Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_acetonitrile.com Output=isavuconazole_2113413_M06L_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-992.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= 994. 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 24-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=acetonitrile) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=2,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23183 5.34813 7.7875 F 0.05483 7.35935 1.08171 F 2.84729 10.17564 4.82798 O 2.57321 5.93644 5.06329 H 1.61509 5.77901 5.08022 N 4.89417 6.19062 1.61023 N 4.76736 8.22552 2.62736 N 4.64022 7.2185 3.53642 N 1.79222 7.72393 8.79809 N 0.02002 9.12321 16.06382 C 4.92088 7.5466 1.50107 C 4.70376 6.02335 2.90378 C 4.29684 7.51762 4.9023 C 2.78103 7.33984 5.16616 C 1.9856 8.10364 4.05888 C 1.30612 7.38585 3.07284 C 0.71154 8.06528 2.0173 C 0.73094 9.46183 1.94351 C 1.43263 10.12295 2.9166 C 2.06765 9.492 3.94669 C 2.39383 7.85465 6.49352 C 2.11843 7.13214 7.6403 C 1.84666 5.50205 9.43692 C 1.64967 6.8356 9.80029 C 1.30287 7.30421 11.14505 C 1.17254 6.41859 12.22455 C 0.84337 6.88067 13.48753 C 0.63622 8.25228 13.69956 C 0.76575 9.14604 12.62525 C 1.09507 8.67393 11.36623 C 0.29761 8.73191 14.99843 H 5.0679 8.05679 0.55692 H 4.60882 5.08179 3.43021 H 1.29282 6.30061 3.06747 H 0.15841 9.96389 1.16359 H 2.32434 8.93288 6.60835 H 1.77245 4.62282 10.06624 H 1.33238 5.35161 12.08168 H 0.74454 6.18846 14.31992 H 0.60559 10.20863 12.79067 H 1.19802 9.35794 10.528 H 4.59726 8.54765 5.09945 H 4.83723 6.84158 5.57515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7937 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3435 estimate D2E/DX2 ! ! R4 R(3,20) 1.3608 estimate D2E/DX2 ! ! R5 R(4,5) 0.9711 estimate D2E/DX2 ! ! R6 R(4,14) 1.4224 estimate D2E/DX2 ! ! R7 R(6,11) 1.3606 estimate D2E/DX2 ! ! R8 R(6,12) 1.3181 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.324 estimate D2E/DX2 ! ! R11 R(8,12) 1.3538 estimate D2E/DX2 ! ! R12 R(8,13) 1.4398 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3468 estimate D2E/DX2 ! ! R15 R(10,31) 1.1684 estimate D2E/DX2 ! ! R16 R(11,32) 1.0832 estimate D2E/DX2 ! ! R17 R(12,33) 1.0829 estimate D2E/DX2 ! ! R18 R(13,14) 1.5488 estimate D2E/DX2 ! ! R19 R(13,42) 1.0909 estimate D2E/DX2 ! ! R20 R(13,43) 1.0963 estimate D2E/DX2 ! ! R21 R(14,15) 1.5627 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3961 estimate D2E/DX2 ! ! R24 R(15,20) 1.3953 estimate D2E/DX2 ! ! R25 R(16,17) 1.389 estimate D2E/DX2 ! ! R26 R(16,34) 1.0853 estimate D2E/DX2 ! ! R27 R(17,18) 1.3986 estimate D2E/DX2 ! ! R28 R(18,19) 1.3698 estimate D2E/DX2 ! ! R29 R(18,35) 1.09 estimate D2E/DX2 ! ! R30 R(19,20) 1.3647 estimate D2E/DX2 ! ! R31 R(21,22) 1.3831 estimate D2E/DX2 ! ! R32 R(21,36) 1.0866 estimate D2E/DX2 ! ! R33 R(23,24) 1.3961 estimate D2E/DX2 ! ! R34 R(23,37) 1.0838 estimate D2E/DX2 ! ! R35 R(24,25) 1.4657 estimate D2E/DX2 ! ! R36 R(25,26) 1.4024 estimate D2E/DX2 ! ! R37 R(25,30) 1.4029 estimate D2E/DX2 ! ! R38 R(26,27) 1.3846 estimate D2E/DX2 ! ! R39 R(26,38) 1.0883 estimate D2E/DX2 ! ! R40 R(27,28) 1.4033 estimate D2E/DX2 ! ! R41 R(27,39) 1.0871 estimate D2E/DX2 ! ! R42 R(28,29) 1.4035 estimate D2E/DX2 ! ! R43 R(28,31) 1.4254 estimate D2E/DX2 ! ! R44 R(29,30) 1.3844 estimate D2E/DX2 ! ! R45 R(29,40) 1.0873 estimate D2E/DX2 ! ! R46 R(30,41) 1.0868 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.5823 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.6273 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.0067 estimate D2E/DX2 ! ! A4 A(8,7,11) 101.5007 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.652 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.1074 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6382 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.1646 estimate D2E/DX2 ! ! A9 A(6,11,7) 116.1356 estimate D2E/DX2 ! ! A10 A(6,11,32) 122.8187 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.043 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.6927 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.874 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.433 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.7882 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5734 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.6691 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.3102 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.8831 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6085 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.1175 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.8922 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.7759 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.7435 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.7192 estimate D2E/DX2 ! ! A26 A(15,14,21) 109.4709 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.7924 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.8886 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.9075 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5744 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.5699 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.6926 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.7788 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6502 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.5056 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8435 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3653 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.7139 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.4643 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7816 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.5438 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5622 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.0191 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2658 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7092 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5556 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.1013 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.2725 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7649 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3461 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8869 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.9238 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7956 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.279 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7589 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.4616 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7795 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8979 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.2941 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8078 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9429 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5018 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.5553 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5492 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1091 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.3417 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0618 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.4931 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.445 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7687 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.611 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9026 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9947 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.724 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.2663 estimate D2E/DX2 ! ! D3 D(22,1,23,24) 0.2282 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.741 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -171.1635 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -54.3776 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 68.0808 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2734 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.6905 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.871 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.3108 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9349 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.8674 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4123 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.0159 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.2052 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.9671 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 172.1346 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.0377 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.4112 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -23.8341 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.9802 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -72.7066 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 166.0481 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 46.902 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 1.0316 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.0563 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8771 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.5516 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 68.5527 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.719 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -170.6537 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.8001 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.9282 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -51.0065 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.1021 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.3738 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 68.6915 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -5.8035 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.361 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.1015 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.456 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -129.5915 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.851 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 12.9393 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -167.9968 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -103.283 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 75.7809 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 136.2064 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -44.7297 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -173.6797 estimate D2E/DX2 ! ! D52 D(14,15,16,34) 1.618 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -0.9749 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.3228 estimate D2E/DX2 ! ! D55 D(14,15,20,3) -0.5101 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 175.6959 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.1323 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.0737 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.5528 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9669 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -177.9859 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -179.1318 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 3.9453 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 3.8463 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -173.0766 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -1.6988 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 175.0771 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3595 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -1.7385 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 2.374 estimate D2E/DX2 ! ! D72 D(14,21,22,9) 179.0865 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.71 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.0024 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.3086 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8528 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -179.1588 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.3854 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -178.6047 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 1.3534 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 1.8717 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -178.1702 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.9586 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.2153 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.083 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.743 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.9651 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.0361 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.0755 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.9232 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0327 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9669 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.7959 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.1383 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0262 estimate D2E/DX2 ! ! D96 D(26,27,28,31) -179.9809 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.9087 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.0461 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0335 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9662 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9881 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0116 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.018 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9807 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9823 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231830 5.348130 7.787497 2 9 0 0.054833 7.359351 1.081706 3 9 0 2.847294 10.175636 4.827985 4 8 0 2.573212 5.936435 5.063291 5 1 0 1.615094 5.779012 5.080216 6 7 0 4.894172 6.190616 1.610231 7 7 0 4.767356 8.225517 2.627358 8 7 0 4.640218 7.218500 3.536415 9 7 0 1.792219 7.723926 8.798087 10 7 0 0.020015 9.123208 16.063820 11 6 0 4.920876 7.546600 1.501071 12 6 0 4.703764 6.023352 2.903776 13 6 0 4.296840 7.517619 4.902296 14 6 0 2.781033 7.339841 5.166162 15 6 0 1.985599 8.103643 4.058884 16 6 0 1.306122 7.385846 3.072836 17 6 0 0.711537 8.065279 2.017305 18 6 0 0.730938 9.461826 1.943514 19 6 0 1.432626 10.122955 2.916595 20 6 0 2.067645 9.492004 3.946685 21 6 0 2.393833 7.854645 6.493515 22 6 0 2.118435 7.132141 7.640301 23 6 0 1.846657 5.502047 9.436923 24 6 0 1.649668 6.835602 9.800287 25 6 0 1.302872 7.304206 11.145048 26 6 0 1.172542 6.418588 12.224551 27 6 0 0.843374 6.880674 13.487530 28 6 0 0.636223 8.252276 13.699557 29 6 0 0.765748 9.146038 12.625248 30 6 0 1.095072 8.673925 11.366229 31 6 0 0.297605 8.731911 14.998429 32 1 0 5.067900 8.056791 0.556916 33 1 0 4.608819 5.081793 3.430210 34 1 0 1.292820 6.300607 3.067473 35 1 0 0.158407 9.963887 1.163586 36 1 0 2.324344 8.932884 6.608352 37 1 0 1.772448 4.622816 10.066241 38 1 0 1.332382 5.351612 12.081681 39 1 0 0.744535 6.188463 14.319922 40 1 0 0.605587 10.208629 12.790672 41 1 0 1.198017 9.357940 10.527998 42 1 0 4.597264 8.547648 5.099452 43 1 0 4.837225 6.841578 5.575150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.331573 0.000000 3 F 5.695816 5.455631 0.000000 4 O 2.807836 4.921376 4.254564 0.000000 5 H 2.809874 4.573835 4.572990 0.971112 0.000000 6 N 6.779120 5.006444 5.515799 4.168343 4.791927 7 N 6.429252 5.034596 3.511746 3.998491 4.683872 8 N 5.231665 5.202998 3.691529 2.871856 3.688743 9 N 2.618961 7.917952 4.783908 4.213523 4.199599 10 N 9.361670 15.085627 11.633791 11.733967 11.591699 11 C 7.182158 4.887669 4.720162 4.559997 5.182937 12 C 5.515171 5.168887 4.938676 3.034849 3.786354 13 C 4.158766 5.711093 3.028491 2.344559 3.200964 14 C 3.337654 4.910736 2.856657 1.422435 1.950125 15 C 4.642848 3.625661 2.372170 2.459860 2.565990 16 C 5.218932 2.351813 3.638501 2.769155 2.589779 17 C 6.556623 1.343481 4.112783 4.156422 3.927449 18 C 7.302555 2.370703 3.648104 5.055231 4.917698 19 C 6.867559 3.592024 2.378544 4.841094 4.856376 20 C 5.652476 4.099723 1.360843 3.760914 3.908453 21 C 2.825465 5.916411 2.892510 2.399426 2.629087 22 C 1.793661 6.879335 4.207519 2.877067 2.939106 23 C 1.700781 8.744705 6.639730 4.454799 4.371639 24 C 2.569593 8.878709 6.108512 4.909233 4.837008 25 C 3.995290 10.140586 7.108842 6.361787 6.261460 26 C 4.685661 11.238207 8.463415 7.312865 7.186545 27 C 6.063570 12.440072 9.479461 8.651689 8.514232 28 C 6.777350 12.662760 9.343069 9.148778 9.020436 29 C 6.322763 11.702607 8.135737 8.411401 8.305767 30 C 5.016020 10.420250 6.933545 7.028924 6.940094 31 C 8.196874 13.986352 10.584101 10.568824 10.431986 32 H 8.225657 5.088484 5.259527 5.570170 6.129469 33 H 4.970610 5.607275 5.568122 2.746099 3.488699 34 H 4.905872 2.568428 4.531185 2.399024 2.104057 35 H 8.335496 2.607880 4.550030 6.104044 5.913976 36 H 3.774838 6.178228 2.233297 3.380511 3.575632 37 H 2.435115 9.547811 7.708984 5.234150 5.120742 38 H 4.387372 11.254448 8.842074 7.151187 7.020193 39 H 6.752095 13.307781 10.507902 9.438898 9.289655 40 H 7.162463 12.063233 8.272286 9.046303 8.949399 41 H 4.965651 9.722842 5.989899 6.592487 6.531539 42 H 4.801852 6.179645 2.405501 3.304017 4.069282 43 H 3.730007 6.582583 3.953988 2.491393 3.428722 6 7 8 9 10 6 N 0.000000 7 N 2.278476 0.000000 8 N 2.198004 1.362583 0.000000 9 N 7.977370 6.868838 6.004311 0.000000 10 N 15.532667 14.278712 13.487404 7.608520 0.000000 11 C 1.360633 1.324016 2.080635 7.941434 15.445964 12 C 1.318139 2.220356 1.353754 6.790578 14.308507 13 C 3.599366 2.428548 1.439796 4.636041 12.060214 14 C 4.293101 3.342967 2.475352 3.783669 11.382555 15 C 4.256216 3.130861 2.846657 4.758322 12.207437 16 C 4.054860 3.589379 3.370327 5.755787 13.169592 17 C 4.601576 4.104572 4.296425 6.874838 14.103262 18 C 5.305131 4.276537 4.780410 7.150649 14.142246 19 C 5.399276 3.847643 4.371348 6.362122 13.260637 20 C 4.934312 3.260836 3.457640 5.170886 12.294461 21 C 5.732988 4.551739 3.767674 2.385389 9.941579 22 C 6.704695 5.774240 4.817544 1.340558 8.906368 23 C 8.427252 7.894172 6.750273 2.312536 7.769504 24 C 8.832883 7.943724 6.951697 1.346791 6.864456 25 C 10.249403 9.241348 8.308822 2.433896 5.398964 26 C 11.250168 10.406430 9.388735 3.718678 4.835626 27 C 12.568030 11.625385 10.656211 4.858215 3.513424 28 C 12.982002 11.817807 10.972243 5.063585 2.593834 29 C 12.128850 10.808239 10.066469 4.209894 3.518582 30 C 10.760087 9.489711 8.717357 2.825573 4.839934 31 C 14.381601 13.163529 12.350161 6.457100 1.168430 32 H 2.149945 2.098934 3.124589 8.874558 16.342658 33 H 2.150172 3.248493 2.139575 6.612731 14.035607 34 H 3.886565 3.996421 3.502500 5.925806 13.360095 35 H 6.071617 5.138771 5.766637 8.122338 14.924573 36 H 6.253420 4.724086 4.211791 2.557279 9.734065 37 H 9.149167 8.791240 7.589487 3.350446 7.700357 38 H 11.092409 10.461482 9.351397 4.076924 5.639563 39 H 13.369957 12.531909 11.511792 5.826315 3.489819 40 H 12.630861 11.160018 10.529026 4.850008 3.497789 41 H 10.159728 8.743150 8.081348 2.452686 5.664637 42 H 4.221187 2.498789 2.052210 4.714520 11.895371 43 H 4.018405 3.257245 2.082624 4.520832 11.765354 11 12 13 14 15 11 C 0.000000 12 C 2.082067 0.000000 13 C 3.458120 2.528340 0.000000 14 C 4.249067 3.247834 1.548839 0.000000 15 C 3.933008 3.612521 2.529151 1.562745 0.000000 16 C 3.944963 3.664552 3.508373 2.561151 1.396142 17 C 4.272477 4.570905 4.634383 3.837235 2.406813 18 C 4.628113 5.341213 5.024937 4.369344 2.809560 19 C 4.561710 5.244736 4.351380 3.824196 2.385000 20 C 4.231613 4.479769 3.127411 2.574462 1.395302 21 C 5.604046 4.644959 2.503398 1.475403 2.481146 22 C 6.761331 5.508903 3.520044 2.569735 3.713221 23 C 8.752643 7.149603 5.534326 4.742356 5.975861 24 C 8.948928 7.586113 5.609187 4.796807 5.889354 25 C 10.303155 9.006954 6.926857 6.159002 7.163724 26 C 11.415579 9.975098 8.036450 7.297726 8.377266 27 C 12.678513 11.298383 9.275687 8.556315 9.575996 28 C 12.948332 11.749974 9.556759 8.845992 9.735784 29 C 11.982095 10.943772 8.646638 7.934840 8.715344 30 C 10.640911 9.573991 7.305532 6.562246 7.383465 31 C 14.316364 13.154131 10.927044 10.236149 11.086825 32 H 1.083208 3.126535 4.446073 5.195087 4.665464 33 H 3.145510 1.082904 2.863148 3.384245 4.050690 34 H 4.143538 3.426107 3.724491 2.774758 2.171124 35 H 5.351475 6.262296 6.090058 5.457509 3.896394 36 H 5.894750 5.277395 2.967211 2.196876 2.702254 37 H 9.582445 7.864796 6.435741 5.692999 6.946217 38 H 11.386157 9.800581 8.063694 7.340030 8.506800 39 H 13.550251 12.084335 10.152695 9.447980 10.511758 40 H 12.375912 11.491837 9.115556 8.431824 9.087327 41 H 9.931065 9.029867 6.681168 5.943732 6.636489 42 H 3.749022 3.347298 1.090910 2.182188 2.846176 43 H 4.135477 2.797060 1.096257 2.154870 3.467512 16 17 18 19 20 16 C 0.000000 17 C 1.388995 0.000000 18 C 2.432262 1.398630 0.000000 19 C 2.744482 2.358542 1.369797 0.000000 20 C 2.404045 2.756280 2.408400 1.364710 0.000000 21 C 3.619935 4.786538 5.103994 4.343214 3.045273 22 C 4.646069 5.870962 6.309197 5.632824 4.383416 23 C 6.659015 7.931544 8.548442 8.002430 6.790531 24 C 6.758653 7.935175 8.334866 7.631449 6.441726 25 C 8.072625 9.178486 9.468403 8.698829 7.562259 26 C 9.203658 10.349492 10.731078 10.021378 8.875256 27 C 10.437202 11.531987 11.829594 11.072681 9.967227 28 C 10.683008 11.683991 11.818483 10.972965 9.935009 29 C 9.728250 10.662994 10.686458 9.780442 8.782487 30 C 8.395478 9.376563 9.462607 8.579624 7.527602 31 C 12.043619 13.004819 13.082483 12.214499 11.218370 32 H 4.575040 4.594639 4.765083 4.801285 4.748884 33 H 4.042794 5.107475 6.035968 5.980411 5.116080 34 H 1.085334 2.134200 3.401808 3.827879 3.399762 35 H 3.407166 2.153950 1.090020 2.173011 3.407859 36 H 3.991237 4.942833 4.957765 3.980013 2.731846 37 H 7.533891 8.818246 9.512069 9.026874 7.825925 38 H 9.235696 10.442275 10.956187 10.333178 9.157599 39 H 11.324577 12.444995 12.801975 12.082614 10.966679 40 H 10.143727 10.985018 10.873558 9.909023 8.992623 41 H 7.712346 8.622037 8.597809 7.653349 6.639873 42 H 4.035910 4.983090 5.073869 4.154683 2.935924 43 H 4.361937 5.583637 6.075860 5.424633 4.165001 21 22 23 24 25 21 C 0.000000 22 C 1.383103 0.000000 23 C 3.807594 2.441090 0.000000 24 C 3.539346 2.230071 1.396140 0.000000 25 C 4.809359 3.602499 2.541883 1.465687 0.000000 26 C 6.033124 4.734894 3.010872 2.505715 1.402367 27 C 7.229716 5.989917 4.394839 3.774639 2.424405 28 C 7.427943 6.337684 5.215262 4.270637 2.805133 29 C 6.474296 5.543937 4.961094 3.754975 2.423188 30 C 5.108947 4.160157 3.787864 2.477737 1.402937 31 C 8.803257 7.747047 6.615280 5.696029 4.230538 32 H 6.514193 7.728432 9.785584 9.930535 11.262786 33 H 4.688146 5.303848 6.624708 7.239496 8.682576 34 H 3.919825 4.720577 6.443161 6.763457 8.139689 35 H 6.152575 7.335416 9.550199 9.306053 10.392944 36 H 1.086561 2.085664 4.472096 3.878431 4.927231 37 H 4.857490 3.507364 1.083787 2.232091 2.928170 38 H 6.214455 4.849126 2.698491 2.740010 2.165820 39 H 8.170006 6.884437 5.052674 4.654584 3.411224 40 H 6.956526 6.187068 5.910990 4.627075 3.410272 41 H 4.468437 3.760338 4.059444 2.663783 2.146991 42 H 2.697920 3.821540 5.971196 5.806658 6.996313 43 H 2.799976 3.426528 5.064695 5.292668 6.612824 26 27 28 29 30 26 C 0.000000 27 C 1.384554 0.000000 28 C 2.413647 1.403267 0.000000 29 C 2.786579 2.425166 1.403470 0.000000 30 C 2.414387 2.789089 2.415109 1.384368 0.000000 31 C 3.716366 2.451073 1.425405 2.454108 3.719166 32 H 12.409320 13.653961 13.871085 12.858445 11.532799 33 H 9.536008 10.888721 11.458314 10.762714 9.393095 34 H 9.158628 10.445864 10.829651 9.986258 8.633718 35 H 11.659441 12.722224 12.661299 11.506843 10.326435 36 H 6.260194 7.329934 7.321077 6.219139 4.920931 37 H 2.871060 4.203132 5.259750 5.293534 4.308166 38 H 1.088301 2.133910 3.393525 3.874817 3.406751 39 H 2.150983 1.087107 2.157755 3.408756 3.876171 40 H 3.873802 3.408436 2.157389 1.087252 2.150337 41 H 3.393926 3.875751 3.405421 2.151794 1.086787 42 H 8.187103 9.339719 9.473062 8.466179 7.180097 43 H 7.604167 8.863303 9.254430 8.461167 7.134269 31 32 33 34 35 31 C 0.000000 32 H 15.223955 0.000000 33 H 12.873757 4.161392 0.000000 34 H 12.216767 4.861924 3.551469 0.000000 35 H 13.890285 5.301715 6.984167 4.281507 0.000000 36 H 8.633739 6.701829 5.490930 4.531087 5.949767 37 H 6.586828 10.633882 7.231360 7.213028 10.506638 38 H 4.583078 12.413392 9.255041 9.064111 11.910336 39 H 2.670065 14.546562 11.607895 11.266357 13.699874 40 H 2.673900 13.198766 11.398621 10.501691 11.638256 41 H 4.602978 10.774575 8.960893 8.063232 9.441407 42 H 10.794015 4.593155 3.846902 4.483022 6.099199 43 H 10.629191 5.168426 2.783843 4.375374 7.148570 36 37 38 39 40 36 H 0.000000 37 H 5.553222 0.000000 38 H 6.615650 2.187876 0.000000 39 H 8.336423 4.647758 2.460814 0.000000 40 H 6.542380 6.323401 4.962007 4.303446 0.000000 41 H 4.100355 4.792138 4.299145 4.962854 2.488843 42 H 2.755241 6.932019 8.344197 10.267733 8.823106 43 H 3.428650 5.872449 7.539156 9.677175 9.017070 41 42 43 41 H 0.000000 42 H 6.456049 0.000000 43 H 6.641281 1.787329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471300 0.0569891 0.0542283 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.3492740739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1696 220. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00975 SCF Done: E(RM06L) = -1754.61635347 A.U. after 24 cycles NFock= 24 Conv=0.34D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60256 -24.53275 -24.53239 -19.02615 -14.28573 Alpha occ. eigenvalues -- -14.22112 -14.21637 -14.20128 -14.19024 -10.17391 Alpha occ. eigenvalues -- -10.15620 -10.15393 -10.14752 -10.13627 -10.13232 Alpha occ. eigenvalues -- -10.12896 -10.12810 -10.12003 -10.11704 -10.11468 Alpha occ. eigenvalues -- -10.11259 -10.10667 -10.10064 -10.09765 -10.09695 Alpha occ. eigenvalues -- -10.09320 -10.08829 -10.07988 -10.07699 -10.05895 Alpha occ. eigenvalues -- -7.95539 -5.86680 -5.86266 -5.85910 -1.20736 Alpha occ. eigenvalues -- -1.20260 -1.05074 -1.03879 -0.95553 -0.88228 Alpha occ. eigenvalues -- -0.87716 -0.85013 -0.83941 -0.81752 -0.79785 Alpha occ. eigenvalues -- -0.79271 -0.77297 -0.74059 -0.73924 -0.71681 Alpha occ. eigenvalues -- -0.71165 -0.68393 -0.63811 -0.62451 -0.59945 Alpha occ. eigenvalues -- -0.59720 -0.58426 -0.57886 -0.56620 -0.55707 Alpha occ. eigenvalues -- -0.54164 -0.53106 -0.51542 -0.50741 -0.50363 Alpha occ. eigenvalues -- -0.49259 -0.47971 -0.46662 -0.46387 -0.45708 Alpha occ. eigenvalues -- -0.44346 -0.43522 -0.42776 -0.42481 -0.41989 Alpha occ. eigenvalues -- -0.41670 -0.40900 -0.40650 -0.40167 -0.39741 Alpha occ. eigenvalues -- -0.39317 -0.39017 -0.38544 -0.38087 -0.37915 Alpha occ. eigenvalues -- -0.37167 -0.35435 -0.35195 -0.33984 -0.33813 Alpha occ. eigenvalues -- -0.33610 -0.33486 -0.32783 -0.32083 -0.31204 Alpha occ. eigenvalues -- -0.30646 -0.29605 -0.29292 -0.28230 -0.27467 Alpha occ. eigenvalues -- -0.27091 -0.25779 -0.25528 -0.25006 -0.24189 Alpha occ. eigenvalues -- -0.23697 -0.21594 -0.17739 Alpha virt. eigenvalues -- -0.16653 -0.09633 -0.05114 -0.04206 -0.03120 Alpha virt. eigenvalues -- -0.02431 -0.01628 -0.01296 -0.00222 0.00722 Alpha virt. eigenvalues -- 0.01782 0.04857 0.07008 0.07155 0.08451 Alpha virt. eigenvalues -- 0.08809 0.10231 0.10625 0.10843 0.11826 Alpha virt. eigenvalues -- 0.12950 0.13135 0.13348 0.13664 0.14311 Alpha virt. eigenvalues -- 0.14783 0.15556 0.15615 0.16642 0.16893 Alpha virt. eigenvalues -- 0.17833 0.18365 0.19148 0.19722 0.20505 Alpha virt. eigenvalues -- 0.21333 0.21740 0.22992 0.23916 0.24069 Alpha virt. eigenvalues -- 0.25285 0.27167 0.27695 0.28135 0.28415 Alpha virt. eigenvalues -- 0.30532 0.31256 0.32111 0.33755 0.34439 Alpha virt. eigenvalues -- 0.35441 0.36547 0.37155 0.38242 0.38737 Alpha virt. eigenvalues -- 0.39104 0.39932 0.42779 0.44090 0.44841 Alpha virt. eigenvalues -- 0.46035 0.47196 0.47739 0.48618 0.48832 Alpha virt. eigenvalues -- 0.49273 0.50313 0.51009 0.51767 0.52031 Alpha virt. eigenvalues -- 0.52777 0.52980 0.53380 0.53667 0.54163 Alpha virt. eigenvalues -- 0.54617 0.55122 0.55424 0.56386 0.56746 Alpha virt. eigenvalues -- 0.57254 0.57701 0.57801 0.58405 0.58987 Alpha virt. eigenvalues -- 0.59188 0.59551 0.60274 0.60703 0.61163 Alpha virt. eigenvalues -- 0.62130 0.62686 0.63281 0.63961 0.64364 Alpha virt. eigenvalues -- 0.64640 0.64794 0.65334 0.65665 0.66089 Alpha virt. eigenvalues -- 0.69099 0.69244 0.69472 0.69756 0.70981 Alpha virt. eigenvalues -- 0.71011 0.71367 0.72406 0.73613 0.74123 Alpha virt. eigenvalues -- 0.74488 0.75239 0.75489 0.76040 0.76415 Alpha virt. eigenvalues -- 0.77017 0.77395 0.77848 0.77871 0.79239 Alpha virt. eigenvalues -- 0.79973 0.80754 0.81109 0.81326 0.82243 Alpha virt. eigenvalues -- 0.82571 0.82760 0.83644 0.84198 0.84620 Alpha virt. eigenvalues -- 0.85009 0.85599 0.86353 0.86691 0.86847 Alpha virt. eigenvalues -- 0.87718 0.88745 0.89359 0.89584 0.91086 Alpha virt. eigenvalues -- 0.91398 0.91748 0.92385 0.94089 0.95217 Alpha virt. eigenvalues -- 0.96602 0.97116 0.98450 0.99027 1.00439 Alpha virt. eigenvalues -- 1.01122 1.02201 1.03582 1.04409 1.05902 Alpha virt. eigenvalues -- 1.07018 1.08165 1.09573 1.10287 1.12438 Alpha virt. eigenvalues -- 1.12721 1.14399 1.15251 1.16167 1.17001 Alpha virt. eigenvalues -- 1.18634 1.19457 1.19680 1.20326 1.21164 Alpha virt. eigenvalues -- 1.21606 1.22875 1.23235 1.24040 1.25804 Alpha virt. eigenvalues -- 1.26611 1.27322 1.28109 1.28310 1.29607 Alpha virt. eigenvalues -- 1.30288 1.31717 1.32685 1.32783 1.33271 Alpha virt. eigenvalues -- 1.33306 1.33728 1.35427 1.35643 1.36217 Alpha virt. eigenvalues -- 1.36788 1.37722 1.39088 1.39665 1.39901 Alpha virt. eigenvalues -- 1.40848 1.43305 1.43935 1.44759 1.45033 Alpha virt. eigenvalues -- 1.46706 1.47098 1.47481 1.48860 1.49756 Alpha virt. eigenvalues -- 1.50502 1.51456 1.53246 1.53640 1.55703 Alpha virt. eigenvalues -- 1.56623 1.58159 1.60701 1.61549 1.63293 Alpha virt. eigenvalues -- 1.65851 1.66987 1.68158 1.68261 1.70929 Alpha virt. eigenvalues -- 1.71553 1.72598 1.74017 1.74692 1.74882 Alpha virt. eigenvalues -- 1.75229 1.76913 1.77685 1.78147 1.78975 Alpha virt. eigenvalues -- 1.79482 1.80969 1.81510 1.82304 1.82963 Alpha virt. eigenvalues -- 1.83577 1.85414 1.85541 1.85646 1.86675 Alpha virt. eigenvalues -- 1.87487 1.88016 1.89177 1.90248 1.90655 Alpha virt. eigenvalues -- 1.91228 1.91334 1.91831 1.92995 1.93711 Alpha virt. eigenvalues -- 1.94688 1.95853 1.96158 1.96365 1.97008 Alpha virt. eigenvalues -- 1.99253 1.99476 2.00855 2.01047 2.01581 Alpha virt. eigenvalues -- 2.02946 2.04527 2.04611 2.04967 2.06406 Alpha virt. eigenvalues -- 2.07074 2.07419 2.08831 2.10226 2.10742 Alpha virt. eigenvalues -- 2.11646 2.13247 2.14008 2.15372 2.16361 Alpha virt. eigenvalues -- 2.17671 2.19876 2.21977 2.23071 