959,-0.00001335,-0.00014944,0.00029125,-0 .00186146,-0.00002518,-0.00001058,0.00002379,0.00002596,-0.00000092,-0 .00002357,0.01840158,0.00969788,-0.01689721,0.00000741,0.00001088,0.00 000315,0.00001848,0.00001395,0.00000358,-0.00004529,0.00004229,0.00002 639,-0.00326565,-0.00144162,0.00563589,-0.00003858,-0.00001191,-0.0000 0397,0.02507329,0.06711109,-0.28029000,0.00001646,-0.00001320,-0.00000 930,-0.05781884,0.00078461,-0.03138322,0.05456663,-0.13418836,0.624035 70,0.00040142,-0.00018946,0.00142302,0.00001050,-0.00000109,-0.0000108 1,0.00002740,0.00000470,0.00000603,-0.00000880,-0.00005973,0.00005468, 0.00002378,-0.00002605,0.00000312,-0.00363098,-0.00085981,0.00053832,0 .00001104,-0.00000015,-0.00001826,0.00001008,-0.00002573,0.00001369,-0 .00009392,0.00065040,-0.00343697,0.00004610,0.00009964,-0.00003206,-0. 00018543,-0.00004629,0.00011412,-0.00003166,0.00002617,0.00001906,-0.0 0000963,-0.00005062,0.00000960,0.00011719,-0.00003866,-0.00001064,0.00 146121,0.00076770,-0.00187168,-0.00001380,-0.00000489,0.00001584,0.000 01469,0.00000383,-0.00001119,0.00445377,0.00160269,-0.00748764,0.00000 602,0.00000402,0.00000199,0.00000742,0.00000509,0.00000264,-0.00002436 ,0.00002074,0.00001456,0.00033920,-0.00040398,0.00146586,-0.00001961,- 0.00000464,-0.00000298,-0.05843337,-0.00342456,-0.02731474,0.00001058, -0.00000914,-0.00000596,-0.29650304,-0.07279625,0.10253786,-0.01913974 ,-0.00988237,0.02438293,0.71445168,0.00009712,0.00012988,0.00046214,0. 00000321,-0.00000159,-0.00000816,0.00001655,0.00000322,0.00000340,0.00 000400,-0.00003632,0.00000047,0.00001174,-0.00001570,-0.00000358,-0.00 064467,0.00049285,-0.00003628,0.00000294,-0.00000312,-0.00001158,0.000 00397,-0.00001229,0.00000501,0.00287343,0.00274715,-0.00123597,0.00005 111,0.00007027,-0.00000781,-0.00000380,-0.00018215,-0.00002201,0.00000 963,0.00001584,-0.00000546,0.00000368,-0.00003849,0.00000617,0.0000183 5,-0.00002653,-0.00002050,0.00060151,0.00010006,-0.00048542,-0.0000118 8,0.00000548,0.00001444,0.00000718,0.00000174,-0.00000550,0.00154866,0 .00597460,0.00061280,0.00000366,-0.00000331,-0.00000122,0.00000276,0.0 0000517,0.00000124,-0.00000424,0.00001093,0.00001008,0.00007870,-0.000 46562,0.00070510,-0.00001192,-0.00000084,-0.00000117,-0.01584634,0.008 42944,-0.02015575,0.00000179,-0.00000440,-0.00000103,-0.05492709,-0.08 437557,0.04682459,-0.01106362,-0.01111600,0.01409119,0.08707672,0.1896 3987,-0.00007430,0.00013508,-0.00080584,-0.00001783,0.00000316,0.00001 654,-0.00003749,-0.00000656,-0.00000800,-0.00001018,0.00008443,-0.0000 7174,-0.00002838,0.00003442,0.00000170,0.00044452,0.00005005,0.0007126 1,-0.00001267,0.00000232,0.00002425,-0.00001303,0.00003291,-0.00001520 ,-0.01092642,-0.00260538,0.00395414,-0.00001701,-0.00014278,0.00005731 ,0.00004881,-0.00004468,0.00009372,0.00004178,-0.00003087,-0.00002752, 0.00001043,0.00006350,-0.00001312,-0.00012151,0.00005628,0.00003358,-0 .00138411,-0.00059516,0.00079586,0.00001874,0.00000846,-0.00002331,-0. 00001772,-0.00000542,0.00001665,-0.00703213,0.00072979,-0.00005249,-0. 00000771,-0.00000651,-0.00000197,-0.00001243,-0.00000703,-0.00000303,0 .00003074,-0.00002594,-0.00001817,-0.00029011,0.00043212,-0.00186133,0 .00002759,0.00000700,0.00000225,0.01511001,-0.01227104,0.05630555,-0.0 0001310,0.00000924,0.00000745,0.04158652,0.03564621,-0.15601843,0.0286 0166,0.01489690,-0.03756408,0.05996528,-0.13486288,0.62650775,0.002107 71,0.00047656,-0.00004334,0.00002065,-0.00000476,-0.00000235,0.0000240 0,0.00000409,0.00000557,0.00003149,-0.00005975,0.00005070,0.00002211,- 0.00002390,0.00000989,-0.00072723,-0.00002403,-0.00005531,0.00001100,- 0.00000486,-0.00001620,0.00001005,-0.00002538,0.00001262,0.01016749,0. 00248333,-0.00323442,-0.00002133,0.00007690,-0.00002837,-0.00008311,0. 00000588,0.00000795,-0.00002517,0.00002176,-0.00000516,-0.00000998,-0. 00002684,0.00000866,0.00006350,-0.00003546,-0.00000010,0.00006248,0.00 000500,-0.00066308,-0.00001797,-0.00000260,0.00000368,0.00000925,0.000 00412,-0.00000906,0.00489409,0.00134793,-0.00573386,0.00000283,0.00000 158,0.00000246,0.00000926,0.00000151,-0.00000048,-0.00002438,0.0000216 4,0.00001441,-0.00250029,-0.00109413,0.00280143,-0.00001803,-0.0000027 6,-0.00000207,0.02279868,-0.01887700,0.07482036,0.00000802,-0.00000795 ,-0.00000502,-0.06027537,-0.00913273,-0.00361282,-0.29288541,-0.053900 87,0.04071682,0.03455073,0.02329901,-0.06305239,0.63990334,0.00063316, -0.00043417,-0.00009959,-0.00000493,0.00000504,0.00000006,0.00000710,0 .00000069,0.00000146,0.00001062,-0.00000466,-0.00002244,0.00000952,-0. 00000333,0.00000437,0.00017092,0.00006429,-0.00033639,0.00000561,-0.00 000539,-0.00000722,-0.00000045,-0.00000636,0.00000238,0.00023768,0.001 44278,0.00141920,-0.00000351,0.00000818,0.00001070,-0.00001100,-0.0000 7901,0.00000209,0.00002127,-0.00000654,-0.00001607,0.00000436,-0.00000 635,-0.00000033,-0.00000315,-0.00000897,-0.00000545,-0.00014258,0.0002 8980,-0.00013953,-0.00001035,0.00000314,0.00000736,-0.00000237,0.00000 240,-0.00000256,0.00080180,0.00606357,0.00205236,0.00001219,-0.0000003 9,-0.00000072,-0.00000177,0.00000221,0.00000455,0.00000438,0.00000287, 0.00000634,-0.00111987,-0.00032518,0.00073008,-0.00000838,-0.00000242, -0.00000214,-0.00666966,-0.00163484,0.01916189,-0.00000028,-0.00000229 ,-0.00000047,-0.00781380,-0.00550316,-0.00165658,-0.07162615,-0.085224 87,0.03541760,0.01162242,0.01050090,0.00148831,0.08984171,0.19903658,- 0.00010027,-0.00019013,-0.00023083,-0.00000428,0.00000194,0.00000331,- 0.00000560,-0.00000109,-0.00000141,-0.00002148,0.00001791,-0.00001519, -0.00000487,0.00000693,-0.00000201,-0.00080011,-0.00053972,0.00078858, -0.00000258,0.00000054,0.00000341,-0.00000365,0.00000610,-0.00000304,0 .00439502,0.00280053,-0.00493917,0.00001533,-0.00001440,0.00000346,0.0 0002523,-0.00002068,-0.00001631,0.00001321,-0.00000730,-0.00000406,0.0 0000277,0.00000335,-0.00000048,-0.00001654,0.00000829,-0.00000144,0.00 019725,0.00005292,0.00044104,0.00000174,0.00000349,-0.00000281,-0.0000 0304,0.00000126,0.00000177,-0.00340226,0.00255765,-0.00422159,0.000001 61,-0.00000186,0.00000004,-0.00000248,-0.00000075,0.00000104,0.0000078 2,-0.00000536,-0.00000224,0.00147635,0.00044268,-0.00042120,0.00000346 ,0.00000108,0.00000077,0.03324490,0.01160770,-0.01388733,-0.00000223,0 .00000056,0.00000167,-0.00753765,-0.00243576,-0.00120527,0.10108838,0. 04636521,-0.15659831,-0.02367461,0.00860732,-0.03486617,0.00641352,-0. 16271694,0.69077243,-0.00256586,-0.00040194,-0.00054354,-0.00004084,0. 00000865,0.00001907,-0.00006960,-0.00001202,-0.00001514,-0.00007157,0. 00016882,-0.00012889,-0.00005488,0.00006649,-0.00001090,0.00053747,-0. 00023882,0.00073045,-0.00002598,0.00001180,0.00004672,-0.00002593,0.00 006528,-0.00003139,-0.01651104,-0.01130398,0.01743241,0.00001370,-0.00 023594,0.00007004,0.00023857,0.00003397,-0.00001430,0.00006250,-0.0000 6504,-0.00000971,0.00002063,0.00010316,-0.00002205,-0.00020012,0.00010 716,0.00001605,-0.00067259,-0.00041533,0.00165054,0.00004467,0.0000061 5,-0.00003021,-0.00002932,-0.00000712,0.00003027,-0.00344090,-0.001346 80,0.00357290,-0.00001656,-0.00000553,-0.00000314,-0.00002266,-0.00001 213,-0.00000467,0.00005876,-0.00005299,-0.00003862,0.00199517,0.001038 32,-0.00251150,0.00005263,0.00001000,0.00000477,-0.00607193,0.00831127 ,-0.02837992,-0.00002264,0.00002071,0.00001319,0.01679502,-0.00729567, 0.03015008,-0.05873732,-0.01648816,0.01581109,-0.11268034,-0.01489166, 0.01905475,-0.23090761,0.00405467,-0.11847283,0.64014524,-0.00053700,- 0.00006987,-0.00044299,-0.00000211,-0.00000503,0.00001047,-0.00002511, -0.00000454,-0.00000575,-0.00002506,0.00006603,-0.00003116,-0.00002329 ,0.00002472,-0.00000279,0.00064659,-0.00012586,0.00010712,-0.00000444, 0.00000091,0.00001720,-0.00000753,0.00002483,-0.00001083,-0.01125909,0 .01419909,0.00401148,-0.00000972,-0.00008456,0.00002362,0.00008615,0.0 0003042,-0.00002053,0.00000409,-0.00001031,0.00000665,0.00000720,0.000 03931,-0.00000625,-0.00006994,0.00003980,0.00001327,-0.00052999,-0.000 28057,0.00066988,0.00000975,0.00000082,-0.00001137,-0.00001344,-0.0000 0184,0.00000708,-0.00126257,-0.00130652,0.00109753,-0.00000083,-0.0000 0149,-0.00000200,-0.00000610,-0.00000949,-0.00000085,0.00001431,-0.000 01921,-0.00001192,0.00017099,0.00020869,-0.00070524,0.00001618,0.00000 570,0.00000337,0.00866037,-0.00689315,0.00735476,-0.00000771,0.0000083 1,0.00000482,-0.02013534,0.00012855,0.01201870,-0.00381398,0.00971526, -0.01014255,-0.00092896,-0.08180410,0.06865937,-0.00988718,-0.06731549 ,0.01420206,0.08714882,0.18965822,0.00023717,-0.00012637,0.00117650,0. 00001996,-0.00000548,-0.00001740,0.00004198,0.00000729,0.00000888,0.00 001369,-0.00009400,0.00007686,0.00003341,-0.00003918,0.00000175,-0.001 59231,-0.00028640,-0.00009415,0.00001455,-0.00000436,-0.00002712,0.000 01566,-0.00003687,0.00001800,0.01724539,0.00397231,0.01456189,0.000037 85,0.00015714,-0.00004828,-0.00015565,-0.00004248,0.00001293,-0.000039 57,0.00004306,0.00002519,-0.00001155,-0.00007235,0.00001509,0.00014522 ,-0.00006223,-0.00002264,0.00139463,0.00061148,-0.00131816,-0.00002489 ,-0.00000515,0.00002630,0.00002017,0.00000250,-0.00001949,0.00270687,0 .00068711,-0.00240247,0.00001062,0.00000348,0.00000101,0.00001246,0.00 000835,0.00000386,-0.00003479,0.00002955,0.00002206,0.00067339,-0.0002 5873,0.00084979,-0.00003139,-0.00000593,-0.00000266,-0.02906011,0.0072 8057,-0.04857592,0.00001407,-0.00001172,-0.00000773,0.07357387,0.02018 320,-0.01483071,-0.02771797,-0.01806371,0.05143868,-0.02806638,0.06019 718,-0.28284854,-0.07135120,0.02272380,-0.18259771,0.01640153,-0.13423 724,0.59947261,0.00182157,0.00025853,0.00070999,0.00003669,-0.00000721 ,-0.00002036,0.00007025,0.00001220,0.00001538,0.00006406,-0.00015329,0 .00011761,0.00005443,-0.00006373,0.00001016,-0.00067198,0.00006573,-0. 00043211,0.00002632,-0.00001186,-0.00004644,0.00002581,-0.00006317,0.0 0002854,-0.92491697,-0.27676682,0.39175926,0.00000151,0.00022692,-0.00 006716,-0.00021221,-0.00004747,-0.00000864,-0.00005760,0.00006328,0.00 001122,-0.00001764,-0.00010113,0.00002232,0.00019265,-0.00009986,-0.00 002656,0.00095693,0.00047649,-0.00135413,-0.00004213,-0.00000531,0.000 03198,0.00002759,0.00000823,-0.00002871,0.00212608,0.00115747,-0.00259 718,0.00001655,0.00000445,0.00000327,0.00002184,0.00001196,0.00000388, -0.00005563,0.00005067,0.00003605,-0.00093931,-0.00070420,0.00176127,- 0.00005326,-0.00001038,-0.00000551,-0.00548742,-0.00097195,0.00109422, 0.00002029,-0.00001729,-0.00001188,0.01078831,0.00074055,-0.00027523,0 .00162198,0.00183641,-0.01033259,-0.01262922,-0.00984730,0.02595030,-0 .05120021,-0.01190222,0.00875564,-0.23151243,-0.05010693,0.06263901,1. 20874108,0.00057773,0.00004842,0.00019087,0.00001009,-0.00000058,-0.00 000603,0.00002178,0.00000378,0.00000486,0.00002213,-0.00005275,0.00004 044,0.00001784,-0.00002171,0.00000385,-0.00020677,0.00009328,-0.000137 04,0.00000727,-0.00000199,-0.00001368,0.00000854,-0.00002101,0.0000094 0,-0.27676179,-0.12711056,0.12233269,-0.00000600,0.00007057,-0.0000288 1,-0.00007386,0.00002548,0.00000694,-0.00001949,0.00001731,0.00000285, -0.00000802,-0.00002874,0.00000646,0.00006643,-0.00003524,-0.00000244, 0.00029656,0.00008137,-0.00046583,-0.00001013,-0.00000591,0.00000554,0 .00000993,0.00000268,-0.00000845,0.00086169,-0.00067610,-0.00112764,0. 00000186,0.00000395,0.00000267,0.00000713,0.00000418,0.00000018,-0.000 01826,0.00001713,0.00001070,-0.00027981,-0.00012069,0.00058754,-0.0000 1524,-0.00000450,-0.00000185,-0.00098759,-0.00188320,0.00090733,0.0000 0685,-0.00000597,-0.00000466,0.00151775,0.00678352,0.00385250,0.001064 00,0.00813060,-0.00028728,-0.01343566,-0.00563486,0.00988724,-0.008379 27,-0.00079724,-0.00307075,-0.05002391,-0.07504255,0.02825684,0.344513 54,0.20164384,-0.00087547,-0.00016167,-0.00017501,-0.00001850,0.000003 07,0.00000777,-0.00003123,-0.00000549,-0.00000678,-0.00003096,0.000070 63,-0.00005093,-0.00002255,0.00002929,-0.00000408,0.00012700,-0.000089 75,0.00029705,-0.00001245,0.00000479,0.00001907,-0.00001151,0.00002785 ,-0.00001202,0.39176794,0.12233299,-0.21310656,0.00000402,-0.00010033, 0.00002655,0.00008629,0.00002399,0.00001113,0.00002734,-0.00002870,-0. 00000645,0.00000763,0.00004321,-0.00000929,-0.00008078,0.00004487,0.00 000894,-0.00026484,-0.00019220,0.00057842,0.00001864,0.00000523,-0.000 01252,-0.00001311,-0.00000072,0.00001395,-0.00081924,-0.00071558,0.001 15752,-0.00000604,-0.00000489,-0.00000206,-0.00000923,-0.00000769,-0.0 0000276,0.00002415,-0.00002225,-0.00001617,0.00046605,0.00033142,-0.00 082345,0.00002368,0.00000656,0.00000299,0.00081291,0.00077477,-0.00381 706,-0.00000873,0.00000762,0.00000528,-0.00330740,0.00329288,-0.005635 29,-0.00735417,0.00037729,0.00231177,0.03826723,0.01210445,-0.01794629 ,-0.00333684,-0.00529536,0.01568018,0.06231387,0.02818543,-0.11450056, -0.47821890,-0.15897421,0.33535846,-0.00040271,-0.00018279,-0.00101770 ,-0.00264498,0.00075860,0.00199906,0.00015480,0.00003055,0.00004704,-0 .00047997,0.00431115,-0.00162681,0.00002942,-0.00013853,-0.00013459,-0 .00498091,-0.00096088,-0.00373630,-0.00005978,0.00011899,0.00005188,-0 .00004350,-0.00002106,0.00004613,-0.00001701,-0.00000591,0.00000747,0. 00734303,0.00454987,-0.00954536,-0.13620960,-0.06455913,0.10372376,0.0 0011627,-0.00026730,0.00014538,0.00035620,0.00016683,-0.00057660,0.000 08987,0.00067524,0.00063262,-0.02025259,-0.01323097,0.02241404,-0.0017 1982,0.00113253,-0.00178331,-0.00021265,0.00004578,0.00000370,-0.00024 405,0.00001779,0.00097346,-0.00000597,-0.00005464,0.00011937,0.0001763 7,0.00005912,0.00003330,-0.00003955,0.00004181,0.00002576,-0.00047168, -0.00007318,0.00023361,-0.00015013,-0.00003952,0.00007636,-0.00027406, 0.00010401,-0.00042937,0.00004831,-0.00004811,0.00001078,-0.00009427,- 0.00005044,0.00010326,0.00003091,0.00000541,0.00001715,-0.00003433,-0. 00000028,-0.00005604,-0.00000556,-0.00000512,-0.00000328,-0.00001385,0 .00000557,0.00001274,0.00002054,0.00000589,-0.00000992,0.15779911,-0.0 0000511,0.00073717,-0.00060881,-0.00087538,0.00045124,-0.00103652,-0.0 0019982,-0.00001713,-0.00005498,0.00215279,-0.00703722,0.00224913,0.00 027997,0.00019638,-0.00014324,-0.00094423,0.00077703,-0.00029941,-0.00 002849,-0.00016889,-0.00008277,0.00007936,0.00004882,-0.00008970,0.000 00128,0.00000116,0.00000018,-0.01570757,-0.01159766,0.01900355,-0.0633 6606,-0.09392279,0.07741343,-0.00066533,0.00028696,0.00049742,-0.00059 277,0.00081546,-0.00063802,0.01337148,0.00804776,-0.01756456,-0.001805 49,-0.00289131,0.00324562,0.00147111,-0.00029468,0.00197989,0.00028298 ,0.00012766,0.00032685,0.00014731,0.00041907,0.00014971,0.00007670,-0. 00000669,-0.00016959,-0.00027865,-0.00013484,-0.00006264,0.00011952,-0 .00012195,-0.00004105,-0.00023262,-0.00024427,0.00024271,0.00018941,0. 00008778,-0.00014268,-0.00002273,-0.00001640,-0.00006595,-0.00006909,0 .00010926,-0.00007266,-0.00000954,-0.00001650,0.00000682,0.00001469,0. 00000223,0.00000029,-0.00000793,0.00000049,-0.00000463,-0.00000640,0.0 0000120,0.00000035,0.00000355,0.00001140,0.00000208,-0.00000228,-0.000 00601,-0.00000224,0.06672386,0.10573095,-0.00111626,-0.00017964,0.0009 4948,0.00226453,-0.00078792,-0.00050910,0.00006698,-0.00000014,0.00000 846,-0.00068632,0.00261385,-0.00008106,-0.00006973,0.00009715,0.000060 70,-0.00247509,-0.00004963,-0.00130659,-0.00004274,0.00013227,0.000051 02,-0.00007397,0.00004043,0.00000225,-0.00000676,-0.00000209,0.0000032 9,0.00449831,0.00317485,-0.00650567,0.10596421,0.08046811,-0.17679421, -0.00010795,-0.00040135,-0.00002901,0.00014772,0.00011887,0.00014488,0 .01464383,0.00825547,-0.02051082,-0.01070967,-0.00713160,0.00997834,-0 .00051902,0.00021939,-0.00018998,-0.00024181,-0.00002826,-0.00020694,- 0.00043068,-0.00002323,0.00087244,-0.00016815,0.00000971,-0.00009693,0 .00018684,0.00006468,-0.00000666,0.00003020,0.00000416,-0.00001290,0.0 0018564,-0.00005021,-0.00067218,-0.00009088,-0.00007801,0.00014575,-0. 00018537,0.00008185,-0.00021221,0.00000403,-0.00002108,0.00004381,-0.0 0004103,-0.00003565,0.00004630,0.00001377,0.00000121,-0.00000308,-0.00 001373,0.00000083,-0.00002758,0.00000009,-0.00000094,0.00000063,-0.000 00545,0.00000671,0.00000858,0.00000964,-0.00000069,-0.00000556,-0.1103 6540,-0.08263075,0.19601517,-0.00000752,0.00062909,0.00002208,-0.00016 635,-0.00015305,-0.00008385,-0.00012985,-0.00002436,-0.00003215,0.0012 7052,0.00097688,0.00059340,-0.01767982,0.00737085,-0.00030601,-0.00018 686,0.00072950,0.00023237,0.00082780,-0.00162436,0.00106898,0.00039663 ,0.00141910,-0.00077262,-0.00001096,-0.00000489,0.00000457,-0.00353301 ,-0.00253319,-0.00009262,-0.00007665,-0.00004428,-0.00034410,-0.297177 51,-0.05858329,-0.03306540,0.00043410,-0.00019027,-0.00041886,0.000078 80,-0.00012216,0.00001654,-0.00021655,0.00101673,0.00008614,0.00027212 ,0.00018526,0.00009480,0.00010429,-0.00021799,0.00027799,-0.00011208,- 0.00007372,-0.00006300,-0.00007398,0.00002630,-0.00003380,-0.00007845, -0.00002168,-0.00005085,0.00096647,-0.00153942,-0.00260149,-0.00007776 ,-0.00010114,-0.00001097,0.00013561,0.00003044,-0.00000078,0.00004051, -0.00002698,-0.00003132,-0.00078924,0.00104610,0.00057782,-0.00002361, 0.00002097,0.00000912,-0.00002513,0.00003211,0.00002508,0.00001230,-0. 00001547,-0.00001590,0.00001165,-0.00002088,-0.00000916,-0.00002164,0. 00001304,0.00001665,0.00001679,0.00000590,-0.00000734,0.00000028,0.000 11283,-0.00000417,0.32471538,0.00034892,-0.00039542,0.00038110,-0.0002 7162,-0.00045974,0.00013753,-0.00055254,-0.00012964,-0.00012228,0.0011 4221,0.00127565,0.00202279,0.04041030,-0.00530320,0.00340819,0.0007812 9,0.00040840,-0.00009518,-0.00041433,0.00330778,-0.00180811,-0.0002493 1,-0.00370149,0.00082234,-0.00004844,-0.00001515,0.00002072,-0.0215875 5,-0.00566948,-0.00260190,-0.00076079,0.00056640,0.00012594,-0.0642326 9,-0.05958310,-0.00666030,0.00120251,-0.00208182,-0.00348203,0.0002023 4,0.00001517,-0.00006281,-0.00016821,-0.00155438,0.00026367,0.00028374 ,0.00033866,-0.00021590,-0.00069260,-0.00043879,0.00039841,0.00014633, -0.00015417,-0.00013941,-0.00010424,0.00012167,0.00001479,-0.00033877, 0.00023394,-0.00013668,-0.00073686,0.00194651,0.00407717,-0.00014868,- 0.00006194,-0.00001529,0.00043540,0.00009465,-0.00005503,0.00017171,0. 00010884,-0.00009672,0.00153934,-0.00105499,-0.00141870,-0.00010749,-0 .00001252,0.00002515,-0.00005907,-0.00005515,0.00005353,0.00003042,0.0 0001163,-0.00003445,0.00003203,0.00002539,-0.00000225,-0.00008067,-0.0 0002248,0.00004037,0.00007154,0.00001918,-0.00003156,0.00003333,-0.000 03632,-0.00005293,0.05397301,0.07384555,0.00000897,0.00040365,-0.00027 665,0.00100485,0.00044710,0.00090424,-0.00035897,-0.00008865,-0.000062 90,-0.00005956,0.00079521,0.00341694,-0.00786980,0.00219652,0.00027357 ,0.00011893,0.00038187,-0.00014333,-0.00012912,-0.00077966,0.00036335, -0.00018422,0.00071692,-0.00070494,-0.00000160,-0.00000021,0.00000105, -0.02437526,-0.00934684,-0.00653580,-0.00006669,0.00097647,0.00038434, -0.02995655,-0.00559013,-0.05349963,0.00074430,-0.00283327,-0.00287123 ,0.00001945,0.00007943,-0.00012801,-0.00004280,-0.00039632,0.00089791, -0.00045023,0.00035013,-0.00156452,-0.00070451,-0.00026501,0.00020090, 0.00019624,0.00005153,0.00002886,-0.00003945,0.00005768,0.00008558,-0. 00023916,0.00026904,-0.00001455,0.00063970,-0.00098809,-0.00046311,-0. 00017257,-0.00008343,-0.00005523,0.00025753,0.00004056,-0.00005462,-0. 00002616,0.00002011,-0.00000674,-0.00064750,0.00023506,0.00048269,-0.0 0000008,-0.00001369,0.00000334,0.00001765,-0.00001288,-0.00000441,-0.0 0000680,0.00002085,0.00000256,-0.00000863,0.00001934,0.00000560,0.0000 0488,-0.00002819,-0.00000550,-0.00000099,0.00000427,-0.00000163,0.0000 1841,0.00007203,0.00003188,0.03692755,0.00832750,0.05393059,0.00010722 ,-0.00001181,-0.00016698,-0.00131308,-0.00178851,0.00124664,0.00018565 ,0.00003122,0.00005793,0.00150562,-0.00005589,0.00001309,0.00671444,0. 00954205,-0.01974202,-0.00019930,0.00016904,-0.00010785,-0.00185622,0. 00263969,0.00048629,0.00005004,-0.00055413,-0.00010364,0.00002058,0.00 000681,-0.00000884,0.00032738,0.00154643,-0.00434296,0.00010789,0.0002 9330,0.00075216,-0.09303238,-0.03980843,0.09746838,0.00016018,0.000203 39,0.00024198,-0.00013234,0.00014077,-0.00012338,-0.00003557,-0.000259 85,0.00050648,-0.00094976,-0.00014812,-0.00209817,-0.00008017,-0.00000 427,0.00002259,0.00023210,0.00009614,0.00007175,0.00006752,-0.00002387 ,0.00021123,0.00014496,0.00001011,0.00004301,0.00057189,0.00056084,-0. 00027263,-0.00010990,-0.00019039,-0.00009164,-0.00014387,-0.00006045,- 0.00000143,-0.00009705,0.00000957,0.00002864,0.00044256,0.00102365,-0. 00094626,0.00003944,-0.00000473,-0.00000729,0.00003606,0.00000725,-0.0 0002438,-0.00001750,0.00000305,0.00001146,-0.00001840,-0.00000323,0.00 000388,0.00003680,0.00000426,-0.00001825,-0.00003111,-0.00000887,0.000 01326,0.00014408,0.00006992,0.00000895,-0.00858206,-0.01008338,0.02566 156,0.09624268,0.00014123,-0.00030161,0.00005608,-0.00133293,-0.001758 90,0.00128535,0.00008853,0.00001723,0.00004427,0.00070857,-0.00204996, -0.00751796,-0.01246198,-0.01620984,0.03030631,0.00001835,-0.00001456, 0.00003127,0.00429849,-0.00362454,-0.00123182,-0.00007132,0.00003304,- 0.00028751,-0.00000900,-0.00000282,0.00000390,0.00900209,0.01127317,-0 .01422901,0.00035603,0.00069752,-0.00008299,-0.03328099,-0.08282654,0. 