2.23488 Alpha virt. eigenvalues -- 2.24455 2.25634 2.25796 2.27572 2.28158 Alpha virt. eigenvalues -- 2.28937 2.30004 2.30748 2.31386 2.31949 Alpha virt. eigenvalues -- 2.32633 2.33316 2.35313 2.36822 2.37480 Alpha virt. eigenvalues -- 2.38476 2.38808 2.40148 2.40280 2.40617 Alpha virt. eigenvalues -- 2.41289 2.44617 2.45178 2.46090 2.46824 Alpha virt. eigenvalues -- 2.47993 2.48574 2.48840 2.49663 2.51268 Alpha virt. eigenvalues -- 2.52139 2.53164 2.53992 2.54544 2.55328 Alpha virt. eigenvalues -- 2.56660 2.57512 2.57841 2.60997 2.61357 Alpha virt. eigenvalues -- 2.61652 2.62848 2.63448 2.64141 2.64764 Alpha virt. eigenvalues -- 2.65411 2.65867 2.66009 2.67704 2.68507 Alpha virt. eigenvalues -- 2.69605 2.69811 2.71389 2.72752 2.73553 Alpha virt. eigenvalues -- 2.74232 2.77252 2.78783 2.80905 2.81686 Alpha virt. eigenvalues -- 2.83031 2.83291 2.85224 2.85614 2.87059 Alpha virt. eigenvalues -- 2.88297 2.91063 2.92736 2.93760 2.96480 Alpha virt. eigenvalues -- 2.97720 2.99555 3.01525 3.03020 3.07695 Alpha virt. eigenvalues -- 3.10382 3.10616 3.11185 3.12497 3.17251 Alpha virt. eigenvalues -- 3.18978 3.21274 3.21873 3.24374 3.26768 Alpha virt. eigenvalues -- 3.30211 3.30346 3.35112 3.38159 3.39941 Alpha virt. eigenvalues -- 3.44656 3.44999 3.45906 3.47538 3.48516 Alpha virt. eigenvalues -- 3.48886 3.53800 3.54811 3.56578 3.70750 Alpha virt. eigenvalues -- 3.85411 3.89666 4.01530 4.12053 4.12860 Alpha virt. eigenvalues -- 4.13745 4.17140 4.18598 4.20466 4.22458 Alpha virt. eigenvalues -- 4.23487 4.25996 4.26651 4.29722 4.33108 Alpha virt. eigenvalues -- 4.36692 4.39866 4.42124 4.46130 4.49887 Alpha virt. eigenvalues -- 4.50733 4.51230 4.55619 4.61207 4.71325 Alpha virt. eigenvalues -- 4.73932 4.78899 4.87718 4.99520 5.28948 Alpha virt. eigenvalues -- 5.60584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.296214 -0.000000 -0.000003 0.018012 -0.003676 0.000000 2 F -0.000000 9.150529 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.176224 0.000010 0.000002 -0.000000 4 O 0.018012 0.000000 0.000010 8.257412 0.285448 -0.000062 5 H -0.003676 0.000001 0.000002 0.285448 0.371657 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.792207 7 N -0.000000 0.000000 -0.000073 0.000113 -0.000000 -0.068315 8 N -0.000035 0.000000 -0.000404 -0.000638 -0.000182 -0.082312 9 N -0.069741 -0.000000 -0.000005 0.000222 -0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000005 0.000012 0.000001 0.000002 0.442865 12 C 0.000007 -0.000000 -0.000010 0.003421 -0.000269 0.501287 13 C -0.000387 0.000000 -0.001107 -0.068740 0.007952 0.005599 14 C -0.001018 -0.000021 -0.002215 0.183082 -0.017612 -0.000030 15 C 0.000619 0.003792 -0.055899 -0.036504 -0.004854 -0.000092 16 C 0.000015 -0.035626 0.002282 -0.001932 0.001717 -0.000415 17 C -0.000004 0.246957 0.000050 0.000936 0.000029 -0.000048 18 C 0.000000 -0.039437 0.002069 -0.000004 -0.000026 -0.000001 19 C -0.000001 0.004161 -0.036982 -0.000110 0.000023 0.000005 20 C -0.000042 0.000068 0.230271 0.002211 0.000251 0.000021 21 C -0.070650 0.000000 -0.000994 -0.050936 -0.004337 -0.000001 22 C 0.245514 0.000000 0.000749 -0.006787 0.001262 0.000000 23 C 0.297891 0.000000 0.000000 0.000560 -0.000120 0.000000 24 C -0.075252 0.000000 -0.000000 0.000023 -0.000001 -0.000000 25 C 0.001537 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000105 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.039691 33 H 0.000028 0.000000 0.000000 0.002829 -0.000099 -0.027770 34 H -0.000002 -0.000963 -0.000016 0.009050 -0.001648 0.000065 35 H -0.000000 -0.000100 -0.000010 -0.000000 0.000000 0.000000 36 H 0.004030 -0.000000 0.013845 0.002622 0.000024 -0.000000 37 H -0.027324 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000010 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000067 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000005 -0.000000 0.008868 0.002716 -0.000187 -0.000180 43 H 0.000665 -0.000000 0.000123 -0.001601 -0.000182 0.000070 7 8 9 10 11 12 1 S -0.000000 -0.000035 -0.069741 -0.000000 -0.000000 0.000007 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000000 3 F -0.000073 -0.000404 -0.000005 0.000000 0.000012 -0.000010 4 O 0.000113 -0.000638 0.000222 0.000000 0.000001 0.003421 5 H -0.000000 -0.000182 -0.000004 0.000000 0.000002 -0.000269 6 N -0.068315 -0.082312 -0.000000 0.000000 0.442865 0.501287 7 N 6.832721 0.266767 -0.000000 0.000000 0.458939 -0.102543 8 N 0.266767 6.763952 0.000000 0.000000 -0.119615 0.372788 9 N -0.000000 0.000000 6.972915 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.737717 0.000000 0.000000 11 C 0.458939 -0.119615 0.000000 0.000000 4.738416 -0.129507 12 C -0.102543 0.372788 -0.000000 0.000000 -0.129507 4.729310 13 C -0.047727 0.224007 -0.000013 -0.000000 0.009131 -0.038336 14 C -0.002045 -0.043189 0.002289 -0.000000 -0.000021 -0.002393 15 C 0.000034 -0.011857 -0.000061 -0.000000 0.000251 0.000231 16 C -0.001155 0.003702 0.000000 0.000000 0.000156 0.002088 17 C 0.000217 -0.000209 -0.000000 0.000000 0.000479 -0.000026 18 C -0.000169 0.000069 0.000000 0.000000 0.000064 0.000001 19 C 0.000137 -0.000326 -0.000000 0.000000 0.000011 -0.000032 20 C 0.002817 -0.001343 -0.000010 0.000000 -0.000075 0.000011 21 C -0.000116 0.004379 -0.050167 0.000000 -0.000004 0.000258 22 C -0.000001 0.000003 0.368671 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114649 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454526 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061570 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004415 -0.000095 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 0.000245 -0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091382 0.000000 0.000000 29 C -0.000000 0.000000 0.000553 0.000348 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008966 -0.000093 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.879296 0.000000 0.000000 32 H -0.046373 0.005023 -0.000000 0.000000 0.404303 0.006174 33 H 0.002754 -0.040033 -0.000000 0.000000 0.005888 0.390105 34 H -0.000051 0.000094 0.000000 0.000000 -0.000028 0.000658 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000005 -0.000009 0.000764 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003458 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000009 -0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000715 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000692 -0.000000 0.000000 41 H -0.000000 0.000000 0.013956 -0.000000 0.000000 0.000000 42 H 0.003159 -0.031556 0.000002 0.000000 -0.000114 0.003523 43 H 0.002554 -0.035681 -0.000019 0.000000 -0.000255 -0.001329 13 14 15 16 17 18 1 S -0.000387 -0.001018 0.000619 0.000015 -0.000004 0.000000 2 F 0.000000 -0.000021 0.003792 -0.035626 0.246957 -0.039437 3 F -0.001107 -0.002215 -0.055899 0.002282 0.000050 0.002069 4 O -0.068740 0.183082 -0.036504 -0.001932 0.000936 -0.000004 5 H 0.007952 -0.017612 -0.004854 0.001717 0.000029 -0.000026 6 N 0.005599 -0.000030 -0.000092 -0.000415 -0.000048 -0.000001 7 N -0.047727 -0.002045 0.000034 -0.001155 0.000217 -0.000169 8 N 0.224007 -0.043189 -0.011857 0.003702 -0.000209 0.000069 9 N -0.000013 0.002289 -0.000061 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009131 -0.000021 0.000251 0.000156 0.000479 0.000064 12 C -0.038336 -0.002393 0.000231 0.002088 -0.000026 0.000001 13 C 5.038491 0.334907 -0.076261 -0.007235 0.000041 -0.000074 14 C 0.334907 4.890957 0.257960 -0.041598 0.003276 -0.000335 15 C -0.076261 0.257960 5.232763 0.437443 -0.033638 -0.015693 16 C -0.007235 -0.041598 0.437443 5.199478 0.498675 -0.082491 17 C 0.000041 0.003276 -0.033638 0.498675 4.483163 0.501116 18 C -0.000074 -0.000335 -0.015693 -0.082491 0.501116 5.093994 19 C 0.001038 0.007309 -0.064439 -0.056977 -0.031697 0.473701 20 C 0.000261 -0.045739 0.491900 -0.042215 -0.020086 -0.059191 21 C -0.071489 0.377916 -0.063777 0.002532 0.000101 -0.000114 22 C -0.001538 -0.032113 0.001845 0.000076 -0.000000 -0.000001 23 C -0.000002 0.000037 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000134 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000125 0.000001 -0.000006 -0.000001 0.000005 0.000011 33 H 0.002061 -0.000146 0.000079 0.000024 -0.000001 0.000000 34 H -0.000650 -0.007207 -0.039541 0.364066 -0.019722 0.004884 35 H 0.000001 0.000012 0.000611 0.003822 -0.041476 0.366904 36 H -0.000518 -0.025063 -0.006798 -0.000191 0.000001 -0.000010 37 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.383981 -0.032031 -0.005403 0.000083 0.000011 -0.000007 43 H 0.390505 -0.039156 0.005307 0.000026 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000042 -0.070650 0.245514 0.297891 -0.075252 2 F 0.004161 0.000068 0.000000 0.000000 0.000000 0.000000 3 F -0.036982 0.230271 -0.000994 0.000749 0.000000 -0.000000 4 O -0.000110 0.002211 -0.050936 -0.006787 0.000560 0.000023 5 H 0.000023 0.000251 -0.004337 0.001262 -0.000120 -0.000001 6 N 0.000005 0.000021 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000137 0.002817 -0.000116 -0.000001 -0.000000 -0.000000 8 N -0.000326 -0.001343 0.004379 0.000003 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.050167 0.368671 -0.114649 0.454526 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000011 -0.000075 -0.000004 -0.000000 0.000000 -0.000000 12 C -0.000032 0.000011 0.000258 -0.000002 -0.000000 0.000000 13 C 0.001038 0.000261 -0.071489 -0.001538 -0.000002 0.000004 14 C 0.007309 -0.045739 0.377916 -0.032113 0.000037 -0.000134 15 C -0.064439 0.491900 -0.063777 0.001845 0.000005 0.000002 16 C -0.056977 -0.042215 0.002532 0.000076 -0.000000 -0.000000 17 C -0.031697 -0.020086 0.000101 -0.000000 -0.000000 0.000000 18 C 0.473701 -0.059191 -0.000114 -0.000001 -0.000000 -0.000000 19 C 5.360264 0.552006 0.001040 -0.000005 0.000000 0.000000 20 C 0.552006 4.523830 -0.003405 0.000143 -0.000000 0.000000 21 C 0.001040 -0.003405 5.217892 0.475842 0.004510 0.003575 22 C -0.000005 0.000143 0.475842 5.005191 -0.048809 -0.072579 23 C 0.000000 -0.000000 0.004510 -0.048809 5.500980 0.444147 24 C 0.000000 0.000000 0.003575 -0.072579 0.444147 4.650587 25 C 0.000000 0.000000 -0.000209 0.009834 -0.064451 0.375630 26 C -0.000000 0.000000 0.000004 -0.000065 -0.015266 -0.043102 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000130 0.005954 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000207 29 C 0.000000 -0.000000 -0.000000 -0.000010 -0.000212 0.006245 30 C -0.000000 -0.000000 -0.000010 0.000057 0.010131 -0.044706 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 32 H 0.000003 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000027 -0.000000 0.000000 0.000000 34 H 0.000173 0.002548 0.000415 -0.000011 -0.000000 -0.000000 35 H -0.026654 0.001757 0.000001 -0.000000 0.000000 0.000000 36 H 0.000142 -0.000052 0.358797 -0.030501 0.000048 0.000345 37 H 0.000000 0.000000 -0.000073 0.002730 0.362709 -0.008966 38 H -0.000000 0.000000 0.000000 -0.000001 0.003623 -0.008000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000142 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000128 41 H -0.000000 -0.000000 -0.000020 -0.000277 0.000497 -0.009044 42 H 0.000066 0.000557 -0.001363 0.000257 0.000000 0.000000 43 H -0.000001 0.000027 -0.002768 0.001088 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001537 0.000129 0.000001 -0.000001 0.000013 0.000105 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.061570 0.004415 -0.000124 0.000002 0.000553 -0.008966 10 N 0.000009 -0.000095 0.000245 -0.091382 0.000348 -0.000093 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000209 0.000004 -0.000000 -0.000000 -0.000000 -0.000010 22 C 0.009834 -0.000065 0.000003 0.000000 -0.000010 0.000057 23 C -0.064451 -0.015266 0.000130 -0.000001 -0.000212 0.010131 24 C 0.375630 -0.043102 0.005954 0.000207 0.006245 -0.044706 25 C 4.793236 0.536844 -0.034193 -0.016777 -0.038003 0.503787 26 C 0.536844 4.956310 0.513847 -0.045574 -0.044437 -0.060917 27 C -0.034193 0.513847 4.886008 0.527901 -0.032783 -0.043625 28 C -0.016777 -0.045574 0.527901 4.880471 0.523441 -0.044071 29 C -0.038003 -0.044437 -0.032783 0.523441 4.910061 0.496643 30 C 0.503787 -0.060917 -0.043625 -0.044071 0.496643 4.978327 31 C 0.000622 0.004677 -0.039682 0.269938 -0.039747 0.004174 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.003276 0.001509 0.000077 -0.000000 0.000001 -0.000169 38 H -0.034717 0.371273 -0.025622 0.002332 0.000542 0.003674 39 H 0.001400 -0.023822 0.375765 -0.035869 0.003172 0.000505 40 H 0.001547 0.000430 0.003283 -0.036629 0.376205 -0.024059 41 H -0.036258 0.003603 0.000458 0.002418 -0.029861 0.375683 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000028 -0.000002 -0.000000 0.004030 2 F 0.000000 -0.000000 0.000000 -0.000963 -0.000100 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013845 4 O 0.000000 0.000000 0.002829 0.009050 -0.000000 0.002622 5 H 0.000000 0.000000 -0.000099 -0.001648 0.000000 0.000024 6 N 0.000000 -0.039691 -0.027770 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046373 0.002754 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005023 -0.040033 0.000094 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000764 10 N 0.879296 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404303 0.005888 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006174 0.390105 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002061 -0.000650 0.000001 -0.000518 14 C 0.000000 0.000001 -0.000146 -0.007207 0.000012 -0.025063 15 C -0.000000 -0.000006 0.000079 -0.039541 0.000611 -0.006798 16 C 0.000000 -0.000001 0.000024 0.364066 0.003822 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019722 -0.041476 0.000001 18 C 0.000000 0.000011 0.000000 0.004884 0.366904 -0.000010 19 C -0.000000 0.000003 0.000000 0.000173 -0.026654 0.000142 20 C 0.000000 0.000001 -0.000004 0.002548 0.001757 -0.000052 21 C -0.000000 -0.000000 0.000027 0.000415 0.000001 0.358797 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030501 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000345 25 C 0.000622 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004677 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039682 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269938 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039747 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004174 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.649159 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.497768 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.462035 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.524268 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.526698 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477948 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003416 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003621 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000144 -0.000000 -0.000000 0.000000 -0.000000 0.000065 42 H 0.000000 -0.000019 -0.000100 -0.000004 -0.000000 -0.000001 43 H 0.000000 0.000005 0.000524 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027324 0.000010 -0.000000 -0.000000 0.000067 -0.000005 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.008868 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002716 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000187 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003159 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031556 9 N 0.003458 -0.000009 0.000001 -0.000004 0.013956 0.000002 10 N 0.000000 -0.000000 0.000715 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003523 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.383981 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032031 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005403 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000083 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000066 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000557 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001363 22 C 0.002730 -0.000001 -0.000000 0.000000 -0.000277 0.000257 23 C 0.362709 0.003623 0.000003 0.000002 0.000497 0.000000 24 C -0.008966 -0.008000 -0.000142 -0.000128 -0.009044 0.000000 25 C -0.003276 -0.034717 0.001400 0.001547 -0.036258 0.000000 26 C 0.001509 0.371273 -0.023822 0.000430 0.003603 0.000000 27 C 0.000077 -0.025622 0.375765 0.003283 0.000458 -0.000000 28 C -0.000000 0.002332 -0.035869 -0.036629 0.002418 0.000000 29 C 0.000001 0.000542 0.003172 0.376205 -0.029861 -0.000000 30 C -0.000169 0.003674 0.000505 -0.024059 0.375683 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003621 -0.000144 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 -0.000001 37 H 0.437219 0.000626 0.000001 0.000000 -0.000005 0.000000 38 H 0.000626 0.524753 -0.003638 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003638 0.494665 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.496817 -0.003450 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003450 0.503679 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493551 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017986 43 1 S 0.000665 2 F -0.000000 3 F 0.000123 4 O -0.001601 5 H -0.000182 6 N 0.000070 7 N 0.002554 8 N -0.035681 9 N -0.000019 10 N 0.000000 11 C -0.000255 12 C -0.001329 13 C 0.390505 14 C -0.039156 15 C 0.005307 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002768 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000011 35 H -0.000000 36 H 0.000102 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017986 43 H 0.506054 Mulliken charges: 1 1 S 0.383281 2 F -0.329356 3 F -0.336787 4 O -0.601356 5 H 0.364827 6 N -0.523207 7 N -0.301636 8 N -0.273395 9 N -0.516431 10 N -0.527452 11 C 0.189105 12 C 0.264594 13 C -0.083775 14 C 0.234320 15 C -0.018017 16 C -0.246346 17 C 0.411851 18 C -0.245260 19 C -0.182855 20 C 0.363479 21 C -0.126856 22 C 0.079434 23 C -0.381760 24 C 0.320819 25 C 0.065015 26 C -0.159762 27 C -0.137641 28 C 0.063596 29 C -0.132170 30 C -0.146466 31 C 0.278919 32 H 0.173015 33 H 0.201855 34 H 0.163754 35 H 0.168572 36 H 0.204458 37 H 0.231484 38 H 0.165447 39 H 0.190783 40 H 0.189034 41 H 0.178758 42 H 0.192183 43 H 0.191944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.383281 2 F -0.329356 3 F -0.336787 4 O -0.236529 6 N -0.523207 7 N -0.301636 8 N -0.273395 9 N -0.516431 10 N -0.527452 11 C 0.362120 12 C 0.466449 13 C 0.300352 14 C 0.234320 15 C -0.018017 16 C -0.082592 17 C 0.411851 18 C -0.076688 19 C -0.182855 20 C 0.363479 21 C 0.077602 22 C 0.079434 23 C -0.150276 24 C 0.320819 25 C 0.065015 26 C 0.005685 27 C 0.053142 28 C 0.063596 29 C 0.056865 30 C 0.032292 31 C 0.278919 Electronic spatial extent (au): = 102104.2802 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -8.4173 Z= 4.6860 Tot= 9.6341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9096 YY= -300.2848 ZZ= -206.4088 XY= -10.9690 XZ= 35.1912 YZ= -44.9699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.6248 YY= -70.7504 ZZ= 23.1256 XY= -10.9690 XZ= 35.1912 YZ= -44.9699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.9904 YYY= -5451.5276 ZZZ= -5510.1172 XYY= -550.6369 XXY= -1398.9647 XXZ= -1152.2925 XZZ= 33.6051 YZZ= -2479.0052 YYZ= -2077.2702 XYZ= 168.5807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.4753 YYYY= -78514.2703 ZZZZ= -116610.4595 XXXY= -8410.7990 XXXZ= -5557.0276 YYYX= -10429.8101 YYYZ= -37943.2256 ZZZX= -1402.6061 ZZZY= -54414.8312 XXYY= -12371.4631 XXZZ= -12457.3516 YYZZ= -37027.9013 XXYZ= -9009.3844 YYXZ= -1224.6663 ZZXY= -330.3967 N-N= 2.810349274074D+03 E-N=-9.728357873522D+03 KE= 1.743350125577D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.001409203 0.001861814 0.004109980 2 9 -0.001477553 -0.002735044 -0.002940013 3 9 0.002326352 0.002597646 0.002487340 4 8 -0.003657472 0.002123551 -0.000099055 5 1 0.003894524 -0.000662482 -0.000130849 6 7 0.000189598 0.001450290 -0.002382596 7 7 0.000415577 -0.002120555 -0.000351940 8 7 -0.000691804 -0.001656211 -0.001991865 9 7 -0.000284880 0.000758619 0.001343162 10 7 -0.000247152 0.000389893 0.000926649 11 6 0.000837172 0.002424666 -0.004373640 12 6 -0.001018918 -0.001186304 0.006434184 13 6 0.001641476 0.000683838 0.004415603 14 6 -0.001534720 -0.004733731 -0.001002852 15 6 0.001826557 0.000656471 0.002273453 16 6 0.000729706 -0.002318653 -0.001372736 17 6 0.000895052 0.003394583 0.003170705 18 6 -0.001733628 -0.004641554 -0.001008666 19 6 0.002692517 0.011644604 0.002081502 20 6 -0.005429256 -0.007928027 -0.005959882 21 6 0.000348201 0.001538826 0.001606279 22 6 0.000409824 -0.003205052 -0.001242667 23 6 0.001471850 -0.003898537 -0.003968878 24 6 -0.000304446 0.003781928 -0.000575931 25 6 -0.000255646 0.000301343 0.000654461 26 6 0.000505012 -0.003122622 -0.000491433 27 6 -0.000336031 -0.001625662 0.002415586 28 6 0.000266064 -0.000583338 -0.000900330 29 6 -0.000462243 0.003476432 0.000238142 30 6 0.000097042 0.001068176 -0.000989354 31 6 0.000476527 -0.000610298 -0.001853653 32 1 -0.000078507 -0.000488245 0.000985737 33 1 0.000235022 0.001833368 -0.000319191 34 1 -0.000473237 0.001369745 0.000966625 35 1 0.000707238 -0.000536242 0.000432382 36 1 0.000286921 -0.001052536 -0.000167393 37 1 0.000271940 0.001044192 -0.001194670 38 1 -0.000384497 0.001997634 0.000623479 39 1 0.000284354 0.000697074 -0.001714290 40 1 0.000333384 -0.001534606 -0.000691638 41 1 -0.000344066 -0.000465564 0.001741221 42 1 -0.000199224 -0.001533015 0.000158698 43 1 -0.000819429 0.001543583 -0.001341661 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644604 RMS 0.002348946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006893453 RMS 0.001231359 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-1.24675003D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03551962 RMS(Int)= 0.00031789 Iteration 2 RMS(Cart)= 0.00059341 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00180 0.00000 -0.00682 -0.00682 3.38271 R2 3.21401 -0.00467 0.00000 -0.01316 -0.01317 3.20084 R3 2.53881 0.00421 0.00000 0.00744 0.00744 2.54625 R4 2.57162 0.00425 0.00000 0.00803 0.00803 2.57965 R5 1.83514 -0.00374 0.00000 -0.00701 -0.00701 1.82812 R6 2.68801 -0.00146 0.00000 -0.00346 -0.00346 2.68455 R7 2.57122 0.00025 0.00000 0.00091 0.00091 2.57213 R8 2.49092 0.00444 0.00000 0.00727 0.00727 2.49819 R9 2.57491 0.00113 0.00000 0.00173 0.00174 2.57665 R10 2.50203 0.00041 0.00000 0.00074 0.00074 2.50277 R11 2.55822 -0.00282 0.00000 -0.00549 -0.00549 2.55273 R12 2.72082 0.00182 0.00000 0.00459 0.00459 2.72541 R13 2.53329 0.00087 0.00000 0.00160 0.00161 2.53489 R14 2.54507 -0.00160 0.00000 -0.00277 -0.00276 2.54230 R15 2.20801 0.00103 0.00000 0.00084 0.00084 2.20886 R16 2.04697 -0.00110 0.00000 -0.00307 -0.00307 2.04389 R17 2.04639 -0.00177 0.00000 -0.00495 -0.00495 2.04144 R18 2.92688 0.00038 0.00000 0.00136 0.00136 2.92824 R19 2.06152 -0.00147 0.00000 -0.00423 -0.00423 2.05729 R20 2.07163 -0.00218 0.00000 -0.00637 -0.00637 2.06525 R21 2.95316 0.00062 0.00000 0.00233 0.00233 2.95549 R22 2.78811 -0.00004 0.00000 -0.00010 -0.00010 2.78800 R23 2.63833 -0.00075 0.00000 -0.00191 -0.00192 2.63640 R24 2.63674 0.00071 0.00000 0.00155 0.00155 2.63829 R25 2.62482 -0.00025 0.00000 -0.00082 -0.00084 2.62398 R26 2.05098 -0.00137 0.00000 -0.00386 -0.00386 2.04712 R27 2.64303 0.00050 0.00000 0.00107 0.00107 2.64410 R28 2.58854 0.00461 0.00000 0.00929 0.00931 2.59785 R29 2.05984 -0.00093 0.00000 -0.00265 -0.00265 2.05719 R30 2.57893 0.00176 0.00000 0.00366 0.00367 2.58260 R31 2.61369 -0.00148 0.00000 -0.00304 -0.00304 2.61064 R32 2.05330 -0.00108 0.00000 -0.00306 -0.00306 2.05025 R33 2.63832 0.00288 0.00000 0.00620 0.00620 2.64453 R34 2.04806 -0.00156 0.00000 -0.00437 -0.00437 2.04369 R35 2.76975 -0.00003 0.00000 -0.00009 -0.00009 2.76966 R36 2.65009 0.00049 0.00000 0.00109 0.00109 2.65117 R37 2.65117 0.00087 0.00000 0.00191 0.00190 2.65307 R38 2.61643 -0.00054 0.00000 -0.00110 -0.00110 2.61533 R39 2.05659 -0.00209 0.00000 -0.00596 -0.00596 2.05063 R40 2.65179 0.00056 0.00000 0.00126 0.00126 2.65305 R41 2.05433 -0.00178 0.00000 -0.00505 -0.00505 2.04929 R42 2.65217 0.00052 0.00000 0.00114 0.00114 2.65332 R43 2.69363 -0.00097 0.00000 -0.00233 -0.00233 2.69129 R44 2.61608 -0.00091 0.00000 -0.00189 -0.00189 2.61419 R45 2.05461 -0.00166 0.00000 -0.00470 -0.00470 2.04991 R46 2.05373 -0.00167 0.00000 -0.00473 -0.00473 2.04900 A1 1.54605 0.00014 0.00000 -0.00017 -0.00019 1.54586 A2 1.87845 0.00236 0.00000 0.01462 0.01462 1.89308 A3 1.78035 0.00103 0.00000 0.00620 0.00619 1.78655 A4 1.77152 0.00226 0.00000 0.00817 0.00818 1.77970 A5 1.91379 -0.00023 0.00000 -0.00160 -0.00161 1.91217 A6 2.09627 0.00186 0.00000 0.00850 0.00849 2.10476 A7 2.26261 -0.00161 0.00000 -0.00544 -0.00546 2.25715 A8 1.95764 -0.00150 0.00000 -0.00547 -0.00548 1.95216 A9 2.02695 -0.00250 0.00000 -0.01019 -0.01019 2.01676 A10 2.14359 0.00129 0.00000 0.00532 0.00532 2.14891 A11 2.11260 0.00122 0.00000 0.00487 0.00487 2.11747 A12 1.93195 -0.00055 0.00000 -0.00249 -0.00250 1.92945 A13 2.21437 0.00089 0.00000 0.00506 0.00506 2.21943 A14 2.13686 -0.00034 0.00000 -0.00257 -0.00257 2.13429 A15 1.95107 -0.00091 0.00000 -0.00368 -0.00368 1.94739 A16 1.87751 0.00054 0.00000 0.00576 0.00577 1.88328 A17 1.91409 0.00005 0.00000 -0.00279 -0.00280 1.91129 A18 1.92528 0.00038 0.00000 0.00409 0.00409 1.92937 A19 1.88291 0.00029 0.00000 -0.00050 -0.00051 1.88240 A20 1.91303 -0.00035 0.00000 -0.00300 -0.00300 1.91003 A21 1.81719 -0.00022 0.00000 -0.00108 -0.00107 1.81613 A22 1.93543 0.00008 0.00000 0.00547 0.00546 1.94090 A23 1.95086 0.00084 0.00000 0.00751 0.00750 1.95836 A24 1.89793 0.00062 0.00000 0.00089 0.00086 1.89879 A25 1.94987 -0.00114 0.00000 -0.01097 -0.01098 1.93889 A26 1.91063 -0.00018 0.00000 -0.00187 -0.00191 1.90871 A27 2.09077 -0.00076 0.00000 -0.00243 -0.00244 2.08834 A28 2.10990 0.00159 0.00000 0.00698 0.00697 2.11688 A29 2.07533 -0.00082 0.00000 -0.00381 -0.00382 2.07151 A30 2.08697 -0.00066 0.00000 -0.00435 -0.00441 2.08255 A31 2.12180 -0.00022 0.00000 -0.00072 -0.00077 2.12103 A32 2.07158 0.00092 0.00000 0.00641 0.00637 2.07795 A33 2.07308 -0.00125 0.00000 -0.00433 -0.00437 2.06872 A34 2.08829 0.00019 0.00000 0.00143 0.00140 2.08969 A35 2.12067 0.00108 0.00000 0.00357 0.00354 2.12421 A36 2.03930 0.00239 0.00000 0.01119 0.01119 2.05049 A37 2.08332 -0.00130 0.00000 -0.00602 -0.00605 2.07727 A38 2.15922 -0.00107 0.00000 -0.00457 -0.00461 2.15461 A39 2.15486 -0.00689 0.00000 -0.02622 -0.02617 2.12869 A40 2.07313 -0.00176 0.00000 -0.00716 -0.00718 2.06596 A41 2.12134 -0.00315 0.00000 -0.01271 -0.01272 2.10862 A42 2.08675 0.00492 0.00000 0.01991 0.01994 2.10669 A43 2.23435 0.00009 0.00000 0.00038 0.00037 2.23472 A44 2.04667 -0.00016 0.00000 -0.00094 -0.00095 2.04573 A45 2.00205 0.00007 0.00000 0.00047 0.00047 2.00252 A46 1.96447 0.00111 0.00000 0.00437 0.00436 1.96883 A47 2.18343 0.00015 0.00000 0.00052 0.00051 2.18394 A48 2.13406 -0.00127 0.00000 -0.00518 -0.00518 2.12888 A49 1.95067 0.00049 0.00000 0.00191 0.00189 1.95256 A50 2.10044 -0.00065 0.00000 -0.00347 -0.00347 2.09697 A51 2.23205 0.00016 0.00000 0.00152 0.00153 2.23357 A52 2.00580 -0.00024 0.00000 -0.00076 -0.00077 2.00503 A53 2.09083 0.00102 0.00000 0.00399 0.00399 2.09482 A54 2.18653 -0.00078 0.00000 -0.00319 -0.00319 2.18334 A55 2.12509 -0.00129 0.00000 -0.00522 -0.00522 2.11988 A56 2.08500 0.00046 0.00000 0.00174 0.00174 2.08674 A57 2.07309 0.00084 0.00000 0.00348 0.00348 2.07657 A58 2.11007 -0.00056 0.00000 -0.00227 -0.00227 2.10780 A59 2.09953 0.00065 0.00000 0.00343 0.00343 2.10296 A60 2.07359 -0.00009 0.00000 -0.00117 -0.00117 2.07242 A61 2.09340 -0.00064 0.00000 -0.00259 -0.00259 2.09080 A62 2.10315 -0.00027 0.00000 -0.00237 -0.00237 2.10078 A63 2.08663 0.00091 0.00000 0.00497 0.00497 2.09160 A64 2.08653 0.00146 0.00000 0.00605 0.00605 2.09257 A65 2.09630 -0.00054 0.00000 -0.00226 -0.00226 2.09404 A66 2.10036 -0.00092 0.00000 -0.00379 -0.00379 2.09657 A67 2.09547 -0.00105 0.00000 -0.00456 -0.00456 2.09092 A68 2.08555 0.00099 0.00000 0.00518 0.00518 2.09073 A69 2.10216 0.00006 0.00000 -0.00062 -0.00062 2.10154 A70 2.10781 -0.00005 0.00000 -0.00010 -0.00010 2.10771 A71 2.07015 0.00081 0.00000 0.00491 0.00491 2.07506 A72 2.10522 -0.00076 0.00000 -0.00480 -0.00480 2.10042 A73 3.13989 0.00009 0.00000 0.00506 0.00506 3.14495 A74 3.14150 0.00001 0.00000 0.00058 0.00058 3.14208 D1 -0.01264 -0.00016 0.00000 -0.01036 -0.01037 -0.02301 D2 3.07643 -0.00030 0.00000 -0.01656 -0.01659 3.05984 D3 0.00398 0.00015 0.00000 0.01032 0.01031 0.01429 D4 3.13707 0.00010 0.00000 0.00560 0.00560 -3.14052 D5 -2.98737 -0.00059 0.00000 -0.00578 -0.00578 -2.99314 D6 -0.94907 0.00005 0.00000 -0.00274 -0.00276 -0.95183 D7 1.18823 0.00047 0.00000 0.00408 0.00410 1.19233 D8 0.00477 -0.00013 0.00000 -0.00375 -0.00373 0.00104 D9 3.13619 -0.00010 0.00000 -0.00380 -0.00379 3.13240 D10 -0.01520 0.00011 0.00000 0.00452 0.00453 -0.01067 D11 3.12956 0.00021 0.00000 0.00711 0.00712 3.13668 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01475 D13 -3.01711 0.00001 0.00000 -0.00761 -0.00765 -3.02476 D14 0.00720 0.00007 0.00000 0.00136 0.00135 0.00854 D15 -3.12442 0.00004 0.00000 0.00140 0.00140 -3.12302 D16 0.02103 -0.00010 0.00000 -0.00421 -0.00420 0.01684 D17 -3.12357 -0.00020 0.00000 -0.00665 -0.00662 -3.13018 D18 3.00431 0.00026 0.00000 0.00763 0.00759 3.01191 D19 -0.14028 0.00017 0.00000 0.00519 0.00517 -0.13512 D20 1.70015 0.00037 0.00000 0.01908 0.01908 1.71923 D21 -0.41598 0.00010 0.00000 0.01246 0.01246 -0.40352 D22 -2.49548 0.00018 0.00000 0.01426 0.01427 -2.48121 D23 -1.26897 0.00018 0.00000 0.00713 0.00712 -1.26185 D24 2.89809 -0.00009 0.00000 0.00051 0.00050 2.89858 D25 0.81859 -0.00001 0.00000 0.00231 0.00231 0.82090 D26 0.01800 0.00011 0.00000 0.00736 0.00735 0.02535 D27 -3.07276 0.00021 0.00000 0.01318 0.01316 -3.05960 D28 -0.01531 0.00001 0.00000 0.00071 0.00071 -0.01459 D29 3.13377 -0.00006 0.00000 -0.00446 -0.00447 3.12930 D30 1.19647 -0.00027 0.00000 -0.01824 -0.01825 1.17822 D31 -0.86776 -0.00054 0.00000 -0.02442 -0.02441 -0.89217 D32 -2.97847 -0.00000 0.00000 -0.01571 -0.01571 -2.99417 D33 -2.99848 0.00007 0.00000 -0.01064 -0.01065 -3.00912 D34 1.22048 -0.00020 0.00000 -0.01681 -0.01681 1.20367 D35 -0.89023 0.00034 0.00000 -0.00811 -0.00810 -0.89833 D36 -0.90935 0.00004 0.00000 -0.01221 -0.01222 -0.92157 D37 -2.97358 -0.00023 0.00000 -0.01838 -0.01838 -2.99196 D38 1.19889 0.00031 0.00000 -0.00968 -0.00967 1.18922 D39 -0.10129 0.00048 0.00000 0.05283 0.05283 -0.04846 D40 -3.11299 0.00043 0.00000 0.04649 0.04648 -3.06651 D41 1.88673 0.00061 0.00000 0.05499 0.05500 1.94173 D42 -1.12497 0.00055 0.00000 0.04865 0.04865 -1.07632 D43 -2.26180 -0.00052 0.00000 0.04087 0.04088 -2.22092 D44 1.00969 -0.00057 0.00000 0.03454 0.03453 1.04422 D45 0.22583 -0.00039 0.00000 -0.01049 -0.01051 0.21533 D46 -2.93210 -0.00052 0.00000 -0.01772 -0.01774 -2.94983 D47 -1.80263 0.00008 0.00000 -0.00691 -0.00688 -1.80951 D48 1.32263 -0.00004 0.00000 -0.01414 -0.01411 1.30851 D49 2.37725 0.00016 0.00000 0.00031 0.00030 2.37755 