07742823,-0.00003935,0.00014321,0.00102022,-0.00017532,0.00003352,0.00 013674,0.00012724,-0.00004692,-0.00012486,-0.00096030,0.00030706,-0.00 195621,-0.00014637,0.00006449,-0.00006384,-0.00010475,-0.00000019,-0.0 0002218,0.00002308,-0.00006268,0.00027447,0.00012859,-0.00001862,0.000 07882,-0.00069064,0.00074338,0.00028469,0.00001232,0.00005012,0.000080 84,-0.00008015,-0.00004976,0.00001769,0.00003411,-0.00000925,-0.000011 65,-0.00047621,-0.00086076,0.00193832,-0.00001363,-0.00000259,0.000004 68,-0.00001603,-0.00000019,0.00000876,0.00000700,0.00000128,-0.0000063 7,0.00000635,-0.00000475,-0.00000215,-0.00001526,-0.00000684,0.0000074 6,0.00001274,0.00000565,-0.00000469,0.00010512,-0.00083114,-0.00044578 ,-0.00238163,-0.00161720,0.00442878,0.03628242,0.09836078,0.00003330,- 0.00015019,0.00017619,0.00220278,0.00151630,0.00112295,0.00013678,0.00 003959,0.00005139,0.00000941,-0.00239894,-0.00522107,0.00143802,0.0037 0036,-0.00641379,-0.00019757,0.00002706,0.00002867,-0.00053411,0.00023 594,0.00130529,-0.00036584,0.00024690,-0.00018125,-0.00000744,-0.00000 269,0.00000337,0.00940664,0.00905892,-0.01607622,0.00007581,0.00083658 ,0.00026433,0.08862182,0.08423882,-0.24844013,-0.00009596,-0.00010194, 0.00097540,-0.00023645,-0.00010557,-0.00002370,0.00030587,-0.00025706, 0.00008308,-0.00125656,-0.00012121,-0.00182588,-0.00020412,0.00014774, -0.00019924,0.00000296,-0.00000759,0.00009697,-0.00000817,-0.00010700, 0.00010904,0.00021877,-0.00001887,0.00007671,0.00060076,-0.00125698,0. 00057202,0.00004034,0.00008775,-0.00003508,-0.00015848,-0.00004735,0.0 0008915,0.00002933,0.00000109,-0.00001628,0.00045936,-0.00008738,-0.00 008119,-0.00001179,-0.00000980,0.00000209,-0.00001344,-0.00000899,0.00 000892,0.00000255,0.00000607,-0.00000231,0.00000648,0.00000421,0.00000 050,-0.00001275,-0.00000829,0.00000319,0.00001086,0.00000519,-0.000004 60,0.00002636,-0.00072918,0.00001921,-0.00155304,-0.00265972,0.0059325 3,-0.09890412,-0.09150416,0.26632071,0.00001666,-0.00002478,0.00010877 ,-0.00002227,-0.00001956,0.00004090,-0.00004561,-0.00000409,-0.0000114 5,0.00031317,-0.00057903,-0.00036372,-0.00001549,0.00003311,0.00005572 ,0.00021038,-0.00034707,-0.00045464,0.00002772,-0.00012524,-0.00003157 ,0.00003582,-0.00000287,-0.00002269,0.00000436,0.00000112,-0.00000288, -0.00027347,-0.00083495,0.00145310,-0.00133342,0.00058491,0.00079222,0 .00002523,0.00010901,-0.00007122,-0.00019019,0.00009687,-0.00006157,-0 .14004517,-0.05960844,0.11394637,-0.00007687,0.00068622,-0.00058475,0. 00009681,0.00008468,-0.00005082,0.00003079,0.00007043,0.00015246,0.000 08085,0.00002793,-0.00007363,0.00005185,0.00000151,-0.00001647,-0.0000 1540,-0.00003346,-0.00000752,0.00000737,-0.00000955,-0.00000848,0.0000 0644,0.00002623,0.00003808,0.00003378,0.00000616,-0.00002391,0.0000093 5,-0.00005060,0.00001469,-0.00002068,0.00002760,-0.00002084,0.00000367 ,0.00003709,0.00000312,0.00000903,0.00001740,0.00000061,0.00000143,-0. 00000943,0.00000229,-0.00000169,-0.00000558,-0.00000164,0.00000683,0.0 0000334,-0.00000248,-0.00000621,-0.00000101,0.00000457,0.00087998,0.00 005753,-0.00017080,0.00000558,-0.00000367,0.00001028,0.00000453,-0.000 02615,-0.00005511,0.14728467,0.00009934,0.00004928,0.00005164,0.000246 30,-0.00008098,0.00005174,0.00001502,0.00000009,0.00000538,0.00044845, -0.00127985,0.00015792,-0.00003750,0.00003022,0.00004518,-0.00008373,- 0.00057247,-0.00008848,-0.00000862,0.00005702,0.00003220,-0.00003164,0 .00000555,0.00001262,-0.00001006,-0.00000328,0.00000497,0.00042497,0.0 0122517,0.00007578,0.01321120,0.00805236,-0.01690660,-0.00017429,0.000 06107,-0.00001366,0.00000683,-0.00007555,0.00010207,-0.06157300,-0.084 96170,0.07642666,0.00037977,0.00081972,0.00077799,-0.00015206,0.000069 98,-0.00020552,-0.00001361,-0.00001478,-0.00002423,-0.00011839,-0.0000 0824,-0.00001939,-0.00001262,-0.00000763,0.00002231,0.00003740,0.00002 423,0.00001635,0.00000184,0.00001301,-0.00000298,-0.00002110,0.0000770 5,0.00004866,-0.00002115,-0.00001199,0.00002113,0.00003416,-0.00000600 ,-0.00002716,0.00001591,-0.00002755,0.00002260,-0.00002114,-0.00000905 ,0.00000621,-0.00000564,-0.00002057,0.00000565,0.00000573,0.00000744,- 0.00000753,0.00000300,0.00001054,0.00000188,-0.00001603,-0.00000562,0. 00000915,0.00001491,0.00000302,-0.00000784,0.00009982,-0.00258572,-0.0 0364154,-0.00000916,-0.00000883,-0.00002114,-0.00001404,0.00011241,0.0 0009094,0.06595823,0.09125136,0.00010968,-0.00001274,0.00017762,0.0003 4066,-0.00012572,0.00007424,0.00004798,0.00001058,0.00001665,-0.000688 39,0.00090881,0.00085492,-0.00000644,-0.00008827,-0.00006327,0.0002673 0,0.00016999,0.00087706,-0.00002171,0.00011400,0.00000524,-0.00001629, -0.00003282,0.00005048,-0.00000144,-0.00000025,-0.00000010,0.00001524, 0.00180998,-0.00069842,0.01457077,0.00792919,-0.02052436,0.00000623,0. 00003585,0.00001498,-0.00008733,-0.00018067,0.00000516,0.11208708,0.07 305784,-0.18546572,0.00195895,0.00089045,0.00035989,-0.00026883,0.0000 9247,-0.00025410,0.00002340,0.00001347,-0.00006858,-0.00069782,0.00003 634,-0.00004234,0.00003257,0.00001396,0.00003966,0.00003738,0.00001273 ,0.00003386,-0.00004956,0.00004058,0.00001978,0.00002697,0.00002260,0. 00022649,-0.00003936,-0.00003022,-0.00001414,0.00004657,-0.00000483,-0 .00001602,0.00003674,-0.00005190,0.00002023,-0.00002269,0.00000622,-0. 00000204,-0.00001074,0.00001191,-0.00000972,0.00001795,0.00000307,-0.0 0000886,-0.00000065,-0.00000448,0.00000449,-0.00000159,0.00000009,0.00 001156,0.00000480,-0.00000020,0.00000085,-0.00036610,-0.00379701,-0.00 295751,-0.00000269,-0.00004162,-0.00001434,-0.00001062,0.00006967,0.00 011697,-0.12490688,-0.07868574,0.20285716,0.00005193,-0.00020252,0.000 24313,0.00005541,-0.00009789,0.00008627,0.00001226,0.00000376,-0.00000 885,0.00006865,-0.00025221,0.00019533,0.00001112,-0.00005128,-0.000040 34,0.00045789,0.00014904,-0.00049296,0.00001373,-0.00002171,-0.0000224 8,0.00002603,-0.00003104,0.00001704,-0.00001969,-0.00000631,0.00000872 ,-0.00025625,0.00026127,-0.00058283,0.00324208,0.00071685,0.00161464,0 .00005059,-0.00014333,0.00008984,-0.00057116,0.00089935,0.00054119,-0. 26943377,-0.04175657,-0.08873984,-0.00010267,0.00028043,0.00034383,0.0 0009476,0.00049981,-0.00011667,-0.00058767,0.00061012,0.00007809,0.000 12107,-0.00008850,-0.00013988,-0.00007870,-0.00005561,-0.00009719,0.00 024148,0.00018700,-0.00000332,-0.00002207,0.00000906,0.00001873,-0.000 13244,-0.00001218,-0.00010702,-0.00007166,-0.00013499,0.00015336,0.000 05310,0.00001318,-0.00004026,0.00000984,-0.00001226,-0.00001123,-0.000 03713,-0.00000894,0.00001105,-0.00002244,-0.00001245,0.00002239,0.0000 0717,0.00000632,-0.00001117,0.00001196,0.00000231,-0.00000454,-0.00002 993,-0.00000906,0.00001371,0.00002760,0.00000873,-0.00001258,0.0005235 6,-0.00032444,-0.00041026,-0.00001262,0.00001318,0.00000619,0.00000604 ,0.00001438,0.00001621,-0.01531333,-0.00161611,-0.00704093,0.29157356, -0.00045707,-0.00021913,-0.00033616,0.00013685,-0.00010667,0.00029121, -0.00033475,-0.00005692,-0.00006871,0.00025833,-0.00009297,0.00008226, 0.00003445,0.00007762,0.00002723,-0.00025170,0.00022787,-0.00007282,-0 .00001325,0.00000262,0.00004028,-0.00002305,0.00002958,-0.00002258,-0. 00003884,-0.00001280,0.00001716,-0.00116474,0.00029300,0.00007986,-0.0 1930551,-0.00468420,-0.00735432,0.00002908,0.00015880,-0.00010109,0.00 031087,-0.00042966,-0.00012186,-0.03943561,-0.05411389,-0.01523894,0.0 0119896,-0.00166886,-0.00256946,0.00033641,0.00021113,-0.00063678,0.00 041594,-0.00026080,0.00031859,0.00004736,-0.00005943,-0.00020578,-0.00 015105,-0.00005310,-0.00005546,0.00004379,0.00004002,0.00007762,0.0000 5462,-0.00003530,-0.00001150,-0.00044627,-0.00002114,-0.00032681,0.000 27972,0.00000296,0.00011577,0.00012749,0.00005401,-0.00008427,-0.00001 003,0.00000439,0.00001095,-0.00008542,-0.00002226,0.00001364,-0.000049 06,-0.00001668,0.00004744,0.00002320,0.00000916,-0.00002902,0.00002165 ,0.00000095,-0.00000498,-0.00006017,-0.00002067,0.00003462,0.00005563, 0.00001954,-0.00002389,0.00032248,0.00070421,0.00054233,0.00002732,0.0 0007937,0.00005943,-0.00003678,0.00000840,-0.00000245,-0.01073830,-0.0 0242241,-0.00518514,0.04310310,0.05613239,-0.00024421,-0.00024832,-0.0 0042880,0.00003620,-0.00006420,0.00015186,-0.00018644,-0.00002461,-0.0 0004095,-0.00001471,-0.00014483,0.00012236,0.00004678,0.00004211,0.000 01395,0.00050023,-0.00005473,0.00032675,0.00001283,-0.00001156,0.00001 284,-0.00000047,-0.00000594,-0.00000529,-0.00006141,-0.00001976,0.0000 2676,-0.00055548,0.00062629,0.00062626,-0.02317848,-0.00444303,-0.0108 6334,-0.00001342,0.00016082,-0.00008154,-0.00003920,0.00002045,0.00024 516,-0.08742518,-0.01582594,-0.08228285,0.00167365,-0.00317308,-0.0024 8678,0.00034834,0.00013895,-0.00043007,0.00012028,0.00015249,0.0003190 5,-0.00045723,0.00023814,-0.00050014,0.00001828,0.00000416,-0.00002582 ,-0.00004741,-0.00001165,0.00004141,0.00001889,-0.00001155,0.00000655, -0.00081035,-0.00004807,-0.00004782,0.00013987,-0.00000762,0.00000130, 0.00023821,0.00012279,-0.00015035,-0.00000596,0.00000111,-0.00000481,- 0.00015647,-0.00003495,0.00002043,-0.00006766,-0.00002798,0.00006784,0 .00005406,0.00001167,-0.00006170,0.00002854,0.00000081,-0.00000655,-0. 00009163,-0.00003256,0.00006843,0.00008943,0.00003055,-0.00003792,-0.0 0021049,0.00089476,0.00078688,0.00001137,0.00007951,0.00003734,-0.0000 2631,-0.00000756,-0.00001527,0.02128011,0.00267282,0.01038287,0.097593 00,0.02065784,0.08826335,0.00011073,-0.00001277,0.00014557,0.00004048, -0.00006380,0.00013926,-0.00016714,-0.00002761,-0.00003897,0.00026176, -0.00024458,-0.00024304,0.00003887,0.00011348,0.00006875,0.00021794,0. 00000659,-0.00006117,0.00001022,-0.00005213,0.00003690,-0.00001026,0.0 0004147,-0.00004919,0.00000961,0.00000342,-0.00000470,0.00007167,-0.00 035415,0.00077249,-0.00196526,0.00057637,-0.00026893,-0.00004243,0.000 05740,-0.00018318,0.00009362,0.00024712,0.00018804,-0.08557873,0.08863 208,-0.03158564,0.00001968,-0.00096325,-0.00015037,0.00024552,0.000197 30,-0.00032428,-0.00002170,0.00001674,0.00021856,-0.00003007,0.0001139 9,0.00000355,-0.00010664,-0.00003150,-0.00004912,0.00005848,0.00006284 ,0.00001255,0.00008341,-0.00005470,-0.00001483,0.00007738,0.00001443,0 .00008263,0.00012604,-0.00002198,0.00009840,-0.00002953,-0.00000346,0. 00002594,-0.00003928,0.00003320,0.00000230,0.00002292,-0.00000683,-0.0 0000863,0.00001292,-0.00000135,-0.00001180,-0.00000487,0.00000086,0.00 000765,-0.00000707,0.00000322,0.00000272,0.00001420,0.00000550,-0.0000 0814,-0.00001325,-0.00000619,0.00000653,-0.00007097,0.00011419,-0.0001 4277,0.00001818,0.00002253,0.00003939,-0.00001616,-0.00000892,-0.00002 107,0.00816096,-0.01694164,0.00484809,-0.01005906,0.02585027,-0.008454 54,0.08842640,-0.00023890,0.00010382,-0.00021811,0.00005771,-0.0000018 2,-0.00009591,0.00016799,0.00003243,0.00003371,0.00016122,-0.00019482, -0.00005333,0.00005561,-0.00056441,-0.00035080,-0.00082876,0.00021787, 0.00016382,0.00006903,0.00000637,-0.00018604,0.00013833,-0.00020943,0. 00012946,0.00000276,0.00000128,-0.00000112,-0.00079997,-0.00078953,-0. 00354769,0.00698016,-0.01796213,0.00515752,0.00054240,-0.00027607,0.00 087318,-0.00049745,0.00000333,-0.00010615,0.08752374,-0.24597328,0.071 97883,0.00133976,0.00019054,0.00064937,-0.00002077,0.00000638,0.000152 44,0.00000857,0.00006898,-0.00005014,-0.00000296,-0.00008696,0.0000404 6,0.00002070,0.00000143,-0.00003962,0.00009221,0.00003867,0.00000114,- 0.00026176,0.00012097,0.00012732,0.00009016,-0.00004378,-0.00010319,-0 .00012428,-0.00003875,0.00002240,-0.00002079,-0.00000275,-0.00000367,0 .00008434,-0.00007081,-0.00007168,0.00000338,-0.00000262,-0.00000038,0 .00000297,0.00000297,-0.00000019,-0.00000445,-0.00000012,0.00000330,-0 .00000187,0.00000052,0.00000143,0.00000368,0.00000220,-0.00000280,-0.0 0000445,-0.00000240,0.00000127,0.00009756,0.00096012,0.00009772,-0.000 02056,-0.00002939,0.00000104,0.00004030,0.00000737,0.00001911,0.004428 49,-0.00961194,0.00313066,-0.00187358,0.00627362,-0.00178881,-0.097231 07,0.26764366,0.00000837,0.00011441,0.00005244,0.00000834,0.00000304,0 .00000550,0.00004048,0.00000910,0.00000625,-0.00036327,0.00093603,0.00 042607,0.00014366,-0.00065649,-0.00053256,-0.00012621,0.00018571,0.000 00555,0.00000461,0.00015733,-0.00011193,0.00009775,-0.00019211,0.00015 541,0.00001412,0.00000437,-0.00000613,-0.00028058,-0.00267385,-0.00527 935,0.01031478,-0.02477956,0.00603633,0.00065307,-0.00067081,0.0009370 2,-0.00050959,0.00000852,-0.00011397,-0.03240361,0.07446642,-0.0720694 0,0.00071614,-0.00056201,0.00073913,0.00006304,0.00006554,-0.00000690, 0.00000263,0.00007044,0.00001317,0.00003555,-0.00009110,0.00015415,-0. 00004570,-0.00000885,-0.00004989,0.00010438,0.00006232,0.00002539,-0.0 0023656,0.00008553,0.00012288,0.00017556,0.00000094,0.00000910,-0.0000 3149,-0.00004799,0.00007039,-0.00006332,-0.00001939,0.00001986,0.00010 959,-0.00010548,-0.00003899,0.00003176,0.00000866,-0.00000126,0.000012 27,0.00001178,-0.00001380,-0.00001289,-0.00000733,0.00001176,-0.000003 85,-0.00000781,-0.00000053,0.00002047,0.00001361,-0.00001457,-0.000020 58,-0.00000715,0.00000880,0.00012963,0.00071951,0.00136879,-0.00001889 ,-0.00000976,0.00004968,0.00004968,0.00002115,0.00004635,-0.01054062,0 .01889593,-0.00657963,-0.00319202,0.00985131,-0.00415481,0.03508197,-0 .07579547,0.07848269,0.00002922,0.00000905,-0.00010424,-0.00005809,0.0 0005762,-0.00043165,0.00034674,0.00007022,0.00003847,-0.03530723,0.096 00355,0.01185727,-0.00087894,-0.00055134,0.00374423,-0.00014957,0.0000 0462,0.00004218,-0.00244443,-0.00319678,-0.00134104,0.00177034,0.00068 697,-0.00130381,0.00000011,-0.00000082,0.00000093,0.00121354,-0.021924 76,0.00153545,-0.00102265,0.00006248,0.00126599,0.00145839,-0.00016741 ,0.00146865,-0.00036805,-0.00112199,0.00146613,-0.00010401,0.00023174, 0.00000917,0.00024002,0.00001123,0.00025288,-0.00078394,0.00020641,0.0 0048005,-0.00026620,-0.00012339,0.00058812,0.00004390,-0.00004686,-0.0 0008998,0.00027172,-0.00002713,0.00019039,-0.00012925,0.00019704,-0.00 031228,0.00089915,-0.00059344,-0.00034551,-0.00001391,-0.00003123,0.00 000928,-0.00012279,-0.00002410,-0.00024668,0.00000971,0.00000066,-0.00 001053,-0.00252936,0.00180041,-0.00018966,-0.00000502,0.00000441,0.000 00952,-0.00000189,-0.00001327,0.00000078,0.00000431,0.00000009,-0.0000 0518,-0.00000299,0.00000373,-0.00000074,-0.00000596,-0.00000103,0.0000 0347,0.00000072,0.00000018,-0.00000086,0.00044508,-0.00019833,0.000095 87,-0.00026435,0.00001205,-0.00046500,-0.00032937,0.00023592,0.0000765 1,0.00008937,-0.00015798,-0.00020965,0.00007118,0.00006854,-0.00003628 ,0.00004878,0.00002347,-0.00001256,0.03866322,0.00000067,0.00000949,-0 .00013941,-0.00009511,0.00012712,-0.00069802,0.00082954,0.00017088,0.0 0013215,0.07352399,-0.44099717,0.03727902,0.00050396,0.00362177,-0.003 55093,-0.00039902,0.00023252,-0.00025774,-0.00044658,0.00413538,-0.001 24242,-0.00312766,-0.00020410,0.00368022,-0.00004205,-0.00001390,0.000 01845,-0.00223293,-0.01507309,0.00834043,-0.00075023,0.00070928,-0.000 29482,0.00063290,0.00362358,-0.00258933,0.00100740,0.00040644,-0.00182 839,-0.00021310,0.00021312,-0.00005314,0.00073778,-0.00003611,0.000899 50,0.00032667,-0.00013095,0.00158642,0.00007708,0.00008498,0.00029574, 0.00007036,0.00007296,-0.00013659,0.00045403,0.00017891,-0.00031149,0. 00023099,0.00016055,-0.00034871,-0.00245567,0.00123479,0.00175272,-0.0 0029880,-0.00004936,-0.00016564,-0.00054582,-0.00013214,-0.00014563,0. 00012092,0.00004744,-0.00009714,0.00315125,-0.00507660,0.00250685,-0.0 0008306,-0.00001845,0.00002358,-0.00003756,-0.00002875,0.00004974,0.00 002000,0.00001323,-0.00003167,0.00002101,0.00001010,-0.00000728,-0.000 06287,-0.00002282,0.00003397,0.00005968,0.00001917,-0.00002680,0.00012 685,0.00049447,-0.00032107,0.00013649,0.00012054,0.00039455,0.00026074 ,-0.00128344,-0.00085330,0.00013405,-0.00010617,-0.00006476,0.00004162 ,-0.00007122,-0.00000279,-0.00003771,0.00020804,0.00000933,-0.07060309 ,0.44716911,0.00002685,0.00004167,-0.00004583,-0.00007681,-0.00010878, -0.00011531,0.00001068,0.00000860,-0.00003749,0.01949389,-0.00030967,- 0.03423466,0.00331979,-0.00157286,-0.00548287,-0.00003226,-0.00013726, 0.00017313,-0.00114888,0.00429648,-0.00349605,-0.00201630,0.00099312,0 .00112028,-0.00000300,-0.00000095,0.00000081,-0.00519762,0.03727770,-0 .00840270,0.00360931,0.00230960,-0.00579921,-0.00062865,0.00138304,-0. 00067675,0.00006721,-0.00022789,0.00010718,0.00058959,-0.00096878,-0.0 0018683,0.00068335,0.00006474,0.00023515,0.00020366,0.00007716,-0.0000 0375,-0.00019251,0.00007018,0.00076234,-0.00012868,-0.00000748,-0.0000 6874,-0.00005182,0.00001658,-0.00009491,0.00012511,0.00010312,-0.00021 808,0.00017494,0.00003612,-0.00023819,-0.00005657,-0.00008003,0.000015 32,0.00002710,-0.00004825,0.00010763,0.00000581,0.00001723,-0.00000889 ,0.00074116,-0.00163961,0.00181497,-0.00000950,-0.00001836,-0.00000087 ,0.00000400,-0.00001678,-0.00000401,0.00000501,0.00001245,-0.00000484, -0.00000538,0.00001215,0.00000398,-0.00000176,-0.00001022,0.00000552,0 .00000430,0.00000030,-0.00000192,-0.00085544,0.00164130,-0.00046639,-0 .00035581,-0.00025161,-0.00081532,-0.00018369,0.00037446,0.00068796,-0 .00035020,0.00006477,0.00045074,0.00000908,0.00009321,0.00003126,-0.00 015188,-0.00016581,0.00019910,-0.01693209,-0.04298579,0.05508728,-0.00 000467,0.00000815,0.00002666,0.00036451,0.00048679,-0.00157778,-0.0016 9535,-0.00062017,0.00088458,-0.00228417,0.00005661,-0.00150089,0.00001 524,0.00002458,-0.00011633,0.00005073,-0.00003357,0.00001918,-0.000102 96,0.00013587,0.00004948,-0.00008063,0.00005132,0.00002241,0.00000557, 0.00000168,-0.00000241,-0.00123568,0.00073515,0.00028987,-0.00016199,- 0.00003219,0.00009522,0.00025666,-0.00033644,0.00031736,0.01167507,0.0 0327975,-0.00675184,0.00003683,0.00000446,-0.00000433,-0.00007166,0.00 001712,-0.00012674,-0.00063542,-0.00108030,-0.00147394,-0.16543439,-0. 06049923,0.12763589,-0.00000468,0.00000262,0.00002088,-0.00040611,0.00 038893,-0.00066223,-0.01432015,-0.00939911,0.02067839,0.00004899,-0.00 000694,-0.00001059,0.00002992,0.00000548,0.00001137,-0.00244869,-0.001 53275,-0.00255716,-0.00001427,-0.00000689,0.00001041,0.00001311,-0.000 03657,0.00003437,0.00000996,0.00000250,-0.00000228,0.00000399,0.000001 24,-0.00000635,-0.00000250,-0.00000145,0.00000408,-0.00000224,-0.00000 019,0.00000116,0.00000768,0.00000195,-0.00000443,-0.00000774,-0.000002 17,0.00000358,0.00006555,-0.00007761,0.00004084,0.00002144,0.00004019, 0.00000028,0.00002319,0.00012595,0.00010784,-0.00005504,0.00004206,0.0 0000756,0.00001489,0.00000219,-0.00000751,0.00000205,-0.00003517,0.000 00539,-0.00083878,-0.00099578,-0.00066503,0.17601442,0.00001827,-0.000 00876,0.00001499,-0.00009621,-0.00005588,0.00017037,-0.00024456,-0.000 17571,0.00011717,-0.00076277,-0.00070336,-0.00121098,0.00003824,0.0001 2223,-0.00001425,0.00002030,-0.00001322,0.00000007,0.00001388,0.000010 04,0.00003264,-0.00003846,0.00000495,0.00001842,0.00000330,0.00000094, -0.00000124,0.00007229,-0.00362802,-0.00055715,0.00060285,0.00033545,0 .00034549,-0.00064222,-0.00003967,-0.00006072,-0.00258529,0.00333246,0 .00400359,0.00005603,0.00014199,0.00001332,-0.00002577,-0.00016879,0.0 0000017,-0.00072282,0.00517614,0.00164724,-0.05988019,-0.06914057,0.06 857347,0.00001284,0.00000470,0.00002516,0.00038276,-0.00121140,-0.0004 3789,-0.00295973,0.00285934,0.00385666,0.00000408,-0.00002337,-0.00000 440,0.00003394,0.00000379,0.00000886,-0.00170217,0.00633067,0.00074071 ,-0.00001093,-0.00000433,0.00000727,0.00004149,-0.00003379,-0.00001028 ,0.00000891,-0.00000209,-0.00000283,0.00000353,0.00000471,-0.00000209, -0.00000261,0.00000064,0.00000337,-0.00000129,-0.00000092,0.00000008,0 .00000479,0.00000088,-0.00000345,-0.00000481,-0.00000154,0.00000157,0. 00001745,-0.00001174,0.00000387,0.00004003,-0.00008340,-0.00014799,-0. 00000179,0.00001030,0.00000445,0.00003156,-0.00003282,0.00000047,-0.00 011573,-0.00010470,0.00001633,-0.00004274,-0.00001251,-0.00003822,-0.0 0075909,-0.00014157,-0.00053210,0.06803944,0.06112388,0.00001231,-0.00 000737,0.00001726,0.00077858,0.00071279,-0.00204886,-0.00079859,-0.000 31550,0.00036019,0.00177641,-0.00041443,0.00286537,0.00006574,0.000080 99,-0.00018259,0.00004120,-0.00004152,0.00003887,-0.00001283,0.0002831 7,0.00016704,-0.00012468,0.00000656,0.00007359,0.00000480,0.00000147,- 0.00000215,0.00278280,0.00027497,-0.00170427,0.00003700,0.00009838,0.0 0002285,-0.00028719,-0.00002297,0.00005674,0.01725597,0.00927985,-0.01 707159,-0.00002970,-0.00002876,-0.00001312,-0.00004994,0.00000300,-0.0 0006452,-0.00334900,0.00115998,-0.00227265,0.12691164,0.06887759,-0.20 261316,-0.00001405,-0.00001269,0.00001376,-0.00057071,-0.00041969,-0.0 0026238,-0.00699981,-0.00284132,0.00943587,-0.00002618,0.00003005,0.00 000598,0.00003262,0.00000522,0.00002214,-0.00219696,0.00087678,0.00101 429,-0.00001287,-0.00000531,0.00000918,0.00012002,-0.00012245,0.000031 11,0.00000926,0.00000075,-0.00000307,0.00000416,0.00000290,-0.00000535 ,-0.00000214,-0.00000063,0.00000382,-0.00000201,-0.00000086,0.00000091 ,0.00000677,0.00000212,-0.00000357,-0.00000678,-0.00000224,0.00000291, 0.00005061,-0.00011098,0.00005717,-0.00002962,-0.00007309,-0.00005502, -0.00001047,0.00008483,0.00010976,-0.00005861,0.00002507,0.00003299,0. 00003276,0.00005107,-0.00000828,0.00001166,-0.00002306,0.00003018,-0.0 0101733,-0.00099403,-0.00044539,-0.13503733,-0.07546873,0.21199478,-0. 