D50 -0.78068 0.00004 0.00000 -0.00692 -0.00693 -0.78761 D51 -3.03128 -0.00024 0.00000 -0.00903 -0.00903 -3.04031 D52 0.02824 0.00024 0.00000 0.01054 0.01053 0.03877 D53 -0.01701 0.00000 0.00000 -0.00202 -0.00204 -0.01905 D54 3.04251 0.00048 0.00000 0.01756 0.01752 3.06003 D55 -0.00890 0.00006 0.00000 0.00382 0.00381 -0.00510 D56 3.06647 0.00006 0.00000 0.00403 0.00401 3.07048 D57 -3.02173 -0.00000 0.00000 -0.00256 -0.00258 -3.02430 D58 0.05365 -0.00000 0.00000 -0.00234 -0.00237 0.05127 D59 -3.13461 -0.00022 0.00000 -0.00962 -0.00957 3.13900 D60 -0.04456 0.00016 0.00000 0.00545 0.00546 -0.03910 D61 0.08669 -0.00064 0.00000 -0.02831 -0.02832 0.05837 D62 -3.10644 -0.00026 0.00000 -0.01325 -0.01329 -3.11973 D63 -3.12644 0.00032 0.00000 0.01206 0.01208 -3.11436 D64 0.06886 0.00000 0.00000 0.00030 0.00032 0.06918 D65 0.06713 -0.00002 0.00000 -0.00297 -0.00296 0.06417 D66 -3.02076 -0.00034 0.00000 -0.01472 -0.01472 -3.03548 D67 -0.02965 -0.00005 0.00000 -0.00193 -0.00192 -0.03157 D68 3.05567 0.00028 0.00000 0.01037 0.01039 3.06606 D69 3.04315 0.00016 0.00000 0.00515 0.00513 3.04828 D70 -0.03034 0.00009 0.00000 0.00467 0.00466 -0.02568 D71 0.04143 -0.00016 0.00000 -0.00619 -0.00620 0.03524 D72 3.12565 -0.00025 0.00000 -0.01267 -0.01266 3.11298 D73 -3.08417 -0.00004 0.00000 0.00090 0.00089 -3.08328 D74 0.00004 -0.00013 0.00000 -0.00558 -0.00558 -0.00553 D75 0.00539 -0.00011 0.00000 -0.00876 -0.00875 -0.00337 D76 3.13902 -0.00002 0.00000 -0.00323 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00356 -0.00355 -3.13047 D78 0.00673 0.00003 0.00000 0.00197 0.00197 0.00869 D79 -3.11724 0.00007 0.00000 0.00453 0.00453 -3.11271 D80 0.02362 0.00003 0.00000 0.00258 0.00259 0.02621 D81 0.03267 -0.00002 0.00000 -0.00123 -0.00124 0.03143 D82 -3.10966 -0.00005 0.00000 -0.00318 -0.00318 -3.11283 D83 -3.14087 -0.00004 0.00000 -0.00213 -0.00213 3.14018 D84 0.00376 -0.00003 0.00000 -0.00164 -0.00164 0.00212 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00001 0.00000 0.00029 0.00029 -3.13682 D87 3.14098 0.00005 0.00000 0.00223 0.00223 -3.13997 D88 -0.00063 0.00004 0.00000 0.00176 0.00176 0.00113 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00013 -0.00013 3.14012 D91 -0.00057 -0.00000 0.00000 -0.00019 -0.00019 -0.00076 D92 -3.14101 0.00001 0.00000 0.00030 0.00030 -3.14072 D93 3.13803 -0.00001 0.00000 -0.00066 -0.00066 3.13737 D94 -0.00241 -0.00000 0.00000 -0.00018 -0.00018 -0.00259 D95 -0.00046 0.00001 0.00000 0.00044 0.00044 -0.00002 D96 -3.14126 0.00002 0.00000 0.00079 0.00079 -3.14047 D97 3.14000 -0.00000 0.00000 -0.00005 -0.00005 3.13995 D98 -0.00080 0.00001 0.00000 0.00030 0.00030 -0.00050 D99 0.00058 -0.00001 0.00000 -0.00030 -0.00030 0.00028 D100 -3.14100 0.00000 0.00000 0.00016 0.00016 -3.14085 D101 3.14138 -0.00001 0.00000 -0.00065 -0.00065 3.14074 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00019 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00022 D104 -3.14126 0.00001 0.00000 0.00039 0.00039 -3.14087 D105 -3.14128 -0.00001 0.00000 -0.00055 -0.00055 3.14135 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.006893 0.000002 NO RMS Force 0.001231 0.000001 NO Maximum Displacement 0.156240 0.000006 NO RMS Displacement 0.035730 0.000004 NO Predicted change in Energy=-6.386550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193487 5.354787 7.773019 2 9 0 -0.014044 7.356663 1.113129 3 9 0 2.891416 10.174977 4.766785 4 8 0 2.579410 5.940569 5.048958 5 1 0 1.629725 5.756392 5.055470 6 7 0 4.948358 6.170328 1.655857 7 7 0 4.799669 8.216176 2.632674 8 7 0 4.650556 7.226709 3.558881 9 7 0 1.764261 7.733735 8.783691 10 7 0 0.067401 9.098735 16.071888 11 6 0 4.980370 7.524068 1.518046 12 6 0 4.730572 6.022814 2.951407 13 6 0 4.284040 7.542292 4.917587 14 6 0 2.766227 7.344533 5.158967 15 6 0 1.975424 8.109277 4.047289 16 6 0 1.264677 7.389369 3.086589 17 6 0 0.665886 8.068051 2.033537 18 6 0 0.716812 9.462754 1.933742 19 6 0 1.450479 10.140067 2.878643 20 6 0 2.081086 9.494071 3.904687 21 6 0 2.367993 7.857924 6.483539 22 6 0 2.086146 7.135639 7.626951 23 6 0 1.830768 5.510479 9.420198 24 6 0 1.630068 6.846291 9.785861 25 6 0 1.294767 7.309285 11.135419 26 6 0 1.181235 6.413963 12.209548 27 6 0 0.865515 6.867058 13.478567 28 6 0 0.656543 8.237918 13.697909 29 6 0 0.768637 9.142584 12.629995 30 6 0 1.084400 8.678135 11.365758 31 6 0 0.332811 8.708656 15.002465 32 1 0 5.150578 8.017871 0.570942 33 1 0 4.629247 5.094537 3.494590 34 1 0 1.216382 6.307421 3.110512 35 1 0 0.149457 9.956959 1.147005 36 1 0 2.302098 8.934694 6.598976 37 1 0 1.766540 4.631952 10.047614 38 1 0 1.343092 5.351410 12.060136 39 1 0 0.780211 6.169320 14.304330 40 1 0 0.607500 10.201508 12.801551 41 1 0 1.173858 9.369014 10.534882 42 1 0 4.570179 8.574877 5.110188 43 1 0 4.821164 6.882134 5.603216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.296221 0.000000 3 F 5.723528 5.452870 0.000000 4 O 2.812932 4.921594 4.255253 0.000000 5 H 2.804316 4.561239 4.604248 0.967401 0.000000 6 N 6.758261 5.131022 5.472303 4.144615 4.768861 7 N 6.434506 5.120509 3.468827 3.993289 4.687112 8 N 5.224963 5.268499 3.639490 2.857294 3.677911 9 N 2.620131 7.883025 4.833805 4.222338 4.222277 10 N 9.349258 15.060077 11.702081 11.738364 11.617814 11 C 7.183118 5.013597 4.684587 4.554055 5.183133 12 C 5.489171 5.260210 4.890659 3.005658 3.756768 13 C 4.160418 5.742986 2.982142 2.342762 3.202161 14 C 3.334724 4.909060 2.860226 1.420604 1.955643 15 C 4.638516 3.624045 2.371462 2.464028 2.583023 16 C 5.192767 2.351753 3.637162 2.770999 2.583867 17 C 6.529703 1.347416 4.106430 4.156984 3.924899 18 C 7.290618 2.375537 3.641744 5.057631 4.931097 19 C 6.885192 3.606828 2.375415 4.860096 4.897684 20 C 5.666594 4.092784 1.365094 3.766305 3.936784 21 C 2.821153 5.896327 2.930862 2.403949 2.645914 22 C 1.790054 6.847593 4.250480 2.884016 2.953500 23 C 1.693813 8.707418 6.673587 4.455690 4.376270 24 C 2.567792 8.841938 6.153232 4.915265 4.854326 25 C 3.991678 10.107499 7.163866 6.369356 6.284064 26 C 4.672184 11.200353 8.512618 7.311159 7.198221 27 C 6.050103 12.406345 9.536338 8.651828 8.530308 28 C 6.766015 12.633408 9.408073 9.153119 9.044159 29 C 6.322010 11.680766 8.209877 8.426382 8.341535 30 C 5.018216 10.395638 7.003734 7.044948 6.975221 31 C 8.183852 13.959293 10.652028 10.572692 10.456604 32 H 8.228385 5.234930 5.230872 5.565853 6.133652 33 H 4.930072 5.687594 5.518098 2.708073 3.445508 34 H 4.858108 2.569903 4.528462 2.397916 2.063334 35 H 8.322386 2.605651 4.546282 6.104204 5.925543 36 H 3.769073 6.160293 2.289654 3.382934 3.596680 37 H 2.424574 9.508920 7.738063 5.230660 5.119042 38 H 4.370647 11.211594 8.880150 7.143683 7.022216 39 H 6.731927 13.268324 10.557804 9.431403 9.296967 40 H 7.161857 12.045691 8.353110 9.063483 8.989204 41 H 4.978107 9.707219 6.072110 6.620059 6.578968 42 H 4.807110 6.202873 2.344460 3.302497 4.073465 43 H 3.734370 6.615535 3.907219 2.493833 3.428207 6 7 8 9 10 6 N 0.000000 7 N 2.271953 0.000000 8 N 2.196845 1.363502 0.000000 9 N 7.961704 6.876151 5.990527 0.000000 10 N 15.499073 14.275355 13.456788 7.606601 0.000000 11 C 1.361113 1.324410 2.088590 7.948391 15.441217 12 C 1.321984 2.217476 1.350848 6.763267 14.260206 13 C 3.600344 2.437379 1.442223 4.618734 12.025848 14 C 4.290948 3.358096 2.474844 3.780745 11.377729 15 C 4.279813 3.160525 2.858985 4.755957 12.215178 16 C 4.135525 3.658663 3.422527 5.729323 13.151935 17 C 4.699316 4.179601 4.348807 6.847099 14.088853 18 C 5.368731 4.325757 4.807839 7.142020 14.157734 19 C 5.430395 3.870262 4.380738 6.384237 13.306351 20 C 4.932114 3.262165 3.444225 5.196522 12.339044 21 C 5.728244 4.568430 3.763263 2.381305 9.938248 22 C 6.691640 5.785635 4.809749 1.341408 8.902025 23 C 8.392839 7.887055 6.726937 2.313532 7.760801 24 C 8.807096 7.942987 6.931331 1.345329 6.857811 25 C 10.222918 9.241399 8.286861 2.435407 5.392336 26 C 11.208522 10.395074 9.355789 3.717286 4.833870 27 C 12.527230 11.615984 10.623373 4.858058 3.513216 28 C 12.950120 11.815473 10.944157 5.062685 2.593043 29 C 12.113466 10.819144 10.051118 4.215468 3.512874 30 C 10.747160 9.501757 8.704679 2.832168 4.833099 31 C 14.348461 13.160816 12.320499 6.455437 1.168876 32 H 2.152057 2.100762 3.131093 8.888033 16.348893 33 H 2.154089 3.242927 2.133248 6.568721 13.965403 34 H 4.007801 4.087985 3.583249 5.875330 13.308225 35 H 6.134082 5.182857 5.790622 8.115990 14.949764 36 H 6.251307 4.741907 4.204122 2.550402 9.734313 37 H 9.105611 8.776552 7.560025 3.349412 7.689675 38 H 11.041630 10.441832 9.312755 4.072831 5.635955 39 H 13.317557 12.512922 11.470061 5.821787 3.494830 40 H 12.622201 11.176846 10.517732 4.855018 3.493267 41 H 10.164425 8.770430 8.083408 2.467668 5.652940 42 H 4.225787 2.513843 2.056835 4.698438 11.862053 43 H 4.013039 3.256417 2.080179 4.492806 11.709171 11 12 13 14 15 11 C 0.000000 12 C 2.090619 0.000000 13 C 3.470171 2.524691 0.000000 14 C 4.265088 3.237115 1.549558 0.000000 15 C 3.971050 3.625620 2.531521 1.563980 0.000000 16 C 4.035449 3.728026 3.534471 2.559573 1.395124 17 C 4.379089 4.641891 4.656737 3.834479 2.402454 18 C 4.702045 5.383224 5.031562 4.369101 2.807683 19 C 4.599435 5.264606 4.351412 3.840062 2.401126 20 C 4.240615 4.469691 3.112621 2.581308 1.396121 21 C 5.620685 4.628754 2.494608 1.475348 2.480445 22 C 6.770977 5.485625 3.512372 2.568480 3.711363 23 C 8.741770 7.107503 5.515461 4.732538 5.970161 24 C 8.946545 7.549900 5.588209 4.790328 5.886053 25 C 10.301635 8.968713 6.903006 6.155032 7.165534 26 C 11.400614 9.922901 8.004576 7.286210 8.374205 27 C 12.665613 11.245999 9.242978 8.547305 9.577266 28 C 12.944270 11.704345 9.525581 8.840952 9.741174 29 C 11.993069 10.913521 8.625557 7.939748 8.728511 30 C 10.653070 9.547073 7.287438 6.567442 7.394425 31 C 14.311975 13.106565 10.893915 10.231168 11.093842 32 H 1.081582 3.134211 4.457621 5.214259 4.709028 33 H 3.151609 1.080284 2.852296 3.362064 4.054246 34 H 4.264245 3.529284 3.768415 2.770160 2.168036 35 H 5.421656 6.302379 6.094480 5.456015 3.893550 36 H 5.914293 5.261301 2.948550 2.194915 2.701692 37 H 9.562771 7.815122 6.412883 5.679466 6.938251 38 H 11.361598 9.741393 8.029019 7.322840 8.497729 39 H 13.526483 12.021467 10.113002 9.432022 10.507087 40 H 12.393876 11.466758 9.096443 8.439875 9.104162 41 H 9.959754 9.019776 6.675639 5.961092 6.657200 42 H 3.765095 3.346503 1.088670 2.184118 2.842410 43 H 4.138362 2.789037 1.092885 2.152658 3.467712 16 17 18 19 20 16 C 0.000000 17 C 1.388553 0.000000 18 C 2.434777 1.399195 0.000000 19 C 2.764797 2.371295 1.374721 0.000000 20 C 2.401161 2.745455 2.397258 1.366653 0.000000 21 C 3.602238 4.769050 5.099268 4.364090 3.067535 22 C 4.621047 5.845752 6.301045 5.654828 4.406526 23 C 6.630632 7.903219 8.538641 8.023069 6.808268 24 C 6.731173 7.907014 8.326805 7.654467 6.465475 25 C 8.049285 9.155079 9.467963 8.729944 7.594411 26 C 9.175334 10.322441 10.728607 10.050976 8.903230 27 C 10.412749 11.509602 11.833965 11.109147 10.001899 28 C 10.662550 11.665613 11.827912 11.013856 9.975693 29 C 9.715781 10.651295 10.701169 9.825922 8.830462 30 C 8.380815 9.361501 9.471731 8.619883 7.571441 31 C 12.024849 12.989011 13.096093 12.259086 11.262061 32 H 4.671587 4.717433 4.858311 4.849735 4.766005 33 H 4.093049 5.165723 6.068337 5.995108 5.100706 34 H 1.083290 2.136057 3.404480 3.846783 3.396051 35 H 3.405616 2.149561 1.088617 2.173651 3.398569 36 H 3.975064 4.926610 4.955440 4.002381 2.760605 37 H 7.504071 8.788837 9.501237 9.046180 7.840580 38 H 9.202390 10.410160 10.947111 10.355799 9.177016 39 H 11.294288 12.417351 12.801648 12.114553 10.995400 40 H 10.135112 10.977485 10.893438 9.958840 9.045779 41 H 7.707419 8.615300 8.613785 7.699937 6.693145 42 H 4.052990 4.996615 5.072137 4.142721 2.914401 43 H 4.386263 5.604939 6.080324 5.422079 4.149125 21 22 23 24 25 21 C 0.000000 22 C 1.381493 0.000000 23 C 3.797772 2.433536 0.000000 24 C 3.531751 2.225449 1.399423 0.000000 25 C 4.805497 3.600803 2.542634 1.465639 0.000000 26 C 6.023338 4.726508 3.003108 2.502522 1.402941 27 C 7.222857 5.983601 4.386614 3.771081 2.422842 28 C 7.424324 6.333665 5.207355 4.264798 2.799293 29 C 6.479753 5.549243 4.962167 3.755545 2.423129 30 C 5.114335 4.166709 3.791612 2.479815 1.403945 31 C 8.799875 7.742530 6.605598 5.688957 4.223463 32 H 6.536603 7.743149 9.778419 9.933848 11.268432 33 H 4.656543 5.264016 6.566378 7.186362 8.625899 34 H 3.886847 4.673399 6.389422 6.709828 8.087584 35 H 6.148695 7.328050 9.541683 9.300446 10.396651 36 H 1.084943 2.083259 4.461692 3.869017 4.923006 37 H 4.844716 3.497171 1.081474 2.233928 2.928139 38 H 6.199312 4.836190 2.689313 2.736668 2.165805 39 H 8.157034 6.872163 5.039096 4.647269 3.406799 40 H 6.964840 6.193741 5.910642 4.625745 3.407827 41 H 4.485837 3.778399 4.069686 2.670823 2.148895 42 H 2.692534 3.817842 5.955761 5.787416 6.973769 43 H 2.783017 3.411758 5.039172 5.261074 6.574436 26 27 28 29 30 26 C 0.000000 27 C 1.383973 0.000000 28 C 2.411914 1.403936 0.000000 29 C 2.791484 2.430530 1.404075 0.000000 30 C 2.418229 2.791392 2.411593 1.383370 0.000000 31 C 3.712926 2.448984 1.424171 2.450888 3.713685 32 H 12.401023 13.648917 13.876673 12.879718 11.554126 33 H 9.464680 10.816067 11.391705 10.711984 9.346839 34 H 9.099727 10.389074 10.776512 9.942795 8.589924 35 H 11.661786 12.732936 12.678228 11.528471 10.340814 36 H 6.252115 7.325822 7.320397 6.226388 4.926543 37 H 2.862185 4.192729 5.249736 5.292475 4.309804 38 H 1.085146 2.130074 3.389038 3.876562 3.408252 39 H 2.146807 1.084435 2.159198 3.412306 3.875808 40 H 3.876226 3.412254 2.159062 1.084766 2.146998 41 H 3.396599 3.875583 3.398785 2.145920 1.084284 42 H 8.158149 9.309723 9.443465 8.445206 7.161946 43 H 7.557242 8.812976 9.203601 8.420703 7.099009 31 32 33 34 35 31 C 0.000000 32 H 15.230132 0.000000 33 H 12.804390 4.167180 0.000000 34 H 12.164093 4.985275 3.642286 0.000000 35 H 13.912788 5.394731 7.015898 4.279348 0.000000 36 H 8.634108 6.729903 5.458905 4.500080 5.950032 37 H 6.574620 10.617132 7.165975 7.157741 10.497214 38 H 4.577015 12.393892 9.177874 9.001432 11.905137 39 H 2.671289 14.530079 11.524787 11.203163 13.706176 40 H 2.673590 13.228592 11.352318 10.461878 11.666108 41 H 4.593771 10.812955 8.931774 8.030967 9.461888 42 H 10.762450 4.609976 3.837501 4.515309 6.095881 43 H 10.574847 5.169352 2.771035 4.420217 7.151029 36 37 38 39 40 36 H 0.000000 37 H 5.540173 0.000000 38 H 6.601810 2.178800 0.000000 39 H 8.326819 4.632059 2.454021 0.000000 40 H 6.553505 6.320403 4.961274 4.306589 0.000000 41 H 4.117392 4.798797 4.300719 4.960014 2.480241 42 H 2.736814 6.912686 8.313038 10.231461 8.803739 43 H 3.398564 5.843520 7.492124 9.620124 8.977151 41 42 43 41 H 0.000000 42 H 6.449260 0.000000 43 H 6.618818 1.780856 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3427620 0.0570253 0.0543455 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2808.8776976072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.052782 0.019484 -0.011057 Rot= 0.999999 -0.000281 -0.000227 0.001561 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1952 26. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2017 746. Restarting incremental Fock formation. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61699879 A.U. after 21 cycles NFock= 21 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000209506 0.001449710 0.001793565 2 9 -0.001035927 -0.000896318 -0.001142211 3 9 0.001131068 0.001357843 0.002564438 4 8 -0.000272849 0.002177176 0.000529494 5 1 0.000391063 -0.000060213 0.000160823 6 7 0.000574900 -0.001030641 -0.001002911 7 7 0.000023677 0.001389437 0.001227415 8 7 -0.000110898 0.000703401 -0.002906276 9 7 -0.000233316 -0.000474439 0.001626726 10 7 -0.000029056 -0.000100708 0.000124573 11 6 -0.000554209 -0.001409814 0.002032879 12 6 -0.000143796 0.000527492 0.000202342 13 6 0.000685254 0.000025429 0.001406643 14 6 -0.000555651 -0.002351365 -0.001583422 15 6 0.001484234 0.000613577 0.001930358 16 6 -0.000166709 -0.000406070 -0.000742544 17 6 0.001071222 0.002485948 0.000917406 18 6 -0.000693500 -0.004166253 -0.000123523 19 6 0.001214238 0.005761550 0.000610172 20 6 -0.003119150 -0.005214755 -0.002950303 21 6 0.000025180 0.000206248 0.000146494 22 6 0.000163267 -0.001372380 -0.001860465 23 6 -0.000138607 -0.001569483 -0.002083435 24 6 0.000112360 0.002493944 0.000223894 25 6 -0.000015871 0.000065468 0.000250675 26 6 0.000147882 -0.000237030 -0.000530664 27 6 -0.000153973 0.000420621 0.000565907 28 6 0.000119567 -0.000644276 -0.000291797 29 6 -0.000147575 0.000369070 0.000440635 30 6 0.000182447 -0.000688174 -0.000552237 31 6 -0.000022098 0.000367995 0.000003408 32 1 -0.000103255 -0.000061313 0.000224727 33 1 -0.000080361 -0.000000436 -0.000175691 34 1 -0.000225273 0.000169853 -0.000194108 35 1 -0.000055798 -0.000023120 -0.000183557 36 1 0.000327218 0.000522965 -0.000386502 37 1 -0.000061044 -0.000057965 0.000018363 38 1 -0.000027139 0.000068142 0.000052971 39 1 -0.000004942 0.000030608 -0.000030165 40 1 0.000002819 -0.000080826 -0.000019958 41 1 -0.000024872 0.000124023 0.000000236 42 1 -0.000080447 -0.000444407 -0.000147250 43 1 0.000190413 -0.000040511 -0.000147124 ------------------------------------------------------------------- Cartesian Forces: Max 0.005761550 RMS 0.001229425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349107 RMS 0.000626485 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.45D-04 DEPred=-6.39D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.6983D-01 Trust test= 1.01D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00333 0.01085 0.01162 0.01220 Eigenvalues --- 0.01372 0.01395 0.01499 0.01566 0.01693 Eigenvalues --- 0.01753 0.01760 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02099 0.02122 Eigenvalues --- 0.02131 0.02162 0.02167 0.02172 0.02172 Eigenvalues --- 0.02184 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02303 0.02383 0.02432 0.02451 Eigenvalues --- 0.02476 0.02539 0.04410 0.05506 0.05544 Eigenvalues --- 0.06995 0.07341 0.09311 0.12720 0.13663 Eigenvalues --- 0.15977 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16662 0.17278 0.18322 0.22001 0.22004 Eigenvalues --- 0.22087 0.22969 0.23477 0.23482 0.23648 Eigenvalues --- 0.23742 0.24072 0.24479 0.24759 0.24895 Eigenvalues --- 0.24966 0.24979 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26377 0.26509 0.27743 0.27901 Eigenvalues --- 0.33894 0.34219 0.34727 0.34828 0.35030 Eigenvalues --- 0.35100 0.35136 0.35157 0.35192 0.35337 Eigenvalues --- 0.35428 0.35593 0.35608 0.35811 0.36265 Eigenvalues --- 0.39530 0.41409 0.41592 0.42047 0.42280 Eigenvalues --- 0.42674 0.43567 0.44180 0.45133 0.45190 Eigenvalues --- 0.46110 0.46536 0.46668 0.46991 0.48262 Eigenvalues --- 0.48452 0.48916 0.50525 0.51270 0.51855 Eigenvalues --- 0.53131 0.53456 0.53713 0.55106 0.56120 Eigenvalues --- 0.58530 0.62389 1.22426 RFO step: Lambda=-1.46671922D-03 EMin= 2.28382447D-03 Quartic linear search produced a step of 0.03920. Iteration 1 RMS(Cart)= 0.10333944 RMS(Int)= 0.00561982 Iteration 2 RMS(Cart)= 0.00985688 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00008151 RMS(Int)= 0.00004490 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38271 -0.00109 -0.00027 -0.01252 -0.01279 3.36993 R2 3.20084 -0.00150 -0.00052 -0.02049 -0.02102 3.17983 R3 2.54625 0.00178 0.00029 0.01235 0.01264 2.55889 R4 2.57965 0.00297 0.00031 0.01574 0.01606 2.59571 R5 1.82812 -0.00037 -0.00027 -0.00919 -0.00947 1.81866 R6 2.68455 -0.00216 -0.00014 -0.00971 -0.00985 2.67471 R7 2.57213 -0.00001 0.00004 0.00114 0.00116 2.57330 R8 2.49819 -0.00060 0.00028 0.00773 0.00802 2.50620 R9 2.57665 -0.00151 0.00007 -0.00108 -0.00100 2.57564 R10 2.50277 0.00022 0.00003 0.00128 0.00131 2.50408 R11 2.55273 0.00004 -0.00022 -0.00656 -0.00677 2.54596 R12 2.72541 0.00025 0.00018 0.00620 0.00638 2.73178 R13 2.53489 0.00136 0.00006 0.00460 0.00467 2.53956 R14 2.54230 -0.00077 -0.00011 -0.00478 -0.00489 2.53742 R15 2.20886 0.00009 0.00003 0.00109 0.00113 2.20998 R16 2.04389 -0.00024 -0.00012 -0.00441 -0.00453 2.03936 R17 2.04144 -0.00008 -0.00019 -0.00620 -0.00640 2.03504 R18 2.92824 0.00023 0.00005 0.00251 0.00256 2.93080 R19 2.05729 -0.00047 -0.00017 -0.00654 -0.00670 2.05059 R20 2.06525 0.00002 -0.00025 -0.00758 -0.00783 2.05742 R21 2.95549 -0.00043 0.00009 0.00106 0.00116 2.95665 R22 2.78800 -0.00029 -0.00000 -0.00100 -0.00101 2.78700 R23 2.63640 0.00057 -0.00008 -0.00114 -0.00125 2.63515 R24 2.63829 -0.00106 0.00006 -0.00063 -0.00052 2.63777 R25 2.62398 -0.00009 -0.00003 -0.00134 -0.00145 2.62253 R26 2.04712 -0.00017 -0.00015 -0.00514 -0.00530 2.04182 R27 2.64410 -0.00131 0.00004 -0.00178 -0.00179 2.64231 R28 2.59785 0.00243 0.00036 0.01647 0.01688 2.61472 R29 2.05719 0.00015 -0.00010 -0.00271 -0.00282 2.05437 R30 2.58260 0.00131 0.00014 0.00726 0.00749 2.59009 R31 2.61064 -0.00030 -0.00012 -0.00433 -0.00444 2.60620 R32 2.05025 0.00046 -0.00012 -0.00227 -0.00239 2.04786 R33 2.64453 0.00137 0.00024 0.01058 0.01082 2.65535 R34 2.04369 0.00006 -0.00017 -0.00506 -0.00523 2.03845 R35 2.76966 -0.00010 -0.00000 -0.00042 -0.00042 2.76924 R36 2.65117 -0.00000 0.00004 0.00130 0.00134 2.65252 R37 2.65307 -0.00041 0.00007 0.00131 0.00138 2.65446 R38 2.61533 0.00048 -0.00004 -0.00025 -0.00029 2.61504 R39 2.05063 -0.00007 -0.00023 -0.00739 -0.00762 2.04300 R40 2.65305 -0.00032 0.00005 0.00076 0.00081 2.65386 R41 2.04929 -0.00004 -0.00020 -0.00619 -0.00638 2.04290 R42 2.65332 -0.00000 0.00004 0.00138 0.00142 2.65474 R43 2.69129 0.00021 -0.00009 -0.00225 -0.00234 2.68895 R44 2.61419 0.00041 -0.00007 -0.00135 -0.00142 2.61277 R45 2.04991 -0.00009 -0.00018 -0.00591 -0.00609 2.04382 R46 2.04900 0.00007 -0.00019 -0.00545 -0.00564 2.04336 A1 1.54586 0.00059 -0.00001 0.00213 0.00209 1.54795 A2 1.89308 0.00022 0.00057 0.01894 0.01951 1.91258 A3 1.78655 -0.00149 0.00024 0.00096 0.00120 1.78775 A4 1.77970 -0.00168 0.00032 0.00203 0.00237 1.78206 A5 1.91217 0.00113 -0.00006 0.00266 0.00258 1.91475 A6 2.10476 -0.00039 0.00033 0.00880 0.00909 2.11385 A7 2.25715 -0.00073 -0.00021 -0.00941 -0.00968 2.24747 A8 1.95216 0.00011 -0.00021 -0.00553 -0.00575 1.94642 A9 2.01676 0.00179 -0.00040 -0.00358 -0.00398 2.01278 A10 2.14891 -0.00084 0.00021 0.00244 0.00265 2.15156 A11 2.11747 -0.00096 0.00019 0.00111 0.00130 2.11877 A12 1.92945 0.00025 -0.00010 -0.00203 -0.00213 1.92733 A13 2.21943 -0.00027 0.00020 0.00460 0.00479 2.22422 A14 2.13429 0.00002 -0.00010 -0.00260 -0.00271 2.13157 A15 1.94739 -0.00073 -0.00014 -0.00842 -0.00857 1.93882 A16 1.88328 0.00012 0.00023 0.00563 0.00588 1.88915 A17 1.91129 0.00012 -0.00011 -0.00298 -0.00310 1.90819 A18 1.92937 0.00023 0.00016 0.00571 0.00588 1.93525 A19 1.88240 0.00037 -0.00002 0.00263 0.00258 1.88498 A20 1.91003 -0.00010 -0.00012 -0.00268 -0.00280 1.90723 A21 1.81613 -0.00031 -0.00004 -0.00096 -0.00098 1.81514 A22 1.94090 0.00030 0.00021 0.01134 0.01155 1.95244 A23 1.95836 0.00044 0.00029 0.01176 0.01206 1.97042 A24 1.89879 0.00069 0.00003 0.00490 0.00479 1.90358 A25 1.93889 -0.00030 -0.00043 -0.01741 -0.01785 1.92104 A26 1.90871 -0.00077 -0.00008 -0.00938 -0.00954 1.89917 A27 2.08834 0.00123 -0.00010 0.00307 0.00290 2.09123 A28 2.11688 -0.00064 0.00027 0.00622 0.00639 2.12327 A29 2.07151 -0.00056 -0.00015 -0.00700 -0.00718 2.06432 A30 2.08255 -0.00035 -0.00017 -0.00788 -0.00822 2.07434 A31 2.12103 0.00047 -0.00003 0.00222 0.00217 2.12319 A32 2.07795 -0.00012 0.00025 0.00678 0.00701 2.08496 A33 2.06872 -0.00025 -0.00017 -0.00622 -0.00636 2.06235 A34 2.08969 -0.00034 0.00005 0.00028 0.00037 2.09005 A35 2.12421 0.00059 0.00014 0.00632 0.00633 2.13054 A36 2.05049 0.00126 0.00044 0.01971 0.02015 2.07065 A37 2.07727 -0.00073 -0.00024 -0.01122 -0.01149 2.06578 A38 2.15461 -0.00053 -0.00018 -0.00815 -0.00836 2.14625 A39 2.12869 -0.00335 -0.00103 -0.04532 -0.04612 2.08257 A40 2.06596 -0.00156 -0.00028 -0.01485 -0.01536 2.05060 A41 2.10862 -0.00081 -0.00050 -0.01824 -0.01897 2.08965 A42 2.10669 0.00242 0.00078 0.03491 0.03571 2.14240 A43 2.23472 0.00010 0.00001 0.00092 0.00092 2.23564 A44 2.04573 -0.00058 -0.00004 -0.00496 -0.00502 2.04071 A45 2.00252 0.00048 0.00002 0.00385 0.00385 2.00637 A46 1.96883 -0.00034 0.00017 0.00400 0.00415 1.97297 A47 2.18394 0.00005 0.00002 0.00061 0.00061 2.18456 A48 2.12888 0.00028 -0.00020 -0.00518 -0.00540 2.12349 A49 1.95256 0.00006 0.00007 0.00231 0.00235 1.95490 A50 2.09697 -0.00004 -0.00014 -0.00413 -0.00427 2.09269 A51 2.23357 -0.00002 0.00006 0.00197 0.00202 2.23559 A52 2.00503 -0.00041 -0.00003 -0.00264 -0.00268 2.00235 A53 2.09482 0.00058 0.00016 0.00726 0.00742 2.10224 A54 2.18334 -0.00018 -0.00013 -0.00463 -0.00475 2.17859 A55 2.11988 0.00005 -0.00020 -0.00603 -0.00623 2.11364 A56 2.08674 -0.00013 0.00007 0.00151 0.00157 2.08831 A57 2.07657 0.00008 0.00014 0.00452 0.00465 2.08122 A58 2.10780 -0.00005 -0.00009 -0.00292 -0.00301 2.10479 A59 2.10296 0.00007 0.00013 0.00451 0.00465 2.10761 A60 2.07242 -0.00002 -0.00005 -0.00159 -0.00164 2.07078 A61 2.09080 -0.00006 -0.00010 -0.00334 -0.00344 2.08737 A62 2.10078 0.00003 -0.00009 -0.00271 -0.00280 2.09798 A63 2.09160 0.00003 0.00019 0.00605 0.00624 2.09784 A64 2.09257 0.00008 0.00024 0.00764 0.00788 2.10045 A65 2.09404 0.00006 -0.00009 -0.00245 -0.00254 2.09150 A66 2.09657 -0.00015 -0.00015 -0.00519 -0.00534 2.09123 A67 2.09092 -0.00005 -0.00018 -0.00570 -0.00588 2.08504 A68 2.09073 0.00003 0.00020 0.00633 0.00653 2.09726 A69 2.10154 0.00002 -0.00002 -0.00063 -0.00065 2.10089 A70 2.10771 -0.00001 -0.00000 -0.00019 -0.00020 2.10751 A71 2.07506 0.00011 0.00019 0.00658 0.00677 2.08183 A72 2.10042 -0.00010 -0.00019 -0.00639 -0.00657 2.09385 A73 3.14495 -0.00032 0.00020 -0.01247 -0.01227 3.13268 A74 3.14208 -0.00002 0.00002 -0.00048 -0.00046 3.14162 D1 -0.02301 0.00034 -0.00041 0.01055 0.01017 -0.01284 D2 3.05984 0.00024 -0.00065 -0.00052 -0.00118 3.05866 D3 0.01429 -0.00036 0.00040 -0.01186 -0.01146 0.00283 D4 -3.14052 -0.00009 0.00022 -0.00057 -0.00038 -3.14089 D5 -2.99314 -0.00047 -0.00023 -0.01730 -0.01752 -3.01067 D6 -0.95183 0.00032 -0.00011 -0.00666 -0.00685 -0.95868 D7 1.19233 -0.00015 0.00016 -0.00199 -0.00176 1.19057 D8 0.00104 0.00017 -0.00015 0.00300 0.00287 0.00391 D9 3.13240 0.00009 -0.00015 -0.00076 -0.00091 3.13148 D10 -0.01067 -0.00015 0.00018 -0.00083 -0.00067 -0.01134 D11 3.13668 -0.00007 0.00028 0.00528 0.00555 -3.14096 D12 -0.01475 0.00000 0.00006 0.00293 0.00302 -0.01173 D13 -3.02476 0.00003 -0.00030 -0.01090 -0.01133 -3.03608 D14 0.00854 -0.00011 0.00005 -0.00377 -0.00374 0.00480 D15 -3.12302 -0.00003 0.00005 -0.00010 -0.00004 -3.12306 D16 0.01684 0.00012 -0.00016 -0.00139 -0.00156 0.01528 D17 -3.13018 0.00004 -0.00026 -0.00713 -0.00736 -3.13755 D18 3.01191 0.00015 0.00030 0.01594 0.01617 3.02808 D19 -0.13512 0.00007 0.00020 0.01021 0.01037 -0.12475 D20 1.71923 0.00003 0.00075 0.02389 0.02463 1.74386 D21 -0.40352 0.00012 0.00049 0.01830 0.01879 -0.38473 D22 -2.48121 0.00011 0.00056 0.01992 0.02049 -2.46071 D23 -1.26185 -0.00011 0.00028 0.00556 0.00582 -1.25603 D24 2.89858 -0.00001 0.00002 -0.00003 -0.00001 2.89857 D25 0.82090 -0.00003 0.00009 0.00159 0.00169 0.82259 D26 0.02535 -0.00021 0.00029 -0.00622 -0.00591 0.01944 D27 -3.05960 -0.00011 0.00052 0.00425 0.00478 -3.05483 D28 -0.01459 -0.00007 0.00003 -0.00302 -0.00297 -0.01757 D29 3.12930 0.00002 -0.00018 -0.00250 -0.00266 3.12663 D30 1.17822 0.00021 -0.00072 0.00696 0.00623 1.18445 D31 -0.89217 -0.00030 -0.00096 -0.00796 -0.00892 -0.90109 D32 -2.99417 0.00040 -0.00062 0.01131 0.01072 -2.98345 D33 -3.00912 0.00003 -0.00042 0.01235 0.01191 -2.99722 D34 1.20367 -0.00048 -0.00066 -0.00257 -0.00324 1.20043 D35 -0.89833 0.00022 -0.00032 0.01670 0.01640 -0.88194 D36 -0.92157 0.00027 -0.00048 0.01403 0.01354 -0.90803 D37 -2.99196 -0.00024 -0.00072 -0.00089 -0.00161 -2.99357 D38 1.18922 0.00045 -0.00038 0.01838 0.01803 1.20725 D39 -0.04846 -0.00061 0.00207 -0.15737 -0.15530 -0.20376 D40 -3.06651 -0.00079 0.00182 -0.17865 -0.17690 3.03977 D41 1.94173 -0.00042 0.00216 -0.14951 -0.14728 1.79445 D42 -1.07632 -0.00060 0.00191 -0.17079 -0.16888 -1.24520 D43 -2.22092 -0.00083 0.00160 -0.17356 -0.17191 -2.39283 D44 1.04422 -0.00101 0.00135 -0.19484 -0.19352 0.85070 D45 0.21533 -0.00017 -0.00041 -0.01561 -0.01605 0.19927 D46 -2.94983 -0.00021 -0.00070 -0.02641 -0.02712 -2.97695 D47 -1.80951 0.00013 -0.00027 -0.01062 -0.01080 -1.82031 D48 1.30851 0.00009 -0.00055 -0.02142 -0.02187 1.28665 D49 2.37755 -0.00004 0.00001 0.00035 0.00027 2.37782 D50 -0.78761 -0.00008 -0.00027 -0.01046 -0.01079 -0.79840 D51 -3.04031 0.00002 -0.00035 -0.01366 -0.01403 -3.05434 D52 0.03877 -0.00000 0.00041 0.00774 0.00813 0.04690 D53 -0.01905 0.00019 -0.00008 0.00799 0.00778 -0.01127 D54 3.06003 0.00017 0.00069 0.02939 0.02994 3.08997 D55 -0.00510 -0.00055 0.00015 -0.01964 -0.01957 -0.02466 D56 3.07048 0.00018 0.00016 0.01097 0.01104 3.08153 D57 -3.02430 -0.00085 -0.00010 -0.04140 -0.04153 -3.06583 D58 0.05127 -0.00013 -0.00009 -0.01079 -0.01092 0.04036 D59 3.13900 0.00005 -0.00038 -0.00963 -0.01000 3.12900 D60 -0.03910 -0.00003 0.00021 0.00247 0.00262 -0.03648 D61 0.05837 0.00005 -0.00111 -0.03034 -0.03151 0.02686 D62 -3.11973 -0.00004 -0.00052 -0.01825 -0.01888 -3.13862 D63 -3.11436 -0.00016 0.00047 0.00417 0.00461 -3.10975 D64 0.06918 -0.00009 0.00001 -0.00418 -0.00419 0.06499 D65 0.06417 -0.00008 -0.00012 -0.00793 -0.00807 0.05610 D66 -3.03548 -0.00001 -0.00058 -0.01629 -0.01687 -3.05234 D67 -0.03157 0.00012 -0.00008 0.00475 0.00468 -0.02689 D68 3.06606 0.00004 0.00041 0.01348 0.01387 3.07993 D69 3.04828 0.00069 0.00020 0.03617 0.03628 3.08456 D70 -0.02568 -0.00002 0.00018 0.00462 0.00481 -0.02087 D71 0.03524 0.00012 -0.00024 -0.00263 -0.00289 0.03234 D72 3.11298 -0.00001 -0.00050 -0.01435 -0.01485 3.09813 D73 -3.08328 0.00017 0.00003 0.00805 0.00809 -3.07519 D74 -0.00553 0.00004 -0.00022 -0.00367 -0.00386 -0.00940 D75 -0.00337 0.00034 -0.00034 0.01143 0.01109 0.00772 D76 3.13579 0.00025 -0.00013 0.01090 0.01078 -3.13661 D77 -3.13047 0.00005 -0.00014 -0.00090 -0.00106 -3.13152 D78 0.00869 -0.00004 0.00008 -0.00143 -0.00136 0.00733 D79 -3.11271 -0.00001 0.00018 0.00450 0.00468 -3.10803 D80 0.02621 -0.00001 0.00010 0.00272 0.00282 0.02903 D81 0.03143 0.00009 -0.00005 0.00507 0.00502 0.03645 D82 -3.11283 0.00009 -0.00012 0.00329 0.00316 -3.10967 D83 3.14018 -0.00000 -0.00008 -0.00241 -0.00249 3.13769 D84 0.00212 0.00000 -0.00006 -0.00168 -0.00174 0.00038 D85 0.00125 -0.00001 -0.00001 -0.00063 -0.00064 0.00061 D86 -3.13682 -0.00000 0.00001 0.00010 0.00012 -3.13670 D87 -3.13997 -0.00001 0.00009 0.00213 0.00223 -3.13774 D88 0.00113 0.00000 0.00007 0.00205 0.00213 0.00326 D89 -0.00098 -0.00000 0.00001 0.00038 0.00039 -0.00059 D90 3.14012 0.00001 -0.00001 0.00030 0.00029 3.14041 D91 -0.00076 0.00001 -0.00001 0.00023 0.00022 -0.00053 D92 -3.14072 0.00000 0.00001 0.00049 0.00050 -3.14021 D93 3.13737 0.00001 -0.00003 -0.00048 -0.00050 3.13687 D94 -0.00259 -0.00000 -0.00001 -0.00022 -0.00022 -0.00281 D95 -0.00002 -0.00000 0.00002 0.00043 0.00045 0.00043 D96 -3.14047 -0.00000 0.00003 0.00079 0.00082 -3.13965 D97 