00000508,-0.00000014,-0.00001512,0.00267768,0.00133660,0.00139248,0.00 136201,0.00097911,0.00143128,-0.00072450,-0.00032120,0.00033552,-0.000 00744,-0.00004537,-0.00000583,-0.00001719,0.00000864,-0.00000769,0.000 02316,-0.00001687,-0.00004833,0.00002790,-0.00004186,0.00001416,-0.000 00329,-0.00000096,0.00000146,0.00076300,-0.00017494,0.00088553,-0.0000 0693,-0.00010312,-0.00001003,-0.00003414,0.00013523,0.00004162,-0.0043 2819,-0.00147757,-0.00254441,-0.00000795,0.00001364,-0.00002506,0.0000 4166,0.00004805,0.00005112,-0.01250918,-0.00943920,0.02178345,-0.00057 771,0.00043356,-0.00095400,-0.00000538,-0.00000397,-0.00001953,-0.1660 8289,-0.06369073,0.12645288,0.00000604,-0.00038810,-0.00294181,-0.0000 4754,0.00004484,0.00003125,-0.00003140,-0.00000451,-0.00000938,0.00973 545,0.00337165,-0.00845049,0.00001098,0.00000535,-0.00000801,0.0000121 3,-0.00000526,-0.00001123,-0.00000793,-0.00000139,0.00000194,-0.000003 36,-0.00000167,0.00000397,0.00000215,0.00000092,-0.00000313,0.00000139 ,0.00000045,-0.00000033,-0.00000496,-0.00000185,0.00000326,0.00000479, 0.00000144,-0.00000218,-0.00001274,0.00001891,-0.00000912,-0.00001082, -0.00004204,-0.00003955,-0.00001123,-0.00003100,-0.00001963,0.00000147 ,-0.00000174,0.00000140,-0.00000071,-0.00001848,-0.00000716,-0.0000117 3,0.00001850,0.00000892,-0.00000498,0.00014137,-0.00000271,0.00001865, -0.00003380,0.00005350,0.16929912,0.00000072,0.00000337,-0.00000334,0. 00143666,-0.00372860,-0.00106835,0.00101688,-0.00364585,-0.00127714,0. 00005129,-0.00027092,-0.00000567,-0.00000720,-0.00002013,0.00000514,-0 .00000311,-0.00000358,-0.00000042,-0.00000138,0.00000536,-0.00001855,0 .00001000,-0.00000340,0.00001153,-0.00000131,-0.00000042,0.00000047,0. 00003357,0.00050436,0.00024544,0.00000880,-0.00000945,-0.00004892,-0.0 0004317,0.00000299,0.00004764,-0.00151717,0.00415912,0.00028199,-0.000 00196,-0.00001053,-0.00001577,0.00001507,0.00001285,0.00001628,-0.0026 8907,0.00263101,0.00451834,0.00044173,-0.00113975,-0.00047816,-0.00000 312,0.00000310,-0.00000476,-0.06370817,-0.06415838,0.07304411,-0.00030 911,0.00421608,0.00140093,-0.00000927,-0.00000250,0.00000681,-0.000010 92,-0.00000279,-0.00000373,-0.00357336,0.00295928,0.00246791,0.0000038 7,0.00000135,-0.00000310,0.00000999,-0.00000207,-0.00000630,-0.0000029 0,-0.00000169,0.00000006,-0.00000129,-0.00000068,0.00000121,0.00000075 ,0.00000086,-0.00000089,0.00000070,0.00000014,-0.00000027,-0.00000166, -0.00000092,0.00000101,0.00000197,0.00000048,-0.00000056,-0.00000955,0 .00000275,0.00001913,-0.00000029,-0.00000913,-0.00000759,0.00000458,0. 00000964,-0.00000329,-0.00000060,-0.00000084,0.00000228,-0.00000086,-0 .00000076,-0.00000758,-0.00000106,0.00000613,0.00000337,-0.00005530,0. 00000824,0.00000510,-0.00003942,0.00008140,0.00002750,0.06914558,0.058 12661,-0.00000060,-0.00000052,-0.00000293,0.00091819,-0.00115426,0.001 27217,0.00121304,-0.00132132,0.00229866,-0.00016131,-0.00015041,0.0001 0069,-0.00000140,-0.00001564,0.00000711,0.00000085,-0.00000131,-0.0000 0134,0.00000398,-0.00000397,-0.00000858,0.00000581,-0.00000229,0.00000 282,-0.00000054,-0.00000015,0.00000019,-0.00008982,0.00002113,0.000350 17,0.00003648,-0.00000215,-0.00001102,0.00002004,0.00003540,0.00000945 ,-0.00236637,0.00043493,0.00062377,-0.00000201,-0.00000387,-0.00000730 ,0.00001676,0.00000093,0.00000730,-0.00572569,-0.00213151,0.00747029,- 0.00103431,-0.00052854,-0.00026522,-0.00000098,0.00000210,-0.00000230, 0.12678964,0.07312809,-0.20353255,-0.00307609,0.00134018,-0.00376175,- 0.00000447,-0.00000183,0.00000312,-0.00000535,-0.00000111,-0.00000262, 0.01944623,0.00912600,-0.01363939,0.00000194,0.00000075,-0.00000139,0. 00000288,0.00000099,-0.00000340,-0.00000146,0.00000020,0.00000052,-0.0 0000057,-0.00000044,0.00000070,0.00000046,-0.00000002,-0.00000065,0.00 000040,0.00000010,-0.00000021,-0.00000070,-0.00000060,0.00000039,0.000 00084,0.00000031,-0.00000021,-0.00001314,0.00000440,0.00000594,0.00000 140,0.00000199,-0.00000149,-0.00000736,-0.00001195,-0.00000097,0.00000 171,-0.00000027,0.00000244,-0.00000154,-0.00000076,-0.00000154,-0.0000 0156,0.00000372,0.00000191,-0.00002041,0.00002002,-0.00000364,0.000076 75,0.00003973,0.00002639,-0.13686929,-0.07926149,0.20963528,-0.0000013 7,-0.00000004,-0.00001546,0.00018519,0.00025083,-0.00019397,0.00228340 ,0.00173064,-0.00077485,-0.00005741,-0.00015959,0.00019477,0.00000808, -0.00004628,-0.00000170,-0.00002386,0.00000590,-0.00000676,0.00002331, -0.00000371,-0.00005531,0.00003258,-0.00005975,0.00003011,-0.00000502, -0.00000156,0.00000229,0.00059592,0.00035412,-0.00125843,-0.00013850,- 0.00016184,-0.00004844,-0.00036012,0.00011100,0.00003541,-0.00429201,- 0.00236185,-0.00081498,-0.00001448,0.00001618,-0.00002608,0.00004155,0 .00008649,0.00007757,-0.00149183,-0.00037446,0.00064685,-0.00553421,0. 00495037,-0.02803110,-0.00001314,-0.00000270,-0.00002574,-0.00201828,- 0.00231120,0.00255944,-0.08744048,0.00899682,-0.09025324,-0.00006597,0 .00006501,0.00003780,-0.00004176,-0.00000742,-0.00000977,0.00905900,-0 .00340739,0.01864334,0.00001718,0.00000490,-0.00001314,0.00001867,-0.0 0001518,-0.00001402,-0.00001136,-0.00000265,0.00000249,-0.00000545,-0. 00000258,0.00000585,0.00000311,0.00000222,-0.00000400,0.00000234,0.000 00107,-0.00000046,-0.00000750,-0.00000306,0.00000462,0.00000725,0.0000 0224,-0.00000320,0.00000192,-0.00000781,0.00000129,-0.00002502,-0.0001 1468,-0.00007777,0.00001085,0.00000592,0.00001464,-0.00000150,0.000000 38,0.00000487,0.00000484,-0.00002293,-0.00000501,-0.00001327,0.0000214 3,0.00001031,0.00002140,0.00009621,-0.00000644,0.00113072,0.00118819,0 .00065001,0.00047080,-0.00018703,0.00084959,0.08764806,0.00000002,0.00 000142,-0.00001087,0.00022478,-0.00055542,-0.00014251,0.00160484,-0.00 329369,-0.00153368,-0.00001880,0.00002637,0.00004359,0.00001622,-0.000 02318,-0.00000465,-0.00002020,-0.00000315,-0.00000323,0.00000045,0.000 00100,-0.00000261,0.00000274,-0.00000153,0.00000809,-0.00000136,-0.000 00055,0.00000050,0.00004813,0.00036814,-0.00020444,-0.00013712,-0.0000 0614,-0.00004563,0.00003803,0.00005365,0.00002558,-0.00245971,0.005708 48,0.00099688,0.00001344,0.00001125,0.00000337,0.00000152,0.00003189,0 .00003385,-0.00035314,-0.00063676,-0.00015741,-0.00193507,0.00350050,- 0.00603972,-0.00000310,-0.00000377,-0.00000208,-0.00241502,0.00378675, 0.00204598,0.00884816,-0.04170582,0.04474663,-0.00001415,-0.00000164,0 .00000246,-0.00000959,0.00000018,-0.00000381,0.00377365,0.00285959,0.0 0957573,0.00000378,0.00000069,-0.00000384,-0.00000011,-0.00000715,-0.0 0000945,-0.00000299,-0.00000035,0.00000084,-0.00000134,-0.00000236,0.0 0000089,0.00000065,0.00000060,-0.00000090,0.00000073,0.00000127,0.0000 0011,-0.00000206,-0.00000065,0.00000109,0.00000200,0.00000058,-0.00000 068,-0.00000590,-0.00001667,0.00000445,0.00000944,0.00000875,0.0000034 5,-0.00000449,-0.00000919,-0.00001145,0.00000073,0.00000182,0.00000338 ,-0.00001431,0.00000159,-0.00000544,-0.00000440,0.00000207,-0.00000118 ,0.00001665,0.00002254,0.00003207,0.00127569,-0.00396291,-0.00099754,0 .00014857,0.00027964,0.00043491,-0.00862839,0.03356329,-0.00000158,0.0 0000140,-0.00000830,-0.00012129,-0.00013620,-0.00021279,-0.00032052,-0 .00142567,0.00144355,-0.00013358,-0.00005543,0.00001460,-0.00000308,-0 .00002782,-0.00000233,-0.00001800,0.00000434,-0.00000519,0.00001265,-0 .00000527,-0.00002706,0.00001523,-0.00002458,0.00001226,-0.00000278,-0 .00000086,0.00000121,0.00034393,0.00017274,-0.00009422,-0.00007474,-0. 00006165,-0.00002578,-0.00007793,0.00006511,0.00002591,-0.00068121,0.0 0095754,0.00196685,-0.00000502,0.00001260,-0.00001222,0.00002244,0.000 03301,0.00004215,0.00085488,-0.00009489,0.00062700,-0.00009437,0.00077 413,-0.00077381,-0.00000529,-0.00000115,-0.00001162,0.00290726,0.00218 120,-0.00118048,-0.08926733,0.04503697,-0.30417561,-0.00002989,0.00003 216,0.00001909,-0.00002013,-0.00000314,-0.00000559,-0.01086579,0.00237 584,-0.01601257,0.00000808,0.00000294,-0.00000626,0.00000265,-0.000005 14,-0.00000905,-0.00000579,-0.00000167,0.00000117,-0.00000265,-0.00000 181,0.00000284,0.00000156,0.00000128,-0.00000200,0.00000127,0.00000072 ,-0.00000021,-0.00000399,-0.00000181,0.00000233,0.00000391,0.00000129, -0.00000171,0.00000223,-0.00000967,0.00000286,0.00000015,-0.00002708,- 0.00001961,0.00000753,-0.00000203,0.00000057,-0.00000072,0.00000040,0. 00000378,-0.00000185,-0.00001471,-0.00000768,-0.00000934,0.00000960,0. 00000253,0.00002732,0.00006205,0.00000974,0.00015999,-0.00115371,0.000 34824,-0.00049098,0.00011645,-0.00057050,0.09786758,-0.04878426,0.3186 3519,0.00000051,0.00000347,-0.00000017,-0.00002078,0.00000289,-0.00001 345,-0.00001399,-0.00000499,-0.00000462,0.00003266,0.00008610,-0.00032 283,-0.00664324,-0.01034239,0.01767628,0.00000389,-0.00000688,-0.00000 181,0.00078045,0.00403579,0.00334484,0.00556756,0.00104142,-0.01216739 ,0.00000177,0.00000041,-0.00000088,0.00015965,0.00028982,0.00014979,-0 .00000445,0.00001607,-0.00001752,-0.00033651,-0.00159799,-0.00016802,- 0.00000362,0.00001655,-0.00000436,0.00000733,0.00000008,0.00000660,-0. 00000944,0.00001076,-0.00000048,0.00002565,-0.00001110,-0.00000011,-0. 00000193,-0.00000075,0.00000719,0.00000395,-0.00001126,0.00000104,0.00 000526,0.00000665,0.00000617,-0.00000786,-0.00000741,-0.00000700,-0.09 067665,-0.03013438,0.10735482,0.00000350,-0.00000402,-0.00000003,0.000 00565,0.00000613,-0.00000778,-0.00000386,-0.00000404,0.00000197,0.0025 5772,0.00481583,0.00067699,0.00000197,0.00000785,0.00000220,0.00000204 ,0.00000379,-0.00000101,-0.00000024,-0.00000326,-0.00000035,-0.0000008 9,-0.00000244,-0.00000033,0.00000204,0.00000322,-0.00000055,-0.0000024 3,-0.00000095,0.00000114,-0.00000086,0.00000759,-0.00000010,-0.0000240 9,0.00006644,0.00008041,-0.00005600,0.00024612,-0.00011509,0.00000015, -0.00000069,-0.00000308,-0.00000033,-0.00000076,-0.00000142,-0.0000007 0,-0.00000407,-0.00000239,0.00011620,-0.00031964,0.00002157,-0.0000005 7,-0.00000483,-0.00000348,0.00000022,-0.00000297,-0.00000107,-0.000001 88,0.00000043,-0.00000041,0.08762252,0.00000387,-0.00000013,0.00000076 ,0.00002109,-0.00001755,0.00011234,0.00001842,0.00000215,0.00000536,-0 .00002104,-0.00008028,0.00006720,0.00632208,0.00828793,-0.01709092,-0. 