3.13995 0.00000 -0.00000 0.00016 0.00016 3.14011 D98 -0.00050 0.00000 0.00001 0.00052 0.00053 0.00003 D99 0.00028 -0.00001 -0.00001 -0.00068 -0.00069 -0.00041 D100 -3.14085 -0.00001 0.00001 -0.00011 -0.00011 -3.14095 D101 3.14074 -0.00001 -0.00003 -0.00103 -0.00106 3.13968 D102 -0.00039 -0.00001 -0.00001 -0.00047 -0.00048 -0.00087 D103 0.00022 0.00001 -0.00000 0.00027 0.00027 0.00049 D104 -3.14087 -0.00000 0.00002 0.00035 0.00036 -3.14051 D105 3.14135 0.00001 -0.00002 -0.00029 -0.00031 3.14104 D106 0.00026 -0.00000 -0.00000 -0.00022 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.003349 0.000002 NO RMS Force 0.000626 0.000001 NO Maximum Displacement 0.729166 0.000006 NO RMS Displacement 0.107380 0.000004 NO Predicted change in Energy=-8.801616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.136922 5.352612 7.774742 2 9 0 0.279392 7.407703 0.897803 3 9 0 2.505558 10.152103 5.047486 4 8 0 2.564846 5.909476 5.039990 5 1 0 1.625795 5.698964 5.048121 6 7 0 4.957882 6.144923 1.672736 7 7 0 4.814290 8.192289 2.643040 8 7 0 4.634079 7.206788 3.567164 9 7 0 1.748933 7.744655 8.769642 10 7 0 0.166245 9.105325 16.086909 11 6 0 5.007029 7.498338 1.530754 12 6 0 4.712079 6.002522 2.968181 13 6 0 4.258887 7.518350 4.928014 14 6 0 2.738023 7.309989 5.149135 15 6 0 1.949733 8.082792 4.040388 16 6 0 1.399622 7.384286 2.966147 17 6 0 0.795834 8.099132 1.941268 18 6 0 0.684503 9.492572 1.973458 19 6 0 1.253802 10.179086 3.031328 20 6 0 1.879293 9.476809 4.028405 21 6 0 2.341760 7.836050 6.468723 22 6 0 2.051191 7.126678 7.615192 23 6 0 1.779359 5.521063 9.410353 24 6 0 1.607547 6.866911 9.775891 25 6 0 1.294812 7.333045 11.129539 26 6 0 1.183448 6.431171 12.199334 27 6 0 0.892232 6.883355 13.474357 28 6 0 0.707505 8.257497 13.697630 29 6 0 0.816468 9.170150 12.635211 30 6 0 1.107846 8.704956 11.366225 31 6 0 0.410211 8.728234 15.007119 32 1 0 5.201412 7.988228 0.589024 33 1 0 4.594611 5.082214 3.514939 34 1 0 1.465214 6.308050 2.896390 35 1 0 0.126464 9.984487 1.180706 36 1 0 2.297208 8.913667 6.574170 37 1 0 1.706154 4.646571 10.037654 38 1 0 1.327015 5.370707 12.045692 39 1 0 0.809178 6.183312 14.293945 40 1 0 0.674212 10.227850 12.810616 41 1 0 1.194595 9.400325 10.542729 42 1 0 4.542152 8.545860 5.131668 43 1 0 4.791656 6.856897 5.609188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.413913 0.000000 3 F 5.532534 5.450451 0.000000 4 O 2.823488 4.962429 4.243048 0.000000 5 H 2.795653 4.685908 4.539210 0.962392 0.000000 6 N 6.769051 4.907485 5.784490 4.137688 4.763918 7 N 6.447203 4.922066 3.866843 4.002075 4.708246 8 N 5.232349 5.111668 3.923880 2.852010 3.676485 9 N 2.619586 8.014920 4.496970 4.236024 4.248498 10 N 9.330517 15.284099 11.333005 11.747390 11.644244 11 C 7.199239 4.770681 5.066283 4.561083 5.200227 12 C 5.491524 5.090158 5.139189 2.985240 3.734092 13 C 4.158968 5.664912 3.166243 2.338972 3.202774 14 C 3.329633 4.912051 2.853417 1.415394 1.960269 15 C 4.629721 3.622378 2.367538 2.469994 2.608274 16 C 5.271991 2.352342 3.635364 2.798863 2.688136 17 C 6.585690 1.354107 4.097125 4.186416 4.012752 18 C 7.273492 2.380720 3.633300 5.077193 4.973031 19 C 6.824568 3.630697 2.373292 4.897257 4.927202 20 C 5.577671 4.079406 1.373592 3.770830 3.921249 21 C 2.813380 5.955837 2.722287 2.408887 2.664179 22 C 1.783288 6.952810 3.994090 2.894320 2.968027 23 C 1.682691 8.847193 6.403788 4.457345 4.368558 24 C 2.564749 8.993159 5.827240 4.925634 4.869933 25 C 3.985715 10.282270 6.812075 6.381390 6.305824 26 C 4.652894 11.379611 8.169593 7.310037 7.202198 27 C 6.031421 12.602390 9.181486 8.653590 8.540629 28 C 6.749977 12.835147 9.035902 9.160658 9.066607 29 C 6.319917 11.881137 7.835230 8.448444 8.382605 30 C 5.019558 10.580977 6.631312 7.068155 7.015889 31 C 8.166005 14.171582 10.276779 10.579769 10.480256 32 H 8.244521 4.965746 5.641619 5.575284 6.157054 33 H 4.925370 5.556834 5.693559 2.670222 3.397778 34 H 5.016210 2.570946 4.526176 2.441940 2.242034 35 H 8.305270 2.596775 4.543145 6.119273 5.964109 36 H 3.761406 6.209722 1.976840 3.383860 3.621317 37 H 2.409321 9.653827 7.473400 5.225794 5.099944 38 H 4.347102 11.380786 8.557196 7.134589 7.011635 39 H 6.704698 13.462408 10.204216 9.423006 9.294446 40 H 7.160132 12.248437 7.976575 9.088756 9.037292 41 H 4.993367 9.891044 5.699254 6.659111 6.639031 42 H 4.792474 6.114911 2.595153 3.296766 4.076388 43 H 3.741672 6.546836 4.049708 2.486016 3.417350 6 7 8 9 10 6 N 0.000000 7 N 2.270203 0.000000 8 N 2.195738 1.362972 0.000000 9 N 7.951263 6.865278 5.973202 0.000000 10 N 15.475534 14.253966 13.427956 7.609121 0.000000 11 C 1.361729 1.325103 2.090707 7.942126 15.423918 12 C 1.326226 2.216133 1.347265 6.743308 14.226490 13 C 3.601630 2.446175 1.445598 4.594474 11.991211 14 C 4.286083 3.371920 2.471499 3.778268 11.378584 15 C 4.290697 3.189084 2.863047 4.745577 12.220682 16 C 3.983736 3.523808 3.294607 5.825155 13.290507 17 C 4.605832 4.080337 4.262856 6.903676 14.195350 18 C 5.436815 4.381121 4.833617 7.097629 14.128271 19 C 5.642734 4.095754 4.532984 6.252988 13.144731 20 C 5.111591 3.490478 3.599248 5.049424 12.185239 21 C 5.718872 4.569043 3.750965 2.377820 9.942506 22 C 6.687712 5.787273 4.802526 1.343879 8.901576 23 C 8.388262 7.883069 6.718181 2.314259 7.747611 24 C 8.798133 7.932048 6.915469 1.342744 6.849584 25 C 10.210820 9.227442 8.267778 2.438188 5.384251 26 C 11.186491 10.373394 9.328601 3.715885 4.826908 27 C 12.504121 11.593673 10.595211 4.859024 3.505658 28 C 12.927752 11.792959 10.915508 5.062869 2.592379 29 C 12.102858 10.806584 10.032867 4.224234 3.513006 30 C 10.739660 9.491813 8.689314 2.841728 4.830296 31 C 14.323428 13.135965 12.289363 6.454899 1.169471 32 H 2.152095 2.100117 3.130788 8.882649 16.333563 33 H 2.157551 3.237442 2.125582 6.542047 13.923013 34 H 3.704412 3.851085 3.361453 6.053050 13.546285 35 H 6.190877 5.227438 5.807700 8.077203 14.932160 36 H 6.226491 4.723333 4.173307 2.547017 9.750381 37 H 9.098937 8.770002 7.549483 3.347806 7.671069 38 H 11.017297 10.417882 9.284035 4.067695 5.623717 39 H 13.285637 12.482808 11.434212 5.817117 3.488014 40 H 12.612394 11.165274 10.499941 4.863204 3.500313 41 H 10.170386 8.773062 8.080852 2.488448 5.646455 42 H 4.231022 2.528307 2.061368 4.656056 11.810117 43 H 4.003772 3.252970 2.077767 4.476020 11.671868 11 12 13 14 15 11 C 0.000000 12 C 2.095390 0.000000 13 C 3.478720 2.518742 0.000000 14 C 4.275107 3.219150 1.550915 0.000000 15 C 3.998363 3.620456 2.537454 1.564591 0.000000 16 C 3.884166 3.589101 3.470201 2.561693 1.394462 17 C 4.273598 4.559309 4.609849 3.832135 2.395424 18 C 4.780919 5.421373 5.040157 4.366410 2.803656 19 C 4.850241 5.422854 4.439310 3.862607 2.428368 20 C 4.464901 4.606455 3.210503 2.586226 1.395848 21 C 5.621498 4.608040 2.479938 1.474814 2.472120 22 C 6.774621 5.471632 3.499750 2.566472 3.701847 23 C 8.741599 7.094662 5.498052 4.719880 5.952143 24 C 8.940775 7.531946 5.563802 4.783426 5.872942 25 C 10.292936 8.947388 6.875971 6.152123 7.158708 26 C 11.383199 9.891874 7.969465 7.272849 8.359632 27 C 12.647506 11.213689 9.207472 8.538049 9.568528 28 C 12.926527 11.672300 9.490248 8.837282 9.738376 29 C 11.986022 10.893168 8.601138 7.949460 8.737140 30 C 10.648758 9.529994 7.265511 6.576901 7.400254 31 C 14.291809 13.071786 10.856541 10.227902 11.093057 32 H 1.079182 3.137334 4.464973 5.227132 4.742813 33 H 3.153527 1.076898 2.836238 3.328737 4.034221 34 H 3.978216 3.261998 3.660182 2.774668 2.166378 35 H 5.488478 6.330796 6.099269 5.451753 3.888256 36 H 5.897655 5.225852 2.916321 2.190166 2.689079 37 H 9.560110 7.800746 6.393119 5.661817 6.916223 38 H 11.341659 9.708710 7.991844 7.301661 8.475144 39 H 13.500011 11.980745 10.069929 9.413681 10.490201 40 H 12.387849 11.446890 9.073406 8.454083 9.118395 41 H 9.968345 9.016182 6.667589 5.986864 6.677318 42 H 3.778888 3.343370 1.085123 2.186908 2.850608 43 H 4.134181 2.776906 1.088742 2.152754 3.469939 16 17 18 19 20 16 C 0.000000 17 C 1.387784 0.000000 18 C 2.437559 1.398251 0.000000 19 C 2.799360 2.392524 1.383651 0.000000 20 C 2.395230 2.725439 2.377094 1.370618 0.000000 21 C 3.655099 4.791341 5.069316 4.299901 2.976763 22 C 4.701544 5.891944 6.268528 5.564605 4.291585 23 C 6.718897 7.962474 8.501705 7.916144 6.680065 24 C 6.832534 7.972363 8.283964 7.522285 6.318149 25 C 8.164225 9.233645 9.427080 8.583860 7.440661 26 C 9.284767 10.400013 10.685956 9.904754 8.747811 27 C 10.532371 11.597394 11.794992 10.956707 9.845115 28 C 10.789172 11.757761 11.789069 10.851771 9.815993 29 C 9.849881 10.747461 10.667443 9.666632 8.677600 30 C 8.508267 9.449561 9.435233 8.465511 7.418524 31 C 12.156074 13.086671 13.058934 12.092816 11.101834 32 H 4.524276 4.609770 4.958042 5.133063 5.008163 33 H 3.976010 5.099896 6.092320 6.113344 5.191249 34 H 1.080487 2.137359 3.406243 3.879152 3.390273 35 H 3.401438 2.140345 1.087127 2.175675 3.382238 36 H 4.020260 4.937750 4.909429 3.904063 2.640587 37 H 7.589153 8.848747 9.463548 8.938789 7.711825 38 H 9.300425 10.479783 10.901948 10.216879 9.024521 39 H 11.406575 12.500367 12.757787 11.958697 10.833909 40 H 10.272567 11.076505 10.862077 9.796569 8.896263 41 H 7.842897 8.708459 8.584935 7.551895 6.550655 42 H 3.989264 4.940964 5.074644 4.229906 3.028973 43 H 4.332401 5.564475 6.085558 5.495335 4.224296 21 22 23 24 25 21 C 0.000000 22 C 1.379141 0.000000 23 C 3.785320 2.423736 0.000000 24 C 3.523587 2.221018 1.405149 0.000000 25 C 4.803365 3.600740 2.544339 1.465416 0.000000 26 C 6.012926 4.717104 2.993630 2.498561 1.403652 27 C 7.217179 5.977642 4.377095 3.767040 2.421252 28 C 7.423308 6.330900 5.197854 4.257210 2.791887 29 C 6.490910 5.558858 4.964141 3.755852 2.422977 30 C 5.124751 4.177453 3.796517 2.481385 1.404677 31 C 8.799494 7.739405 6.594263 5.680131 4.214820 32 H 6.540002 7.748110 9.778200 9.928331 11.260251 33 H 4.624261 5.240314 6.547835 7.162906 8.598665 34 H 3.983048 4.824998 6.568846 6.903630 8.298456 35 H 6.122617 7.298921 9.506908 9.262294 10.362164 36 H 1.083680 2.082686 4.452175 3.862106 4.924891 37 H 4.828462 3.484007 1.078704 2.237890 2.928917 38 H 6.181441 4.820497 2.678103 2.733006 2.165904 39 H 8.143369 6.858446 5.022877 4.638697 3.401646 40 H 6.980045 6.205301 5.910751 4.623481 3.404565 41 H 4.512258 3.804432 4.083246 2.678947 2.151288 42 H 2.670819 3.793001 5.923645 5.744527 6.927524 43 H 2.774803 3.406903 5.030631 5.244051 6.552016 26 27 28 29 30 26 C 0.000000 27 C 1.383820 0.000000 28 C 2.409746 1.404365 0.000000 29 C 2.797618 2.437075 1.404828 0.000000 30 C 2.422784 2.794448 2.407476 1.382617 0.000000 31 C 3.709184 2.446484 1.422933 2.446688 3.707202 32 H 12.384174 13.631639 13.860132 12.873822 11.550717 33 H 9.427324 10.776907 11.352498 10.684799 9.323330 34 H 9.308024 10.609084 11.001874 10.171387 8.809709 35 H 11.625551 12.701861 12.648853 11.504126 10.312377 36 H 6.248658 7.328622 7.328124 6.244565 4.941855 37 H 2.851470 4.180502 5.237510 5.291654 4.312025 38 H 1.081111 2.125611 3.383230 3.878653 3.409828 39 H 2.142173 1.081057 2.160595 3.416526 3.875492 40 H 3.879143 3.416684 2.161063 1.081542 2.143247 41 H 3.400050 3.875694 3.390680 2.138794 1.081300 42 H 8.105844 9.256689 9.389535 8.400810 7.119654 43 H 7.525320 8.778786 9.168690 8.397515 7.080202 31 32 33 34 35 31 C 0.000000 32 H 15.211334 0.000000 33 H 12.762166 4.168226 0.000000 34 H 12.395163 4.701714 3.417367 0.000000 35 H 13.886266 5.485457 7.031732 4.272238 0.000000 36 H 8.643481 6.716608 5.414517 4.583396 5.911703 37 H 6.560109 10.614147 7.146942 7.335953 10.461085 38 H 4.569854 12.374070 9.139702 9.198230 11.864915 39 H 2.672905 14.504286 11.477321 11.417101 13.670116 40 H 2.672671 13.224173 11.325047 10.690293 11.645344 41 H 4.582329 10.822424 8.921660 8.252387 9.440849 42 H 10.706574 4.623980 3.822749 4.412687 6.097381 43 H 10.536607 5.162350 2.752127 4.327322 7.152432 36 37 38 39 40 36 H 0.000000 37 H 5.527493 0.000000 38 H 6.590250 2.168026 0.000000 39 H 8.322500 4.613258 2.446042 0.000000 40 H 6.576811 6.317032 4.960150 4.310077 0.000000 41 H 4.147536 4.807803 4.302819 4.956747 2.469596 42 H 2.693672 6.878666 8.259687 10.171728 8.761067 43 H 3.373984 5.832425 7.459295 9.578040 8.954174 41 42 43 41 H 0.000000 42 H 6.419956 0.000000 43 H 6.614205 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3497598 0.0572740 0.0542297 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.4040649402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.035714 -0.008384 0.003927 Rot= 0.999998 -0.000176 0.000031 -0.001785 Ang= -0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1748 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2868 2724. EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61479585 A.U. after 25 cycles NFock= 25 Conv=0.49D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000422463 -0.000620411 -0.002303844 2 9 -0.000264496 0.001515099 0.001577690 3 9 0.003636014 0.005285857 -0.003555190 4 8 0.004456486 0.000857816 -0.000376882 5 1 -0.004957134 0.000558727 -0.001062080 6 7 -0.000267339 -0.001689467 0.001270444 7 7 -0.000857042 0.003173457 0.001829777 8 7 0.000899670 0.002894837 -0.000758605 9 7 -0.000362425 -0.001752001 0.001740992 10 7 0.000252188 -0.000027646 -0.001268755 11 6 -0.000899690 -0.004158498 0.006213961 12 6 0.001794681 0.001704674 -0.006041844 13 6 -0.001899245 -0.000639183 -0.004581344 14 6 -0.002400074 0.002545564 0.000142768 15 6 0.000606451 0.001580116 0.001535721 16 6 -0.000541991 0.000916696 0.000289909 17 6 0.000538350 0.000795506 -0.001717808 18 6 0.001261901 -0.001799732 0.000654609 19 6 -0.001043918 -0.002890735 -0.001288799 20 6 -0.000321676 -0.001532577 -0.000258042 21 6 -0.000484720 -0.003615784 0.004460824 22 6 0.001762512 0.001074218 -0.002665157 23 6 -0.000391391 0.001829655 0.001752611 24 6 -0.000330019 0.000062292 0.000381655 25 6 0.000125026 -0.000356810 -0.000425541 26 6 -0.000339836 0.003613104 -0.000097066 27 6 0.000135378 0.002626999 -0.002098927 28 6 -0.000129847 0.000527590 0.000344125 29 6 0.000399256 -0.003889966 0.000171250 30 6 0.000112234 -0.002220655 0.000428204 31 6 -0.000594407 -0.000009252 0.002888107 32 1 0.000108586 0.000605909 -0.001183464 33 1 -0.000412478 -0.002332605 0.000366347 34 1 0.000452707 -0.002353628 0.000211311 35 1 -0.000773662 0.000698571 -0.001095498 36 1 -0.000742574 -0.002380668 0.001402025 37 1 -0.000369542 -0.001347055 0.001648198 38 1 0.000408355 -0.002444542 -0.000711772 39 1 -0.000307917 -0.000889322 0.002101178 40 1 -0.000370018 0.001825574 0.000836500 41 1 0.000322645 0.000812205 -0.002154681 42 1 0.000063690 0.003034506 -0.000311383 43 1 0.001302844 -0.001588432 0.001708471 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213961 RMS 0.001940326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014305025 RMS 0.002367084 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.20D-03 DEPred=-8.80D-04 R=-2.50D+00 Trust test=-2.50D+00 RLast= 4.42D-01 DXMaxT set to 2.35D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00952 0.01096 0.01164 0.01219 Eigenvalues --- 0.01390 0.01436 0.01488 0.01570 0.01681 Eigenvalues --- 0.01753 0.01766 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02123 Eigenvalues --- 0.02130 0.02164 0.02171 0.02171 0.02180 Eigenvalues --- 0.02198 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03071 0.04455 0.05504 0.06576 Eigenvalues --- 0.06967 0.07354 0.09244 0.12533 0.12886 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16453 0.17408 0.18908 0.22003 0.22034 Eigenvalues --- 0.22122 0.22972 0.23478 0.23518 0.23648 Eigenvalues --- 0.23735 0.24071 0.24648 0.24856 0.24956 Eigenvalues --- 0.24961 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26377 0.26415 0.26859 0.27746 0.32827 Eigenvalues --- 0.34190 0.34337 0.34758 0.34838 0.35040 Eigenvalues --- 0.35136 0.35148 0.35171 0.35304 0.35407 Eigenvalues --- 0.35589 0.35606 0.35764 0.36263 0.37764 Eigenvalues --- 0.39533 0.41383 0.41457 0.41792 0.42313 Eigenvalues --- 0.43448 0.43971 0.44230 0.45131 0.45338 Eigenvalues --- 0.46113 0.46461 0.46666 0.46972 0.48099 Eigenvalues --- 0.48461 0.48729 0.50443 0.51238 0.51769 Eigenvalues --- 0.53136 0.53610 0.53812 0.55020 0.56191 Eigenvalues --- 0.58521 0.62395 1.22448 RFO step: Lambda=-4.18418285D-04 EMin= 2.31009345D-03 Quartic linear search produced a step of -0.78566. Iteration 1 RMS(Cart)= 0.09031145 RMS(Int)= 0.00399011 Iteration 2 RMS(Cart)= 0.00667465 RMS(Int)= 0.00002987 Iteration 3 RMS(Cart)= 0.00003339 RMS(Int)= 0.00002507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36993 0.00107 0.01004 -0.00617 0.00387 3.37379 R2 3.17983 0.00342 0.01651 -0.00752 0.00899 3.18881 R3 2.55889 -0.00189 -0.00993 0.00551 -0.00442 2.55447 R4 2.59571 0.00162 -0.01262 0.01000 -0.00261 2.59310 R5 1.81866 0.00470 0.00744 -0.00131 0.00613 1.82479 R6 2.67471 -0.00123 0.00774 -0.00785 -0.00011 2.67459 R7 2.57330 -0.00069 -0.00091 0.00000 -0.00090 2.57239 R8 2.50620 -0.00464 -0.00630 -0.00025 -0.00655 2.49966 R9 2.57564 -0.00271 0.00079 -0.00390 -0.00312 2.57253 R10 2.50408 0.00002 -0.00103 0.00066 -0.00036 2.50372 R11 2.54596 0.00299 0.00532 -0.00058 0.00473 2.55069 R12 2.73178 -0.00155 -0.00501 0.00147 -0.00354 2.72824 R13 2.53956 0.00141 -0.00367 0.00398 0.00031 2.53987 R14 2.53742 0.00003 0.00384 -0.00252 0.00132 2.53874 R15 2.20998 -0.00123 -0.00088 0.00015 -0.00073 2.20925 R16 2.03936 0.00133 0.00356 -0.00103 0.00253 2.04189 R17 2.03504 0.00222 0.00503 -0.00063 0.00440 2.03944 R18 2.93080 0.00019 -0.00201 0.00157 -0.00044 2.93036 R19 2.05059 0.00283 0.00527 -0.00128 0.00399 2.05457 R20 2.05742 0.00267 0.00615 -0.00041 0.00574 2.06316 R21 2.95665 0.00189 -0.00091 0.00042 -0.00049 2.95616 R22 2.78700 0.00331 0.00079 0.00102 0.00181 2.78881 R23 2.63515 0.00175 0.00098 0.00151 0.00252 2.63767 R24 2.63777 0.00346 0.00041 -0.00035 0.00003 2.63780 R25 2.62253 -0.00018 0.00114 -0.00089 0.00031 2.62284 R26 2.04182 0.00236 0.00416 -0.00044 0.00372 2.04555 R27 2.64231 -0.00378 0.00140 -0.00498 -0.00355 2.63876 R28 2.61472 -0.00184 -0.01326 0.00807 -0.00522 2.60951 R29 2.05437 0.00151 0.00221 0.00054 0.00276 2.05713 R30 2.59009 0.00080 -0.00589 0.00482 -0.00111 2.58898 R31 2.60620 0.00093 0.00349 -0.00135 0.00215 2.60834 R32 2.04786 -0.00220 0.00188 -0.00084 0.00104 2.04890 R33 2.65535 -0.00082 -0.00850 0.00511 -0.00339 2.65196 R34 2.03845 0.00208 0.00411 -0.00003 0.00408 2.04254 R35 2.76924 -0.00013 0.00033 -0.00045 -0.00011 2.76912 R36 2.65252 -0.00064 -0.00106 0.00006 -0.00099 2.65153 R37 2.65446 -0.00157 -0.00109 -0.00116 -0.00225 2.65220 R38 2.61504 0.00130 0.00023 0.00137 0.00160 2.61664 R39 2.04300 0.00255 0.00599 -0.00071 0.00528 2.04828 R40 2.65386 -0.00115 -0.00064 -0.00095 -0.00158 2.65228 R41 2.04290 0.00219 0.00502 -0.00051 0.00450 2.04740 R42 2.65474 -0.00063 -0.00112 0.00009 -0.00103 2.65371 R43 2.68895 0.00155 0.00184 0.00061 0.00245 2.69140 R44 2.61277 0.00162 0.00112 0.00108 0.00220 2.61496 R45 2.04382 0.00197 0.00479 -0.00069 0.00410 2.04792 R46 2.04336 0.00219 0.00443 -0.00003 0.00440 2.04776 A1 1.54795 0.00074 -0.00165 0.00317 0.00149 1.54945 A2 1.91258 -0.00278 -0.01533 0.00287 -0.01245 1.90013 A3 1.78775 -0.00213 -0.00094 -0.00719 -0.00813 1.77962 A4 1.78206 -0.00353 -0.00186 -0.00873 -0.01059 1.77147 A5 1.91475 0.00117 -0.00202 0.00567 0.00365 1.91840 A6 2.11385 -0.00255 -0.00714 -0.00084 -0.00795 2.10590 A7 2.24747 0.00138 0.00761 -0.00381 0.00384 2.25131 A8 1.94642 0.00213 0.00452 0.00100 0.00549 1.95191 A9 2.01278 0.00389 0.00313 0.00947 0.01261 2.02538 A10 2.15156 -0.00194 -0.00208 -0.00423 -0.00631 2.14525 A11 2.11877 -0.00195 -0.00102 -0.00527 -0.00629 2.11248 A12 1.92733 0.00059 0.00167 0.00074 0.00239 1.92972 A13 2.22422 -0.00115 -0.00376 -0.00128 -0.00503 2.21919 A14 2.13157 0.00056 0.00213 0.00050 0.00265 2.13422 A15 1.93882 0.00253 0.00673 -0.00323 0.00348 1.94231 A16 1.88915 -0.00116 -0.00462 -0.00201 -0.00664 1.88251 A17 1.90819 -0.00046 0.00243 0.00046 0.00288 1.91107 A18 1.93525 -0.00129 -0.00462 -0.00034 -0.00497 1.93028 A19 1.88498 -0.00027 -0.00202 0.00448 0.00246 1.88744 A20 1.90723 0.00066 0.00220 0.00071 0.00293 1.91016 A21 1.81514 0.00442 0.00077 0.00079 0.00156 1.81670 A22 1.95244 -0.00408 -0.00907 -0.00228 -0.01132 1.94113 A23 1.97042 -0.00496 -0.00947 -0.00302 -0.01246 1.95796 A24 1.90358 -0.00456 -0.00376 0.00141 -0.00236 1.90122 A25 1.92104 -0.00062 0.01403 -0.00529 0.00870 1.92974 A26 1.89917 0.00929 0.00750 0.00793 0.01544 1.91461 A27 2.09123 -0.01195 -0.00228 -0.00539 -0.00764 2.08359 A28 2.12327 0.01431 -0.00502 0.01146 0.00644 2.12971 A29 2.06432 -0.00246 0.00564 -0.00601 -0.00035 2.06398 A30 2.07434 0.00252 0.00646 -0.00187 0.00471 2.07905 A31 2.12319 -0.00173 -0.00170 0.00148 -0.00021 2.12298 A32 2.08496 -0.00077 -0.00551 0.00081 -0.00470 2.08026 A33 2.06235 0.00098 0.00500 -0.00141 0.00354 2.06590 A34 2.09005 -0.00084 -0.00029 -0.00143 -0.00177 2.08828 A35 2.13054 -0.00016 -0.00497 0.00273 -0.00219 2.12835 A36 2.07065 -0.00094 -0.01583 0.00924 -0.00660 2.06405 A37 2.06578 0.00050 0.00902 -0.00553 0.00351 2.06929 A38 2.14625 0.00046 0.00657 -0.00361 0.00297 2.14922 A39 2.08257 0.00391 0.03623 -0.02049 0.01562 2.09819 A40 2.05060 0.00787 0.01206 -0.00352 0.00861 2.05921 A41 2.08965 -0.00510 0.01490 -0.01294 0.00203 2.09168 A42 2.14240 -0.00289 -0.02805 0.01647 -0.01164 2.13076 A43 2.23564 -0.00318 -0.00072 -0.00244 -0.00315 2.23249 A44 2.04071 0.00343 0.00394 -0.00053 0.00342 2.04413 A45 2.00637 -0.00026 -0.00302 0.00284 -0.00017 2.00620 A46 1.97297 -0.00208 -0.00326 -0.00160 -0.00487 1.96810 A47 2.18456 0.00073 -0.00048 0.00084 0.00037 2.18493 A48 2.12349 0.00137 0.00424 0.00061 0.00487 2.12835 A49 1.95490 -0.00062 -0.00184 -0.00001 -0.00186 1.95304 A50 2.09269 0.00091 0.00336 -0.00010 0.00327 2.09597 A51 2.23559 -0.00029 -0.00158 0.00014 -0.00143 2.23416 A52 2.00235 -0.00017 0.00210 -0.00236 -0.00027 2.00208 A53 2.10224 -0.00059 -0.00583 0.00360 -0.00223 2.10001 A54 2.17859 0.00076 0.00373 -0.00126 0.00247 2.18106 A55 2.11364 0.00171 0.00490 -0.00005 0.00485 2.11849 A56 2.08831 -0.00085 -0.00124 -0.00074 -0.00198 2.08633 A57 2.08122 -0.00086 -0.00366 0.00079 -0.00286 2.07836 A58 2.10479 0.00059 0.00237 -0.00047 0.00190 2.10669 A59 2.10761 -0.00067 -0.00365 0.00086 -0.00279 2.10482 A60 2.07078 0.00007 0.00129 -0.00039 0.00090 2.07168 A61 2.08737 0.00068 0.00270 -0.00053 0.00217 2.08954 A62 2.09798 0.00037 0.00220 -0.00002 0.00218 2.10016 A63 2.09784 -0.00106 -0.00490 0.00055 -0.00435 2.09349 A64 2.10045 -0.00164 -0.00619 0.00103 -0.00516 2.09529 A65 2.09150 0.00046 0.00199 -0.00006 0.00193 2.09344 A66 2.09123 0.00118 0.00420 -0.00096 0.00323 2.09446 A67 2.08504 0.00121 0.00462 -0.00069 0.00393 2.08897 A68 2.09726 -0.00116 -0.00513 0.00061 -0.00452 2.09274 A69 2.10089 -0.00006 0.00051 0.00007 0.00059 2.10147 A70 2.10751 0.00001 0.00016 -0.00014 0.00002 2.10753 A71 2.08183 -0.00081 -0.00532 0.00140 -0.00392 2.07791 A72 2.09385 0.00079 0.00516 -0.00126 0.00390 2.09775 A73 3.13268 0.00086 0.00964 -0.00915 0.00049 3.13317 A74 3.14162 0.00001 0.00036 -0.00097 -0.00061 3.14102 D1 -0.01284 -0.00003 -0.00799 0.02246 0.01443 0.00160 D2 3.05866 0.00042 0.00093 0.01997 0.02088 3.07953 D3 0.00283 0.00009 0.00900 -0.02346 -0.01448 -0.01165 D4 -3.14089 -0.00009 0.00029 -0.00714 -0.00683 3.13546 D5 -3.01067 0.00212 0.01377 -0.00128 0.01250 -2.99817 D6 -0.95868 -0.00271 0.00538 -0.00027 0.00510 -0.95357 D7 1.19057 0.00271 0.00138 0.00619 0.00758 1.19815 D8 0.00391 -0.00005 -0.00225 0.00635 0.00409 0.00800 D9 3.13148 0.00015 0.00072 0.00391 0.00463 3.13611 D10 -0.01134 -0.00000 0.00053 -0.00515 -0.00460 -0.01594 D11 -3.14096 -0.00018 -0.00436 -0.00172 -0.00604 3.13619 D12 -0.01173 -0.00008 -0.00237 0.00116 -0.00123 -0.01296 D13 -3.03608 -0.00024 0.00890 -0.00693 0.00206 -3.03402 D14 0.00480 0.00010 0.00294 -0.00476 -0.00181 0.00299 D15 -3.12306 -0.00010 0.00004 -0.00238 -0.00234 -3.12540 D16 0.01528 0.00010 0.00123 0.00279 0.00403 0.01931 D17 -3.13755 0.00025 0.00578 -0.00045 0.00533 -3.13221 D18 3.02808 -0.00008 -0.01270 0.01202 -0.00064 3.02744 D19 -0.12475 0.00007 -0.00815 0.00878 0.00066 -0.12408 D20 1.74386 -0.00069 -0.01935 0.00526 -0.01408 1.72977 D21 -0.38473 0.00009 -0.01476 0.00904 -0.00573 -0.39046 D22 -2.46071 0.00024 -0.01610 0.00909 -0.00701 -2.46772 D23 -1.25603 -0.00077 -0.00458 -0.00527 -0.00984 -1.26587 D24 2.89857 0.00001 0.00001 -0.00149 -0.00148 2.89709 D25 0.82259 0.00016 -0.00133 -0.00143 -0.00277 0.81983 D26 0.01944 -0.00001 0.00464 -0.01468 -0.01007 0.00937 D27 -3.05483 -0.00042 -0.00376 -0.01231 -0.01609 -3.07091 D28 -0.01757 0.00006 0.00234 -0.00353 -0.00120 -0.01877 D29 3.12663 0.00012 0.00209 0.00286 0.00493 3.13157 D30 1.18445 0.00018 -0.00489 0.03041 0.02553 1.20998 D31 -0.90109 0.00475 0.00701 0.03196 0.03896 -0.86213 D32 -2.98345 -0.00344 -0.00842 0.02458 0.01615 -2.96730 D33 -2.99722 -0.00045 -0.00935 0.02548 0.01614 -2.98108 D34 1.20043 0.00411 0.00255 0.02703 0.02957 1.23000 D35 -0.88194 -0.00408 -0.01288 0.01965 0.00677 -0.87517 D36 -0.90803 -0.00059 -0.01064 0.02895 0.01831 -0.88972 D37 -2.99357 0.00398 0.00126 0.03050 0.03175 -2.96182 D38 1.20725 -0.00421 -0.01416 0.02312 0.00894 1.21619 D39 -0.20376 0.00243 0.12201 -0.00095 0.12103 -0.08273 D40 3.03977 0.00388 0.13899 -0.00125 0.13777 -3.10564 D41 1.79445 0.00277 0.11571 -0.00043 0.11523 1.90968 D42 -1.24520 0.00422 0.13269 -0.00073 0.13197 -1.11323 D43 -2.39283 0.00485 0.13507 -0.00128 0.13378 -2.25906 D44 0.85070 0.00631 0.15204 -0.00158 0.15051 1.00121 D45 0.19927 0.00154 0.01261 -0.00280 0.00984 0.20911 D46 -2.97695 0.00161 0.02131 -0.00750 0.01383 -2.96313 D47 -1.82031 -0.00054 0.00849 0.00147 0.00996 -1.81035 D48 1.28665 -0.00047 0.01718 -0.00322 0.01394 1.30059 D49 2.37782 -0.00029 -0.00021 -0.00194 -0.00216 2.37566 D50 -0.79840 -0.00022 0.00848 -0.00663 0.00183 -0.79658 D51 -3.05434 -0.00052 0.01102 -0.00302 0.00795 -3.04639 D52 0.04690 0.00013 -0.00639 0.00890 0.00247 0.04937 D53 -0.01127 -0.00092 -0.00612 -0.00172 -0.00774 -0.01901 D54 3.08997 -0.00027 -0.02353 0.01020 -0.01322 3.07675 D55 -0.02466 0.00287 0.01537 0.00024 0.01564 -0.00902 D56 3.08153 -0.00130 -0.00868 0.00016 -0.00854 3.07299 D57 -3.06583 0.00485 0.03263 -0.00007 0.03262 -3.03322 D58 0.04036 0.00069 0.00858 -0.00015 0.00844 0.04879 D59 3.12900 0.00095 0.00786 0.00808 0.01594 -3.13824 D60 -0.03648 0.00026 -0.00206 0.00272 0.00067 -0.03581 D61 0.02686 0.00034 0.02475 -0.00359 0.02119 0.04805 D62 -3.13862 -0.00035 0.01484 -0.00895 0.00592 -3.13270 D63 -3.10975 -0.00018 -0.00362 -0.00643 -0.01002 -3.11978 D64 0.06499 -0.00051 0.00329 -0.00966 -0.00636 0.05864 D65 0.05610 0.00050 0.00634 -0.00099 0.00537 0.06146 D66 -3.05234 0.00017 0.01325 -0.00422 0.00903 -3.04331 D67 -0.02689 -0.00068 -0.00368 -0.00106 -0.00472 -0.03161 D68 3.07993 -0.00034 -0.01090 0.00231 -0.00856 3.07136 D69 3.08456 -0.00396 -0.02851 0.00168 -0.02675 3.05781 D70 -0.02087 0.00004 -0.00378 0.00156 -0.00225 -0.02312 D71 0.03234 0.00009 0.00227 0.00288 0.00517 0.03751 D72 3.09813 0.00045 0.01167 0.00011 0.01179 3.10992 D73 -3.07519 -0.00004 -0.00636 0.00756 0.00120 -3.07399 D74 -0.00940 0.00032 0.00304 0.00479 0.00781 -0.00158 D75 0.00772 -0.00012 -0.00871 0.02112 0.01241 0.02013 D76 -3.13661 -0.00018 -0.00847 0.01442 0.00594 -3.13067 D77 -3.13152 0.00008 0.00083 0.00315 0.00400 -3.12753 D78 0.00733 0.00001 0.00107 -0.00355 -0.00247 0.00486 D79 -3.10803 0.00002 -0.00368 0.00164 -0.00204 -3.11007 D80 0.02903 0.00006 -0.00222 0.00197 -0.00025 0.02879 D81 0.03645 0.00008 -0.00394 0.00870 0.00476 0.04121 D82 -3.10967 0.00013 -0.00248 0.00904 0.00656 -3.10312 D83 3.13769 0.00006 0.00196 -0.00008 0.00187 3.13957 D84 0.00038 0.00005 0.00137 0.00013 0.00149 0.00187 D85 0.00061 0.00002 0.00050 -0.00041 0.00009 0.00070 D86 -3.13670 -0.00000 -0.00009 -0.00020 -0.00029 -3.13700 D87 -3.13774 -0.00008 -0.00175 -0.00039 -0.00214 -3.13988 D88 0.00326 -0.00004 -0.00167 0.00032 -0.00135 0.00191 D89 -0.00059 -0.00002 -0.00030 -0.00007 -0.00037 -0.00096 D90 3.14041 0.00002 -0.00023 0.00065 0.00042 3.14083 D91 -0.00053 0.00001 -0.00018 0.00051 0.00034 -0.00019 D92 -3.14021 -0.00001 -0.00040 0.00015 -0.00025 -3.14046 D93 3.13687 0.00002 0.00039 0.00031 0.00070 3.13757 D94 -0.00281 0.00000 0.00017 -0.00006 0.00012 -0.00269 D95 0.00043 -0.00002 -0.00035 -0.00014 -0.00049 -0.00006 D96 -3.13965 -0.00004 -0.00064 -0.00019 -0.00083 -3.14049 D97 3.14011 -0.00000 -0.00012 0.00023 0.00010 3.14021 D98 0.00003 -0.00001 -0.00042 0.00018 -0.00024 -0.00022 D99 -0.00041 0.00002 0.00054 -0.00033 0.00021 -0.00020 D100 -3.14095 -0.00001 0.00008 -0.00041 -0.00032 -3.14128 D101 3.13968 0.00003 0.00083 -0.00028 0.00055 3.14023 D102 -0.00087 -0.00000 0.00037 -0.00036 0.00002 -0.00085 D103 0.00049 0.00000 -0.00021 0.00043 0.00022 0.00072 D104 -3.14051 -0.00003 -0.00029 -0.00029 -0.00057 -3.14108 D105 3.14104 0.00003 0.00025 0.00051 0.00076 -3.14139 D106 0.00004 -0.00000 0.00017 -0.00021 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.014305 0.000002 NO RMS Force 0.002367 0.000001 NO Maximum Displacement 0.584204 0.000006 NO RMS Displacement 0.092096 0.000004 NO Predicted change in Energy=-5.246802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181117 5.362104 7.779931 2 9 0 0.045883 7.321753 1.071504 3 9 0 2.814705 10.181616 4.797020 4 8 0 2.568064 5.935067 5.059906 5 1 0 1.620583 5.748832 5.066666 6 7 0 4.939841 6.208371 1.638665 7 7 0 4.809072 8.242499 2.657218 8 7 0 4.640563 7.235323 3.557439 9 7 0 1.776657 7.743174 8.788766 10 7 0 0.095694 9.086435 16.089026 11 6 0 4.985326 7.564716 1.532524 12 6 0 4.707748 6.042019 2.930238 13 6 0 4.281418 7.523382 4.925787 14 6 0 2.760382 7.333665 5.160445 15 6 0 1.975419 8.094959 4.041787 16 6 0 1.298893 7.365726 3.062614 17 6 0 0.700408 8.042717 2.009100 18 6 0 0.718492 9.436181 1.920893 19 6 0 1.417647 10.142979 2.879266 20 6 0 2.040625 9.482603 3.905315 21 6 0 2.371026 7.855878 6.484682 22 6 0 2.086690 7.138551 7.629129 23 6 0 1.792006 5.516390 9.414637 24 6 0 1.623574 6.858583 9.788216 25 6 0 1.295048 7.319160 11.139958 26 6 0 1.166977 6.418115 12.207891 27 6 0 0.858423 6.868972 13.480221 28 6 0 0.671688 8.241604 13.705825 29 6 0 0.797767 9.152281 12.644323 30 6 0 1.106750 8.689550 11.377337 31 6 0 0.355505 8.710694 15.012886 32 1 0 5.166105 8.074712 0.597245 33 1 0 4.591414 5.106947 3.456389 34 1 0 1.265236 6.283967 3.082109 35 1 0 0.153693 9.914525 1.122640 36 1 0 2.322758 8.933250 6.596444 37 1 0 1.706347 4.636615 10.036670 38 1 0 1.311391 5.355077 12.053163 39 1 0 0.762014 6.167965 14.300670 40 1 0 0.653372 10.211657 12.821247 41 1 0 1.206463 9.385126 10.552422 42 1 0 4.576543 8.547757 5.139411 43 1 0 4.815673 6.844503 5.593377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307698 0.000000 3 F 5.703235 5.452033 0.000000 4 O 2.806519 4.918501 4.261821 0.000000 5 H 2.797421 4.573301 4.598719 0.965635 0.000000 6 N 6.785415 5.050952 5.502552 4.171919 4.793729 7 N 6.437780 5.103943 3.509476 4.014881 4.710656 8 N 5.233283 5.224789 3.681162 2.871119 3.688861 9 N 2.617409 7.920184 4.791407 4.219002 4.225612 10 N 9.341343 15.120931 11.666269 11.733934 11.617112 11 C 7.193412 4.966856 