00000238,0.00000385,0.00000023,0.00478147,0.00019427,-0.00092412,-0.01 271120,-0.00602942,0.02032066,-0.00000129,-0.00000048,0.00000052,0.000 07198,0.00002691,-0.00010479,0.00000381,-0.00001142,-0.00000441,-0.000 84436,0.00060426,-0.00093114,-0.00000883,0.00000870,0.00003390,-0.0000 0254,-0.00000053,-0.00000040,0.00000589,0.00000062,0.00000460,-0.00006 255,-0.00007990,-0.00016309,-0.00001299,0.00000479,-0.00001608,-0.0000 0047,-0.00000240,-0.00000092,0.00000187,0.00000218,0.00000651,0.000017 77,0.00000108,0.00000399,-0.03221500,-0.08662418,0.09569852,-0.0000030 8,-0.00000257,-0.00000085,-0.00002139,-0.00000324,0.00000023,0.0000037 2,0.00000305,-0.00000190,0.00376367,-0.00302362,0.00404240,-0.00000211 ,-0.00000091,0.00000024,-0.00000099,-0.00000297,0.00000070,0.00000063, 0.00000069,-0.00000079,0.00000058,0.00000122,0.00000022,-0.00000206,-0 .00000131,0.00000083,0.00000202,0.00000054,-0.00000068,0.00000331,-0.0 0000753,0.00000231,-0.00009631,0.00000435,0.00019645,-0.00012613,0.000 06207,0.00016072,0.00000005,0.00000101,0.00000218,0.00000054,-0.000001 36,-0.00000049,-0.00000135,0.00000191,0.00000179,0.00001516,0.00013411 ,0.00001794,0.00000102,-0.00000047,0.00000414,0.00000043,-0.00000015,0 .00000020,0.00000155,0.00000018,0.00000078,0.03173312,0.08599761,0.000 00527,-0.00000077,0.00000244,0.00000067,-0.00002941,0.00016483,0.00004 453,0.00000782,0.00001072,-0.00003115,-0.00006016,0.00007855,0.0013585 8,0.00553367,-0.00788965,-0.00000045,0.00000450,-0.00000227,0.00235746 ,0.00033669,0.00244214,0.00094280,0.00173504,-0.00568348,-0.00000140,- 0.00000051,0.00000054,0.00013636,-0.00007966,-0.00011377,0.00001052,-0 .00002631,-0.00000812,-0.00062959,-0.00013630,-0.00047042,0.00001516,0 .00005376,0.00002989,-0.00000535,0.00000022,-0.00000238,0.00000369,0.0 0000662,0.00001268,-0.00008604,-0.00013126,-0.00016570,-0.00003733,0.0 0001288,-0.00004046,0.00000005,-0.00000686,-0.00000453,-0.00003109,0.0 0001024,0.00000248,0.00004034,-0.00000137,-0.00000082,0.10974926,0.092 92873,-0.26871477,-0.00000622,-0.00000452,-0.00000263,-0.00004997,-0.0 0001030,0.00001082,0.00000490,-0.00000010,-0.00000358,0.00182601,0.002 50426,0.00164834,-0.00000344,0.00000542,0.00000265,-0.00000153,0.00000 067,0.00000179,0.00000131,-0.00000221,-0.00000213,0.00000089,-0.000001 00,-0.00000042,-0.00000233,0.00000060,0.00000155,0.00000204,0.00000070 ,-0.00000081,0.00000268,-0.00000904,0.00000087,-0.00004677,-0.00003447 ,0.00020083,0.00024074,-0.00032466,0.00024792,-0.00000056,0.00000120,0 .00000226,-0.00000039,-0.00000322,-0.00000258,-0.00000363,0.00000216,0 .00000154,0.00001051,0.00010224,0.00005545,0.00000079,-0.00000291,0.00 000581,0.00000252,-0.00000642,-0.00000013,0.00000299,0.00000021,0.0000 0221,-0.11623931,-0.10250488,0.27809040,-0.01068398,0.00188856,-0.0157 1805,-0.00002615,0.00000716,0.00001095,-0.00003455,-0.00000591,-0.0000 0763,0.00004016,0.00010477,-0.00006718,-0.00002320,0.00003490,-0.00000 441,0.00195589,-0.00156212,0.00238380,-0.00001266,0.00000456,0.0000216 6,-0.00001307,0.00002727,-0.00001394,-0.00000584,0.00000256,0.00000535 ,0.00002678,-0.00023510,-0.00000366,0.00031876,-0.00019752,-0.00128365 ,0.00002502,-0.00003540,-0.00000118,0.00001431,0.00004746,-0.00000232, -0.00042155,0.00018134,-0.00007595,-0.00481995,-0.00171337,0.00249022, 0.00003028,0.00000187,-0.00000976,-0.00000711,-0.00000498,0.00001664,0 .00941179,0.00082772,0.00517509,-0.00000766,-0.00000303,-0.00000240,-0 .00001469,-0.00000647,-0.00000040,0.00002922,-0.00002079,-0.00001697,- 0.16945758,0.00330403,-0.15325361,0.00002601,0.00000589,0.00000030,-0. 00053416,0.00070695,-0.00074608,-0.00001006,0.00001127,0.00000375,-0.0 0072443,-0.00027324,0.00084615,0.00012508,0.00004016,-0.00009530,0.000 05561,0.00012592,-0.00010845,-0.00007967,-0.00001653,-0.00010158,-0.00 000434,-0.00004580,0.00007703,0.00002183,-0.00000606,-0.00002261,0.000 22338,0.00014689,-0.00007626,-0.00002102,-0.00000801,0.00001642,0.0000 2684,-0.00001256,-0.00000973,0.00002236,-0.00000520,-0.00003890,-0.000 00646,-0.00011284,-0.00011487,0.00001965,-0.00001282,0.00001836,0.0000 0869,-0.00001993,-0.00001017,0.00000243,0.00000218,0.00000223,-0.00000 280,-0.00000097,-0.00000074,-0.00000370,-0.00000088,-0.00000204,0.0000 0015,-0.00000093,-0.00000120,0.17632347,-0.00303338,-0.00191502,-0.005 47723,-0.00000652,0.00000929,0.00003974,-0.00003918,-0.00000651,-0.000 00794,-0.00004484,0.00006323,-0.00000300,0.00002683,0.00001738,0.00001 455,-0.00063358,0.00618455,0.00304945,-0.00000368,0.00000854,0.0000072 6,-0.00000590,0.00000615,-0.00000132,0.00002565,-0.00001816,-0.0000152 8,-0.00041368,-0.00022847,-0.00031487,-0.00051566,0.00218953,0.0003681 6,-0.00006102,-0.00007833,-0.00003907,-0.00000761,0.00014465,-0.000012 06,0.00058208,0.00001389,0.00017945,-0.00228973,0.00002093,0.00097467, 0.00001523,-0.00000535,-0.00005352,-0.00003352,-0.00001583,0.00000848, 0.00583777,0.00057070,0.00261255,-0.00001120,-0.00000097,-0.00000191,- 0.00001203,-0.00001150,-0.00000541,0.00000681,-0.00000715,-0.00000512, 0.00288854,-0.02605912,0.01555372,0.00002635,0.00000357,0.00000413,0.0 0074660,-0.00255398,-0.00095156,-0.00000046,-0.00000127,0.00000196,-0. 00009933,0.00005579,0.00019116,-0.00005181,-0.00005452,0.00007329,-0.0 0000173,-0.00041935,-0.00012281,0.00002275,0.00019073,0.00005063,-0.00 000150,0.00006388,-0.00005435,-0.00004597,0.00008392,0.00003022,0.0000 7752,-0.00005097,-0.00008751,0.00002085,0.00002250,-0.00000994,-0.0000 0725,0.00000513,0.00000375,0.00000812,-0.00002559,-0.00006641,0.000018 45,0.00013430,0.00012080,0.00000095,-0.00001440,-0.00002178,0.00001818 ,-0.00002782,-0.00001463,-0.00000035,0.00001231,0.00000368,-0.00000334 ,-0.00000206,-0.00000084,-0.00000457,-0.00000190,-0.00000223,0.0000012 0,0.00000047,0.00000004,-0.00270114,0.02107132,0.00650118,-0.00085415, 0.00724912,0.00000602,-0.00000128,-0.00000323,0.00000995,0.00000162,0. 00000213,-0.00013016,-0.00000565,0.00001863,0.00001199,-0.00001126,0.0 0000194,-0.00136791,0.00217405,-0.00415314,0.00000391,0.00000470,-0.00 000422,0.00000280,-0.00000840,0.00000578,-0.00007720,-0.00002449,0.000 01971,0.00005434,0.00010903,-0.00006384,-0.00034393,0.00019501,0.00111 398,-0.00002329,0.00000695,0.00000085,-0.00000459,-0.00002327,0.000000 89,0.00030176,-0.00006140,0.00007543,0.00504894,0.00165964,-0.00204962 ,-0.00001001,-0.00000160,0.00000260,-0.00000079,-0.00000044,-0.0000068 2,-0.01816438,-0.00229284,-0.00664686,0.00000056,0.00000180,0.00000113 ,0.00000374,0.00000321,0.00000125,-0.00001057,0.00000652,0.00000549,-0 .15164462,0.01603590,-0.23779743,-0.00000747,-0.00000209,0.00000062,-0 .00031855,-0.00073801,0.00027248,0.00000335,-0.00000584,-0.00000072,-0 .00027310,0.00015124,-0.00052691,0.00007670,0.00002179,-0.00003860,0.0 0016521,-0.00014491,0.00034394,-0.00002132,0.00002972,0.00005868,-0.00 012746,-0.00004061,0.00006241,0.00009501,0.00002824,0.00001869,-0.0001 5097,-0.00007596,-0.00000118,0.00001796,-0.00000836,-0.00001528,-0.000 01377,0.00000777,0.00000549,-0.00000916,0.00000492,0.00005248,-0.00000 486,0.00007056,0.00009780,-0.00000942,0.00000355,-0.00001426,-0.000001 27,-0.00000933,0.00001213,0.00000021,0.00000069,0.00000170,0.00000065, 0.00000050,0.00000028,0.00000105,0.00000005,0.00000047,-0.00000031,0.0 0000016,0.00000036,0.15946164,-0.01632070,0.24122184,0.00000539,-0.000 00825,0.00000456,0.00002492,0.00000868,0.00001157,0.00001339,0.0000029 5,0.00000282,0.00005415,-0.00002635,0.00003406,0.00099078,0.00626939,0 .00196479,-0.00000959,0.00000473,-0.00000093,0.00009497,0.01190253,-0. 01665804,0.00054545,-0.01627020,0.01174121,-0.00000099,-0.00000056,0.0 0000047,-0.00000941,0.00007422,-0.00019494,-0.00000096,0.00000287,0.00 006000,0.00139187,0.00039840,-0.00055583,-0.00002294,0.00000873,0.0000 1260,-0.00001474,0.00001227,-0.00001456,0.00002114,-0.00000451,0.00001 224,-0.00001441,-0.00001014,-0.00002297,0.00000358,0.00000308,-0.00001 013,0.00000349,-0.00000360,0.00000185,-0.00000255,0.00000087,-0.000002 74,0.00001133,0.00000074,0.00000240,0.00000427,0.00232530,0.00582737,- 0.00000461,0.00000220,-0.00000492,-0.00001371,-0.00000402,0.00000715,0 .00000484,-0.00000026,-0.00000379,-0.04534586,0.00873668,0.00725654,-0 .00000213,0.00000163,0.00000135,-0.00000192,-0.00000013,0.00000161,0.0 0000068,-0.00000056,-0.00000117,0.00000126,-0.00000099,-0.00000048,-0. 00000230,-0.00000007,0.00000088,0.00000164,0.00000067,-0.00000055,0.00 000325,-0.00001360,0.00000229,-0.00000748,-0.00016088,0.00015054,-0.00 019819,0.00035464,-0.00006279,-0.00000090,0.00000365,0.00000408,0.0000 0109,-0.00000104,-0.00000006,-0.00000149,0.00000743,0.00000718,-0.0001 1924,0.00004565,-0.00005952,-0.00000128,0.00000200,0.00000221,0.000000 58,-0.00000021,-0.00000029,0.00000119,0.00000078,0.00000095,0.00091020 ,-0.00063696,0.00041704,-0.00000097,-0.00000079,0.00000044,0.04168611, -0.00000136,0.00000287,-0.00000201,-0.00002851,-0.00002250,0.00000583, -0.00003699,-0.00000644,-0.00000850,0.00004861,-0.00015572,-0.00010705 ,0.00539433,-0.00104802,0.00055133,0.00000173,-0.00000892,0.00000195,- 0.00343273,-0.01455026,0.01477110,-0.00192307,0.00498219,-0.00451528,0 .00000280,0.00000082,-0.00000127,0.00004701,0.00025292,0.00001864,-0.0 0002547,0.00000121,-0.00001318,-0.00042571,0.00039821,0.00130292,0.000 02394,-0.00001767,-0.00000676,0.00001523,-0.00001069,0.00001858,-0.000 02604,0.00000105,-0.00002734,0.00003269,0.00000837,-0.00002630,-0.0000 0580,-0.00001694,0.00001504,0.00000640,0.00000049,0.00001088,-0.000018 31,0.00000273,-0.00000351,-0.00001266,0.00000442,0.00000145,0.00282650 ,0.00219357,-0.00010994,0.00001432,-0.00000414,0.00000192,0.00002452,0 .00000081,0.00000962,-0.00000986,-0.00000379,0.00000595,0.01038154,-0. 20687225,0.15284683,0.00000566,0.00000410,-0.00000027,0.00000329,0.000 00242,-0.00000280,-0.00000166,-0.00000159,0.00000162,-0.00000182,-0.00 000052,0.00000044,0.00000446,0.00000162,-0.00000253,-0.00000413,-0.000 00116,0.00000174,0.00000550,-0.00000080,0.00000474,-0.00001987,-0.0000 7815,0.00007121,0.00025373,-0.00035528,0.00002076,-0.00000221,0.000000 81,-0.00000114,-0.00000260,0.00000173,-0.00000031,0.00000204,-0.000010 85,-0.00000790,-0.00014911,0.00017812,0.00014703,0.00000575,0.00000316 ,0.00001011,-0.00000380,-0.00000126,-0.00000115,-0.00000513,0.,-0.0000 0212,0.00006259,0.00054541,0.00012835,0.00000212,0.00000079,-0.0000005 9,-0.01302790,0.21458037,0.00000117,0.00000003,-0.00000101,-0.00000295 ,-0.00000832,0.00000944,-0.00000200,-0.00000071,-0.00000048,0.00004289 ,0.00002930,-0.00002852,0.00303585,-0.00098284,0.00383065,-0.00000533, 0.00000140,-0.00000121,-0.00208602,-0.00518840,0.00402595,-0.00207275, 0.01482152,-0.01377498,0.00000024,-0.00000005,-0.00000007,-0.00004346, 0.00015121,-0.00006189,-0.00000503,0.00000741,0.00002971,0.00013383,0. 00021228,0.00083359,0.00000317,0.00000118,0.00000229,-0.00000437,0.000 00570,-0.00000393,0.00000228,-0.00000009,0.00000254,-0.00000027,-0.000 00657,-0.00001963,-0.00000404,-0.00000755,-0.00000520,0.00000504,-0.00 000179,0.00000306,-0.00000622,-0.00000014,-0.00000317,0.00000316,-0.00 000023,0.00000126,0.00530137,0.00061259,-0.00173679,0.00000087,-0.0000 0299,-0.00000158,-0.00000136,0.00000074,0.00000560,-0.00000095,-0.0000 0057,0.00000035,0.00593543,0.15461464,-0.19060849,0.00000053,0.0000020 8,0.00000065,0.00000024,0.00000066,-0.00000027,-0.00000009,-0.00000074 ,-0.00000017,-0.00000031,-0.00000038,0.00000008,0.00000038,0.00000021, -0.00000038,-0.00000039,0.00000010,0.00000016,0.00000381,-0.00000143,0 .00000195,-0.00002758,-0.00004662,0.00008813,0.00006563,-0.00015712,0. 