4.713459 4.576170 5.206639 12 C 5.510506 5.179343 4.919832 3.020790 3.765750 13 C 4.150726 5.730262 3.038755 2.340152 3.201393 14 C 3.329310 4.907961 2.871560 1.415334 1.954388 15 C 4.635141 3.625401 2.372533 2.460271 2.584686 16 C 5.200567 2.352974 3.638006 2.765277 2.595006 17 C 6.533045 1.351768 4.100932 4.151837 3.931583 18 C 7.284621 2.375851 3.636192 5.052932 4.930132 19 C 6.888844 3.620642 2.372983 4.877005 4.912681 20 C 5.657817 4.083963 1.372208 3.767796 3.932711 21 C 2.816495 5.915579 2.907596 2.399651 2.648316 22 C 1.785335 6.870291 4.220319 2.877673 2.952083 23 C 1.687447 8.712988 6.643240 4.443112 4.357554 24 C 2.565836 8.870440 6.113377 4.909364 4.850216 25 C 3.988104 10.145649 7.122913 6.364222 6.281464 26 C 4.663740 11.229094 8.473486 7.300005 7.186849 27 C 6.042638 12.443533 9.497296 8.642729 8.521943 28 C 6.759151 12.683211 9.366055 9.147036 9.041537 29 C 6.319922 11.740797 8.167480 8.426613 8.347538 30 C 5.016721 10.450191 6.960168 7.045037 6.981147 31 C 8.176892 14.013821 10.610146 10.566993 10.454681 32 H 8.237680 5.196973 5.254163 5.589565 6.160858 33 H 4.956576 5.590608 5.541321 2.711272 3.439599 34 H 4.874239 2.570283 4.531384 2.393904 2.085931 35 H 8.315919 2.595516 4.544600 6.096502 5.921157 36 H 3.764809 6.189188 2.244628 3.377903 3.601915 37 H 2.417563 9.504805 7.709048 5.215047 5.093655 38 H 4.360847 11.227920 8.843475 7.128903 7.004412 39 H 6.721853 13.298681 10.518664 9.418480 9.283299 40 H 7.160101 12.115158 8.310264 9.066073 8.999213 41 H 4.982104 9.772015 6.028722 6.627563 6.594517 42 H 4.781087 6.211105 2.427097 3.296431 4.071483 43 H 3.730872 6.589841 3.971697 2.482622 3.418555 6 7 8 9 10 6 N 0.000000 7 N 2.278647 0.000000 8 N 2.196791 1.361322 0.000000 9 N 7.967766 6.858626 5.985537 0.000000 10 N 15.510059 14.259790 13.458198 7.610767 0.000000 11 C 1.361252 1.324913 2.080299 7.936023 15.431003 12 C 1.322762 2.219667 1.349767 6.768130 14.272113 13 C 3.601103 2.437612 1.443724 4.609202 12.024197 14 C 4.291766 3.359949 2.472727 3.781552 11.384492 15 C 4.256995 3.157276 2.841929 4.764145 12.233248 16 C 4.077205 3.640664 3.380623 5.758433 13.194542 17 C 4.634096 4.164264 4.309764 6.871093 14.131502 18 C 5.321484 4.324337 4.785885 7.152179 14.186126 19 C 5.424581 3.893956 4.393355 6.388282 13.317717 20 C 4.925825 3.280229 3.454122 5.190702 12.344331 21 C 5.726864 4.554451 3.755614 2.382180 9.946598 22 C 6.700101 5.774942 4.807316 1.344042 8.906636 23 C 8.417449 7.886512 6.736154 2.313118 7.756942 24 C 8.822447 7.931819 6.933018 1.343442 6.855504 25 C 10.236842 9.228099 8.288190 2.437179 5.390267 26 C 11.224394 10.383092 9.357561 3.717245 4.830195 27 C 12.542600 11.603086 10.625460 4.859746 3.507814 28 C 12.960228 11.797867 10.943231 5.064272 2.593290 29 C 12.122206 10.800951 10.050536 4.220086 3.516137 30 C 10.755954 9.484066 8.703643 2.836388 4.835263 31 C 14.357839 13.142146 12.319323 6.457201 1.169084 32 H 2.149182 2.097407 3.121461 8.871262 16.331807 33 H 2.153753 3.243106 2.131340 6.580790 13.986827 34 H 3.948666 4.071260 3.538905 5.912426 13.356704 35 H 6.075283 5.179107 5.765273 8.131314 14.989390 36 H 6.233270 4.709182 4.182192 2.553583 9.751532 37 H 9.135227 8.779841 7.572538 3.348570 7.682846 38 H 11.061443 10.433349 9.316439 4.071335 5.629310 39 H 13.333500 12.500093 11.471678 5.821672 3.487071 40 H 12.627361 11.155936 10.515436 4.859638 3.500787 41 H 10.172755 8.753207 8.083593 2.476208 5.654821 42 H 4.226101 2.511679 2.056506 4.669530 11.843236 43 H 4.007471 3.251994 2.080492 4.500416 11.724466 11 12 13 14 15 11 C 0.000000 12 C 2.085488 0.000000 13 C 3.465751 2.521589 0.000000 14 C 4.262108 3.230233 1.550680 0.000000 15 C 3.954377 3.593846 2.534914 1.564332 0.000000 16 C 3.996318 3.659237 3.520188 2.556926 1.395796 17 C 4.337757 4.572752 4.647624 3.831087 2.400041 18 C 4.675370 5.334161 5.038117 4.368590 2.806587 19 C 4.603204 5.257874 4.387678 3.859918 2.420113 20 C 4.240247 4.461159 3.146595 2.590624 1.395862 21 C 5.607424 4.624330 2.488032 1.475774 2.486243 22 C 6.764044 5.491075 3.503282 2.566385 3.714313 23 C 8.747608 7.129185 5.511349 4.726351 5.962398 24 C 8.941837 7.563781 5.581157 4.788977 5.888453 25 C 10.294719 8.982045 6.897539 6.156460 7.172783 26 C 11.395523 9.937473 7.996900 7.283109 8.375599 27 C 12.659497 11.260697 9.237072 8.547050 9.583046 28 C 12.932707 11.715001 9.520245 8.843671 9.752685 29 C 11.980321 10.923605 8.623511 7.947809 8.746910 30 C 10.640909 9.556678 7.284295 6.574395 7.410696 31 C 14.299255 13.116945 10.889081 10.234757 11.107128 32 H 1.080520 3.128065 4.452293 5.211472 4.695291 33 H 3.145957 1.079225 2.845063 3.348843 4.014267 34 H 4.228546 3.454344 3.746018 2.767094 2.169109 35 H 5.388347 6.245248 6.100787 5.455230 3.892418 36 H 5.882639 5.242944 2.935161 2.193692 2.711024 37 H 9.573190 7.841234 6.409800 5.671211 6.926123 38 H 11.360641 9.758837 8.020106 7.316007 8.492941 39 H 13.520829 12.036254 10.105038 9.428470 10.508584 40 H 12.377697 11.474141 9.095484 8.450457 9.127275 41 H 9.947475 9.029566 6.676860 5.974661 6.681631 42 H 3.760732 3.343110 1.087234 2.184698 2.859310 43 H 4.127713 2.783512 1.091780 2.156602 3.469600 16 17 18 19 20 16 C 0.000000 17 C 1.387946 0.000000 18 C 2.434579 1.396370 0.000000 19 C 2.785831 2.383846 1.380891 0.000000 20 C 2.396139 2.732232 2.384979 1.370028 0.000000 21 C 3.619429 4.780869 5.104546 4.374790 3.067333 22 C 4.639536 5.858671 6.303572 5.659983 4.400396 23 C 6.634109 7.900374 8.524869 8.016019 6.793032 24 C 6.752506 7.922693 8.328142 7.652663 6.455070 25 C 8.077480 9.178764 9.476569 8.730867 7.587914 26 C 9.195188 10.337910 10.729967 10.047921 8.893094 27 C 10.438742 11.532098 11.841799 11.109101 9.995374 28 C 10.697593 11.698452 11.845414 11.017535 9.973167 29 C 9.759716 10.693390 10.727480 9.834738 8.833123 30 C 8.421642 9.399328 9.493815 8.627069 7.571800 31 C 12.062667 13.025499 13.117103 12.263945 11.261155 32 H 4.640692 4.683674 4.836000 4.851421 4.763833 33 H 4.012210 5.084616 6.008289 5.980592 5.084724 34 H 1.082458 2.136254 3.403499 3.867344 3.392664 35 H 3.401670 2.142049 1.088586 2.176121 3.389742 36 H 3.999173 4.946595 4.968640 4.012491 2.761079 37 H 7.500102 8.778117 9.480376 9.035034 7.822330 38 H 9.212646 10.415370 10.939371 10.348705 9.162733 39 H 11.314450 12.433873 12.803984 12.111113 10.985675 40 H 10.185625 11.027649 10.928098 9.971551 9.052614 41 H 7.757819 8.662939 8.645462 7.713383 6.699952 42 H 4.056263 5.007828 5.102226 4.199002 2.971163 43 H 4.363963 5.587323 6.082008 5.458290 4.184497 21 22 23 24 25 21 C 0.000000 22 C 1.380276 0.000000 23 C 3.793825 2.430285 0.000000 24 C 3.530810 2.225874 1.403358 0.000000 25 C 4.808055 3.603504 2.544342 1.465356 0.000000 26 C 6.022626 4.725460 3.001006 2.501464 1.403127 27 C 7.224924 5.984697 4.385205 3.770473 2.422837 28 C 7.428421 6.336024 5.205400 4.262217 2.796990 29 C 6.488219 5.555952 4.963777 3.755044 2.422960 30 C 5.121667 4.173121 3.793508 2.478881 1.403486 31 C 8.804732 7.745225 6.603598 5.686431 4.221218 32 H 6.520910 7.733472 9.781409 9.924840 11.256320 33 H 4.653740 5.273785 6.595836 7.208907 8.648535 34 H 3.907836 4.698988 6.400592 6.740213 8.124128 35 H 6.156792 7.333274 9.528110 9.305458 10.410825 36 H 1.084229 2.084013 4.460812 3.870466 4.930010 37 H 4.839635 3.492936 1.080864 2.237348 2.929584 38 H 6.195548 4.832593 2.686788 2.736417 2.166064 39 H 8.156447 6.870681 5.035747 4.645587 3.405800 40 H 6.975105 6.201329 5.911600 4.624249 3.406614 41 H 4.499035 3.790454 4.074865 2.672341 2.149712 42 H 2.674464 3.792614 5.934677 5.760618 6.948686 43 H 2.791703 3.417323 5.050592 5.271278 6.586704 26 27 28 29 30 26 C 0.000000 27 C 1.384666 0.000000 28 C 2.411271 1.403526 0.000000 29 C 2.793288 2.432264 1.404285 0.000000 30 C 2.419270 2.792543 2.410766 1.383779 0.000000 31 C 3.712466 2.448251 1.424229 2.449630 3.712417 32 H 12.391305 13.637485 13.858662 12.859845 11.535457 33 H 9.488663 10.840533 11.412329 10.731944 9.365860 34 H 9.127298 10.422498 10.818872 9.994083 8.638446 35 H 11.667666 12.746837 12.704469 11.564819 10.371484 36 H 6.257002 7.334297 7.331283 6.241027 4.939129 37 H 2.859872 4.190518 5.246824 5.293073 4.310822 38 H 1.083903 2.129214 3.387115 3.877117 3.408420 39 H 2.146227 1.083439 2.159161 3.413342 3.875966 40 H 3.876979 3.413186 2.159612 1.083711 2.146448 41 H 3.397836 3.876102 3.396701 2.144131 1.083629 42 H 8.131662 9.285034 9.419399 8.424269 7.139418 43 H 7.566148 8.823986 9.216090 8.437135 7.114387 31 32 33 34 35 31 C 0.000000 32 H 15.210426 0.000000 33 H 12.825075 4.160841 0.000000 34 H 12.209016 4.959647 3.548087 0.000000 35 H 13.943776 5.365185 6.946406 4.272704 0.000000 36 H 8.646162 6.694184 5.444937 4.526324 5.969110 37 H 6.571578 10.625120 7.200342 7.160605 10.475066 38 H 4.575352 12.389241 9.204600 9.019135 11.899797 39 H 2.671698 14.519489 11.549394 11.230441 13.713761 40 H 2.672995 13.204451 11.369556 10.519123 11.713043 41 H 4.590722 10.793586 8.950664 8.088648 9.503125 42 H 10.739145 4.604631 3.830398 4.507992 6.128956 43 H 10.587867 5.157282 2.763351 4.384778 7.151684 36 37 38 39 40 36 H 0.000000 37 H 5.538609 0.000000 38 H 6.603179 2.176793 0.000000 39 H 8.332936 4.628012 2.452323 0.000000 40 H 6.570338 6.320105 4.960778 4.307197 0.000000 41 H 4.135223 4.802524 4.301689 4.959538 2.477222 42 H 2.711291 6.893345 8.285795 10.205033 8.784671 43 H 3.403474 5.855384 7.498481 9.628437 8.994698 41 42 43 41 H 0.000000 42 H 6.431121 0.000000 43 H 6.638771 1.778860 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3462007 0.0568970 0.0543009 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4762230238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.049767 -0.022245 0.012701 Rot= 0.999998 0.000343 -0.000150 -0.001937 Ang= 0.23 deg. B after Tr= 0.011589 -0.012984 0.008549 Rot= 1.000000 0.000516 -0.000164 -0.000052 Ang= 0.06 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2548 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1107 496. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61717833 A.U. after 18 cycles NFock= 18 Conv=0.82D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.001185399 -0.000516682 -0.000976261 2 9 0.000237818 0.000496383 0.000363397 3 9 0.000669566 -0.001054302 0.001044149 4 8 0.001480876 -0.000696853 -0.000245344 5 1 -0.001380004 0.000046506 -0.000158092 6 7 -0.000798603 0.001196890 0.000640998 7 7 -0.000230878 -0.001345850 -0.000417001 8 7 -0.000027147 -0.000034074 0.001901520 9 7 -0.000360986 -0.000410088 0.000621350 10 7 0.000114910 0.000187215 -0.000536040 11 6 0.000691949 0.000144473 -0.001284070 12 6 0.000766958 0.000291171 -0.000231066 13 6 -0.000498510 0.000213926 -0.001262330 14 6 -0.000354027 0.000713897 -0.000580816 15 6 0.000404507 0.000625748 0.000821882 16 6 -0.000492095 0.000229532 0.000170142 17 6 -0.000143540 -0.000043192 -0.000244761 18 6 0.000323528 -0.000059165 0.000078536 19 6 -0.000452868 -0.001307093 -0.000306320 20 6 -0.000006515 -0.000261062 0.000118658 21 6 0.000047263 0.000012917 0.000281697 22 6 0.001019308 0.000460282 -0.000087735 23 6 0.001188811 0.000607646 0.000749540 24 6 -0.000767009 0.000160071 -0.000498066 25 6 -0.000044451 -0.000226963 -0.000169126 26 6 -0.000102500 0.001044319 0.000143630 27 6 0.000078505 0.000539955 -0.000776887 28 6 -0.000041482 0.000560899 -0.000007321 29 6 0.000197734 -0.001174053 -0.000163335 30 6 -0.000068690 -0.000244826 0.000325228 31 6 -0.000229208 -0.000471325 0.001016581 32 1 0.000152396 0.000287290 -0.000651186 33 1 -0.000169515 -0.000628900 0.000307806 34 1 0.000159499 -0.000443989 -0.000327553 35 1 -0.000176164 0.000231401 -0.000295868 36 1 -0.000156513 0.000803351 -0.000210806 37 1 -0.000038271 -0.000314692 0.000479601 38 1 0.000147459 -0.000683888 -0.000187087 39 1 -0.000082686 -0.000261866 0.000554282 40 1 -0.000105553 0.000527497 0.000221658 41 1 0.000093487 0.000181300 -0.000545094 42 1 0.000043750 0.001026649 -0.000168017 43 1 0.000094286 -0.000410454 0.000489530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901520 RMS 0.000588560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240103 RMS 0.000543466 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.80D-04 DEPred=-5.25D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.61D-01 DXMaxT set to 2.35D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00972 0.01090 0.01162 0.01214 Eigenvalues --- 0.01389 0.01458 0.01561 0.01589 0.01664 Eigenvalues --- 0.01753 0.01799 0.01801 0.01828 0.01985 Eigenvalues --- 0.02015 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02147 0.02167 0.02172 0.02172 0.02180 Eigenvalues --- 0.02200 0.02209 0.02212 0.02232 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02446 0.02478 Eigenvalues --- 0.02539 0.03093 0.04443 0.05495 0.06274 Eigenvalues --- 0.07153 0.07465 0.09292 0.12276 0.12810 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16159 Eigenvalues --- 0.16322 0.17327 0.19027 0.22003 0.22079 Eigenvalues --- 0.22178 0.22986 0.23474 0.23533 0.23660 Eigenvalues --- 0.23765 0.24101 0.24730 0.24876 0.24935 Eigenvalues --- 0.24983 0.24994 0.24998 0.24999 0.25267 Eigenvalues --- 0.26363 0.26730 0.26946 0.27753 0.34173 Eigenvalues --- 0.34209 0.34746 0.34832 0.34879 0.35039 Eigenvalues --- 0.35136 0.35156 0.35197 0.35314 0.35446 Eigenvalues --- 0.35588 0.35634 0.36240 0.36492 0.39477 Eigenvalues --- 0.39531 0.41328 0.41406 0.41737 0.42291 Eigenvalues --- 0.43368 0.44170 0.44894 0.45135 0.45408 Eigenvalues --- 0.46022 0.46667 0.46686 0.47623 0.48447 Eigenvalues --- 0.48654 0.50100 0.51200 0.51544 0.51683 Eigenvalues --- 0.53145 0.53752 0.54131 0.54964 0.56487 Eigenvalues --- 0.58457 0.62516 1.22488 RFO step: Lambda=-1.62871378D-04 EMin= 2.48549713D-03 Quartic linear search produced a step of -0.33533. Iteration 1 RMS(Cart)= 0.02981446 RMS(Int)= 0.00024501 Iteration 2 RMS(Cart)= 0.00051423 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37379 0.00043 0.00299 -0.00271 0.00028 3.37407 R2 3.18881 0.00094 0.00403 -0.00309 0.00094 3.18976 R3 2.55447 -0.00063 -0.00276 0.00267 -0.00009 2.55438 R4 2.59310 0.00052 -0.00451 0.00632 0.00181 2.59491 R5 1.82479 0.00134 0.00112 0.00043 0.00155 1.82634 R6 2.67459 0.00066 0.00334 -0.00351 -0.00017 2.67442 R7 2.57239 -0.00054 -0.00009 -0.00057 -0.00066 2.57174 R8 2.49966 0.00046 -0.00049 0.00058 0.00009 2.49974 R9 2.57253 0.00066 0.00138 -0.00130 0.00008 2.57261 R10 2.50372 0.00021 -0.00032 0.00059 0.00027 2.50400 R11 2.55069 0.00000 0.00068 -0.00054 0.00014 2.55083 R12 2.72824 -0.00014 -0.00095 0.00080 -0.00016 2.72809 R13 2.53987 0.00022 -0.00167 0.00241 0.00074 2.54061 R14 2.53874 -0.00056 0.00120 -0.00209 -0.00089 2.53785 R15 2.20925 -0.00046 -0.00013 -0.00010 -0.00023 2.20902 R16 2.04189 0.00073 0.00067 0.00047 0.00115 2.04303 R17 2.03944 0.00071 0.00067 0.00059 0.00126 2.04070 R18 2.93036 0.00021 -0.00071 0.00133 0.00062 2.93098 R19 2.05457 0.00095 0.00091 0.00067 0.00158 2.05615 R20 2.06316 0.00060 0.00070 0.00051 0.00121 2.06438 R21 2.95616 -0.00204 -0.00022 -0.00414 -0.00436 2.95180 R22 2.78881 0.00055 -0.00027 0.00141 0.00114 2.78995 R23 2.63767 0.00033 -0.00043 0.00116 0.00074 2.63842 R24 2.63780 -0.00230 0.00016 -0.00311 -0.00295 2.63485 R25 2.62284 0.00022 0.00038 -0.00016 0.00024 2.62308 R26 2.04555 0.00043 0.00053 0.00029 0.00081 2.04636 R27 2.63876 -0.00019 0.00179 -0.00279 -0.00100 2.63776 R28 2.60951 -0.00032 -0.00391 0.00440 0.00048 2.60999 R29 2.05713 0.00041 0.00002 0.00086 0.00088 2.05800 R30 2.58898 -0.00014 -0.00214 0.00253 0.00038 2.58936 R31 2.60834 0.00020 0.00077 -0.00062 0.00015 2.60850 R32 2.04890 0.00078 0.00045 0.00074 0.00120 2.05009 R33 2.65196 -0.00018 -0.00249 0.00282 0.00033 2.65229 R34 2.04254 0.00054 0.00039 0.00066 0.00104 2.04358 R35 2.76912 -0.00012 0.00018 -0.00043 -0.00025 2.76887 R36 2.65153 -0.00024 -0.00012 -0.00022 -0.00034 2.65119 R37 2.65220 -0.00020 0.00029 -0.00080 -0.00051 2.65170 R38 2.61664 0.00008 -0.00044 0.00078 0.00035 2.61699 R39 2.04828 0.00072 0.00079 0.00053 0.00132 2.04960 R40 2.65228 -0.00018 0.00026 -0.00069 -0.00043 2.65185 R41 2.04740 0.00060 0.00063 0.00048 0.00111 2.04851 R42 2.65371 -0.00018 -0.00013 -0.00012 -0.00026 2.65346 R43 2.69140 0.00037 -0.00004 0.00074 0.00070 2.69211 R44 2.61496 0.00018 -0.00026 0.00073 0.00047 2.61543 R45 2.04792 0.00056 0.00067 0.00035 0.00101 2.04893 R46 2.04776 0.00054 0.00041 0.00066 0.00107 2.04883 A1 1.54945 -0.00012 -0.00120 0.00159 0.00033 1.54978 A2 1.90013 -0.00054 -0.00237 0.00022 -0.00214 1.89799 A3 1.77962 0.00110 0.00232 -0.00111 0.00121 1.78082 A4 1.77147 0.00134 0.00276 -0.00107 0.00169 1.77316 A5 1.91840 -0.00096 -0.00209 0.00091 -0.00118 1.91722 A6 2.10590 0.00055 -0.00038 0.00103 0.00066 2.10656 A7 2.25131 0.00041 0.00196 -0.00150 0.00047 2.25178 A8 1.95191 0.00040 0.00009 0.00099 0.00104 1.95295 A9 2.02538 -0.00138 -0.00289 0.00120 -0.00170 2.02368 A10 2.14525 0.00063 0.00123 -0.00050 0.00072 2.14597 A11 2.11248 0.00075 0.00167 -0.00064 0.00103 2.11351 A12 1.92972 -0.00010 -0.00009 0.00014 0.00005 1.92977 A13 2.21919 0.00002 0.00008 -0.00047 -0.00040 2.21879 A14 2.13422 0.00008 0.00002 0.00038 0.00040 2.13462 A15 1.94231 0.00067 0.00170 -0.00032 0.00138 1.94369 A16 1.88251 -0.00019 0.00026 -0.00106 -0.00080 1.88171 A17 1.91107 -0.00017 0.00007 -0.00037 -0.00030 1.91078 A18 1.93028 -0.00024 -0.00031 -0.00070 -0.00101 1.92928 A19 1.88744 -0.00031 -0.00169 0.00114 -0.00055 1.88689 A20 1.91016 0.00025 -0.00004 0.00134 0.00130 1.91146 A21 1.81670 0.00007 -0.00019 0.00301 0.00283 1.81953 A22 1.94113 0.00041 -0.00008 0.00186 0.00179 1.94292 A23 1.95796 0.00047 0.00013 0.00309 0.00323 1.96119 A24 1.90122 -0.00033 -0.00081 -0.00247 -0.00330 1.89792 A25 1.92974 0.00016 0.00307 -0.00421 -0.00116 1.92858 A26 1.91461 -0.00076 -0.00198 -0.00133 -0.00331 1.91129 A27 2.08359 0.00249 0.00159 0.00294 0.00453 2.08812 A28 2.12971 -0.00324 -0.00430 -0.00135 -0.00565 2.12406 A29 2.06398 0.00074 0.00253 -0.00179 0.00074 2.06472 A30 2.07905 -0.00062 0.00118 -0.00260 -0.00140 2.07765 A31 2.12298 0.00051 -0.00066 0.00212 0.00146 2.12444 A32 2.08026 0.00010 -0.00078 0.00054 -0.00024 2.08002 A33 2.06590 0.00024 0.00095 -0.00058 0.00036 2.06626 A34 2.08828 -0.00023 0.00047 -0.00144 -0.00098 2.08730 A35 2.12835 -0.00001 -0.00139 0.00199 0.00061 2.12896 A36 2.06405 -0.00027 -0.00455 0.00500 0.00045 2.06450 A37 2.06929 0.00020 0.00267 -0.00280 -0.00012 2.06917 A38 2.14922 0.00007 0.00181 -0.00214 -0.00033 2.14889 A39 2.09819 0.00032 0.01023 -0.01164 -0.00144 2.09675 A40 2.05921 -0.00192 0.00226 -0.00668 -0.00441 2.05480 A41 2.09168 0.00208 0.00568 -0.00256 0.00313 2.09480 A42 2.13076 -0.00016 -0.00807 0.00917 0.00109 2.13185 A43 2.23249 0.00090 0.00075 0.00112 0.00187 2.23436 A44 2.04413 -0.00070 0.00053 -0.00249 -0.00195 2.04218 A45 2.00620 -0.00019 -0.00123 0.00138 0.00014 2.00634 A46 1.96810 -0.00028 0.00024 -0.00126 -0.00106 1.96705 A47 2.18493 0.00062 -0.00033 0.00210 0.00177 2.18670 A48 2.12835 -0.00031 0.00018 -0.00043 -0.00025 2.12810 A49 1.95304 -0.00010 -0.00016 -0.00007 -0.00029 1.95275 A50 2.09597 0.00026 0.00034 0.00063 0.00095 2.09692 A51 2.23416 -0.00015 -0.00020 -0.00050 -0.00071 2.23344 A52 2.00208 0.00011 0.00099 -0.00109 -0.00012 2.00195 A53 2.10001 -0.00032 -0.00174 0.00143 -0.00030 2.09971 A54 2.18106 0.00020 0.00076 -0.00032 0.00046 2.18152 A55 2.11849 0.00036 0.00046 0.00057 0.00104 2.11953 A56 2.08633 -0.00018 0.00014 -0.00072 -0.00058 2.08574 A57 2.07836 -0.00018 -0.00060 0.00015 -0.00045 2.07791 A58 2.10669 0.00013 0.00037 -0.00007 0.00031 2.10699 A59 2.10482 -0.00016 -0.00062 0.00012 -0.00050 2.10431 A60 2.07168 0.00003 0.00025 -0.00005 0.00020 2.07187 A61 2.08954 0.00020 0.00042 0.00006 0.00048 2.09002 A62 2.10016 0.00007 0.00021 0.00025 0.00046 2.10062 A63 2.09349 -0.00026 -0.00063 -0.00031 -0.00094 2.09254 A64 2.09529 -0.00040 -0.00091 -0.00015 -0.00106 2.09423 A65 2.09344 0.00000 0.00020 -0.00010 0.00011 2.09354 A66 2.09446 0.00040 0.00071 0.00025 0.00096 2.09541 A67 2.08897 0.00030 0.00065 0.00019 0.00084 2.08981 A68 2.09274 -0.00029 -0.00068 -0.00032 -0.00100 2.09174 A69 2.10147 -0.00001 0.00002 0.00014 0.00016 2.10163 A70 2.10753 -0.00003 0.00006 -0.00017 -0.00011 2.10742 A71 2.07791 -0.00021 -0.00096 0.00021 -0.00075 2.07717 A72 2.09775 0.00024 0.00090 -0.00004 0.00086 2.09860 A73 3.13317 0.00077 0.00395 0.02031 0.02426 3.15743 A74 3.14102 0.00005 0.00036 0.00106 0.00141 3.14243 D1 0.00160 -0.00070 -0.00825 -0.01403 -0.02228 -0.02069 D2 3.07953 -0.00037 -0.00660 -0.00686 -0.01347 3.06607 D3 -0.01165 0.00074 0.00870 0.01454 0.02326 0.01160 D4 3.13546 0.00018 0.00242 0.00346 0.00588 3.14135 D5 -2.99817 0.00032 0.00169 0.00473 0.00642 -2.99175 D6 -0.95357 0.00018 0.00058 0.00442 0.00500 -0.94857 D7 1.19815 -0.00017 -0.00195 0.00634 0.00438 1.20253 D8 0.00800 -0.00033 -0.00233 -0.00434 -0.00668 0.00132 D9 3.13611 -0.00008 -0.00125 0.00003 -0.00121 3.13490 D10 -0.01594 0.00030 0.00177 0.00427 0.00603 -0.00991 D11 3.13619 -0.00001 0.00017 -0.00115 -0.00098 3.13521 D12 -0.01296 0.00000 -0.00060 0.00035 -0.00025 -0.01320 D13 -3.03402 -0.00001 0.00311 -0.00304 0.00009 -3.03393 D14 0.00299 0.00021 0.00186 0.00253 0.00440 0.00739 D15 -3.12540 -0.00003 0.00080 -0.00176 -0.00096 -3.12636 D16 0.01931 -0.00022 -0.00083 -0.00310 -0.00393 0.01538 D17 -3.13221 0.00007 0.00068 0.00200 0.00268 -3.12953 D18 3.02744 -0.00021 -0.00521 0.00090 -0.00430 3.02314 D19 -0.12408 0.00008 -0.00370 0.00600 0.00231 -0.12178 D20 1.72977 -0.00003 -0.00354 0.00222 -0.00131 1.72846 D21 -0.39046 -0.00002 -0.00438 0.00398 -0.00039 -0.39085 D22 -2.46772 -0.00011 -0.00452 0.00320 -0.00132 -2.46905 D23 -1.26587 0.00005 0.00135 -0.00213 -0.00078 -1.26665 D24 2.89709 0.00006 0.00050 -0.00036 0.00014 2.89723 D25 0.81983 -0.00003 0.00036 -0.00115 -0.00079 0.81903 D26 0.00937 0.00045 0.00536 0.00940 0.01475 0.02412 D27 -3.07091 0.00010 0.00379 0.00239 0.00618 -3.06473 D28 -0.01877 0.00012 0.00140 0.00189 0.00329 -0.01548 D29 3.13157 -0.00006 -0.00076 -0.00198 -0.00275 3.12882 D30 1.20998 -0.00029 -0.01065 -0.02633 -0.03698 1.17300 D31 -0.86213 -0.00065 -0.01007 -0.02890 -0.03897 -0.90110 D32 -2.96730 0.00040 -0.00901 -0.02307 -0.03208 -2.99938 D33 -2.98108 -0.00025 -0.00941 -0.02835 -0.03775 -3.01883 D34 1.23000 -0.00061 -0.00883 -0.03092 -0.03975 1.19026 D35 -0.87517 0.00044 -0.00777 -0.02508 -0.03286 -0.90802 D36 -0.88972 -0.00028 -0.01068 -0.02641 -0.03710 -0.92681 D37 -2.96182 -0.00064 -0.01011 -0.02899 -0.03909 -3.00092 D38 1.21619 0.00040 -0.00904 -0.02315 -0.03220 1.18399 D39 -0.08273 0.00000 0.01149 -0.00433 0.00716 -0.07557 D40 -3.10564 0.00002 0.01312 -0.00224 0.01088 -3.09476 D41 1.90968 0.00013 0.01075 -0.00110 0.00964 1.91932 D42 -1.11323 0.00014 0.01238 0.00098 0.01336 -1.09988 D43 -2.25906 -0.00035 0.01279 -0.00865 0.00414 -2.25492 D44 1.00121 -0.00033 0.01442 -0.00657 0.00786 1.00907 D45 0.20911 0.00001 0.00208 -0.00252 -0.00044 0.20868 D46 -2.96313 0.00010 0.00446 -0.00207 0.00239 -2.96074 D47 -1.81035 -0.00047 0.00028 -0.00549 -0.00520 -1.81555 D48 1.30059 -0.00038 0.00266 -0.00504 -0.00238 1.29821 D49 2.37566 0.00032 0.00063 0.00110 0.00173 2.37739 D50 -0.79658 0.00041 0.00301 0.00155 0.00455 -0.79203 D51 -3.04639 0.00031 0.00204 0.00232 0.00436 -3.04203 D52 0.04937 0.00007 -0.00355 0.00355 -0.00001 0.04936 D53 -0.01901 0.00002 -0.00001 0.00033 0.00032 -0.01869 D54 3.07675 -0.00023 -0.00561 0.00156 -0.00405 3.07270 D55 -0.00902 0.00005 0.00132 -0.00161 -0.00028 -0.00931 D56 3.07299 0.00005 -0.00084 -0.00307 -0.00390 3.06908 D57 -3.03322 -0.00005 0.00299 0.00015 0.00314 -3.03008 D58 0.04879 -0.00006 0.00083 -0.00132 -0.00048 0.04831 D59 -3.13824 -0.00005 -0.00199 0.00247 0.00048 -3.13776 D60 -0.03581 0.00002 -0.00110 0.00146 0.00036 -0.03545 D61 0.04805 0.00018 0.00346 0.00123 0.00469 0.05274 D62 -3.13270 0.00025 0.00435 0.00021 0.00457 -3.12814 D63 -3.11978 0.00002 0.00182 -0.00276 -0.00095 -3.12072 D64 0.05864 0.00003 0.00354 -0.00439 -0.00085 0.05779 D65 0.06146 -0.00007 0.00091 -0.00175 -0.00085 0.06062 D66 -3.04331 -0.00005 0.00263 -0.00338 -0.00076 -3.04406 D67 -0.03161 0.00002 0.00001 0.00067 0.00068 -0.03093 D68 3.07136 0.00001 -0.00178 0.00236 0.00058 3.07195 D69 3.05781 -0.00010 -0.00320 -0.00078 -0.00397 3.05384 D70 -0.02312 0.00004 -0.00086 0.00084 -0.00001 -0.02313 D71 0.03751 -0.00022 -0.00076 -0.00383 -0.00459 0.03292 D72 3.10992 0.00014 0.00103 0.00395 0.00498 3.11490 D73 -3.07399 -0.00030 -0.00311 -0.00422 -0.00733 -3.08132 D74 -0.00158 0.00006 -0.00132 0.00356 0.00224 0.00065 D75 0.02013 -0.00067 -0.00788 -0.01290 -0.02077 -0.00064 D76 -3.13067 -0.00049 -0.00561 -0.00881 -0.01442 3.13810 D77 -3.12753 -0.00005 -0.00099 -0.00073 -0.00170 -3.12923 D78 0.00486 0.00013 0.00129 0.00336 0.00465 0.00951 D79 -3.11007 0.00014 -0.00089 0.00702 0.00614 -3.10394 D80 0.02879 0.00013 -0.00086 0.00676 0.00590 0.03469 D81 0.04121 -0.00005 -0.00328 0.00273 -0.00055 0.04066 D82 -3.10312 -0.00006 -0.00326 0.00247 -0.00079 -3.10390 D83 3.13957 0.00001 0.00021 0.00015 0.00035 3.13992 D84 0.00187 0.00001 0.00008 0.00036 0.00044 0.00231 D85 0.00070 0.00002 0.00018 0.00041 0.00059 0.00129 D86 -3.13700 0.00003 0.00006 0.00062 0.00068 -3.13632 D87 -3.13988 0.00000 -0.00003 -0.00011 -0.00014 -3.14002 D88 0.00191 0.00000 -0.00026 0.00029 0.00003 0.00194 D89 -0.00096 -0.00001 -0.00001 -0.00036 -0.00037 -0.00133 D90 3.14083 -0.00001 -0.00024 0.00004 -0.00019 3.14063 D91 -0.00019 -0.00001 -0.00019 -0.00008 -0.00027 -0.00047 D92 -3.14046 -0.00001 -0.00009 -0.00007 -0.00015 -3.14061 D93 3.13757 -0.00002 -0.00007 -0.00029 -0.00036 3.13721 D94 -0.00269 -0.00001 0.00003 -0.00027 -0.00024 -0.00293 D95 -0.00006 -0.00001 0.00002 -0.00028 -0.00027 -0.00033 D96 -3.14049 -0.00001 0.00001 -0.00022 -0.00022 -3.14071 D97 3.14021 -0.00001 -0.00009 -0.00030 -0.00039 3.13982 D98 -0.00022 -0.00001 -0.00010 -0.00024 -0.00034 -0.00055 D99 -0.00020 0.00002 0.00016 0.00033 0.00049 0.00029 D100 -3.14128 0.00000 0.00014 -0.00009 0.00005 -3.14122 D101 3.14023 0.00002 0.00017 0.00027 0.00044 3.14066 D102 -0.00085 0.00000 0.00015 -0.00015 0.00000 -0.00085 D103 0.00072 -0.00001 -0.00016 -0.00000 -0.00017 0.00055 D104 -3.14108 -0.00001 0.00007 -0.00041 -0.00034 -3.14142 D105 -3.14139 0.00001 -0.00015 0.00042 0.00027 -3.14112 D106 0.00000 0.00000 0.00009 0.00001 0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.003240 0.000002 NO RMS Force 0.000543 0.000001 NO Maximum Displacement 0.162354 0.000006 NO RMS Displacement 0.029825 0.000004 NO Predicted change in Energy=-1.402736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179542 5.359800 7.772774 2 9 0 0.026477 7.366019 1.072770 3 9 0 2.824658 10.176935 4.812843 4 8 0 2.572620 5.942865 5.044304 5 1 0 1.625057 5.752717 5.046352 6 7 0 4.962358 6.150038 1.670679 7 7 0 4.799719 8.208808 2.630338 8 7 0 4.644139 7.226026 3.559452 9 7 0 1.766935 7.737897 8.784130 10 7 0 0.086506 9.104191 16.075498 11 6 0 4.991501 7.502864 1.525511 12 6 0 4.733045 6.016603 2.966606 13 6 0 4.275037 7.547540 4.917573 14 6 0 2.756024 7.341877 5.154058 15 6 0 1.967142 8.106912 4.043968 16 6 0 1.284393 7.387166 3.061540 17 6 0 0.687895 8.075578 2.014151 18 6 0 0.714286 9.468934 1.935176 19 6 0 1.419008 10.165787 2.897114 20 6 0 2.039700 9.493531 3.917084 21 6 0 2.364904 7.857409 6.481064 22 6 0 2.084459 7.136559 7.624355 23 6 0 1.817188 5.513167 9.414218 24 6 0 1.626649 6.853388 9.784897 25 6 0 1.296255 7.312515 11.136533 26 6 0 1.188060 6.414023 12.208572 27 6 0 0.876925 6.864525 13.480598 28 6 0 0.667667 8.234293 13.702379 29 6 0 0.774459 9.142220 12.636595 30 6 0 1.085989 8.680153 11.369720 31 6 0 0.348450 8.702562 15.009404 32 1 0 5.166722 7.988798 0.575774 33 1 0 4.627601 5.094287 3.518314 34 1 0 1.247382 6.304951 3.070940 35 1 0 0.150937 9.956059 1.140586 36 1 0 2.309338 8.934923 6.594196 37 1 0 1.745974 4.633478 10.039147 38 1 0 1.350409 5.352401 12.057045 39 1 0 0.795706 6.165160 14.304859 40 1 0 0.612645 10.200106 12.810628 41 1 0 1.170659 9.374003 10.540934 42 1 0 4.553306 8.583155 5.101862 43 1 0 4.817272 6.895774 5.606460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317831 0.000000 3 F 5.690532 5.451533 0.000000 4 O 2.817627 4.927605 4.247876 0.000000 5 H 2.809842 4.576850 4.589910 0.966455 0.000000 6 N 6.753081 5.118498 5.537045 4.139458 4.763466 7 N 6.436367 5.091183 3.540865 3.990200 4.684867 8 N 5.225813 5.246521 3.686376 2.853503 3.673741 9 N 2.616950 7.914073 4.778996 4.225822 4.234625 10 N 9.345399 15.103201 11.640260 11.741465 11.629341 11 C 7.178309 4.987501 4.759456 4.546041 5.176126 12 C 5.481880 5.249697 4.935473 2.998283 3.748942 13 C 4.162868 5.732863 3.004711 2.342918 3.203181 14 C 3.334461 4.909982 2.856343 1.415245 1.953488 15 C 4.636349 3.625344 2.368860 2.459751 2.581479 16 C 5.206460 2.353296 3.636247 2.770719 2.593637 17 C 6.539281 1.351719 4.100504 4.157220 3.932963 18 C 7.287627 2.374674 3.638118 5.055021 4.931449 19 C 6.888249 3.620231 2.376130 4.875891 4.912929 20 C 5.654523 4.082829 1.373166 3.763225 3.929487 21 C 2.817964 5.912643 2.893879 2.402687 2.652451 22 C 1.785481 6.871041 4.206706 2.884419 2.961785 23 C 1.687946 8.730375 6.628603 4.455499 4.378647 24 C 2.566151 8.872682 6.099386 4.919058 4.864698 25 C 3.988504 10.143693 7.108444 6.373406 6.295346 26 C 4.665912 11.236621 8.457823 7.312027 7.205948 27 C 6.044855 12.447046 9.481334 8.654242 8.540043 28 C 6.760821 12.675648 9.351487 9.156515 9.055475 29 C 6.319630 11.723327 8.153836 8.432802 8.356078 30 C 5.015837 10.434399 6.946650 7.050794 6.988952 31 C 8.178984 14.004277 10.596000 10.576676 10.468702 32 H 8.223848 5.201632 5.312812 5.557244 6.126134 33 H 4.915680 5.684346 5.546145 2.696604 3.432739 34 H 4.885639 2.570828 4.529270 2.404480 2.085630 35 H 8.320262 2.593915 4.547862 6.099942 5.924198 36 H 3.766616 6.177301 2.231897 3.379925 3.604233 37 H 2.419085 9.529919 7.694656 5.229369 5.118136 38 H 4.363771 11.245521 8.827684 7.142898 7.027482 39 H 6.725455 13.308717 10.502825 9.432111 9.304724 40 H 7.159867 12.089373 8.298077 9.070909 9.004900 41 H 4.979396 9.746141 6.015932 6.629566 6.596258 42 H 4.812332 6.181195 2.368943 3.301145 4.072972 43 H 3.742960 6.612654 3.919995 2.502503 3.436646 6 7 8 9 10 6 N 0.000000 7 N 2.277264 0.000000 8 N 2.196925 1.361366 0.000000 9 N 7.958217 6.876677 5.986449 0.000000 10 N 15.491926 14.275448 13.451800 7.606224 0.000000 11 C 1.360905 1.325058 2.081877 7.946107 15.437789 12 C 1.322807 2.218847 1.349842 6.753091 14.246633 13 C 3.601075 2.438034 1.443641 4.612708 12.019411 14 C 4.292123 3.361164 2.474100 3.783193 11.380243 15 C 4.293388 3.167368 2.859551 4.758718 12.218391 16 C 4.122185 3.635733 3.400262 5.753598 13.181282 17 C 4.700714 4.159871 4.331462 6.863743 14.111740 18 C 5.397328 4.331504 4.807562 7.142319 14.158949 19 C 5.494153 3.915373 4.413883 6.377512 13.288053 20 C 4.976668 3.305138 3.471684 5.181196 12.320454 21 C 5.727276 4.569453 3.758906 2.382428 9.939755 22 C 6.685940 5.784683 4.804519 1.344435 8.904224 23 C 8.382130 7.885620 6.723379 2.312781 7.762948 24 C 8.801261 7.943126 6.928223 1.342971 6.856371 25 C 10.217341 9.242995 8.284200 2.436450 5.391379 26 C 11.196527 10.392685 9.349391 3.716792 4.837720 27 C 12.517007 11.615660 10.618462 4.859188 3.517722 28 C 12.944123 11.817978 10.941111 5.063988 2.593485 29 C 12.113752 10.825856 10.051903 4.218841 3.507247 30 C 10.747052 9.507405 8.704895 2.834926 4.829402 31 C 14.343121 13.164303 12.318056 6.457299 1.168964 32 H 2.149796 2.098649 3.123660 8.888116 16.349133 33 H 2.154165 3.243202 2.132200 6.549878 13.942157 34 H 3.973133 4.054368 3.553166 5.913020 13.352973 35 H 6.157643 5.184923 5.787302 8.121297 14.959326 36 H 6.247809 4.737236 4.193006 2.553994 9.739853 37 H 9.092654 8.774896 7.556925 3.348570 7.692765 38 H 11.025380 10.436456 9.304205 4.071371 5.641040 39 H 13.303523 12.510118 11.462969 5.821961 3.503716 40 H 12.626223 11.186382 10.520568 4.858759 3.483853 41 H 10.171154 8.780962 8.088261 2.473611 5.646201 42 H 4.226157 2.511829 2.056472 4.694403 11.859362 43 H 4.008435 3.252948 2.080693 4.484564 11.698633 11 12 13 14 15 11 C 0.000000 12 C 2.086271 0.000000 13 C 3.467189 2.521866 0.000000 14 C 4.264930 3.232632 1.551007 0.000000 15 C 3.981739 3.630471 2.530309 1.562023 0.000000 16 C 4.014402 3.712231 3.523426 2.558590 1.396190 17 C 4.368958 4.637864 4.645026 3.830730 2.399502 18 C 4.725233 5.397486 5.026469 4.365120 2.805664 19 C 4.662099 5.310687 4.369711 3.854333 2.419647 20 C 4.288999 4.499616 3.128034 2.583185 1.394302 21 C 5.619806 4.620397 2.487796 1.476378 2.481916 22 C 6.766163 5.473932 3.506309 2.568174 3.711404 23 C 8.733090 7.094178 5.513575 4.730175 5.965701 24 C 8.942119 7.539164 5.584501 4.791531 5.886045 25 C 10.298680 8.957601 6.899554 6.158067 7.168378 26 C 11.392082 9.906503 7.998310 7.285986 8.374581 27 C 12.659436 11.230880 9.237915 8.549278 9.580297 28 C 12.942436 11.691974 9.521427 8.844853 9.746270 29 C 11.996963 10.906354 8.624405 7.947087 8.736567 30 C 10.655866 9.539802 7.285811 6.573769 7.400789 31 C 14.311274 13.094580 10.890235 10.236001 11.100259 32 H 1.081127 3.129490 4.454327 5.214466 4.720130 33 H 3.147210 1.079892 2.846168 3.351136 4.053426 34 H 4.223953 3.499125 3.757762 2.773193 2.170691 35 H 5.440349 6.312636 6.088908 5.452375 3.891988 36 H 5.910698 5.248843 2.932553 2.193472 2.703028 37 H 9.552425 7.801055 6.412366 5.676242 6.932232 38 H 11.348800 9.722113 8.021480 7.320177 8.495711 39 H 13.516874 12.003361 10.106328 9.432108 10.508499 40 H 12.401747 11.462292 9.096677 8.449059 9.114299 41 H 9.968844 9.018491 6.677973 5.971713 6.667119 42 H 3.761559 3.343473 1.088069 2.184883 2.834464 43 H 4.129535 2.783678 1.092421 2.156946 3.468642 16 17 18 19 20 16 C 0.000000 17 C 1.388072 0.000000 18 C 2.434641 1.395842 0.000000 19 C 2.786736 2.383931 1.381145 0.000000 20 C 2.395667 2.731139 2.384383 1.370228 0.000000 21 C 3.616874 4.776324 5.097710 4.366695 3.058864 22 C 4.639201 5.857178 6.299531 5.653835 4.393310 23 C 6.644716 7.912158 8.532324 8.017360 6.790529 24 C 6.753190 7.922089 8.324157 7.645695 6.447650 25 C 8.075347 9.174433 9.468569 8.720336 7.578257 26 C 9.199157 10.341042 10.728449 10.041530 8.885800 27 C 10.440113 11.531773 11.836645 11.099654 9.986217 28 C 10.692307 11.689323 11.831888 11.002224 9.960931 29 C 9.747919 10.676213 10.706574 9.814307 8.817830 30 C 8.410530 9.383531 9.474753 8.608313 7.557309 31 C 12.056438 13.014796 13.101778 12.247231 11.248356 32 H 4.649030 4.704928 4.884973 4.916631 4.817348 33 H 4.079580 5.164482 6.079300 6.033330 5.119531 34 H 1.082888 2.136574 3.403666 3.868556 3.392753 35 H 3.402058 2.141880 1.089049 2.176553 3.389735 36 H 3.990704 4.934000 4.953364 3.997014 2.748031 37 H 7.515507 8.795916 9.493174 9.040021 7.822151 38 H 9.223000 10.426617 10.945443 10.347837 9.158769 39 H 11.320085 12.438763 12.803539 12.104964 10.978681 40 H 10.169001 11.003781 10.900476 9.946313 9.034979 41 H 7.739625 8.638576 8.618373 7.688731 6.681684 42 H 4.034736 4.973227 5.054757 4.146017 2.924158 43 H 4.381703 5.598962 6.077333 5.438910 4.161399 21 22 23 24 25 21 C 0.000000 22 C 1.380357 0.000000 23 C 3.794582 2.431141 0.000000 24 C 3.531060 2.226593 1.403531 0.000000 25 C 4.807527 3.603834 2.544679 1.465223 0.000000 26 C 6.022680 4.726589 3.002625 2.501920 1.402947 27 C 7.224499 5.985627 4.386993 3.770997 2.423051 28 C 7.427654 6.336774 5.207134 4.263005 2.797921 29 C 6.486202 5.555297 4.963972 3.754619 2.422866 30 C 5.119715 4.172215 3.793209 2.478114 1.403218 31 C 8.804144 7.746292 6.605720 5.687593 4.222522 32 H 6.537576 7.740100 9.770682 9.931224 11.267986 33 H 4.640315 5.243855 6.544888 7.167301 8.605560 34 H 3.909978 4.703813 6.417848 6.746987 8.128429 35 H 6.150341 7.329894 9.537750 9.302065 10.402838 36 H 1.084861 2.084685 4.461295 3.870327 4.928628 37 H 4.841153 3.494454 1.081416 2.237606 2.929802 38 H 6.196437 4.834335 2.688543 2.737139 2.166177 39 H 8.157074 6.872673 5.038540 4.646954 3.406649 40 H 6.972949 6.200724 5.912183 4.624259 3.407066 41 H 4.495423 3.787825 4.073517 2.670772 2.149476 42 H 2.686635 3.814553 5.958824 5.786901 6.974250 43 H 2.775569 3.405605 5.040945 5.257490 6.569090 26 27 28 29 30 26 C 0.000000 27 C 1.384849 0.000000 28 C 2.411566 1.403296 0.000000 29 C 2.792370 2.431201 1.404149 0.000000 30 C 2.418561 2.792136 2.411449 1.384027 0.000000 31 C 3.713087 2.448451 1.424601 2.450511 3.713727 32 H 12.394824 13.645543 13.878384 12.887426 11.560260 33 H 9.438895 10.791127 11.369076 10.694649 9.329845 34 H 9.138475 10.431267 10.820625 9.988768 8.633502 35 H 11.667132 12.742078 12.689765 11.541635 10.350722 36 H 6.255672 7.332182 7.328864 6.237741 4.936306 37 H 2.861471 4.192422 5.248608 5.293329 4.310636 38 H 1.084601 2.130072 3.388002 3.876896 3.408264 39 H 2.147159 1.084026 2.158862 3.412688 3.876144 40 H 3.876596 3.412448 2.159321 1.084247 2.147214 41 H 3.397470 3.876259 3.398040 2.145342 1.084197 42 H 8.156920 9.309817 9.443982 8.447748 7.163640 43 H 7.549248 8.805076 9.195366 8.415085 7.093775 31 32 33 34 35 31 C 0.000000 32 H 15.233347 0.000000 33 H 12.781859 4.162618 0.000000 34 H 12.209976 4.941905 3.618250 0.000000 35 H 13.926751 5.417308 7.023598 4.273061 0.000000 36 H 8.643773 6.729130 5.439290 4.523033 5.953426 37 H 6.573733 10.607315 7.144045 7.183197 10.490873 38 H 4.576453 12.382828 9.149674 9.037037 11.908043 39 H 2.671110 14.523058 11.496945 11.243864 13.714399 40 H 2.673397 13.240889 11.337387 10.508883 11.681721 41 H 4.592829 10.825513 8.920964 8.076247 9.473393 42 H 10.763571 4.605976 3.832145 4.499332 6.079262 43 H 10.566466 5.159905 2.764359 4.418377 7.147312 36 37 38 39 40 36 H 0.000000 37 H 5.539630 0.000000 38 H 6.602783 2.178356 0.000000 39 H 8.331686 4.630913 2.453760 0.000000 40 H 6.566847 6.320829 4.961091 4.306625 0.000000 41 H 4.131117 4.801599 4.301649 4.960281 2.478978 42 H 2.717755 6.917937 8.310890 10.230416 8.807293 43 H 3.379865 5.848040 7.484062 9.610876 8.972041 41 42 43 41 H 0.000000 42 H 6.453778 0.000000 43 H 6.617284 1.780885 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3433332 0.0570419 0.0542912 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2808.5955710250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.051711 0.025288 -0.013347 Rot= 0.999998 -0.000435 0.000102 0.001853 Ang= -0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3326 1161. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3261 364. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61727958 A.U. after 18 cycles NFock= 18 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000678932 -0.000358028 -0.000612613 2 9 0.000315375 0.000376587 0.000361107 3 9 0.000008404 -0.000042317 0.000481330 4 8 0.000434213 -0.000335230 0.000439844 5 1 -0.000545452 0.000005879 -0.000018249 6 7 0.000169661 0.000572805 0.000641082 7 7 0.000082408 -0.000541900 -0.000343986 8 7 -0.000307709 -0.000050470 0.001225623 9 7 0.000207503 -0.000033459 0.000241055 10 7 0.000048001 -0.000665687 0.000028164 11 6 -0.000124189 0.000293714 -0.000862311 12 6 -0.000041087 -0.000121290 -0.000381624 13 6 0.000181193 -0.000264171 -0.000411376 14 6 0.000301391 0.000775629 -0.000570244 15 6 0.000028311 -0.000463535 -0.000032475 16 6 -0.000215337 0.000145622 0.000263522 17 6 -0.000259565 -0.000449929 -0.000176747 18 6 0.000203499 0.000609126 0.000098605 19 6 -0.000178682 -0.001193451 -0.000041902 20 6 0.000048328 0.000570065 -0.000323056 21 6 -0.000244616 0.000013456 0.000241510 22 6 -0.000523712 0.000373942 -0.000063210 23 6 -0.000628988 0.000271024 0.000336287 24 6 0.000390278 -0.000084663 -0.000379252 25 6 0.000050873 -0.000233652 -0.000026333 26 6 -0.000081115 0.000354430 0.000196317 27 6 0.000103761 0.000089194 -0.000637011 28 6 -0.000019709 -0.000585944 0.000403275 29 6 0.000048181 -0.000358229 -0.000132656 30 6 -0.000135048 0.000159069 0.000340029 31 6 -0.000079431 0.001401653 -0.000218155 32 1 0.000078944 0.000101498 -0.000218248 33 1 -0.000057533 -0.000173482 0.000079029 34 1 0.000116698 -0.000180131 -0.000175408 35 1 -0.000021429 0.000089656 -0.000060687 36 1 -0.000035537 0.000231222 -0.000044170 37 1 -0.000061741 -0.000067657 0.000146843 38 1 0.000064701 -0.000248729 -0.000090363 39 1 -0.000024570 -0.000101437 0.000170954 40 1 -0.000043388 0.000213856 0.000087284 41 1 0.000041525 0.000030594 -0.000152373 42 1 -0.000083010 0.000096432 0.000073861 43 1 0.000109671 -0.000222064 0.000116729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401653 RMS 0.000356976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404985 RMS 0.000227769 Search for a local minimum. Step number 5 out of a maximum of 236 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 3 2 4 5 DE= -1.01D-04 DEPred=-1.40D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.9507D-01 3.8051D-01 Trust test= 7.22D-01 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00932 0.01092 0.01164 0.01198 Eigenvalues --- 0.01378 0.01437 0.01527 0.01572 0.01680 Eigenvalues --- 0.01753 0.01800 0.01828 0.01872 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02179 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02258 0.02278 Eigenvalues --- 0.02317 0.02367 0.02442 0.02460 0.02497 Eigenvalues --- 0.02659 0.04145 0.04499 0.05490 0.06590 Eigenvalues --- 0.07094 0.07539 0.09305 0.12448 0.13054 Eigenvalues --- 0.15986 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16136 Eigenvalues --- 0.16264 0.17179 0.18936 0.22003 0.22116 Eigenvalues --- 0.22429 0.22976 0.23475 0.23538 0.23661 Eigenvalues --- 0.23756 0.24041 0.24801 0.24877 0.24932 Eigenvalues --- 0.24986 0.24995 0.24999 0.25030 0.25619 Eigenvalues --- 0.26362 0.26591 0.27246 0.27748 0.34107 Eigenvalues --- 0.34230 0.34683 0.34777 0.34837 0.35038 Eigenvalues --- 0.35137 0.35150 0.35176 0.35297 0.35412 Eigenvalues --- 0.35586 0.35626 0.35900 0.36260 0.38269 Eigenvalues --- 0.39535 0.41365 0.41408 0.41688 0.42286 Eigenvalues --- 0.43376 0.44158 0.44748 0.45151 0.45370 Eigenvalues --- 0.46031 0.46444 0.46667 0.46705 0.48435 Eigenvalues --- 0.48846 0.49064 0.50722 0.51219 0.51584 Eigenvalues --- 0.53180 0.53372 0.53770 0.54965 0.56336 Eigenvalues --- 0.58419 0.62334 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.13201379D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67914 0.32086 Iteration 1 RMS(Cart)= 0.01338801 RMS(Int)= 0.00008845 Iteration 2 RMS(Cart)= 0.00012299 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37407 0.00027 -0.00009 0.00073 0.00065 3.37472 R2 3.18976 0.00052 -0.00030 0.00130 0.00100 3.19075 R3 2.55438 -0.00060 0.00003 -0.00056 -0.00053 2.55385 R4 2.59491 0.00030 -0.00058 0.00160 0.00102 2.59593 R5 1.82634 0.00053 -0.00050 0.00149 0.00099 1.82733 R6 2.67442 0.00031 0.00005 0.00026 0.00031 2.67473 R7 2.57174 -0.00016 0.00021 -0.00060 -0.00039 2.57135 R8 2.49974 0.00012 -0.00003 0.00024 0.00021 2.49995 R9 2.57261 0.00057 -0.00003 0.00071 0.00068 2.57329 R10 2.50400 -0.00002 -0.00009 0.00017 0.00008 2.50408 R11 2.55083 0.00011 -0.00005 0.00016 0.00011 2.55094 R12 2.72809 -0.00020 0.00005 -0.00033 -0.00028 2.72781 R13 2.54061 -0.00017 -0.00024 0.00033 0.00009 2.54071 R14 2.53785 -0.00032 0.00029 -0.00095 -0.00067 2.53718 R15 2.20902 -0.00021 0.00007 -0.00023 -0.00016 2.20886 R16 2.04303 0.00025 -0.00037 0.00110 0.00073 2.04376 R17 2.04070 0.00019 -0.00040 0.00105 0.00065 2.04135 R18 2.93098 -0.00003 -0.00020 0.00037 0.00017 2.93115 R19 2.05615 0.00008 -0.00051 0.00116 0.00065 2.05681 R20 2.06438 0.00026 -0.00039 0.00113 0.00074 2.06511 R21 2.95180 -0.00056 0.00140 -0.00369 -0.00229 2.94951 R22 2.78995 0.00004 -0.00037 0.00094 0.00057 2.79052 R23 2.63842 -0.00001 -0.00024 0.00046 0.00022 2.63864 R24 2.63485 -0.00014 0.00095 -0.00182 -0.00087 2.63398 R25 2.62308 0.00006 -0.00008 0.00022 0.00015 2.62322 R26 2.04636 0.00017 -0.00026 0.00079 0.00053 2.04689 R27 2.63776 0.00016 0.00032 -0.00047 -0.00015 2.63761 R28 2.60999 -0.00057 -0.00015 -0.00024 -0.00039 2.60959 R29 2.05800 0.00010 -0.00028 0.00069 0.00041 2.05841 R30 2.58936 -0.00049 -0.00012 -0.00025 -0.00037 2.58899 R31 2.60850 -0.00038 -0.00005 -0.00038 -0.00043 2.60807 R32 2.05009 0.00023 -0.00038 0.00090 0.00052 2.05061 R33 2.65229 -0.00016 -0.00011 0.00008 -0.00002 2.65227 R34 2.04358 0.00014 -0.00033 0.00085 0.00051 2.04409 R35 2.76887 -0.00001 0.00008 -0.00018 -0.00010 2.76877 R36 2.65119 -0.00015 0.00011 -0.00038 -0.00027 2.65091 R37 2.65170 0.00014 0.00016 -0.00013 0.00004 2.65173 R38 2.61699 -0.00015 -0.00011 0.00003 -0.00008 2.61690 R39 2.04960 0.00027 -0.00042 0.00121 0.00078 2.05038 R40 2.65185 0.00011 0.00014 -0.00013 0.00001 2.65185 R41 2.04851 0.00020 -0.00036 0.00097 0.00061 2.04913 R42 2.65346 -0.00011 0.00008 -0.00029 -0.00021 2.65325 R43 2.69211 0.00007 -0.00023 0.00052 0.00030 2.69240 R44 2.61543 -0.00013 -0.00015 0.00012 -0.00003 2.61541 R45 2.04893 0.00023 -0.00033 0.00096 0.00063 2.04956 R46 2.04883 0.00014 -0.00034 0.00085 0.00051 2.04934 A1 1.54978 -0.00031 -0.00011 -0.00032 -0.00040 1.54938 A2 1.89799 -0.00020 0.00069 -0.00194 -0.00125 1.89674 A3 1.78082 0.00069 -0.00039 0.00235 0.00196 1.78278 A4 1.77316 0.00070 -0.00054 0.00290 0.00236 1.77552 A5 1.91722 -0.00052 0.00038 -0.00184 -0.00146 1.91576 A6 2.10656 -0.00005 -0.00021 0.00032 0.00011 2.10667 A7 2.25178 0.00057 -0.00015 0.00149 0.00134 2.25312 A8 1.95295 -0.00010 -0.00033 0.00031 -0.00000 1.95295 A9 2.02368 -0.00075 0.00055 -0.00313 -0.00258 2.02110 A10 2.14597 0.00037 -0.00023 0.00144 0.00121 2.14717 A11 2.11351 0.00039 -0.00033 0.00169 0.00136 2.11487 A12 1.92977 -0.00011 -0.00001 -0.00027 -0.00028 1.92949 A13 2.21879 0.00004 0.00013 -0.00013 0.00000 2.21879 A14 2.13462 0.00007 -0.00013 0.00041 0.00028 2.13490 A15 1.94369 -0.00007 -0.00044 0.00076 0.00031 1.94400 A16 1.88171 -0.00001 0.00026 -0.00126 -0.00100 1.88070 A17 1.91078 0.00011 0.00010 0.00090 0.00099 1.91177 A18 1.92928 -0.00011 0.00032 -0.00182 -0.00150 1.92778 A19 1.88689 0.00006 0.00018 0.00036 0.00054 1.88743 A20 1.91146 0.00003 -0.00042 0.00111 0.00069 1.91215 A21 1.81953 -0.00004 -0.00091 0.00221 0.00130 1.82083 A22 1.94292 0.00021 -0.00057 0.00122 0.00064 1.94356 A23 1.96119 -0.00013 -0.00104 0.00073 -0.00031 1.96089 A24 1.89792 0.00000 0.00106 -0.00204 -0.00097 1.89694 A25 1.92858 0.00027 0.00037 0.00017 0.00054 1.92912 A26 1.91129 -0.00028 0.00106 -0.00218 -0.00111 1.91018 A27 2.08812 0.00055 -0.00145 0.00312 0.00167 2.08979 A28 2.12406 -0.00071 0.00181 -0.00400 -0.00219 2.12187 A29 2.06472 0.00016 -0.00024 0.00066 0.00042 2.06514 A30 2.07765 -0.00019 0.00045 -0.00113 -0.00068 2.07697 A31 2.12444 0.00018 -0.00047 0.00110 0.00063 2.12508 A32 2.08002 0.00001 0.00008 -0.00020 -0.00013 2.07990 A33 2.06626 0.00008 -0.00012 0.00033 0.00021 2.06647 A34 2.08730 -0.00010 0.00031 -0.00088 -0.00056 2.08674 A35 2.12896 0.00002 -0.00020 0.00060 0.00041 2.12937 A36 2.06450 -0.00024 -0.00014 -0.00019 -0.00034 2.06416 A37 2.06917 0.00017 0.00004 0.00034 0.00038 2.06955 A38 2.14889 0.00007 0.00011 -0.00015 -0.00004 2.14885 A39 2.09675 0.00050 0.00046 -0.00014 0.00032 2.09707 A40 2.05480 -0.00020 0.00142 -0.00274 -0.00132 2.05348 A41 2.09480 0.00046 -0.00100 0.00243 0.00143 2.09623 A42 2.13185 -0.00025 -0.00035 0.00028 -0.00007 2.13178 A43 2.23436 -0.00037 -0.00060 0.00001 -0.00059 2.23377 A44 2.04218 0.00013 0.00063 -0.00062 0.00001 2.04219 A45 2.00634 0.00025 -0.00005 0.00067 0.00062 2.00696 A46 1.96705 0.00022 0.00034 -0.00018 0.00018 1.96722 A47 2.18670 -0.00032 -0.00057 0.00039 -0.00019 2.18651 A48 2.12810 0.00009 0.00008 -0.00009 -0.00002 2.12809 A49 1.95275 -0.00002 0.00009 -0.00021 -0.00008 1.95266 A50 2.09692 0.00010 -0.00031 0.00090 0.00060 2.09752 A51 2.23344 -0.00008 0.00023 -0.00075 -0.00051 2.23293 A52 2.00195 0.00021 0.00004 0.00031 0.00036 2.00232 A53 2.09971 -0.00021 0.00010 -0.00060 -0.00050 2.09921 A54 2.18152 -0.00000 -0.00015 0.00029 0.00014 2.18165 A55 2.11953 0.00008 -0.00033 0.00080 0.00047 2.12000 A56 2.08574 -0.00003 0.00019 -0.00043 -0.00024 2.08551 A57 2.07791 -0.00005 0.00015 -0.00037 -0.00023 2.07768 A58 2.10699 -0.00002 -0.00010 0.00010 0.00000 2.10700 A59 2.10431 -0.00005 0.00016 -0.00046 -0.00030 2.10402 A60 2.07187 0.00007 -0.00006 0.00035 0.00029 2.07216 A61 2.09002 0.00013 -0.00015 0.00059 0.00043 2.09045 A62 2.10062 -0.00003 -0.00015 0.00023 0.00008 2.10070 A63 2.09254 -0.00010 0.00030 -0.00082 -0.00051 2.09203 A64 2.09423 -0.00014 0.00034 -0.00094 -0.00060 2.09363 A65 2.09354 0.00038 -0.00003 0.00088 0.00085 2.09439 A66 2.09541 -0.00024 -0.00031 0.00006 -0.00025 2.09517 A67 2.08981 0.00005 -0.00027 0.00061 0.00034 2.09015 A68 2.09174 -0.00008 0.00032 -0.00083 -0.00051 2.09123 A69 2.10163 0.00003 -0.00005 0.00022 0.00017 2.10181 A70 2.10742 0.00003 0.00004 0.00001 0.00005 2.10746 A71 2.07717 -0.00010 0.00024 -0.00075 -0.00051 2.07666 A72 2.09860 0.00007 -0.00027 0.00074 0.00046 2.09906 A73 3.15743 -0.00140 -0.00778 -0.02814 -0.03593 3.12150 A74 3.14243 -0.00004 -0.00045 -0.00040 -0.00086 3.14157 D1 -0.02069 0.00028 0.00715 -0.00481 0.00234 -0.01835 D2 3.06607 0.00014 0.00432 -0.00253 0.00179 3.06785 D3 0.01160 -0.00027 -0.00746 0.00548 -0.00198 0.00962 D4 3.14135 -0.00009 -0.00189 0.00067 -0.00121 3.14013 D5 -2.99175 0.00007 -0.00206 0.00568 0.00362 -2.98813 D6 -0.94857 0.00014 -0.00161 0.00513 0.00352 -0.94505 D7 1.20253 -0.00016 -0.00141 0.00373 0.00232 1.20485 D8 0.00132 0.00014 0.00214 -0.00147 0.00067 0.00199 D9 3.13490 -0.00001 0.00039 -0.00097 -0.00058 3.13432 D10 -0.00991 -0.00012 -0.00193 0.00122 -0.00071 -0.01062 D11 3.13521 -0.00006 0.00031 -0.00155 -0.00124 3.13397 D12 -0.01320 0.00001 0.00008 -0.00022 -0.00014 -0.01334 D13 -3.03393 -0.00004 -0.00003 -0.00011 -0.00014 -3.03408 D14 0.00739 -0.00009 -0.00141 0.00107 -0.00034 0.00705 D15 -3.12636 0.00005 0.00031 0.00058 0.00089 -3.12547 D16 0.01538 0.00007 0.00126 -0.00071 0.00055 0.01593 D17 -3.12953 0.00001 -0.00086 0.00190 0.00104 -3.12850 D18 3.02314 0.00006 0.00138 -0.00096 0.00042 3.02355 D19 -0.12178 -0.00000 -0.00074 0.00165 0.00091 -0.12087 D20 1.72846 -0.00013 0.00042 -0.00296 -0.00254 1.72592 D21 -0.39085 0.00005 0.00013 -0.00035 -0.00022 -0.39107 D22 -2.46905 -0.00003 0.00042 -0.00146 -0.00103 -2.47008 D23 -1.26665 -0.00010 0.00025 -0.00256 -0.00231 -1.26896 D24 2.89723 0.00009 -0.00004 0.00005 0.00001 2.89724 D25 0.81903 -0.00000 0.00025 -0.00105 -0.00080 0.81823 D26 0.02412 -0.00020 -0.00473 0.00271 -0.00202 0.02210 D27 -3.06473 -0.00005 -0.00198 0.00050 -0.00149 -3.06622 D28 -0.01548 -0.00001 -0.00105 0.00156 0.00051 -0.01498 D29 3.12882 0.00006 0.00088 0.00060 0.00148 3.13030 D30 1.17300 0.00028 0.01186 0.00292 0.01479 1.18779 D31 -0.90110 0.00006 0.01251 0.00132 0.01382 -0.88728 D32 -2.99938 0.00024 0.01029 0.00518 0.01547 -2.98391 D33 -3.01883 0.00014 0.01211 0.00062 0.01273 -3.00609 D34 1.19026 -0.00008 0.01275 -0.00098 0.01177 1.20203 D35 -0.90802 0.00011 0.01054 0.00288 0.01342 -0.89460 D36 -0.92681 0.00015 0.01190 0.00112 0.01303 -0.91379 D37 -3.00092 -0.00007 0.01254 -0.00048 0.01206 -2.98885 D38 1.18399 0.00011 0.01033 0.00338 0.01371 1.19770 D39 -0.07557 -0.00023 -0.00230 0.00171 -0.00059 -0.07616 D40 -3.09476 -0.00029 -0.00349 0.00380 0.00031 -3.09446 D41 1.91932 -0.00017 -0.00309 0.00386 0.00076 1.92008 D42 -1.09988 -0.00023 -0.00429 0.00594 0.00166 -1.09822 D43 -2.25492 -0.00001 -0.00133 0.00149 0.00016 -2.25476 D44 1.00907 -0.00007 -0.00252 0.00357 0.00105 1.01012 D45 0.20868 0.00001 0.00014 0.00002 0.00016 0.20884 D46 -2.96074 0.00004 -0.00077 0.00269 0.00193 -2.95882 D47 -1.81555 -0.00003 0.00167 -0.00328 -0.00162 -1.81717 D48 1.29821 0.00000 0.00076 -0.00061 0.00015 1.29836 D49 2.37739 -0.00002 -0.00055 0.00051 -0.00005 2.37734 D50 -0.79203 0.00001 -0.00146 0.00318 0.00172 -0.79031 D51 -3.04203 0.00007 -0.00140 0.00331 0.00191 -3.04012 D52 0.04936 -0.00008 0.00000 -0.00201 -0.00201 0.04735 D53 -0.01869 0.00006 -0.00010 0.00096 0.00086 -0.01784 D54 3.07270 -0.00009 0.00130 -0.00436 -0.00306 3.06964 D55 -0.00931 -0.00018 0.00009 -0.00223 -0.00214 -0.01145 D56 3.06908 0.00004 0.00125 -0.00270 -0.00145 3.06763 D57 -3.03008 -0.00026 -0.00101 -0.00035 -0.00135 -3.03143 D58 0.04831 -0.00004 0.00016 -0.00082 -0.00066 0.04765 D59 -3.13776 -0.00008 -0.00015 -0.00148 -0.00163 -3.13939 D60 -0.03545 -0.00002 -0.00011 0.00008 -0.00003 -0.03548 D61 0.05274 0.00006 -0.00150 0.00367 0.00216 0.05490 D62 -3.12814 0.00012 -0.00146 0.00522 0.00376 -3.12438 D63 -3.12072 0.00002 0.00030 0.00030 0.00060 -3.12012 D64 0.05779 0.00005 0.00027 0.00034 0.00061 0.05840 D65 0.06062 -0.00005 0.00027 -0.00131 -0.00103 0.05958 D66 -3.04406 -0.00002 0.00024 -0.00126 -0.00102 -3.04508 D67 -0.03093 0.00007 -0.00022 0.00146 0.00125 -0.02968 D68 3.07195 0.00004 -0.00019 0.00142 0.00124 3.07318 D69 3.05384 0.00018 0.00127 -0.00107 0.00020 3.05405 D70 -0.02313 -0.00002 0.00000 -0.00041 -0.00041 -0.02354 D71 0.03292 0.00009 0.00147 -0.00065 0.00082 0.03375 D72 3.11490 -0.00006 -0.00160 0.00182 0.00023 3.11513 D73 -3.08132 0.00006 0.00235 -0.00326 -0.00090 -3.08223 D74 0.00065 -0.00008 -0.00072 -0.00078 -0.00150 -0.00085 D75 -0.00064 0.00023 0.00666 -0.00534 0.00132 0.00068 D76 3.13810 0.00015 0.00463 -0.00433 0.00030 3.13839 D77 -3.12923 0.00002 0.00055 -0.00008 0.00047 -3.12876 D78 0.00951 -0.00006 -0.00149 0.00093 -0.00056 0.00895 D79 -3.10394 -0.00001 -0.00197 0.00405 0.00208 -3.10185 D80 0.03469 0.00000 -0.00189 0.00421 0.00232 0.03701 D81 0.04066 0.00008 0.00018 0.00298 0.00316 0.04382 D82 -3.10390 0.00009 0.00025 0.00314 0.00340 -3.10051 D83 3.13992 0.00001 -0.00011 0.00045 0.00034 3.14026 D84 0.00231 0.00002 -0.00014 0.00073 0.00058 0.00290 D85 0.00129 -0.00000 -0.00019 0.00029 0.00010 0.00138 D86 -3.13632 0.00001 -0.00022 0.00056 0.00034 -3.13597 D87 -3.14002 -0.00001 0.00004 -0.00038 -0.00033 -3.14036 D88 0.00194 -0.00001 -0.00001 -0.00034 -0.00035 0.00159 D89 -0.00133 -0.00000 0.00012 -0.00022 -0.00010 -0.00143 D90 3.14063 -0.00000 0.00006 -0.00017 -0.00011 3.14052 D91 -0.00047 0.00000 0.00009 -0.00014 -0.00005 -0.00051 D92 -3.14061 0.00000 0.00005 0.00003 0.00008 -3.14054 D93 3.13721 -0.00001 0.00012 -0.00041 -0.00029 3.13692 D94 -0.00293 -0.00000 0.00008 -0.00024 -0.00017 -0.00310 D95 -0.00033 0.00000 0.00009 -0.00009 -0.00000 -0.00033 D96 -3.14071 0.00000 0.00007 -0.00007 0.00000 -3.14070 D97 3.13982 -0.00000 0.00012 -0.00025 -0.00012 3.13970 D98 -0.00055 -0.00000 0.00011 -0.00023 -0.00012 -0.00067 D99 0.00029 -0.00001 -0.00016 0.00015 -0.00000 0.00029 D100 -3.14122 -0.00000 -0.00002 0.00002 0.00000 -3.14122 D101 3.14066 -0.00001 -0.00014 0.00013 -0.00001 3.14066 D102 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D103 0.00055 0.00000 0.00005 -0.00000 0.00005 0.00060 D104 -3.14142 0.00001 0.00011 -0.00004 0.00007 -3.14135 D105 -3.14112 -0.00000 -0.00009 0.00013 0.00005 -3.14108 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001405 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.078395 0.000006 NO RMS Displacement 0.013382 0.000004 NO Predicted change in Energy=-4.580318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179482 5.354990 7.778368 2 9 0 0.027856 7.363291 1.075792 3 9 0 2.837163 10.160669 4.817510 4 8 0 2.571218 5.932088 5.050197 5 1 0 1.622380 5.745659 5.050893 6 7 0 4.952447 6.178015 1.650598 7 7 0 4.794512 8.222579 2.636367 8 7 0 4.641178 7.228769 3.554589 9 7 0 1.770858 7.735835 8.786131 10 7 0 0.081793 9.083134 16.084945 11 6 0 4.982039 7.532203 1.520972 12 6 0 4.726966 6.027199 2.945405 13 6 0 4.277327 7.534382 4.917633 14 6 0 2.758307 7.331032 5.156649 15 6 0 1.970712 8.095901 4.047232 16 6 0 1.284341 7.378439 3.065491 17 6 0 0.691279 8.069560 2.017831 18 6 0 0.724500 9.462635 1.937874 19 6 0 1.431687 10.156258 2.900038 20 6 0 2.049275 9.481707 3.920116 21 6 0 2.368657 7.850371 6.482940 22 6 0 2.086996 7.132001 7.627219 23 6 0 1.814043 5.511880 9.419339 24 6 0 1.627193 6.853259 9.787650 25 6 0 1.295815 7.315668 11.137870 26 6 0 1.186220 6.420330 12.212212 27 6 0 0.873748 6.874475 13.482567 28 6 0 0.664482 8.244811 13.700837 29 6 0 0.772777 9.149459 12.632564 30 6 0 1.085636 8.683978 11.367281 31 6 0 0.343826 8.717446 15.006109 32 1 0 5.155199 8.030283 0.576725 33 1 0 4.621800 5.097288 3.484954 34 1 0 1.244763 6.296023 3.073349 35 1 0 0.164279 9.952369 1.142380 36 1 0 2.313998 8.928486 6.593394 37 1 0 1.739127 4.633504 10.046149 38 1 0 1.348857 5.357923 12.063552 39 1 0 0.791470 6.177326 14.309024 40 1 0 0.610926 10.208130 12.803849 41 1 0 1.171586 9.375413 10.536259 42 1 0 4.558004 8.567794 5.112379 43 1 0 4.820280 6.873434 5.597770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320333 0.000000 3 F 5.682761 5.451420 0.000000 4 O 2.815921 4.930814 4.243321 0.000000 5 H 2.811068 4.578282 4.585028 0.966980 0.000000 6 N 6.776154 5.097733 5.510471 4.157885 4.778942 7 N 6.442175 5.088691 3.513517 4.001995 4.693346 8 N 5.235580 5.238823 3.666808 2.864082 3.681261 9 N 2.617438 7.913670 4.771454 4.225078 4.234956 10 N 9.343371 15.107463 11.649388 11.742742 11.630239 11 C 7.193718 4.977012 4.730379 4.563755 5.190317 12 C 5.504460 5.230892 4.915456 3.014374 3.761755 13 C 4.163472 5.731231 2.996912 2.344297 3.204065 14 C 3.333645 4.910172 2.850978 1.415408 1.953183 15 C 4.634388 3.625032 2.367981 2.459397 2.579207 16 C 5.206422 2.353271 3.636156 2.772552 2.592695 17 C 6.539681 1.351437 4.100702 4.159112 3.932802 18 C 7.287049 2.373972 3.639079 5.055857 4.930820 19 C 6.885453 3.619293 2.377410 4.874970 4.910797 20 C 5.650916 4.082156 1.373708 3.761557 3.926698 21 C 2.817951 5.912177 2.886283 2.402830 2.652829 22 C 1.785823 6.871299 4.198815 2.883627 2.962308 23 C 1.688474 8.731148 6.620788 4.454131 4.378893 24 C 2.566525 8.872118 6.091411 4.917642 4.864532 25 C 3.988907 10.141765 7.100474 6.371868 6.294669 26 C 4.666958 11.236139 8.449696 7.311023 7.206241 27 C 6.045797 12.445181 9.472976 8.652997 8.539778 28 C 6.761799 12.671785 9.343691 9.155212 9.054549 29 C 6.319812 11.717690 8.146121 8.430786 8.354005 30 C 5.015870 10.429662 6.938873 7.048787 6.987029 31 C 8.180219 13.999546 10.588067 10.575427 10.467690 32 H 8.238674 5.194574 5.281676 5.575961 6.141539 33 H 4.946183 5.660667 5.531588 2.711414 3.445152 34 H 4.888399 2.571022 4.529164 2.408290 2.087146 35 H 8.320653 2.593525 4.549096 6.101398 5.924436 36 H 3.767244 6.174156 2.223902 3.380239 3.603891 37 H 2.420183 9.531394 7.687256 5.228597 5.118896 38 H 4.364946 11.247106 8.819668 7.142197 7.028694 39 H 6.726982 13.308195 10.494795 9.431517 9.305361 40 H 7.160223 12.082234 8.290958 9.068980 9.002500 41 H 4.978516 9.739466 6.007900 6.626638 6.592994 42 H 4.804890 6.186041 2.363365 3.301232 4.072605 43 H 3.746264 6.607236 3.917586 2.498850 3.434752 6 7 8 9 10 6 N 0.000000 7 N 2.275285 0.000000 8 N 2.196851 1.361727 0.000000 9 N 7.966502 6.870153 5.988730 0.000000 10 N 15.508494 14.276363 13.462411 7.611888 0.000000 11 C 1.360700 1.325100 2.084192 7.945797 15.444323 12 C 1.322918 2.218053 1.349901 6.765508 14.267582 13 C 3.601255 2.438293 1.443495 4.613919 12.029547 14 C 4.293727 3.360477 2.474319 3.783129 11.386890 15 C 4.279356 3.159183 2.850615 4.756759 12.224941 16 C 4.110711 3.635660 3.395581 5.752404 13.185534 17 C 4.676576 4.152412 4.320910 6.861979 14.116746 18 C 5.361603 4.311685 4.790020 7.139700 14.166747 19 C 5.457405 3.888089 4.393116 6.373348 13.297202 20 C 4.949091 3.281729 3.453593 5.177228 12.329352 21 C 5.729247 4.562832 3.758455 2.382262 9.947259 22 C 6.696335 5.781749 4.808277 1.344484 8.908473 23 C 8.405156 7.889220 6.733178 2.312746 7.757890 24 C 8.816172 7.940265 6.933698 1.342617 6.856860 25 C 10.231009 9.237907 8.288857 2.435751 5.391785 26 C 11.215653 10.390606 9.356535 3.716233 4.827872 27 C 12.534605 11.611625 10.624679 4.858318 3.503961 28 C 12.956333 11.810172 10.944990 5.063345 2.593508 29 C 12.120342 10.814685 10.053020 4.217765 3.521477 30 C 10.753883 9.497237 8.706186 2.833873 4.839771 31 C 14.354712 13.155380 12.321554 6.456632 1.168879 32 H 2.150630 2.099809 3.126390 8.884527 16.350928 33 H 2.154567 3.243050 2.132706 6.572083 13.973490 34 H 3.973042 4.062424 3.554890 5.914873 13.357475 35 H 6.118054 5.163645 5.768828 8.119178 14.968053 36 H 6.241613 4.723274 4.187976 2.554509 9.751729 37 H 9.121196 8.781897 7.569521 3.348598 7.681994 38 H 11.049345 10.437941 9.313533 4.071123 5.626211 39 H 13.324770 12.508331 11.470992 5.821555 3.478686 40 H 12.628762 11.172399 10.519902 4.857956 3.508731 41 H 10.172180 8.767150 8.086401 2.471900 5.662243 42 H 4.224992 2.511125 2.055874 4.685807 11.861671 43 H 4.010142 3.254346 2.081569 4.495371 11.718229 11 12 13 14 15 11 C 0.000000 12 C 2.087848 0.000000 13 C 3.468996 2.522590 0.000000 14 C 4.266567 3.234996 1.551096 0.000000 15 C 3.970873 3.618078 2.528512 1.560813 0.000000 16 C 4.010256 3.700262 3.523168 2.558860 1.396306 17 C 4.352728 4.617186 4.642737 3.830171 2.399190 18 C 4.693294 5.370016 5.021922 4.363555 2.805422 19 C 4.625201 5.282996 4.363782 3.851508 2.419023 20 C 4.261169 4.478138 3.122712 2.580144 1.393840 21 C 5.617128 4.625985 2.488585 1.476682 2.480185 22 C 6.769615 5.487205 3.507323 2.567877 3.709304 23 C 8.746548 7.117759 5.515762 4.729849 5.963325 24 C 8.947286 7.556937 5.586072 4.791019 5.883415 25 C 10.301449 8.974934 6.901347 6.157445 7.165291 26 C 11.399435 9.927999 8.000433 7.285727 8.371969 27 C 12.664534 11.251531 9.240017 8.548738 9.577096 28 C 12.942111 11.709010 9.523761 8.844335 9.742716 29 C 11.991700 10.919028 8.626152 7.945962 8.732294 30 C 10.651682 9.552265 7.287415 6.572689 7.396777 31 C 14.309673 13.111443 10.892631 10.235415 11.096398 32 H 1.081513 3.131513 4.456463 5.216296 4.710593 33 H 3.148938 1.080235 2.847921 3.355112 4.041794 34 H 4.231459 3.494907 3.759170 2.775283 2.171408 35 H 5.404752 6.282990 6.084107 5.451123 3.892022 36 H 5.898941 5.248590 2.933659 2.193970 2.700737 37 H 9.570662 7.828802 6.415546 5.676496 6.930284 38 H 11.361052 9.746803 8.023532 7.320179 8.493799 39 H 13.525193 12.026742 10.108958 9.432151 10.505995 40 H 12.392357 11.472179 9.098561 8.447994 9.109823 41 H 9.959537 9.026203 6.678621 5.969706 6.662074 42 H 3.761710 3.343493 1.088414 2.184135 2.837481 43 H 4.132847 2.785653 1.092812 2.157711 3.466790 16 17 18 19 20 16 C 0.000000 17 C 1.388151 0.000000 18 C 2.434915 1.395763 0.000000 19 C 2.786640 2.383443 1.380936 0.000000 20 C 2.395672 2.730751 