00008079,-0.00000034,0.00000051,0.00000053,-0.00000027,-0.00000025,0.0 0000032,0.00000017,0.00000151,0.00000176,-0.00009085,-0.00001010,-0.00 002745,0.00000022,0.00000213,0.00000433,-0.00000054,-0.00000073,-0.000 00024,-0.00000115,0.00000136,0.00000083,-0.00024606,0.00105973,0.00009 170,0.00000020,0.00000021,-0.00000019,-0.00993428,-0.16510863,0.197259 94,0.00000290,-0.00004690,0.00016145,0.00000804,-0.00000227,-0.0000048 9,0.00001464,0.00000250,0.00000319,0.00001264,-0.00003425,0.00002465,0 .00000990,-0.00001371,-0.00000126,0.00037259,0.00005515,0.00010785,0.0 0000417,-0.00000217,-0.00000880,0.00000519,-0.00001241,0.00000578,-0.0 0051861,-0.00003058,-0.00007090,0.00000523,0.00005561,-0.00001220,-0.0 0004223,-0.00001321,0.00002723,-0.00001039,0.00001444,0.00000416,-0.00 000434,-0.00002376,0.00000513,0.00005191,-0.00002433,-0.00000456,0.000 10395,-0.00002805,0.00016910,-0.00000897,-0.00000090,0.00000749,0.0000 0673,0.00000137,-0.00000612,0.00054643,0.00061061,0.00023456,0.0000031 0,0.00000141,0.00000074,0.00000441,0.00000342,0.00000102,-0.00001103,0 .00000958,0.00000727,-0.00112323,-0.00008640,-0.00027715,-0.00001074,- 0.00000267,-0.00000118,0.00614011,0.00796104,-0.02494869,0.00000459,-0 .00000367,-0.00000242,-0.05813278,-0.00579433,0.00611550,-0.00430536,- 0.00119244,-0.00258855,0.00169986,-0.00882851,0.02836226,-0.00094384,0 .00006214,-0.00006614,-0.00394243,-0.00247483,0.00135065,0.00032073,-0 .00044682,0.00130307,0.00000154,-0.00000193,0.00000391,0.00000227,0.00 001351,0.00000195,-0.00000333,0.00000250,0.00000200,-0.00000180,0.0000 0181,0.00000039,0.00000597,0.00001486,0.00002098,-0.00000295,-0.000000 06,-0.00000441,-0.00000042,0.00001223,0.00000015,-0.00000132,-0.000001 06,-0.00000133,0.00000104,0.00000039,0.00000015,0.00000169,0.00000037, 0.00000083,-0.00000043,0.00000042,0.00000048,-0.00180113,-0.00032561,0 .00098203,0.00000040,-0.00000081,-0.00000005,0.06024870,0.00007120,-0. 00019694,-0.00008396,0.00000004,-0.00000007,0.00000032,0.00000053,0.00 000007,0.00000004,0.00000200,-0.00000407,-0.00000093,0.00000216,-0.000 00217,0.00000086,0.00003453,-0.00009136,-0.00003828,0.00000111,-0.0000 0059,-0.00000121,-0.00000001,-0.00000191,0.00000038,-0.00012237,-0.000 23345,-0.00004997,-0.00001185,0.00000227,-0.00001049,-0.00001739,0.000 07545,0.00001082,-0.00000147,-0.00000073,-0.00000212,-0.00000025,0.000 00318,0.00000091,0.00001467,-0.00000491,0.00000151,-0.00000449,-0.0000 0132,-0.00003519,-0.00000180,-0.00000115,-0.00000169,-0.00000030,-0.00 000029,-0.00000057,0.00047597,-0.00276530,-0.00086241,-0.00000043,-0.0 0000096,0.00000028,0.00000066,-0.00000118,-0.00000046,-0.00000046,0.00 000174,0.00000194,-0.00025025,0.00009716,0.00016475,-0.00000021,0.0000 0117,0.00000022,-0.00046461,0.00313759,0.00007019,0.00000077,-0.000001 25,-0.00000009,-0.00589264,-0.06363662,0.08446929,-0.00093436,0.006084 92,0.00127152,0.00002857,0.00130712,0.00851264,0.00006728,-0.00105008, -0.00047117,-0.00250556,0.00654627,0.00194690,0.00002779,0.00048598,0. 00048805,0.00000368,0.00000156,0.00000184,0.00000157,-0.00000068,-0.00 000109,-0.00000150,-0.00000028,0.00000048,-0.00000477,0.00000125,-0.00 000129,0.00000074,0.00000324,0.00000682,-0.00000075,-0.00000104,-0.000 00061,0.00000141,0.00000156,0.00000264,0.,0.00000036,0.00000013,0.0000 0013,0.00000004,-0.00000003,0.,0.00000026,0.00000010,0.,0.00000024,-0. 00000010,-0.00051551,0.00074046,0.00017367,0.,-0.00000020,-0.00000007, 0.00897044,0.05423892,-0.00016512,-0.00017360,0.00024492,-0.00000036,- 0.00000012,0.00000050,-0.00000004,-0.00000003,0.00000009,-0.00000412,0 .00000096,0.00000040,-0.00000020,-0.00000049,-0.00000102,-0.00031242,- 0.00015046,0.00005879,-0.00000019,0.00000030,0.00000048,-0.00000050,-0 .00000023,0.00000012,0.00024788,-0.00000024,-0.00009373,0.00000618,0.0 0000245,-0.00000172,-0.00004420,0.00001161,0.00005201,-0.00000076,0.00 000019,0.00000034,-0.00000036,-0.00000100,0.00000024,0.00001702,0.0000 0125,0.00000426,0.00021045,0.00002746,0.00002174,-0.00000045,0.0000006 7,-0.00000041,0.00000004,0.00000079,-0.00000001,0.00140780,-0.00049823 ,-0.00055607,-0.00000010,-0.00000034,0.00000028,-0.00000008,-0.0000006 9,-0.00000029,-0.00000003,0.00000009,0.00000043,0.00042472,0.00007622, -0.00017559,0.00000001,0.00000028,-0.00000018,0.00239472,0.00499265,-0 .01198457,0.00000067,0.00000003,0.00000011,0.00712339,0.08443837,-0.31 315134,-0.00338341,0.00122984,0.00050334,-0.00120344,0.00324730,-0.007 91605,-0.00028368,-0.00050323,0.00032478,0.00157594,0.00197829,0.00201 646,-0.00027948,0.00022780,-0.00024691,-0.00000927,0.00000103,-0.00000 772,0.00000059,-0.00000090,-0.00000100,-0.00000010,-0.00000047,0.00000 009,-0.00000194,-0.00000064,0.00000054,-0.00000051,0.00000255,0.000004 82,-0.00000026,-0.00000038,-0.00000079,-0.00000070,-0.00000073,-0.0000 0095,0.00000026,-0.00000004,0.00000016,-0.00000006,0.,-0.00000005,0.00 000005,0.00000005,0.00000006,-0.00000006,0.00000009,-0.00000006,0.0012 7790,0.00036061,0.00060326,-0.00000007,-0.00000011,-0.00000008,-0.0096 3435,-0.09383414,0.33068220,-0.00007805,-0.00003481,-0.00004264,0.0000 0452,-0.00000100,-0.00000469,0.00001050,0.00000173,0.00000212,0.000042 35,-0.00002671,0.00001204,0.00000603,-0.00000874,0.00000193,-0.0011892 8,-0.00079540,0.00198460,0.00000453,-0.00000461,-0.00000841,0.00000407 ,-0.00000831,0.00000282,-0.00021427,-0.00007791,0.00027516,-0.00001875 ,0.00002289,0.00000963,-0.00001422,-0.00001436,0.00000276,-0.00000880, 0.00000740,0.00000364,-0.00000032,-0.00001163,-0.00000175,0.00002141,- 0.00001598,-0.00000501,-0.00012664,-0.00000298,0.00012393,-0.00000416, -0.00000118,0.00000912,0.00000516,-0.00000194,-0.00000560,-0.00115281, 0.00032006,0.00005886,0.00000298,0.00000228,-0.00000049,0.00000345,0.0 0000402,0.00000103,-0.00000756,0.00000698,0.00000444,0.00009792,0.0000 6686,-0.00031587,-0.00000822,-0.00000353,-0.00000170,0.00580901,-0.000 05317,0.00121799,0.00000187,-0.00000067,-0.00000264,0.00100345,-0.0012 8404,0.00088548,-0.24964807,0.00209333,-0.13590151,0.00018254,0.000091 95,0.00057010,-0.01739673,0.00073174,-0.01544093,-0.00195556,-0.002471 40,0.00246707,-0.00064568,-0.00000074,-0.00079849,0.00000914,0.0000034 7,0.00000533,0.00000631,0.00000826,-0.00000197,0.00000039,-0.00000017, 0.00000026,-0.00000250,0.00000039,-0.00000657,0.00000667,0.00000715,0. 00000645,-0.00000171,0.00000178,-0.00000306,0.00000246,0.00001665,0.00 000035,-0.00000251,-0.00000045,-0.00000193,0.00000093,0.00000022,0.000 00012,0.00000077,0.00000065,0.00000062,-0.00000057,-0.00000003,0.00000 058,-0.00000451,0.00002500,-0.00002466,0.00000021,-0.00000018,0.000000 12,0.00022838,-0.00006641,0.00028067,0.26408886,-0.00008591,0.00021862 ,-0.00018494,0.00000394,-0.00000210,-0.00000374,0.00000782,0.00000061, 0.00000190,0.00001664,-0.00003074,0.00002175,0.00000477,-0.00000713,-0 .00000238,-0.00000952,-0.00002111,0.00024662,0.00000053,-0.00000343,-0 .00000572,0.00000182,-0.00000798,0.00000461,-0.00001256,-0.00026064,0. 00005065,-0.00001904,0.00003319,-0.00001635,-0.00002366,0.00003890,0.0 0000968,-0.00000033,0.00001072,0.00000146,0.00000077,-0.00000804,-0.00 000030,0.00003043,-0.00001100,0.00000808,-0.00023615,-0.00025051,-0.00 005535,-0.00000743,0.00000170,0.00000485,0.00000268,-0.00000032,-0.000 00136,0.00060796,-0.00297266,-0.00077397,0.00000317,-0.00000227,0.0000 0027,-0.00000010,-0.00000055,-0.00000109,-0.00000514,0.00000535,0.0000 0466,0.00008997,0.00014878,-0.00018814,-0.00000532,0.00000095,-0.00000 009,0.00785569,0.00386453,0.00495018,0.00000465,-0.00000461,-0.0000012 1,-0.00143109,0.00514719,0.00335675,0.00154392,-0.04033785,0.00782762, 0.00005862,-0.00117882,-0.00010070,-0.00756891,0.00365312,-0.00484228, -0.00246656,0.00635967,0.00253810,-0.00042192,0.00063698,-0.00011654,0 .00001365,-0.00000072,0.00000379,0.00000277,0.00000572,-0.00000621,-0. 00000379,0.00000210,0.00000169,-0.00000103,0.00000666,-0.00001450,0.00 000793,0.00000890,0.00000864,-0.00000338,-0.00000045,-0.00000290,0.000 00460,0.00000777,-0.00000192,-0.00000040,0.00000042,-0.00000049,0.0000 0033,0.00000092,0.00000032,0.00000093,0.00000054,0.00000055,0.00000024 ,0.00000072,0.00000042,0.00003263,-0.00010077,-0.00005671,0.00000085,- 0.00000134,-0.00000020,0.00041088,0.00009262,0.00025572,0.00037664,0.0 2964275,-0.00005605,-0.00008873,0.00078620,-0.00001160,0.00000195,0.00 000770,-0.00002171,-0.00000380,-0.00000461,-0.00008187,0.00005698,-0.0 0003419,-0.00001490,0.00002181,0.00000156,-0.00097171,-0.00053742,0.00 078159,-0.00000576,0.00000462,0.00001517,-0.00000862,0.00001820,-0.000 00753,0.00008528,0.00002154,-0.00026228,0.00004404,-0.00006763,0.00001 229,0.00002511,0.00000502,0.00001172,0.00001865,-0.00001820,-0.0000043 6,0.00000476,0.00002727,-0.00000419,-0.00004763,0.00003941,0.00000384, 0.00099401,0.00016042,-0.00012565,0.00001028,0.00000382,-0.00001333,-0 .00000827,-0.00000338,0.00001013,-0.00126924,-0.00113049,-0.00040651,- 0.00000459,-0.00000313,-0.00000050,-0.00000743,-0.00000389,-0.00000074 ,0.00001627,-0.00001425,-0.00001137,-0.00005202,-0.00001367,0.00013070 ,0.00001644,0.00000361,0.00000132,-0.02520430,0.00024962,-0.01236437,- 0.00000581,0.00000402,0.00000443,0.00142154,0.00341554,-0.00433550,-0. 13442077,0.00816160,-0.14885098,0.00077239,-0.00001112,-0.00064450,0.0 1273887,0.00020046,0.01074289,0.00263026,0.00252558,0.00054198,0.00059 579,0.00012641,0.00062334,-0.00003171,-0.00000947,-0.00000960,-0.00000 717,-0.00002222,-0.00000671,0.00000101,-0.00000130,-0.00000177,0.00000 049,-0.00000390,0.00002386,-0.00001372,-0.00001959,-0.00001907,0.00000 481,-0.00000035,0.00000639,-0.00000697,-0.00002630,0.00000023,0.000002 66,0.00000109,0.00000322,-0.00000173,-0.00000042,-0.00000026,-0.000002 69,-0.00000027,-0.00000122,0.00000059,-0.00000046,-0.00000025,-0.00001 649,-0.00005559,0.00007552,-0.00000045,0.00000116,0.00000009,-0.001280 42,-0.00001000,-0.00065649,0.14440676,-0.01125605,0.15358240,-0.000149 79,-0.00003959,0.00003911,-0.00000520,0.00000130,0.00000326,-0.0000087 1,-0.00000151,-0.00000185,-0.00001161,0.00002170,-0.00001505,-0.000006 44,0.00000825,-0.00000045,-0.00051429,-0.00009860,0.00023586,-0.000002 86,0.00000177,0.00000584,-0.00000325,0.00000764,-0.00000332,0.00030306 ,0.00001456,-0.00020734,0.00000586,-0.00003050,0.00000874,0.00000703,- 0.00001566,0.00003518,0.00000637,-0.00000824,-0.00000172,0.00000254,0. 00001323,-0.00000264,-0.00002204,0.00001414,0.00000318,-0.00009295,-0. 00000144,-0.00007724,0.00000553,0.00000051,-0.00000450,-0.00000356,-0. 00000090,0.00000372,-0.00013127,0.00027629,-0.00112032,-0.00000176,-0. 00000093,-0.00000021,-0.00000293,-0.00000182,-0.00000043,0.00000679,-0 .00000590,-0.00000452,0.00003431,-0.00000568,-0.00000530,0.00000639,0. 00000155,0.00000037,-0.00244527,-0.00269094,0.00283228,-0.00000254,0.0 0000228,0.00000149,-0.01728908,0.00107595,-0.01664818,0.00000348,-0.00 002150,0.00075502,-0.25022182,0.00135619,-0.13413210,0.00125704,-0.001 11349,0.00083099,0.00548709,-0.00084685,0.00442958,0.00047716,0.000549 75,0.00060208,-0.00001583,-0.00000157,-0.00000839,-0.00000145,-0.00000 893,-0.00000104,0.00000224,-0.00000159,-0.00000139,0.00000115,-0.00000 198,0.00000115,-0.00000391,-0.00000741,-0.00001072,0.00000147,-0.00000 028,0.00000213,-0.00000063,-0.00000832,-0.00000051,0.00000099,0.000000 54,0.00000088,-0.00000065,-0.00000022,-0.00000011,-0.00000093,-0.00000 022,-0.00000050,0.00000015,-0.00000025,-0.00000028,0.00000095,0.000008 82,-0.00001302,-0.00000025,0.00000050,0.,0.00094286,0.00092247,0.00026 744,-0.00005000,0.00016578,-0.00005922,0.26217344,-0.00002196,0.000008 14,0.00003560,-0.00000060,-0.00000029,0.00000033,-0.00000174,-0.000000 31,-0.00000033,-0.00000240,0.00000255,-0.00000168,-0.00000062,0.000001 30,0.00000020,-0.00011929,-0.00031921,0.00001673,-0.00000081,0.0000000 3,0.00000059,-0.00000051,0.00000099,-0.00000038,-0.00017719,0.00049237 ,0.00014333,-0.00000603,-0.00000774,0.00000206,-0.00000846,0.00002393, 0.00001014,0.00000097,-0.00000054,-0.00000092,-0.00000046,0.00000372,- 0.00000162,0.00000114,0.00000544,0.00000283,0.00000366,0.00000127,-0.0 0006482,0.00000093,-0.00000008,-0.00000086,-0.00000068,-0.00000023,0.0 0000105,-0.00010119,0.00018358,-0.00039088,-0.00000055,0.00000007,-0.0 0000014,-0.00000065,-0.00000025,-0.00000016,0.00000055,-0.00000095,-0. 00000060,0.00000910,0.00002222,0.00000802,0.00000145,-0.00000002,-0.00 000013,-0.00269882,0.00658907,0.00280474,-0.00000021,0.00000037,0.0000 0015,-0.00741402,0.00441612,-0.00492567,-0.00002284,-0.00110499,-0.000 09418,0.00107103,-0.03991641,0.00897246,-0.00134906,0.00493268,0.00320 790,0.00768280,0.00281230,0.00513097,0.00108054,-0.00328825,-0.0011192 8,-0.00000340,0.00000202,0.00000081,0.,-0.00000116,-0.00000072,0.00000 085,0.00000030,-0.00000038,-0.00000010,-0.00000083,0.00000016,-0.00000 129,-0.00000143,-0.00000095,0.00000083,0.00000004,0.00000025,0.0000000 2,-0.00000098,0.00000015,0.00000011,0.00000035,0.00000018,-0.00000015, 0.00000012,0.00000001,-0.00000023,-0.00000011,-0.00000011,0.00000006,0 .00000002,-0.00000003,0.00000899,-0.00002379,-0.00000138,0.00000001,0. 00000004,0.00000003,0.00101366,-0.00395786,-0.00146439,0.00016234,-0.0 0076731,-0.00026972,0.00057248,0.02941135,-0.00001479,0.00000921,-0.00 004295,0.00000040,-0.00000032,-0.00000030,0.00000001,-0.00000001,-0.00 000001,0.00000068,-0.00000183,0.00000115,0.00000011,-0.00000018,-0.000 00030,0.00029266,-0.00001332,-0.00008005,-0.00000024,-0.00000017,-0.00 000026,0.00000001,-0.00000014,0.00000011,0.00043556,0.00026638,-0.0000 5869,-0.00000380,0.00000119,-0.00000114,0.00000988,0.00001474,-0.00001 510,0.,0.00000015,0.00000005,-0.00000025,0.00000047,-0.00000009,0.0000 0003,-0.00000010,-0.00000048,0.00000938,-0.00001755,0.00008701,-0.0000 0023,0.00000002,0.00000015,0.00000009,-0.00000009,-0.00000006,0.000222 52,-0.00010188,0.00060198,-0.00000010,-0.00000017,-0.00000015,0.000000 22,0.00000010,0.00000007,-0.00000010,-0.00000005,0.00000019,-0.0000181 3,0.00002007,-0.00002459,0.00000005,0.00000002,0.00000015,0.00256298,0 .00275771,0.00008425,0.00000020,-0.00000005,-0.00000002,0.01214299,0.0 0020406,0.01090778,0.00064433,-0.00013694,-0.00025251,-0.13323597,0.00 904794,-0.14877700,0.00182113,0.00337723,-0.00417571,-0.02448212,0.000 04739,-0.01207894,-0.00113168,-0.00144711,0.00043772,0.00000662,0.0000 0132,0.00000394,0.00000005,0.00000003,-0.00000019,0.00000071,0.0000001 2,0.00000004,-0.00000018,0.00000015,-0.00000053,0.00000006,0.00000019, 0.00000031,-0.00000002,0.00000019,0.00000037,0.00000038,0.00000045,0.0 0000016,0.,0.00000002,-0.00000006,0.00000003,0.00000005,0.00000003,0., 0.,-0.00000001,0.00000003,0.00000002,0.00000002,0.00000268,-0.00000520 ,-0.00001159,0.00000004,-0.00000004,-0.00000002,-0.00005871,-0.0014929 3,0.00042663,-0.00002757,-0.00026467,0.00000574,0.14206829,-0.01234047 ,0.15347977,-0.00010141,-0.00003303,0.00009832,-0.00000342,0.00000101, 0.00000124,-0.00000472,-0.00000075,-0.00000112,-0.00000548,0.00001619, -0.00001311,-0.00000434,0.00000476,0.,-0.00005957,-0.00001401,-0.00004 231,-0.00000091,0.00000087,0.00000317,-0.00000147,0.00000488,-0.000002 99,-0.00007870,-0.00015607,0.00012562,0.00000017,-0.00002244,0.0000084 9,0.00001408,-0.00000131,0.00000830,0.00000384,-0.00000556,-0.00000109 ,0.00000228,0.00000917,-0.00000256,-0.00001656,0.00000872,0.00000210,- 0.00000804,0.00000199,-0.00002507,0.00000323,0.00000070,-0.00000154,-0 .00000280,-0.00000094,0.00000301,0.00064978,-0.00019829,0.00119151,-0. 00000057,-0.00000092,-0.00000063,-0.00000178,-0.00000115,-0.00000076,0 .00000416,-0.00000354,-0.00000306,-0.00037629,-0.00006873,0.00007084,0 .00000308,0.00000083,0.00000038,-0.00432052,-0.00254863,0.00119305,-0. 00000254,0.00000205,0.00000144,-0.00081696,0.00005345,0.00001938,0.002 71008,-0.00836370,0.02723147,-0.00422680,-0.00119173,-0.00244294,-0.05 882717,-0.00775314,0.01320316,0.00414961,0.00770897,-0.02551149,0.0009 8943,0.00111272,-0.00060128,-0.00000520,-0.00000059,-0.00000236,-0.000 00113,-0.00000513,0.00000054,0.00000180,-0.00000143,-0.00000100,-0.000 00020,-0.00000205,0.00000047,-0.00000249,-0.00000519,-0.00000739,0.000 00137,0.00000033,0.00000148,-0.00000222,-0.00000516,0.00000033,0.00000 020,0.00000043,0.00000041,-0.00000043,-0.00000013,-0.00000007,-0.00000 079,-0.00000012,-0.00000028,0.00000015,-0.00000021,-0.00000011,0.00001 259,-0.00000231,0.00000335,-0.00000028,0.00000048,0.00000007,0.0001154 0,0.00016966,0.00009052,0.00098702,0.00105166,-0.00017717,0.00026314,0 .00032171,-0.00124822,0.05896134,-0.00008034,0.00000653,0.00003382,-0. 00000159,-0.00000006,0.00000052,-0.00000310,-0.00000053,-0.00000068,-0 .00000474,0.00000776,-0.00000663,-0.00000242,0.00000268,-0.00000049,-0 .00007408,0.00004574,0.00001461,-0.00000098,0.00000032,0.00000165,-0.0 0000134,0.00000248,-0.00000084,0.00002069,0.00055655,0.00011416,0.0000 0058,-0.00001109,0.00000349,0.00000682,0.00000320,0.00000318,0.0000029 1,-0.00000292,-0.00000118,0.00000019,0.00000371,-0.00000086,-0.0000092 5,0.00000503,0.00000102,0.00000053,-0.00000257,0.00001899,0.00000211,- 0.00000029,-0.00000152,-0.00000141,0.00000029,0.00000191,0.00023905,-0 .00014172,0.00033416,-0.00000131,-0.00000093,-0.00000034,-0.00000069,- 0.00000124,-0.00000063,0.00000223,-0.00000213,-0.00000133,-0.00005138, -0.00016624,-0.00003856,0.00000235,0.00000148,0.00000047,-0.00255757,0 .00672572,0.00198286,-0.00000048,0.00000087,0.00000013,-0.00000112,-0. 00097538,-0.00046800,0.00010100,0.00205342,0.00813767,-0.00092430,0.00 575665,0.00122383,-0.00734828,-0.06383340,0.08438460,-0.00084311,0.003 10705,-0.00049509,0.00060842,-0.00345814,-0.00125560,-0.00000255,0.000 00081,-0.00000050,-0.00000163,-0.00000295,0.00000088,0.00000159,-0.000 00032,-0.00000064,0.00000013,-0.00000068,0.00000075,-0.00000141,-0.000 00306,-0.00000353,0.00000050,-0.00000045,0.00000137,0.00000007,-0.0000 0159,-0.00000012,0.00000010,0.00000042,0.00000040,-0.00000025,0.000000 06,0.00000001,-0.00000038,-0.00000010,-0.00000020,0.00000020,0.0000000 9,0.00000003,0.00000191,0.00000881,-0.00000203,0.00000010,0.00000025,0 .00000002,0.00017334,-0.00086902,-0.00022615,0.00093457,-0.00391908,-0 .00147880,-0.00010138,0.00048236,0.00007399,0.00991568,0.05462161,0.00 012478,0.00003614,-0.00002982,0.00000356,-0.00000089,-0.00000191,0.000 00605,0.00000105,0.00000131,0.00000705,-0.00001593,0.00001163,0.000005 13,-0.00000575,0.00000049,0.00008604,0.00005088,-0.00002767,0.00000131 ,-0.00000135,-0.00000449,0.00000217,-0.00000579,0.00000318,-0.00051019 ,-0.00000176,0.00027371,-0.00000175,0.00002228,-0.00000680,-0.00001574 ,0.00000075,-0.00000641,-0.00000449,0.00000628,0.00000082,-0.00000251, -0.00000923,0.00000272,0.00001763,-0.00000979,-0.00000259,0.00001851,0 .00001024,-0.00003141,-0.00000342,-0.00000140,0.00000224,0.00000274,0. 00000114,-0.00000309,-0.00038622,0.00001336,-0.00044252,0.00000087,0.0 0000104,0.00000042,0.00000216,0.00000111,0.00000050,-0.00000513,0.0000 0441,0.00000354,0.00011671,-0.00002759,0.00001775,-0.00000432,-0.00000 111,-0.00000038,0.00132283,0.00199673,0.00183110,0.00000241,-0.0000019 9,-0.00000161,0.00016223,-0.00044055,0.00046141,-0.00136604,0.00297702 ,-0.00647884,-0.00343733,0.00103424,0.00070160,0.01201216,0.08414319,- 0.31564005,0.00339018,0.00478634,-0.01101732,0.00109859,-0.00094799,-0 .00014298,0.00000461,0.00000059,0.00000227,0.00000133,0.00000625,-0.00 000018,-0.00000242,0.00000138,0.00000108,-0.00000010,0.00000183,-0.000 00011,0.00000289,0.00000545,0.00000805,-0.00000145,-0.00000021,-0.0000 0171,0.00000175,0.00000595,0.00000069,-0.00000048,-0.00000045,-0.00000 056,0.00000044,0.00000018,0.00000008,0.00000079,0.00000015,0.00000038, -0.00000012,0.00000019,0.00000018,-0.00000486,0.00000178,0.00000679,0. 00000029,-0.00000045,0.00000003,0.00006819,-0.00022750,-0.00015205,0.0 0026151,-0.00140051,0.00039364,0.00019376,0.00034110,-0.00051687,-0.01 317208,-0.09235081,0.33078372\\0.00007233,-0.00000065,0.00008386,0.000 01861,-0.00000473,0.00003583,0.00003067,0.00000703,0.00000060,-0.00007 426,-0.00002260,0.00003437,-0.00002194,0.00006662,-0.00006524,-0.00001 922,-0.00000351,-0.00003374,-0.00006747,0.00001510,0.00005443,-0.00007 694,0.00005776,0.00003677,0.00008161,0.00002626,-0.00003459,0.00002066 ,-0.00002428,-0.00008997,0.00000494,0.00002555,0.00005434,0.00000143,- 0.00005383,0.00000866,0.00004905,-0.00000471,0.00015892,-0.00001428,0. 00004458,0.00005688,-0.00003826,0.00001698,-0.00012928,0.00005461,0.00 003762,-0.00012094,-0.00000504,0.00000328,-0.00001966,0.00010875,0.000 02171,0.00004181,-0.00004265,0.00001064,-0.00006305,0.00007069,0.00002 781,-0.00002885,0.00005655,-0.00003088,0.00002625,-0.00006695,-0.00000 818,-0.00005043,-0.00009433,-0.00005024,0.00008660,-0.00007706,-0.0000 0904,-0.00000686,0.00010142,-0.00005222,-0.00009372,-0.00004019,-0.000 01572,0.00001032,0.00000527,-0.00003441,0.00011488,0.00006607,0.000031 09,-0.00004499,-0.00000039,0.00002199,-0.00006658,0.00002424,-0.000008 80,0.00004580,-0.00008710,-0.00003265,0.00003373,-0.00001207,-0.000003 46,-0.00001018,-0.00000620,0.00002251,0.00003009,-0.00000661,-0.000017 88,-0.00000196,0.00000437,-0.00001223,-0.00001790,-0.00001025,-0.00000 473,-0.00000329,0.00001531,-0.00001252,-0.00000468,0.00001464,-0.00000 375,-0.00000165,-0.00002567,-0.00000979,-0.00002765,0.00000846,0.00000 086,0.00000638,0.00001357,0.00000095,-0.00000044,0.00000816,-0.0000224 3,-0.00000916,-0.00002355,0.00000512,0.00001937,-0.00000227,0.00000257 ,-0.00000195,0.00000623,0.00000052,-0.00001359,-0.00001088,0.00000740, -0.00001913,-0.00001810,-0.00000088,-0.00000533,0.00000404,-0.00000986 ,0.00002488\\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 1 days 3 hours 0 minutes 28.5 seconds. Elapsed time: 0 days 6 hours 45 minutes 29.0 seconds. File lengths (MBytes): RWF= 2765 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 22 15:50:54 2023.