2.384255 1.370033 0.000000 21 C 3.616271 4.774813 5.095122 4.362592 3.054722 22 C 4.638357 5.855962 6.297372 5.649938 4.389209 23 C 6.643494 7.911046 8.530409 8.013596 6.786480 24 C 6.751355 7.919938 8.321219 7.641153 6.443202 25 C 8.072631 9.171092 9.464448 8.714888 7.573334 26 C 9.197289 10.338779 10.725243 10.036632 8.881202 27 C 10.437339 11.528300 11.832193 11.093751 9.980981 28 C 10.688565 11.684352 11.825988 10.995430 9.955404 29 C 9.743054 10.669835 10.699383 9.806623 8.811729 30 C 8.406166 9.377913 9.468391 8.601253 7.551505 31 C 12.052214 13.009068 13.094998 12.239712 11.242414 32 H 4.647838 4.690940 4.851335 4.876690 4.788702 33 H 4.064263 5.141580 6.052987 6.009336 5.101998 34 H 1.083168 2.136796 3.404028 3.868642 3.393058 35 H 3.402647 2.142221 1.089265 2.176524 3.389771 36 H 3.988601 4.930187 4.948301 3.990836 2.742726 37 H 7.514725 8.795360 9.491791 9.036715 7.818539 38 H 9.222351 10.426021 10.943849 10.344122 9.154875 39 H 11.318244 12.436400 12.800121 12.099865 10.974080 40 H 10.163476 10.996278 10.892110 9.937897 9.028690 41 H 7.733887 8.631314 8.610443 7.680445 6.674952 42 H 4.039948 4.977553 5.057071 4.146267 2.924115 43 H 4.378394 5.594224 6.072414 5.434819 4.158857 21 22 23 24 25 21 C 0.000000 22 C 1.380132 0.000000 23 C 3.794545 2.431252 0.000000 24 C 3.530597 2.226337 1.403518 0.000000 25 C 4.806794 3.603383 2.544712 1.465171 0.000000 26 C 6.022270 4.726524 3.003262 2.502076 1.402802 27 C 7.223704 5.985264 4.387556 3.771013 2.422890 28 C 7.426832 6.336460 5.207843 4.263363 2.798337 29 C 6.484777 5.554348 4.963973 3.754476 2.422904 30 C 5.118382 4.171261 3.793054 2.477912 1.403238 31 C 8.803191 7.745985 6.606753 5.688104 4.223096 32 H 6.533036 7.741464 9.782510 9.933447 11.266912 33 H 4.652315 5.265325 6.578169 7.195490 8.634263 34 H 3.912090 4.705949 6.419544 6.748230 8.128886 35 H 6.148110 7.328333 9.536651 9.299747 10.399153 36 H 1.085135 2.085110 4.461963 3.870600 4.928503 37 H 4.841591 3.494956 1.081688 2.237557 2.929571 38 H 6.196412 4.834589 2.689231 2.737376 2.166210 39 H 8.156850 6.872868 5.039593 4.647380 3.406818 40 H 6.971552 6.199907 5.912458 4.624436 3.407476 41 H 4.493120 3.785946 4.072732 2.670066 2.149399 42 H 2.680741 3.806810 5.951288 5.778186 6.965359 43 H 2.783593 3.414142 5.049325 5.267951 6.581043 26 27 28 29 30 26 C 0.000000 27 C 1.384806 0.000000 28 C 2.411835 1.403301 0.000000 29 C 2.792092 2.430690 1.404039 0.000000 30 C 2.418291 2.791708 2.411581 1.384014 0.000000 31 C 3.713789 2.449191 1.424759 2.450378 3.713821 32 H 12.398762 13.646519 13.872811 12.876390 11.550964 33 H 9.471995 10.823980 11.398751 10.719787 9.354137 34 H 9.139896 10.431878 10.820260 9.987165 8.632321 35 H 11.664512 12.738014 12.683880 11.534264 10.344385 36 H 6.255705 7.331711 7.328306 6.236647 4.935449 37 H 2.861867 4.192827 5.249109 5.293129 4.310311 38 H 1.085015 2.130554 3.388686 3.877033 3.408331 39 H 2.147440 1.084351 2.158822 3.412396 3.876041 40 H 3.876651 3.412182 2.159185 1.084582 2.147584 41 H 3.397286 3.876097 3.398525 2.145832 1.084466 42 H 8.147892 9.300597 9.435329 8.439161 7.155042 43 H 7.560591 8.817321 9.209291 8.429169 7.107243 31 32 33 34 35 31 C 0.000000 32 H 15.225920 0.000000 33 H 12.811854 4.164705 0.000000 34 H 12.209248 4.953009 3.607043 0.000000 35 H 13.919779 5.378073 6.994924 4.273752 0.000000 36 H 8.642910 6.714127 5.446689 4.523698 5.948376 37 H 6.574697 10.624390 7.181516 7.185284 10.490356 38 H 4.577676 12.392617 9.185447 9.039614 11.907315 39 H 2.671801 14.527616 11.532493 11.245442 13.711486 40 H 2.672720 13.224825 11.360001 10.506615 11.672821 41 H 4.593219 10.810684 8.940203 8.073601 9.465332 42 H 10.754886 4.606270 3.833666 4.505125 6.081345 43 H 10.580920 5.163464 2.767323 4.414797 7.142037 36 37 38 39 40 36 H 0.000000 37 H 5.540655 0.000000 38 H 6.603260 2.178763 0.000000 39 H 8.331742 4.631797 2.454434 0.000000 40 H 6.565645 6.320933 4.961561 4.306452 0.000000 41 H 4.129290 4.800834 4.301659 4.960444 2.479863 42 H 2.712759 6.911352 8.301849 10.221516 8.799365 43 H 3.390569 5.856524 7.493590 9.622985 8.987015 41 42 43 41 H 0.000000 42 H 6.445040 0.000000 43 H 6.630351 1.781923 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449282 0.0569966 0.0543000 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4228630908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.006860 -0.003108 0.001557 Rot= 1.000000 0.000008 0.000015 -0.000204 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1728 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2612 627. EnCoef did 9 forward-backward iterations EnCoef did 13 forward-backward iterations Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61729064 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000426665 -0.000209937 -0.000309429 2 9 0.000178757 0.000200130 0.000264383 3 9 -0.000200432 0.000147227 0.000031714 4 8 0.000049422 -0.000329752 0.000178062 5 1 -0.000039839 0.000014795 -0.000029397 6 7 0.000106927 -0.000172200 0.000325395 7 7 0.000133156 0.000243206 -0.000006006 8 7 -0.000003155 -0.000076027 0.000163522 9 7 0.000140373 0.000033132 -0.000096504 10 7 -0.000031474 0.000766609 -0.000297673 11 6 -0.000214932 -0.000089911 0.000241177 12 6 -0.000062481 -0.000129473 -0.000514348 13 6 0.000207044 0.000019796 -0.000209653 14 6 0.000393650 0.000634158 -0.000260082 15 6 -0.000297413 -0.000561433 -0.000176167 16 6 -0.000032601 0.000092423 0.000194802 17 6 -0.000133223 -0.000483955 -0.000217122 18 6 0.000140367 0.000687206 0.000057466 19 6 -0.000048680 -0.000829257 0.000080642 20 6 -0.000011943 0.000797312 -0.000145681 21 6 -0.000172806 0.000062421 0.000152271 22 6 -0.000374823 0.000276913 0.000088996 23 6 -0.000452400 0.000127310 0.000278196 24 6 0.000294256 -0.000259830 -0.000175837 25 6 0.000023403 -0.000062634 -0.000000304 26 6 -0.000044547 0.000110053 0.000175575 27 6 0.000011835 -0.000182314 0.000029496 28 6 -0.000064973 0.001101996 -0.000268230 29 6 0.000070090 -0.000228408 -0.000268205 30 6 -0.000096799 0.000308319 0.000096199 31 6 0.000076452 -0.001711554 0.000581904 32 1 -0.000005439 -0.000021392 0.000084136 33 1 0.000016492 0.000000572 -0.000046091 34 1 0.000056947 -0.000002074 -0.000062932 35 1 0.000019748 -0.000009369 0.000057685 36 1 0.000009709 -0.000051644 0.000000326 37 1 -0.000025575 0.000060514 0.000002263 38 1 0.000004798 0.000013975 0.000012464 39 1 -0.000004115 0.000009972 0.000001594 40 1 0.000002506 0.000004169 -0.000013714 41 1 0.000013798 -0.000065744 0.000005474 42 1 -0.000027644 -0.000184824 0.000067786 43 1 -0.000031101 -0.000050476 -0.000074151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711554 RMS 0.000293519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808071 RMS 0.000182198 Search for a local minimum. Step number 6 out of a maximum of 236 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 3 2 4 5 6 DE= -1.11D-05 DEPred=-4.58D-05 R= 2.41D-01 Trust test= 2.41D-01 RLast= 5.63D-02 DXMaxT set to 3.81D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00965 0.01086 0.01143 0.01168 Eigenvalues --- 0.01355 0.01444 0.01568 0.01674 0.01690 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02118 0.02121 0.02132 0.02149 Eigenvalues --- 0.02158 0.02171 0.02172 0.02176 0.02192 Eigenvalues --- 0.02201 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02431 0.02448 0.02479 0.02561 Eigenvalues --- 0.03550 0.04201 0.05468 0.06242 0.07010 Eigenvalues --- 0.07452 0.07576 0.09296 0.12290 0.13096 Eigenvalues --- 0.15831 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16015 0.16034 Eigenvalues --- 0.16260 0.17142 0.19501 0.21833 0.22041 Eigenvalues --- 0.22434 0.22927 0.23409 0.23485 0.23662 Eigenvalues --- 0.23708 0.23865 0.24474 0.24877 0.24912 Eigenvalues --- 0.24963 0.24992 0.24999 0.25565 0.25743 Eigenvalues --- 0.26299 0.26470 0.27537 0.27877 0.33015 Eigenvalues --- 0.34186 0.34373 0.34814 0.34857 0.35023 Eigenvalues --- 0.35057 0.35138 0.35161 0.35272 0.35363 Eigenvalues --- 0.35583 0.35598 0.35684 0.36267 0.37338 Eigenvalues --- 0.39589 0.41407 0.41503 0.41663 0.42291 Eigenvalues --- 0.43354 0.44084 0.44171 0.45126 0.45272 Eigenvalues --- 0.45423 0.46177 0.46669 0.46697 0.48363 Eigenvalues --- 0.48668 0.49106 0.50553 0.51171 0.52061 Eigenvalues --- 0.53061 0.53269 0.53803 0.55043 0.56215 Eigenvalues --- 0.58436 0.62571 1.22389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.03695549D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58682 0.21982 0.19336 Iteration 1 RMS(Cart)= 0.00509739 RMS(Int)= 0.00004309 Iteration 2 RMS(Cart)= 0.00004401 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37472 0.00017 -0.00032 0.00099 0.00067 3.37538 R2 3.19075 0.00026 -0.00059 0.00145 0.00086 3.19161 R3 2.55385 -0.00038 0.00024 -0.00082 -0.00058 2.55326 R4 2.59593 -0.00002 -0.00077 0.00105 0.00028 2.59621 R5 1.82733 0.00004 -0.00071 0.00119 0.00048 1.82781 R6 2.67473 0.00030 -0.00010 0.00063 0.00054 2.67527 R7 2.57135 0.00005 0.00029 -0.00043 -0.00014 2.57121 R8 2.49995 -0.00046 -0.00010 -0.00010 -0.00020 2.49975 R9 2.57329 -0.00006 -0.00030 0.00063 0.00033 2.57362 R10 2.50408 -0.00009 -0.00009 0.00005 -0.00004 2.50404 R11 2.55094 0.00025 -0.00007 0.00032 0.00025 2.55119 R12 2.72781 -0.00019 0.00014 -0.00048 -0.00033 2.72748 R13 2.54071 -0.00019 -0.00018 0.00003 -0.00016 2.54055 R14 2.53718 0.00001 0.00045 -0.00069 -0.00025 2.53693 R15 2.20886 -0.00003 0.00011 -0.00019 -0.00008 2.20878 R16 2.04376 -0.00008 -0.00052 0.00076 0.00024 2.04401 R17 2.04135 -0.00003 -0.00051 0.00077 0.00026 2.04161 R18 2.93115 0.00004 -0.00019 0.00030 0.00011 2.93126 R19 2.05681 -0.00017 -0.00057 0.00072 0.00014 2.05695 R20 2.06511 -0.00003 -0.00054 0.00083 0.00029 2.06540 R21 2.94951 0.00013 0.00179 -0.00241 -0.00062 2.94889 R22 2.79052 0.00007 -0.00046 0.00085 0.00039 2.79092 R23 2.63864 -0.00011 -0.00023 0.00022 -0.00002 2.63862 R24 2.63398 0.00052 0.00093 -0.00069 0.00024 2.63421 R25 2.62322 0.00000 -0.00011 0.00019 0.00008 2.62330 R26 2.04689 -0.00000 -0.00038 0.00064 0.00026 2.04715 R27 2.63761 0.00025 0.00025 -0.00005 0.00020 2.63781 R28 2.60959 -0.00045 0.00007 -0.00074 -0.00067 2.60892 R29 2.05841 -0.00006 -0.00034 0.00044 0.00011 2.05852 R30 2.58899 -0.00046 0.00008 -0.00066 -0.00059 2.58840 R31 2.60807 -0.00016 0.00015 -0.00044 -0.00030 2.60777 R32 2.05061 -0.00005 -0.00045 0.00050 0.00005 2.05066 R33 2.65227 -0.00019 -0.00005 -0.00020 -0.00026 2.65201 R34 2.04409 -0.00005 -0.00041 0.00059 0.00017 2.04426 R35 2.76877 0.00007 0.00009 -0.00004 0.00004 2.76882 R36 2.65091 0.00004 0.00018 -0.00027 -0.00009 2.65083 R37 2.65173 0.00011 0.00008 0.00005 0.00013 2.65187 R38 2.61690 -0.00018 -0.00003 -0.00017 -0.00020 2.61670 R39 2.05038 -0.00001 -0.00058 0.00092 0.00034 2.05072 R40 2.65185 0.00002 0.00008 -0.00004 0.00004 2.65190 R41 2.04913 -0.00000 -0.00047 0.00074 0.00027 2.04940 R42 2.65325 0.00009 0.00014 -0.00015 -0.00001 2.65323 R43 2.69240 -0.00006 -0.00026 0.00032 0.00006 2.69246 R44 2.61541 -0.00014 -0.00008 -0.00006 -0.00014 2.61527 R45 2.04956 -0.00000 -0.00046 0.00074 0.00028 2.04985 R46 2.04934 -0.00005 -0.00042 0.00059 0.00017 2.04951 A1 1.54938 -0.00015 0.00010 -0.00051 -0.00039 1.54899 A2 1.89674 -0.00004 0.00093 -0.00163 -0.00070 1.89604 A3 1.78278 -0.00007 -0.00104 0.00183 0.00079 1.78357 A4 1.77552 -0.00025 -0.00130 0.00210 0.00080 1.77632 A5 1.91576 0.00008 0.00083 -0.00139 -0.00056 1.91520 A6 2.10667 -0.00013 -0.00017 -0.00001 -0.00018 2.10649 A7 2.25312 0.00005 -0.00065 0.00138 0.00073 2.25385 A8 1.95295 -0.00008 -0.00020 0.00004 -0.00015 1.95279 A9 2.02110 0.00024 0.00139 -0.00229 -0.00090 2.02021 A10 2.14717 -0.00010 -0.00064 0.00109 0.00045 2.14763 A11 2.11487 -0.00014 -0.00076 0.00119 0.00042 2.11530 A12 1.92949 0.00001 0.00011 -0.00025 -0.00014 1.92935 A13 2.21879 -0.00005 0.00008 -0.00016 -0.00008 2.21871 A14 2.13490 0.00004 -0.00019 0.00041 0.00022 2.13512 A15 1.94400 -0.00006 -0.00040 0.00057 0.00018 1.94418 A16 1.88070 0.00011 0.00057 -0.00029 0.00028 1.88099 A17 1.91177 -0.00006 -0.00035 0.00019 -0.00017 1.91160 A18 1.92778 0.00005 0.00081 -0.00111 -0.00030 1.92748 A19 1.88743 -0.00003 -0.00012 -0.00015 -0.00026 1.88717 A20 1.91215 -0.00001 -0.00054 0.00081 0.00027 1.91243 A21 1.82083 -0.00034 -0.00108 0.00064 -0.00045 1.82038 A22 1.94356 0.00004 -0.00061 0.00026 -0.00035 1.94321 A23 1.96089 0.00000 -0.00050 -0.00074 -0.00124 1.95965 A24 1.89694 0.00042 0.00104 -0.00006 0.00098 1.89792 A25 1.92912 0.00018 -0.00000 0.00116 0.00117 1.93029 A26 1.91018 -0.00027 0.00110 -0.00112 -0.00002 1.91016 A27 2.08979 -0.00013 -0.00157 0.00154 -0.00002 2.08977 A28 2.12187 0.00019 0.00200 -0.00204 -0.00004 2.12183 A29 2.06514 -0.00006 -0.00032 0.00046 0.00014 2.06528 A30 2.07697 0.00002 0.00055 -0.00061 -0.00006 2.07691 A31 2.12508 0.00001 -0.00054 0.00063 0.00009 2.12517 A32 2.07990 -0.00004 0.00010 -0.00025 -0.00015 2.07975 A33 2.06647 0.00002 -0.00016 0.00029 0.00013 2.06660 A34 2.08674 0.00001 0.00042 -0.00063 -0.00021 2.08653 A35 2.12937 -0.00003 -0.00029 0.00038 0.00009 2.12947 A36 2.06416 -0.00015 0.00005 -0.00066 -0.00061 2.06355 A37 2.06955 0.00009 -0.00013 0.00057 0.00044 2.06999 A38 2.14885 0.00006 0.00008 0.00007 0.00015 2.14899 A39 2.09707 0.00042 0.00015 0.00100 0.00115 2.09822 A40 2.05348 0.00031 0.00140 -0.00101 0.00038 2.05386 A41 2.09623 -0.00010 -0.00119 0.00154 0.00035 2.09658 A42 2.13178 -0.00020 -0.00018 -0.00050 -0.00068 2.13110 A43 2.23377 -0.00029 -0.00012 -0.00080 -0.00092 2.23285 A44 2.04219 0.00015 0.00037 0.00016 0.00054 2.04273 A45 2.00696 0.00014 -0.00028 0.00068 0.00040 2.00736 A46 1.96722 0.00012 0.00013 0.00014 0.00028 1.96751 A47 2.18651 -0.00025 -0.00027 -0.00025 -0.00052 2.18600 A48 2.12809 0.00012 0.00005 0.00008 0.00013 2.12822 A49 1.95266 -0.00001 0.00009 -0.00014 -0.00004 1.95263 A50 2.09752 0.00005 -0.00043 0.00081 0.00038 2.09791 A51 2.23293 -0.00004 0.00035 -0.00067 -0.00031 2.23262 A52 2.00232 0.00012 -0.00013 0.00050 0.00038 2.00270 A53 2.09921 -0.00004 0.00027 -0.00061 -0.00035 2.09886 A54 2.18165 -0.00008 -0.00014 0.00011 -0.00004 2.18162 A55 2.12000 -0.00003 -0.00039 0.00055 0.00015 2.12015 A56 2.08551 0.00004 0.00021 -0.00024 -0.00003 2.08548 A57 2.07768 -0.00001 0.00018 -0.00031 -0.00013 2.07755 A58 2.10700 0.00007 -0.00006 0.00019 0.00013 2.10712 A59 2.10402 -0.00003 0.00022 -0.00040 -0.00018 2.10384 A60 2.07216 -0.00004 -0.00016 0.00021 0.00005 2.07222 A61 2.09045 -0.00004 -0.00027 0.00039 0.00011 2.09056 A62 2.10070 0.00003 -0.00012 0.00021 0.00009 2.10079 A63 2.09203 0.00001 0.00039 -0.00060 -0.00021 2.09183 A64 2.09363 -0.00001 0.00045 -0.00074 -0.00029 2.09334 A65 2.09439 -0.00043 -0.00037 0.00007 -0.00030 2.09409 A66 2.09517 0.00044 -0.00008 0.00067 0.00059 2.09576 A67 2.09015 0.00006 -0.00030 0.00057 0.00026 2.09042 A68 2.09123 -0.00001 0.00041 -0.00066 -0.00025 2.09098 A69 2.10181 -0.00004 -0.00010 0.00009 -0.00001 2.10179 A70 2.10746 -0.00007 0.00000 -0.00009 -0.00009 2.10737 A71 2.07666 -0.00002 0.00035 -0.00067 -0.00031 2.07635 A72 2.09906 0.00009 -0.00036 0.00076 0.00040 2.09947 A73 3.12150 0.00181 0.01015 0.01469 0.02484 3.14634 A74 3.14157 0.00001 0.00008 -0.00030 -0.00021 3.14136 D1 -0.01835 0.00017 0.00334 0.00162 0.00496 -0.01339 D2 3.06785 0.00007 0.00187 0.00109 0.00295 3.07081 D3 0.00962 -0.00018 -0.00368 -0.00129 -0.00497 0.00466 D4 3.14013 -0.00005 -0.00064 -0.00107 -0.00170 3.13843 D5 -2.98813 -0.00008 -0.00274 0.00498 0.00225 -2.98588 D6 -0.94505 0.00023 -0.00242 0.00540 0.00298 -0.94207 D7 1.20485 -0.00009 -0.00181 0.00358 0.00178 1.20663 D8 0.00199 0.00009 0.00101 0.00056 0.00157 0.00356 D9 3.13432 0.00000 0.00047 -0.00075 -0.00028 3.13404 D10 -0.01062 -0.00007 -0.00087 -0.00039 -0.00126 -0.01189 D11 3.13397 -0.00002 0.00070 -0.00141 -0.00071 3.13326 D12 -0.01334 0.00002 0.00010 0.00020 0.00031 -0.01303 D13 -3.03408 0.00002 0.00004 0.00029 0.00033 -3.03374 D14 0.00705 -0.00007 -0.00071 -0.00048 -0.00119 0.00586 D15 -3.12547 0.00001 -0.00018 0.00081 0.00063 -3.12484 D16 0.01593 0.00003 0.00053 0.00011 0.00064 0.01657 D17 -3.12850 -0.00001 -0.00095 0.00107 0.00012 -3.12838 D18 3.02355 0.00002 0.00066 -0.00014 0.00051 3.02407 D19 -0.12087 -0.00002 -0.00082 0.00082 -0.00000 -0.12088 D20 1.72592 0.00010 0.00130 -0.00107 0.00023 1.72615 D21 -0.39107 0.00000 0.00017 0.00014 0.00030 -0.39077 D22 -2.47008 -0.00002 0.00068 -0.00078 -0.00010 -2.47017 D23 -1.26896 0.00009 0.00111 -0.00072 0.00038 -1.26858 D24 2.89724 -0.00000 -0.00003 0.00049 0.00046 2.89769 D25 0.81823 -0.00002 0.00048 -0.00043 0.00006 0.81829 D26 0.02210 -0.00011 -0.00202 -0.00148 -0.00350 0.01859 D27 -3.06622 -0.00000 -0.00058 -0.00096 -0.00155 -3.06776 D28 -0.01498 -0.00003 -0.00085 0.00050 -0.00035 -0.01532 D29 3.13030 0.00002 -0.00008 0.00141 0.00133 3.13163 D30 1.18779 -0.00004 0.00104 0.00288 0.00392 1.19170 D31 -0.88728 -0.00011 0.00182 0.00227 0.00409 -0.88319 D32 -2.98391 -0.00014 -0.00019 0.00298 0.00279 -2.98112 D33 -3.00609 0.00009 0.00204 0.00215 0.00419 -3.00190 D34 1.20203 0.00002 0.00282 0.00154 0.00436 1.20639 D35 -0.89460 -0.00001 0.00081 0.00225 0.00306 -0.89154 D36 -0.91379 0.00009 0.00179 0.00239 0.00418 -0.90960 D37 -2.98885 0.00002 0.00257 0.00178 0.00436 -2.98450 D38 1.19770 -0.00001 0.00056 0.00250 0.00306 1.20076 D39 -0.07616 -0.00014 -0.00114 -0.00458 -0.00573 -0.08188 D40 -3.09446 -0.00021 -0.00223 -0.00424 -0.00647 -3.10092 D41 1.92008 -0.00028 -0.00218 -0.00371 -0.00589 1.91420 D42 -1.09822 -0.00035 -0.00327 -0.00336 -0.00663 -1.10485 D43 -2.25476 0.00003 -0.00087 -0.00301 -0.00388 -2.25864 D44 1.01012 -0.00004 -0.00195 -0.00266 -0.00462 1.00550 D45 0.20884 -0.00006 0.00002 0.00005 0.00007 0.20891 D46 -2.95882 -0.00006 -0.00126 0.00216 0.00090 -2.95792 D47 -1.81717 0.00025 0.00167 -0.00103 0.00065 -1.81652 D48 1.29836 0.00025 0.00040 0.00108 0.00148 1.29984 D49 2.37734 -0.00020 -0.00031 -0.00096 -0.00127 2.37607 D50 -0.79031 -0.00020 -0.00159 0.00115 -0.00044 -0.79075 D51 -3.04012 -0.00003 -0.00163 0.00195 0.00032 -3.03980 D52 0.04735 -0.00009 0.00083 -0.00301 -0.00218 0.04517 D53 -0.01784 0.00006 -0.00042 0.00144 0.00102 -0.01681 D54 3.06964 -0.00000 0.00205 -0.00352 -0.00147 3.06817 D55 -0.01145 -0.00012 0.00094 -0.00188 -0.00094 -0.01239 D56 3.06763 0.00003 0.00136 -0.00127 0.00008 3.06771 D57 -3.03143 -0.00018 -0.00005 -0.00161 -0.00166 -3.03309 D58 0.04765 -0.00003 0.00037 -0.00101 -0.00064 0.04701 D59 -3.13939 -0.00003 0.00058 -0.00162 -0.00104 -3.14043 D60 -0.03548 -0.00004 -0.00006 -0.00040 -0.00045 -0.03593 D61 0.05490 0.00003 -0.00180 0.00318 0.00138 0.05628 D62 -3.12438 0.00002 -0.00244 0.00441 0.00197 -3.12240 D63 -3.12012 -0.00003 -0.00006 0.00009 0.00002 -3.12010 D64 0.05840 0.00002 -0.00009 0.00066 0.00057 0.05897 D65 0.05958 -0.00002 0.00059 -0.00118 -0.00058 0.05900 D66 -3.04508 0.00003 0.00057 -0.00060 -0.00003 -3.04512 D67 -0.02968 0.00005 -0.00065 0.00164 0.00100 -0.02869 D68 3.07318 0.00000 -0.00062 0.00105 0.00043 3.07361 D69 3.05405 0.00015 0.00068 -0.00003 0.00065 3.05470 D70 -0.02354 -0.00003 0.00017 -0.00056 -0.00039 -0.02393 D71 0.03375 0.00006 0.00055 0.00077 0.00132 0.03507 D72 3.11513 -0.00005 -0.00106 0.00020 -0.00086 3.11427 D73 -3.08223 0.00005 0.00179 -0.00129 0.00050 -3.08172 D74 -0.00085 -0.00005 0.00019 -0.00186 -0.00167 -0.00252 D75 0.00068 0.00016 0.00347 0.00076 0.00423 0.00492 D76 3.13839 0.00011 0.00267 -0.00020 0.00246 3.14086 D77 -3.12876 0.00002 0.00014 0.00051 0.00065 -3.12811 D78 0.00895 -0.00003 -0.00067 -0.00045 -0.00112 0.00783 D79 -3.10185 0.00001 -0.00205 0.00329 0.00124 -3.10062 D80 0.03701 0.00001 -0.00210 0.00354 0.00144 0.03845 D81 0.04382 0.00006 -0.00120 0.00430 0.00310 0.04692 D82 -3.10051 0.00007 -0.00125 0.00456 0.00330 -3.09720 D83 3.14026 0.00000 -0.00021 0.00040 0.00019 3.14045 D84 0.00290 0.00001 -0.00033 0.00075 0.00042 0.00332 D85 0.00138 -0.00000 -0.00015 0.00014 -0.00001 0.00137 D86 -3.13597 0.00000 -0.00027 0.00049 0.00022 -3.13576 D87 -3.14036 -0.00000 0.00017 -0.00039 -0.00023 -3.14058 D88 0.00159 -0.00001 0.00014 -0.00041 -0.00027 0.00132 D89 -0.00143 0.00000 0.00011 -0.00014 -0.00003 -0.00146 D90 3.14052 -0.00000 0.00008 -0.00016 -0.00007 3.14045 D91 -0.00051 0.00000 0.00007 -0.00005 0.00002 -0.00050 D92 -3.14054 0.00000 -0.00000 0.00009 0.00009 -3.14045 D93 3.13692 -0.00000 0.00019 -0.00040 -0.00021 3.13671 D94 -0.00310 -0.00000 0.00012 -0.00025 -0.00014 -0.00324 D95 -0.00033 0.00000 0.00005 -0.00004 0.00001 -0.00032 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00004 -3.14074 D97 3.13970 -0.00000 0.00013 -0.00018 -0.00006 3.13964 D98 -0.00067 -0.00000 0.00012 -0.00022 -0.00011 -0.00078 D99 0.00029 -0.00000 -0.00009 0.00004 -0.00005 0.00024 D100 -3.14122 -0.00000 -0.00001 0.00002 0.00000 -3.14122 D101 3.14066 -0.00000 -0.00008 0.00008 -0.00000 3.14066 D102 -0.00085 0.00000 -0.00000 0.00006 0.00006 -0.00079 D103 0.00060 0.00000 0.00001 0.00005 0.00006 0.00066 D104 -3.14135 0.00000 0.00004 0.00007 0.00011 -3.14125 D105 -3.14108 -0.00000 -0.00007 0.00007 0.00000 -3.14107 D106 0.00015 0.00000 -0.00004 0.00009 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001808 0.000002 NO RMS Force 0.000182 0.000001 NO Maximum Displacement 0.044160 0.000006 NO RMS Displacement 0.005097 0.000004 NO Predicted change in Energy=-2.995741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182303 5.355421 7.778121 2 9 0 0.036057 7.360781 1.073244 3 9 0 2.828814 10.162190 4.824451 4 8 0 2.570621 5.932085 5.053708 5 1 0 1.621106 5.747784 5.053444 6 7 0 4.947660 6.182529 1.645904 7 7 0 4.795402 8.223963 2.637375 8 7 0 4.640522 7.228072 3.553337 9 7 0 1.774513 7.736158 8.787739 10 7 0 0.078822 9.106503 16.076039 11 6 0 4.979497 7.536885 1.519398 12 6 0 4.722552 6.028083 2.940240 13 6 0 4.279087 7.531342 4.917362 14 6 0 2.759839 7.331195 5.157994 15 6 0 1.971578 8.095009 4.048785 16 6 0 1.288534 7.376775 3.065303 17 6 0 0.695105 8.067526 2.017552 18 6 0 0.724210 9.460902 1.939375 19 6 0 1.427144 10.154608 2.904082 20 6 0 2.045635 9.481411 3.924091 21 6 0 2.370896 7.851498 6.484347 22 6 0 2.088988 7.132846 7.628198 23 6 0 1.811101 5.511293 9.418361 24 6 0 1.628450 6.852743 9.787998 25 6 0 1.296672 7.314629 11.138324 26 6 0 1.185883 6.418957 12.212206 27 6 0 0.872853 6.872575 13.482494 28 6 0 0.664108 8.242896 13.701492 29 6 0 0.773580 9.147843 12.633601 30 6 0 1.087035 8.682997 11.368313 31 6 0 0.342830 8.714473 15.007025 32 1 0 5.153300 8.037341 0.576379 33 1 0 4.615566 5.096523 3.476854 34 1 0 1.253712 6.294042 3.070579 35 1 0 0.163946 9.950372 1.143672 36 1 0 2.316399 8.929656 6.594741 37 1 0 1.732992 4.632613 10.044513 38 1 0 1.348307 5.356403 12.063065 39 1 0 0.789727 6.175035 14.308725 40 1 0 0.612120 10.206639 12.805429 41 1 0 1.174030 9.374623 10.537443 42 1 0 4.562355 8.563681 5.114461 43 1 0 4.821148 6.867094 5.595237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320056 0.000000 3 F 5.678660 5.451508 0.000000 4 O 2.811718 4.930445 4.244174 0.000000 5 H 2.809405 4.577787 4.582356 0.967236 0.000000 6 N 6.777565 5.083312 5.516373 4.162471 4.781871 7 N 6.440815 5.083596 3.522427 4.005125 4.695211 8 N 5.234354 5.231593 3.675196 2.866214 3.682179 9 N 2.617925 7.916854 4.764960 4.222731 4.233453 10 N 9.346159 15.104080 11.630785 11.737877 11.625714 11 C 7.194074 4.966655 4.737197 4.568306 5.193184 12 C 5.505491 5.217757 4.922126 3.017742 3.763398 13 C 4.161139 5.727970 3.005542 2.344157 3.203820 14 C 3.332011 4.909689 2.851411 1.415694 1.953160 15 C 4.632245 3.624800 2.368491 2.459058 2.577137 16 C 5.205319 2.353137 3.636702 2.772117 2.591702 17 C 6.538458 1.351129 4.101099 4.158836 3.931326 18 C 7.285051 2.373657 3.639344 5.055775 4.928397 19 C 6.881767 3.618364 2.377510 4.874232 4.906880 20 C 5.647656 4.082009 1.373855 3.761564 3.923727 21 C 2.817769 5.913739 2.881708 2.402242 2.652411 22 C 1.786176 6.872693 4.193480 2.881284 2.960857 23 C 1.688927 8.729970 6.615935 4.450184 4.375446 24 C 2.566774 8.873599 6.085238 4.914143 4.861789 25 C 3.989210 10.143821 7.093734 6.368432 6.291742 26 C 4.667448 11.237687 8.443338 7.307437 7.203317 27 C 6.046180 12.447011 9.466207 8.649357 8.536623 28 C 6.762303 12.674589 9.336568 9.151983 9.051528 29 C 6.320020 11.720895 8.138533 8.427647 8.350897 30 C 5.016160 10.432702 6.931374 7.045764 6.984145 31 C 8.180706 14.002744 10.581154 10.572287 10.464656 32 H 8.239212 5.185632 5.288131 5.581112 6.145126 33 H 4.948605 5.645893 5.538003 2.714117 3.446240 34 H 4.889197 2.570985 4.529855 2.407917 2.089289 35 H 8.318849 2.593703 4.549123 6.101401 5.922109 36 H 3.767430 6.176427 2.217124 3.380066 3.603240 37 H 2.420922 9.529226 7.682844 5.224785 5.115358 38 H 4.365351 11.247920 8.813911 7.138385 7.025837 39 H 6.727542 13.309845 10.488410 9.427934 9.302363 40 H 7.160560 12.086146 8.283220 9.066241 8.999596 41 H 4.978399 9.742772 5.999738 6.623661 6.589999 42 H 4.801319 6.185933 2.375815 3.300908 4.072339 43 H 3.743480 6.602215 3.926979 2.496472 3.433172 6 7 8 9 10 6 N 0.000000 7 N 2.274566 0.000000 8 N 2.196769 1.361901 0.000000 9 N 7.967963 6.869549 5.989250 0.000000 10 N 15.507546 14.269642 13.459408 7.607399 0.000000 11 C 1.360624 1.325081 2.084989 7.946095 15.439434 12 C 1.322812 2.217864 1.350033 6.767695 14.268500 13 C 3.601211 2.438164 1.443319 4.614614 12.026613 14 C 4.294272 3.360666 2.474374 3.782844 11.381707 15 C 4.276503 3.159540 2.849615 4.756606 12.217221 16 C 4.102452 3.633039 3.390591 5.754269 13.180842 17 C 4.666429 4.149830 4.316206 6.863699 14.110292 18 C 5.354566 4.311824 4.788309 7.139886 14.155825 19 C 5.454765 3.891489 4.394536 6.370792 13.282204 20 C 4.949192 3.286036 3.456650 5.174408 12.315793 21 C 5.730244 4.562473 3.759079 2.382140 9.941287 22 C 6.697981 5.781309 4.808730 1.344401 8.905172 23 C 8.408308 7.889639 6.734349 2.312800 7.762151 24 C 8.818165 7.939852 6.934294 1.342488 6.857131 25 C 10.233151 9.237648 8.289803 2.435419 5.392124 26 C 11.218449 10.390576 9.357628 3.715976 4.835048 27 C 12.537348 11.611600 10.625905 4.857931 3.513886 28 C 12.958824 11.810276 10.946541 5.063076 2.593617 29 C 12.122109 10.814488 10.054350 4.217271 3.512090 30 C 10.755557 9.496946 8.707349 2.833460 4.833066 31 C 14.357394 13.155769 12.323413 6.456495 1.168836 32 H 2.150930 2.100148 3.127321 8.884444 16.344200 33 H 2.154547 3.243138 2.133066 6.576074 13.978606 34 H 3.960730 4.056579 3.546258 5.919194 13.357855 35 H 6.110057 5.163528 5.766900 8.119633 14.956434 36 H 6.241893 4.722733 4.188922 2.554862 9.743359 37 H 9.125401 8.783043 7.571360 3.348610 7.689686 38 H 11.052378 10.437864 9.314359 4.070951 5.637269 39 H 13.327997 12.508555 11.472396 5.821356 3.496038 40 H 12.630335 11.172295 10.521458 4.857599 3.491647 41 H 10.172965 8.766381 8.087149 2.471156 5.652204 42 H 4.224835 2.511110 2.055984 4.685065 11.855501 43 H 4.010220 3.254336 2.081414 4.497703 11.719719 11 12 13 14 15 11 C 0.000000 12 C 2.088372 0.000000 13 C 3.469404 2.522986 0.000000 14 C 4.267151 3.235549 1.551154 0.000000 15 C 3.969494 3.615095 2.529179 1.560485 0.000000 16 C 4.004830 3.691488 3.520997 2.558549 1.396297 17 C 4.345775 4.607712 4.641263 3.829842 2.399177 18 C 4.688890 5.364020 5.022824 4.363364 2.805566 19 C 4.624829 5.281025 4.366738 3.850696 2.418408 20 C 4.262778 4.478763 3.126926 2.579929 1.393966 21 C 5.617340 4.627723 2.489806 1.476890 2.480063 22 C 6.770210 5.489364 3.507702 2.567351 3.708334 23 C 8.748450 7.121072 5.516389 4.728940 5.961014 24 C 8.948034 7.559452 5.586544 4.790187 5.882136 25 C 10.302249 8.977774 6.902328 6.156742 7.164220 26 C 11.400764 9.931272 8.001254 7.285013 8.370658 27 C 12.665762 11.254886 9.241098 8.548003 9.575825 28 C 12.943123 11.712425 9.525509 8.843904 9.741976 29 C 11.992099 10.921929 8.627978 7.945447 8.731708 30 C 10.652041 9.554997 7.289052 6.572192 7.396191 31 C 14.310887 13.115104 10.894734 10.235174 11.095926 32 H 1.081641 3.132172 4.456951 5.217135 4.710019 33 H 3.149516 1.080372 2.848969 3.356146 4.038403 34 H 4.222830 3.481461 3.754253 2.775141 2.171567 35 H 5.399595 6.276375 6.084967 5.451012 3.892247 36 H 5.898390 5.250149 2.936158 2.194529 2.701375 37 H 9.573514 7.832975 6.416612 5.675810 6.927760 38 H 11.362612 9.750006 8.023771 7.319305 8.492179 39 H 13.526851 12.030426 10.110040 9.431538 10.504734 40 H 12.392581 11.475100 9.100850 8.447730 9.109661 41 H 9.959116 9.028224 6.680148 5.968991 6.661545 42 H 3.762020 3.343973 1.088491 2.184029 2.840324 43 H 4.133541 2.786157 1.092964 2.157677 3.466892 16 17 18 19 20 16 C 0.000000 17 C 1.388193 0.000000 18 C 2.435110 1.395871 0.000000 19 C 2.785957 2.382798 1.380580 0.000000 20 C 2.395873 2.730914 2.384466 1.369724 0.000000 21 C 3.617559 4.775689 5.094951 4.360422 3.052429 22 C 4.638991 5.856270 6.296441 5.646800 4.386120 23 C 6.641871 7.908967 8.527367 8.008972 6.782614 24 C 6.751650 7.920017 8.319917 7.637482 6.439670 25 C 8.073264 9.171544 9.463343 8.711213 7.569745 26 C 9.197488 10.338744 10.723695 10.032670 8.877536 27 C 10.437667 11.528418 11.830686 11.089715 9.977200 28 C 10.689648 11.685297 11.825165 10.991857 9.951889 29 C 9.744444 10.671164 10.698921 9.803278 8.808233 30 C 8.407544 9.379187 9.467928 8.597937 7.548035 31 C 12.053569 13.010344 13.094506 12.236460 11.239180 32 H 4.644083 4.685445 4.847795 4.877014 4.790625 33 H 4.054388 5.130930 6.046015 6.006524 5.102137 34 H 1.083306 2.136856 3.404262 3.868045 3.393368 35 H 3.403052 2.142639 1.089321 2.176333 3.389897 36 H 3.990598 4.931787 4.948709 3.989015 2.740459 37 H 7.512478 8.792493 9.488059 9.031706 7.814611 38 H 9.221995 10.425411 10.941915 10.340017 9.151221 39 H 11.318460 12.436375 12.798517 12.095833 10.970417 40 H 10.165418 10.998227 10.892191 9.934970 9.025469 41 H 7.735463 8.632868 8.610259 7.677281 6.671396 42 H 4.040506 4.979221 5.061376 4.152875 2.931397 43 H 4.374895 5.591521 6.072732 5.437769 4.163035 21 22 23 24 25 21 C 0.000000 22 C 1.379974 0.000000 23 C 3.794519 2.431325 0.000000 24 C 3.530276 2.226047 1.403382 0.000000 25 C 4.806421 3.603025 2.544588 1.465195 0.000000 26 C 6.022026 4.726348 3.003385 2.502163 1.402757 27 C 7.223330 5.984940 4.387548 3.771024 2.422844 28 C 7.426540 6.336196 5.207922 4.263557 2.798508 29 C 6.484231 5.553788 4.963740 3.754430 2.422840 30 C 5.117892 4.170772 3.792927 2.477975 1.403309 31 C 8.803057 7.745818 6.606765 5.688331 4.223296 32 H 6.533023 7.741852 9.784266 9.933869 11.267234 33 H 4.655475 5.269143 6.583203 7.199841 8.639049 34 H 3.915046 4.708840 6.420103 6.751022 8.132155 35 H 6.148065 7.327572 9.533573 9.298626 10.398234 36 H 1.085164 2.085252 4.462439 3.870883 4.928722 37 H 4.841789 3.495207 1.081778 2.237343 2.929165 38 H 6.196231 4.834501 2.689354 2.737415 2.166209 39 H 8.156685 6.872766 5.039783 4.647550 3.406921 40 H 6.971087 6.199440 5.912365 4.624548 3.407576 41 H 4.492214 3.785025 4.072287 2.669840 2.149342 42 H 2.680724 3.805747 5.950633 5.777288 6.965037 43 H 2.786271 3.415883 5.051224 5.269988 6.583922 26 27 28 29 30 26 C 0.000000 27 C 1.384698 0.000000 28 C 2.411840 1.403323 0.000000 29 C 2.791843 2.430498 1.404031 0.000000 30 C 2.418223 2.791642 2.411696 1.383939 0.000000 31 C 3.713643 2.449022 1.424789 2.450815 3.714169 32 H 12.399679 13.647224 13.873127 12.876015 11.550637 33 H 9.477232 10.829363 11.404249 10.724741 9.358870 34 H 9.142732 10.434929 10.824139 9.991301 8.636393 35 H 11.663091 12.736637 12.683235 11.534044 10.344158 36 H 6.256005 7.331887 7.328548 6.236644 4.935501 37 H 2.861686 4.192492 5.248824 5.292556 4.309909 38 H 1.085194 2.130637 3.388866 3.876962 3.408397 39 H 2.147517 1.084495 2.158833 3.412314 3.876117 40 H 3.876552 3.412094 2.159148 1.084732 2.147634 41 H 3.397195 3.876116 3.398827 2.146082 1.084555 42 H 8.147293 9.300336 9.435906 8.439996 7.155610 43 H 7.563085 8.820312 9.213315 8.433457 7.111225 31 32 33 34 35 31 C 0.000000 32 H 15.226381 0.000000 33 H 12.817592 4.165372 0.000000 34 H 12.213392 4.946404 3.591820 0.000000 35 H 13.919482 5.373562 6.987167 4.274261 0.000000 36 H 8.643368 6.713040 5.449797 4.527194 5.948871 37 H 6.574242 10.627146 7.187391 7.185110 10.486440 38 H 4.577611 12.393924 9.190513 9.041732 11.905477 39 H 2.671345 14.528808 11.538183 11.248350 13.709974 40 H 2.673219 13.224138 11.364998 10.511297 11.673179 41 H 4.593893 10.809519 8.944172 8.077771 9.465447 42 H 10.755927 4.606564 3.834810 4.502869 6.085727 43 H 10.585363 5.164178 2.768525 4.407822 7.142308 36 37 38 39 40 36 H 0.000000 37 H 5.541287 0.000000 38 H 6.603628 2.178625 0.000000 39 H 8.332120 4.631665 2.454620 0.000000 40 H 6.565661 6.320505 4.961639 4.306423 0.000000 41 H 4.128911 4.800216 4.301625 4.960606 2.480273 42 H 2.714679 6.911150 8.300592 10.221196 8.800833 43 H 3.395135 5.858811 7.495039 9.625808 8.991960 41 42 43 41 H 0.000000 42 H 6.445705 0.000000 43 H 6.634348 1.782282 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3451929 0.0570098 0.0543083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.6234944958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.007563 -0.004108 0.003443 Rot= 1.000000 0.000111 0.000008 -0.000253 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1856 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3454 1186. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61731593 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000067390 -0.000110401 -0.000045344 2 9 0.000061514 0.000058203 0.000141048 3 9 -0.000107470 0.000031730 -0.000162956 4 8 -0.000138121 -0.000327842 -0.000013300 5 1 0.000195225 0.000014152 -0.000048106 6 7 -0.000064448 -0.000416723 0.000062107 7 7 -0.000014055 0.000507250 0.000129646 8 7 0.000075032 -0.000000197 -0.000307098 9 7 0.000003531 0.000030077 -0.000222225 10 7 0.000006135 -0.000153258 0.000118489 11 6 -0.000041023 -0.000211496 0.000623466 12 6 0.000026051 -0.000101057 -0.000389642 13 6 0.000080367 0.000101946 -0.000073141 14 6 0.000221859 0.000421162 -0.000086568 15 6 -0.000243626 -0.000352378 -0.000094250 16 6 0.000064361 0.000040007 0.000057130 17 6 -0.000048742 -0.000332533 -0.000193445 18 6 0.000039161 0.000479058 0.000008895 19 6 0.000028379 -0.000403075 0.000087905 20 6 -0.000000745 0.000567348 0.000014333 21 6 -0.000025017 0.000089230 0.000061543 22 6 0.000015307 0.000158932 0.000138936 23 6 -0.000013574 0.000037989 0.000193341 24 6 0.000023631 -0.000257152 -0.000020328 25 6 -0.000011739 -0.000036254 0.000032737 26 6 0.000019160 -0.000146468 0.000067285 27 6 0.000010032 -0.000151000 0.000021779 28 6 0.000000204 -0.000173787 0.000154617 29 6 -0.000006109 0.000169418 -0.000053688 30 6 -0.000057993 0.000183791 0.000050788 31 6 -0.000006426 0.000326612 -0.000305872 32 1 -0.000043420 -0.000069076 0.000180118 33 1 0.000042448 0.000086439 -0.000084785 34 1 0.000015872 0.000084759 0.000005494 35 1 0.000031075 -0.000054425 0.000083791 36 1 0.000002680 -0.000133413 0.000006249 37 1 0.000002391 0.000101047 -0.000052122 38 1 -0.000009842 0.000122706 0.000019706 39 1 0.000008619 0.000053473 -0.000092974 40 1 0.000015253 -0.000083172 -0.000031148 41 1 -0.000011173 -0.000063227 0.000091223 42 1 0.000002125 -0.000153586 0.000019888 43 1 -0.000079501 0.000065192 -0.000093520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623466 RMS 0.000166198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558937 RMS 0.000117899 Search for a local minimum. Step number 7 out of a maximum of 236 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 3 2 4 5 6 7 DE= -2.53D-05 DEPred=-3.00D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 6.3994D-01 1.0143D-01 Trust test= 8.44D-01 RLast= 3.38D-02 DXMaxT set to 3.81D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00313 0.00886 0.01078 0.01123 0.01174 Eigenvalues --- 0.01349 0.01464 0.01568 0.01683 0.01713 Eigenvalues --- 0.01758 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02120 0.02125 0.02130 0.02155 Eigenvalues --- 0.02166 0.02172 0.02174 0.02177 0.02184 Eigenvalues --- 0.02209 0.02212 0.02220 0.02267 0.02293 Eigenvalues --- 0.02323 0.02430 0.02449 0.02480 0.02595 Eigenvalues --- 0.03593 0.04636 0.05480 0.06601 0.07129 Eigenvalues --- 0.07427 0.08379 0.09286 0.12595 0.13623 Eigenvalues --- 0.15695 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16013 0.16087 Eigenvalues --- 0.16302 0.17244 0.18797 0.22036 0.22122 Eigenvalues --- 0.22315 0.22956 0.23393 0.23513 0.23663 Eigenvalues --- 0.23729 0.24001 0.24554 0.24904 0.24943 Eigenvalues --- 0.24989 0.24997 0.25164 0.25344 0.26027 Eigenvalues --- 0.26255 0.26459 0.27758 0.30945 0.32630 Eigenvalues --- 0.34174 0.34290 0.34811 0.34877 0.34961 Eigenvalues --- 0.35048 0.35140 0.35169 0.35277 0.35404 Eigenvalues --- 0.35588 0.35670 0.35951 0.36276 0.37162 Eigenvalues --- 0.39764 0.41407 0.41541 0.41870 0.42283 Eigenvalues --- 0.43382 0.43691 0.44139 0.45130 0.45221 Eigenvalues --- 0.46026 0.46217 0.46682 0.46719 0.48164 Eigenvalues --- 0.48706 0.49231 0.50703 0.51017 0.51795 Eigenvalues --- 0.53085 0.53644 0.53881 0.55130 0.56004 Eigenvalues --- 0.58700 0.64666 1.22400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.44686153D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99369 0.04687 0.12007 -0.16063 Iteration 1 RMS(Cart)= 0.00815555 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37538 0.00011 0.00007 0.00056 0.00062 3.37601 R2 3.19161 0.00007 0.00019 0.00043 0.00061 3.19222 R3 2.55326 -0.00016 -0.00003 -0.00049 -0.00052 2.55274 R4 2.59621 -0.00015 0.00033 -0.00097 -0.00064 2.59557 R5 1.82781 -0.00019 0.00029 -0.00035 -0.00006 1.82775 R6 2.67527 0.00031 -0.00002 0.00083 0.00081 2.67609 R7 2.57121 0.00012 -0.00012 0.00023 0.00011 2.57132 R8 2.49975 -0.00053 0.00002 -0.00060 -0.00057 2.49918 R9 2.57362 -0.00029 0.00004 -0.00016 -0.00012 2.57350 R10 2.50404 -0.00009 0.00005 -0.00018 -0.00013 2.50391 R11 2.55119 0.00022 0.00003 0.00032 0.00034 2.55153 R12 2.72748 -0.00016 -0.00003 -0.00033 -0.00037 2.72711 R13 2.54055 -0.00011 0.00012 -0.00045 -0.00032 2.54023 R14 2.53693 0.00016 -0.00017 0.00045 0.00028 2.53721 R15 2.20878 0.00005 -0.00004 0.00005 0.00001 2.20879 R16 2.04401 -0.00019 0.00021 -0.00045 -0.00024 2.04377 R17 2.04161 -0.00012 0.00023 -0.00035 -0.00012 2.04148 R18 2.93126 -0.00006 0.00011 -0.00029 -0.00019 2.93107 R19 2.05695 -0.00014 0.00028 -0.00044 -0.00016 2.05679 R20 2.06540 -0.00014 0.00022 -0.00037 -0.00015 2.06526 R21 2.94889 0.00019 -0.00079 0.00128 0.00049 2.94938 R22 2.79092 0.00012 0.00020 -0.00001 0.00019 2.79111 R23 2.63862 -0.00010 0.00013 -0.00030 -0.00018 2.63844 R24 2.63421 0.00040 -0.00051 0.00119 0.00068 2.63490 R25 2.62330 -0.00000 0.00004 -0.00000 0.00004 2.62335 R26 2.04715 -0.00009 0.00015 -0.00021 -0.00006 2.04709 R27 2.63781 0.00022 -0.00017 0.00066 0.00049 2.63831 R28 2.60892 -0.00019 0.00007 -0.00080 -0.00074 2.60818 R29 2.05852 -0.00010 0.00016 -0.00033 -0.00017 2.05835 R30 2.58840 -0.00027 0.00005 -0.00065 -0.00060 2.58780 R31 2.60777 0.00008 0.00001 0.00011 0.00012 2.60789 R32 2.05066 -0.00013 0.00021 -0.00044 -0.00022 2.05044 R33 2.65201 -0.00015 0.00005 -0.00054 -0.00049 2.65152 R34 2.04426 -0.00011 0.00019 -0.00033 -0.00014 2.04412 R35 2.76882 0.00009 -0.00004 0.00021 0.00016 2.76898 R36 2.65083 0.00004 -0.00007 0.00010 0.00004 2.65086 R37 2.65187 0.00012 -0.00008 0.00028 0.00020 2.65207 R38 2.61670 -0.00008 0.00005 -0.00022 -0.00017 2.61653 R39 2.05072 -0.00012 0.00024 -0.00035 -0.00010 2.05062 R40 2.65190 0.00008 -0.00007 0.00021 0.00014 2.65204 R41 2.04940 -0.00010 0.00020 -0.00029 -0.00009 2.04931 R42 2.65323 0.00004 -0.00005 0.00009 0.00004 2.65327 R43 2.69246 -0.00012 0.00012 -0.00029 -0.00017 2.69229 R44 2.61527 -0.00011 0.00007 -0.00026 -0.00019 2.61508 R45 2.04985 -0.00009 0.00019 -0.00025 -0.00006 2.04978 R46 2.04951 -0.00011 0.00019 -0.00033 -0.00014 2.04937 A1 1.54899 0.00001 0.00004 -0.00022 -0.00018 1.54880 A2 1.89604 0.00005 -0.00039 0.00027 -0.00012 1.89592 A3 1.78357 -0.00035 0.00027 -0.00086 -0.00059 1.78298 A4 1.77632 -0.00056 0.00036 -0.00131 -0.00095 1.77537 A5 1.91520 0.00030 -0.00025 0.00069 0.00044 1.91564 A6 2.10649 -0.00019 0.00011 -0.00064 -0.00053 2.10596 A7 2.25385 -0.00011 0.00013 -0.00010 0.00003 2.25388 A8 1.95279 0.00002 0.00017 -0.00018 -0.00001 1.95278 A9 2.02021 0.00056 -0.00037 0.00139 0.00102 2.02122 A10 2.14763 -0.00025 0.00016 -0.00059 -0.00043 2.14720 A11 2.11530 -0.00031 0.00022 -0.00081 -0.00059 2.11471 A12 1.92935 0.00005 -0.00000 0.00009 0.00008 1.92943 A13 2.21871 -0.00006 -0.00006 -0.00011 -0.00018 2.21854 A14 2.13512 0.00001 0.00007 0.00002 0.00009 2.13521 A15 1.94418 -0.00010 0.00023 -0.00031 -0.00007 1.94410 A16 1.88099 0.00010 -0.00017 0.00110 0.00093 1.88192 A17 1.91160 -0.00003 -0.00001 -0.00069 -0.00069 1.91091 A18 1.92748 0.00008 -0.00022 0.00084 0.00061 1.92810 A19 1.88717 -0.00001 -0.00006 -0.00064 -0.00071 1.88646 A20 1.91243 -0.00003 0.00024 -0.00032 -0.00008 1.91235 A21 1.82038 -0.00021 0.00051 -0.00175 -0.00124 1.81914 A22 1.94321 -0.00000 0.00032 -0.00079 -0.00047 1.94273 A23 1.95965 0.00006 0.00051 -0.00110 -0.00058 1.95907 A24 1.89792 0.00021 -0.00058 0.00175 0.00117 1.89910 A25 1.93029 0.00005 -0.00017 0.00112 0.00095 1.93123 A26 1.91016 -0.00010 -0.00058 0.00078 0.00020 1.91036 A27 2.08977 -0.00012 0.00080 -0.00125 -0.00045 2.08931 A28 2.12183 0.00019 -0.00100 0.00141 0.00042 2.12224 A29 2.06528 -0.00007 0.00014 -0.00004 0.00009 2.06537 A30 2.07691 0.00008 -0.00025 0.00068 0.00043 2.07733 A31 2.12517 -0.00005 0.00026 -0.00055 -0.00029 2.12488 A32 2.07975 -0.00003 -0.00004 -0.00012 -0.00016 2.07959 A33 2.06660 -0.00001 0.00007 0.00001 0.00007 2.06668 A34 2.08653 0.00007 -0.00018 0.00037 0.00019 2.08672 A35 2.12947 -0.00006 0.00011 -0.00041 -0.00029 2.12917 A36 2.06355 -0.00006 0.00006 -0.00082 -0.00076 2.06279 A37 2.06999 0.00002 -0.00001 0.00040 0.00039 2.07038 A38 2.14899 0.00004 -0.00006 0.00040 0.00035 2.14934 A39 2.09822 0.00021 -0.00023 0.00196 0.00173 2.09995 A40 2.05386 0.00021 -0.00076 0.00181 0.00104 2.05491 A41 2.09658 -0.00011 0.00056 -0.00039 0.00017 2.09675 A42 2.13110 -0.00010 0.00018 -0.00140 -0.00122 2.12988 A43 2.23285 0.00008 0.00028 -0.00028 0.00000 2.23285 A44 2.04273 -0.00002 -0.00032 0.00057 0.00025 2.04298 A45 2.00736 -0.00006 0.00005 -0.00029 -0.00025 2.00711 A46 1.96751 -0.00004 -0.00016 0.00018 0.00001 1.96752 A47 2.18600 0.00005 0.00028 -0.00034 -0.00006 2.18593 A48 2.12822 -0.00002 -0.00004 0.00008 0.00004 2.12826 A49 1.95263 -0.00001 -0.00005 0.00002 -0.00004 1.95259 A50 2.09791 0.00002 0.00018 -0.00005 0.00012 2.09803 A51 2.23262 -0.00001 -0.00013 0.00005 -0.00009 2.23253 A52 2.00270 0.00002 -0.00001 0.00022 0.00021 2.00291 A53 2.09886 0.00004 -0.00007 -0.00007 -0.00013 2.09873 A54 2.18162 -0.00006 0.00008 -0.00016 -0.00008 2.18154 A55 2.12015 -0.00005 0.00018 -0.00026 -0.00008 2.12007 A56 2.08548 0.00004 -0.00010 0.00022 0.00012 2.08560 A57 2.07755 0.00001 -0.00008 0.00004 -0.00004 2.07751 A58 2.10712 -0.00002 0.00005 -0.00002 0.00003 2.10715 A59 2.10384 0.00001 -0.00009 0.00003 -0.00006 2.10378 A60 2.07222 0.00001 0.00004 -0.00001 0.00003 2.07225 A61 2.09056 -0.00002 0.00009 -0.00010 -0.00001 2.09056 A62 2.10079 -0.00001 0.00008 -0.00010 -0.00003 2.10077 A63 2.09183 0.00003 -0.00017 0.00020 0.00003 2.09186 A64 2.09334 0.00005 -0.00019 0.00020 0.00001 2.09335 A65 2.09409 0.00006 0.00005 -0.00000 0.00005 2.09414 A66 2.09576 -0.00011 0.00014 -0.00020 -0.00006 2.09570 A67 2.09042 -0.00004 0.00015 -0.00016 -0.00001 2.09040 A68 2.09098 0.00004 -0.00018 0.00021 0.00003 2.09101 A69 2.10179 0.00000 0.00003 -0.00005 -0.00002 2.10177 A70 2.10737 0.00002 -0.00002 0.00004 0.00002 2.10740 A71 2.07635 0.00000 -0.00014 0.00003 -0.00011 2.07624 A72 2.09947 -0.00002 0.00015 -0.00007 0.00008 2.09955 A73 3.14634 -0.00042 0.00228 -0.00820 -0.00592 3.14042 A74 3.14136 0.00003 0.00019 0.00055 0.00074 3.14210 D1 -0.01339 -0.00005 -0.00352 0.00275 -0.00077 -0.01416 D2 3.07081 -0.00004 -0.00211 0.00106 -0.00105 3.06975 D3 0.00466 0.00004 0.00369 -0.00316 0.00052 0.00518 D4 3.13843 0.00002 0.00091 -0.00064 0.00026 3.13869 D5 -2.98588 -0.00003 0.00116 0.00003 0.00119 -2.98469 D6 -0.94207 0.00010 0.00093 0.00071 0.00164 -0.94043 D7 1.20663 0.00001 0.00079 0.00034 0.00112 1.20776 D8 0.00356 -0.00002 -0.00106 0.00082 -0.00023 0.00333 D9 3.13404 0.00001 -0.00022 0.00031 0.00009 3.13414 D10 -0.01189 0.00002 0.00095 -0.00077 0.00018 -0.01171 D11 3.13326 0.00002 -0.00020 0.00052 0.00032 3.13358 D12 -0.01303 -0.00001 -0.00005 -0.00001 -0.00005 -0.01309 D13 -3.03374 0.00001 0.00001 0.00046 0.00046 -3.03328 D14 0.00586 0.00002 0.00070 -0.00052 0.00018 0.00604 D15 -3.12484 -0.00002 -0.00012 -0.00002 -0.00014 -3.12498 D16 0.01657 -0.00000 -0.00061 0.00054 -0.00007 0.01649 D17 -3.12838 -0.00000 0.00047 -0.00068 -0.00021 -3.12859 D18 3.02407 -0.00002 -0.00068 -0.00002 -0.00070 3.02337 D19 -0.12088 -0.00002 0.00041 -0.00124 -0.00083 -0.12171 D20 1.72615 0.00008 -0.00032 0.00155 0.00123 1.72738 D21 -0.39077 -0.00001 -0.00007 -0.00002 -0.00009 -0.39086 D22 -2.47017 -0.00002 -0.00025 0.00011 -0.00015 -2.47032 D23 -1.26858 0.00008 -0.00022 0.00206 0.00184 -1.26674 D24 2.89769 -0.00002 0.00002 0.00050 0.00052 2.89821 D25 0.81829 -0.00003 -0.00016 0.00062 0.00046 0.81875 D26 0.01859 0.00005 0.00231 -0.00151 0.00080 0.01939 D27 -3.06776 0.00003 0.00094 0.00013 0.00107 -3.06669 D28 -0.01532 -0.00002 0.00055 -0.00095 -0.00040 -0.01572 D29 3.13163 -0.00002 -0.00039 -0.00003 -0.00042 3.13121 D30 1.19170 -0.00010 -0.00536 -0.00300 -0.00836 1.18334 D31 -0.88319 -0.00009 -0.00573 -0.00200 -0.00772 -0.89091 D32 -2.98112 -0.00013 -0.00454 -0.00475 -0.00929 -2.99041 D33 -3.00190 0.00000 -0.00557 -0.00126 -0.00683 -3.00873 D34 1.20639 0.00002 -0.00593 -0.00026 -0.00619 1.20020 D35 -0.89154 -0.00002 -0.00475 -0.00301 -0.00776 -0.89930 D36 -0.90960 0.00001 -0.00546 -0.00155 -0.00701 -0.91661 D37 -2.98450 0.00002 -0.00582 -0.00055 -0.00636 -2.99086 D38 1.20076 -0.00002 -0.00464 -0.00330 -0.00794 1.19282 D39 -0.08188 0.00001 0.00116 -0.00459 -0.00343 -0.08531 D40 -3.10092 0.00000 0.00180 -0.00579 -0.00398 -3.10491 D41 1.91420 -0.00012 0.00162 -0.00611 -0.00450 1.90970 D42 -1.10485 -0.00013 0.00225 -0.00731 -0.00506 -1.10990 D43 -2.25864 0.00001 0.00070 -0.00319 -0.00249 -2.26113 D44 1.00550 0.00000 0.00133 -0.00439 -0.00305 1.00245 D45 0.20891 -0.00005 -0.00006 -0.00007 -0.00013 0.20878 D46 -2.95792 -0.00006 0.00046 -0.00046 -0.00001 -2.95793 D47 -1.81652 0.00014 -0.00091 0.00207 0.00117 -1.81536 D48 1.29984 0.00013 -0.00039 0.00167 0.00129 1.30112 D49 2.37607 -0.00009 0.00028 -0.00129 -0.00100 2.37507 D50 -0.79075 -0.00009 0.00080 -0.00169 -0.00088 -0.79164 D51 -3.03980 -0.00003 0.00078 -0.00125 -0.00047 -3.04028 D52 0.04517 -0.00002 -0.00007 -0.00095 -0.00101 0.04416 D53 -0.01681 0.00000 0.00008 0.00001 0.00009 -0.01672 D54 3.06817 0.00001 -0.00077 0.00032 -0.00045 3.06772 D55 -0.01239 0.00002 -0.00013 0.00104 0.00091 -0.01148 D56 3.06771 0.00001 -0.00069 0.00138 0.00070 3.06841 D57 -3.03309 0.00001 0.00046 -0.00006 0.00040 -3.03270 D58 0.04701 0.00001 -0.00010 0.00029 0.00019 0.04719 D59 -3.14043 0.00002 0.00002 0.00028 0.00030 -3.14014 D60 -0.03593 -0.00001 0.00006 -0.00048 -0.00042 -0.03635 D61 0.05628 0.00002 0.00083 -0.00000 0.00083 0.05711 D62 -3.12240 -0.00002 0.00087 -0.00076 0.00011 -3.12229 D63 -3.12010 -0.00002 -0.00013 -0.00020 -0.00033 -3.12043 D64 0.05897 -0.00001 -0.00012 0.00039 0.00027 0.05925 D65 0.05900 0.00001 -0.00017 0.00057 0.00039 0.05939 D66 -3.04512 0.00003 -0.00016 0.00116 0.00100 -3.04412 D67 -0.02869 -0.00000 0.00015 -0.00025 -0.00010 -0.02878 D68 3.07361 -0.00002 0.00014 -0.00087 -0.00073 3.07288 D69 3.05470 0.00001 -0.00063 0.00026 -0.00038 3.05432 D70 -0.02393 -0.00001 -0.00002 -0.00017 -0.00019 -0.02412 D71 0.03507 -0.00002 -0.00071 0.00061 -0.00010 0.03496 D72 3.11427 -0.00001 0.00081 -0.00123 -0.00041 3.11386 D73 -3.08172 -0.00002 -0.00122 0.00099 -0.00023 -3.08195 D74 -0.00252 -0.00000 0.00031 -0.00085 -0.00054 -0.00306 D75 0.00492 -0.00002 -0.00331 0.00311 -0.00020 0.00472 D76 3.14086 -0.00001 -0.00232 0.00214 -0.00018 3.14067 D77 -3.12811 0.00000 -0.00026 0.00035 0.00009 -3.12802 D78 0.00783 0.00001 0.00073 -0.00062 0.00011 0.00794 D79 -3.10062 0.00004 0.00106 0.00044 0.00150 -3.09911 D80 0.03845 0.00003 0.00103 0.00039 0.00142 0.03987 D81 0.04692 0.00003 0.00002 0.00146 0.00148 0.04840 D82 -3.09720 0.00003 -0.00001 0.00141 0.00140 -3.09580 D83 3.14045 -0.00000 0.00007 -0.00010 -0.00003 3.14042 D84 0.00332 0.00000 0.00009 0.00003 0.00012 0.00344 D85 0.00137 0.00000 0.00010 -0.00005 0.00004 0.00142 D86 -3.13576 0.00001 0.00012 0.00008 0.00020 -3.13556 D87 -3.14058 0.00000 -0.00003 0.00009 0.00006 -3.14053 D88 0.00132 0.00000 -0.00001 0.00001 -0.00000 0.00132 D89 -0.00146 -0.00000 -0.00006 0.00004 -0.00002 -0.00148 D90 3.14045 -0.00000 -0.00004 -0.00004 -0.00008 3.14037 D91 -0.00050 -0.00000 -0.00005 0.00001 -0.00003 -0.00053 D92 -3.14045 0.00000 -0.00002 0.00005 0.00003 -3.14042 D93 3.13671 -0.00001 -0.00007 -0.00012 -0.00019 3.13653 D94 -0.00324 -0.00000 -0.00004 -0.00008 -0.00012 -0.00336 D95 -0.00032 -0.00000 -0.00004 0.00004 -0.00000 -0.00032 D96 -3.14074 0.00000 -0.00003 0.00005 0.00001 -3.14073 D97 3.13964 -0.00000 -0.00007 0.00000 -0.00006 3.13958 D98 -0.00078 -0.00000 -0.00006 0.00001 -0.00005 -0.00083 D99 0.00024 0.00000 0.00008 -0.00005 0.00003 0.00026 D100 -3.14122 0.00000 0.00001 0.00003 0.00004 -3.14118 D101 3.14066 0.00000 0.00007 -0.00006 0.00001 3.14067 D102 -0.00079 -0.00000 -0.00000 0.00002 0.00002 -0.00077 D103 0.00066 -0.00000 -0.00002 0.00001 -0.00001 0.00065 D104 -3.14125 0.00000 -0.00005 0.00010 0.00004 -3.14120 D105 -3.14107 -0.00000 0.00005 -0.00007 -0.00003 -3.14110 D106 0.00020 0.00000 0.00002 0.00002 0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.000559 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.051037 0.000006 NO RMS Displacement 0.008155 0.000004 NO Predicted change in Energy=-7.186122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182658 5.359063 7.774742 2 9 0 0.040846 7.363659 1.069106 3 9 0 2.817777 10.172144 4.826907 4 8 0 2.571495 5.938634 5.051831 5 1 0 1.622119 5.753799 5.050231 6 7 0 4.950132 6.163612 1.656294 7 7 0 4.798288 8.213220 2.632498 8 7 0 4.642026 7.223989 3.555322 9 7 0 1.773043 7.738682 8.786683 10 7 0 0.081150 9.094460 16.079708 11 6 0 4.982984 7.517085 1.520319 12 6 0 4.723888 6.019202 2.951281 13 6 0 4.278918 7.537793 4.916310 14 6 0 2.759663 7.338272 5.156781 15 6 0 1.970115 8.101471 4.047698 16 6 0 1.291215 7.382152 3.062274 17 6 0 0.695944 8.071736 2.014768 18 6 0 0.718865 9.465627 1.939079 19 6 0 1.417833 10.159661 2.905869 20 6 0 2.038583 9.488752 3.925586 21 6 0 2.369739 7.856962 6.483592 22 6 0 2.087986 7.136902 7.626671 23 6 0 1.812443 5.513346 9.415691 24 6 0 1.628554 6.854082 9.786322 25 6 0 1.297026 7.314559 11.137284 26 6 0 1.189616 6.418036 12.210826 27 6 0 0.876858 6.870144 13.481622 28 6 0 0.664977 8.239900 13.701617 29 6 0 0.771086 9.145728 12.634106 30 6 0 1.084273 8.682381 11.368311 31 6 0 0.343976 8.710004 15.007653 32 1 0 5.157836 8.010334 0.573848 33 1 0 4.616049 5.091779 3.494715 34 1 0 1.261444 6.299292 3.065655 35 1 0 0.156868 9.954358 1.144268 36 1 0 2.314104 8.934812 6.595252 37 1 0 1.735562 4.634243 10.041271 38 1 0 1.354656 5.356049 12.060923 39 1 0 0.796396 6.171958 14.307506 40 1 0 0.607258 10.204006 12.806676 41 1 0 1.168738 9.374566 10.537743 42 1 0 4.561972 8.571338 5.106819 43 1 0 4.820040 6.878206 5.599343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319243 0.000000 3 F 5.679689 5.451606 0.000000 4 O 2.810933 4.929197 4.246628 0.000000 5 H 2.809445 4.576181 4.582712 0.967203 0.000000 6 N 6.763255 5.087828 5.537874 4.151891 4.770998 7 N 6.436646 5.079292 3.546157 3.998189 4.688521 8 N 5.227805 5.231792 3.692754 2.859855 3.676418 9 N 2.618090 7.918468 4.763720 4.222181 4.233629 10 N 9.345693 15.110112 11.630824 11.737765 11.626864 11 C 7.184476 4.965064 4.761405 4.558328 5.183133 12 C 5.491759 5.223125 4.939449 3.008587 3.754597 13 C 4.160746 5.726479 3.013757 2.343282 3.202991 14 C 3.332255 4.909348 2.853599 1.416124 1.953436 15 C 4.632152 3.624702 2.369258 2.459228 2.576381 16 C 5.205277 2.352974 3.637083 2.771497 2.590946 17 C 6.538059 1.350853 4.101465 4.158313 3.929970 18 C 7.284334 2.373781 3.639250 5.055802 4.926743 19 C 6.880162 3.617654 2.377054 4.873721 4.904247 20 C 5.647220 4.082457 1.373516 3.762414 3.922773 21 C 2.818079 5.914707 2.881911 2.402213 2.652688 22 C 1.786505 6.873417 4.193324 2.880873 2.961090 23 C 1.689253 8.730847 6.616044 4.449753 4.376218 24 C 2.566820 8.875266 6.084372 4.913510 4.862224 25 C 3.989361 10.146360 7.092203 6.367903 6.292367 26 C 4.667590 11.240633 8.441949 7.306889 7.204332 27 C 6.046235 12.450423 9.464379 8.648750 8.537564 28 C 6.762427 12.678237 9.334270 9.151472 9.052254 29 C 6.320189 11.724260 8.136021 8.427207 8.351324 30 C 5.016436 10.435584 6.929243 7.045417 6.984555 31 C 8.180743 14.006699 10.578523 10.571694 10.465326 32 H 8.230055 5.181415 5.313926 5.570766 6.134431 33 H 4.930666 5.654865 5.551452 2.705914 3.438242 34 H 4.889598 2.570787 4.530250 2.406492 2.089543 35 H 8.317677 2.594385 4.548592 6.101271 5.920152 36 H 3.767553 6.178553 2.216241 3.380159 3.603440 37 H 2.421241 9.530033 7.683042 5.224436 5.116323 38 H 4.365425 11.250628 8.812859 7.137749 7.027058 39 H 6.727520 13.313386 10.486622 9.427244 9.303431 40 H 7.160706 12.089622 8.280346 9.065828 8.999818 41 H 4.978601 9.745306 5.997426 6.623336 6.590015 42 H 4.806002 6.180793 2.383935 3.300931 4.072403 43 H 3.741115 6.602985 3.931379 2.497702 3.434022 6 7 8 9 10 6 N 0.000000 7 N 2.275286 0.000000 8 N 2.196733 1.361838 0.000000 9 N 7.963490 6.873957 5.988581 0.000000 10 N 15.502635 14.277795 13.459587 7.608472 0.000000 11 C 1.360683 1.325013 2.084081 7.946878 15.443182 12 C 1.322509 2.218304 1.350214 6.761362 14.260709 13 C 3.600917 2.437569 1.443124 4.615144 12.027715 14 C 4.293179 3.360585 2.474070 3.782847 11.382836 15 C 4.284228 3.164465 2.855087 4.756935 12.219798 16 C 4.104789 3.629730 3.390582 5.755703 13.185212 17 C 4.676276 4.151003 4.320133 6.865122 14.115469 18 C 5.374652 4.323313 4.798789 7.140259 14.159866 19 C 5.477863 3.910350 4.408558 6.369559 13.284253 20 C 4.968235 3.303790 3.470470 5.173347 12.317048 21 C 5.729630 4.566803 3.760147 2.382071 9.942559 22 C 6.692127 5.783248 4.806931 1.344231 8.905799 23 C 8.395009 7.887731 6.728801 2.312861 7.760855 24 C 8.809482 7.941767 6.931320 1.342636 6.857147 25 C 10.225411 9.241094 8.287543 2.435529 5.392027 26 C 11.207335 10.391803 9.353419 3.716080 4.833237 27 C 12.527135 11.613998 10.622294 4.857979 3.511521 28 C 12.952348 11.815683 10.945149 5.063162 2.593538 29 C 12.118985 10.822204 10.054928 4.217389 3.514372 30 C 10.752317 9.504128 8.707888 2.833686 4.834597 31 C 14.351291 13.161768 12.322230 6.456482 1.168840 32 H 2.150631 2.099638 3.126274 8.887141 16.351751 33 H 2.154119 3.243459 2.133229 6.564579 13.963123 34 H 3.951092 4.044751 3.538810 5.921464 13.363070 35 H 6.132480 5.175825 5.777954 8.119590 14.960365 36 H 6.246719 4.732365 4.193722 2.554573 9.745075 37 H 9.109350 8.779481 7.564512 3.348573 7.687219 38 H 11.037930 10.436341 9.308127 4.070950 5.634551 39 H 13.315658 12.509504 11.467567 5.821336 3.491890 40 H 12.629978 11.182212 10.523659 4.857697 3.495800 41 H 10.172969 8.775834 8.089680 2.471338 5.654616 42 H 4.225392 2.511247 2.056429 4.691784 11.864051 43 H 4.009389 3.253445 2.080691 4.492632 11.713535 11 12 13 14 15 11 C 0.000000 12 C 2.087686 0.000000 13 C 3.468269 2.522986 0.000000 14 C 4.266027 3.234557 1.551055 0.000000 15 C 3.975743 3.622325 2.530374 1.560745 0.000000 16 C 4.003123 3.695023 3.519665 2.558363 1.396204 17 C 4.350957 4.616739 4.641308 3.830033 2.399417 18 C 4.706897 5.379833 5.025378 4.363954 2.805854 19 C 4.649006 5.298628 4.370569 3.850630 2.417630 20 C 4.282788 4.494208 3.131593 2.580768 1.394327 21 C 5.619488 4.625646 2.490624 1.476993 2.480537 22 C 6.768536 5.482381 3.508127 2.567500 3.708549 23 C 8.740949 7.107813 5.516006 4.729259 5.961426 24 C 8.945310 7.549563 5.586493 4.790250 5.882554 25 C 10.301132 8.968388 6.902321 6.156808 7.164811 26 C 11.396688 9.919140 8.000476 7.285015 8.371368 27 C 12.663000 11.243302 9.240365 8.547928 9.576549 28 C 12.944175 11.703674 9.525500 8.843917 9.742725 29 C 11.996201 10.915902 8.628715 7.945548 8.732385 30 C 10.655553 9.549121 7.290004 6.572417 7.396860 31 C 14.312638 13.106493 10.894634 10.235080 11.096632 32 H 1.081516 3.131310 4.455645 5.215954 4.715666 33 H 3.148807 1.080307 2.849136 3.354901 4.045368 34 H 4.209625 3.475637 3.750195 2.774338 2.171284 35 H 5.419697 6.293522 6.087642 5.451487 3.892424 36 H 5.906590 5.252272 2.937857 2.194689 2.702372 37 H 9.563636 7.817683 6.415956 5.676160 6.928174 38 H 11.355138 9.735352 8.022270 7.319182 8.492814 39 H 13.522168 12.017170 10.108809 9.431356 10.505441 40 H 12.399531 11.471183 9.102069 8.447850 9.110309 41 H 9.965573 9.025075 6.681876 5.969279 6.662106 42 H 3.761872 3.344542 1.088406 2.184323 2.839055 43 H 4.131967 2.785564 1.092887 2.157006 3.467859 16 17 18 19 20 16 C 0.000000 17 C 1.388216 0.000000 18 C 2.435163 1.396133 0.000000 19 C 2.784789 2.382145 1.380189 0.000000 20 C 2.396170 2.731637 2.385036 1.369406 0.000000 21 C 3.618573 4.776830 5.095663 4.359891 3.052179 22 C 4.639904 5.857060 6.296519 5.645542 4.385392 23 C 6.643042 7.909841 8.527376 8.007605 6.782053 24 C 6.753182 7.921458 8.320271 7.636221 6.438775 25 C 8.075295 9.173599 9.464055 8.710074 7.568726 26 C 9.199774 10.341085 10.724654 10.031653 8.876669 27 C 10.440146 11.531058 11.831812 11.088738 9.976198 28 C 10.692218 11.688100 11.826352 10.990926 9.950739 29 C 9.746830 10.673774 10.699937 9.802292 8.806960 30 C 8.409736 9.381495 9.468759 8.596891 7.546860 31 C 12.056223 13.013313 13.095767 12.235515 11.237898 32 H 4.640866 4.689189 4.866847 4.903627 4.811404 33 H 4.060459 5.141751 6.061236 6.021524 5.114914 34 H 1.083274 2.136752 3.404297 3.866838 3.393536 35 H 3.403195 2.143045 1.089231 2.176102 3.390187 36 H 3.992366 4.933981 4.950403 3.989373 2.740415 37 H 7.513644 8.793288 9.487963 9.030235 7.814069 38 H 9.224141 10.427563 10.942786 10.338940 9.150447 39 H 11.320982 12.439078 12.799697 12.094845 10.969431 40 H 10.167793 11.000896 10.893223 9.934031 9.024081 41 H 7.737399 8.634930 8.610906 7.676192 6.670104 42 H 4.036357 4.975596 5.060020 4.153621 2.933335 43 H 4.375304 5.593018 6.075517 5.440382 4.165683 21 22 23 24 25 21 C 0.000000 22 C 1.380036 0.000000 23 C 3.794775 2.431553 0.000000 24 C 3.530318 2.226018 1.403124 0.000000 25 C 4.806430 3.602997 2.544388 1.465282 0.000000 26 C 6.021994 4.726343 3.003192 2.502204 1.402777 27 C 7.223221 5.984851 4.387256 3.771014 2.422801 28 C 7.426489 6.336129 5.207681 4.263626 2.798490 29 C 6.484245 5.553739 4.963550 3.754567 2.422864 30 C 5.118029 4.170829 3.792854 2.478227 1.403415 31 C 8.802898 7.745651 6.606440 5.688311 4.223188 32 H 6.536213 7.741394 9.777770 9.932896 11.268369 33 H 4.650325 5.258012 6.564745 7.184368 8.623545 34 H 3.916242 4.710375 6.422170 6.753512 8.135308 35 H 6.148516 7.327266 9.533097 9.298530 10.398503 36 H 1.085046 2.085050 4.462395 3.870703 4.928461 37 H 4.842022 3.495397 1.081704 2.236993 2.928763 38 H 6.196093 4.834439 2.689157 2.737322 2.166146 39 H 8.156487 6.872618 5.039442 4.647460 3.406827 40 H 6.971108 6.199366 5.912152 4.624670 3.407573 41 H 4.492401 3.785036 4.072146 2.670000 2.149310 42 H 2.685465 3.811543 5.956307 5.783740 6.971791 43 H 2.782774 3.411905 5.047078 5.264689 6.578056 26 27 28 29 30 26 C 0.000000 27 C 1.384608 0.000000 28 C 2.411823 1.403397 0.000000 29 C 2.791888 2.430587 1.404052 0.000000 30 C 2.418302 2.791649 2.411621 1.383841 0.000000 31 C 3.713551 2.449044 1.424699 2.450714 3.713975 32 H 12.397639 13.646884 13.877205 12.883421 11.557076 33 H 9.458858 10.811218 11.388700 10.711989 9.346623 34 H 9.146225 10.438685 10.827993 9.994894 8.639711 35 H 11.663655 12.737388 12.684027 11.534623 10.344518 36 H 6.255662 7.331482 7.328230 6.236438 4.935413 37 H 2.861284 4.191974 5.248338 5.292118 4.309598 38 H 1.085139 2.130531 3.388825 3.876953 3.408416 39 H 2.147380 1.084446 2.158879 3.412362 3.876076 40 H 3.876563 3.412165 2.159158 1.084699 2.147506 41 H 3.397162 3.876047 3.398726 2.145980 1.084480 42 H 8.153306 9.306527 9.442826 8.447532 7.163309 43 H 7.556682 8.813573 9.206824 8.427549 7.105772 31 32 33 34 35 31 C 0.000000 32 H 15.231465 0.000000 33 H 12.801948 4.164488 0.000000 34 H 12.217389 4.931393 3.591038 0.000000 35 H 13.920375 5.395766 7.003825 4.274497 0.000000 36 H 8.642941 6.723004 5.448043 4.529030 5.950324 37 H 6.573681 10.618006 7.166864 7.187238 10.485827 38 H 4.577522 12.387990 9.169865 9.045067 11.905985 39 H 2.671435 14.526361 11.518376 11.252186 13.710812 40 H 2.673136 13.234880 11.354201 10.514858 11.673771 41 H 4.593688 10.819115 8.934789 8.080718 9.465591 42 H 10.762770 4.606258 3.835249 4.496892 6.084365 43 H 10.578607 5.162501 2.768102 4.406622 7.145318 36 37 38 39 40 36 H 0.000000 37 H 5.541178 0.000000 38 H 6.603154 2.178322 0.000000 39 H 8.331606 4.631130 2.454485 0.000000 40 H 6.565514 6.320031 4.961596 4.306469 0.000000 41 H 4.128981 4.799837 4.301525 4.960489 2.480179 42 H 2.720378 6.916511 8.305691 10.226887 8.808698 43 H 3.391338 5.854921 7.488515 9.618763 8.986330 41 42 43 41 H 0.000000 42 H 6.454002 0.000000 43 H 6.629601 1.782098 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3447484 0.0570334 0.0542923 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.2401776934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.004239 0.003580 -0.002774 Rot= 1.000000 -0.000086 0.000004 0.000137 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2108 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1101 490. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61732087 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000057050 -0.000011471 0.000098446 2 9 0.000009797 -0.000015607 0.000018556 3 9 0.000045307 -0.000044417 -0.000047351 4 8 -0.000172889 -0.000147228 0.000061412 5 1 0.000153446 0.000004181 -0.000030668 6 7 -0.000001120 -0.000128217 -0.000029774 7 7 -0.000064275 0.000158988 0.000019128 8 7 -0.000068340 0.000047134 -0.000090798 9 7 0.000010270 0.000017078 -0.000085435 10 7 -0.000031148 0.000066494 0.000029367 11 6 0.000027858 0.000004585 0.000125733 12 6 0.000002270 -0.000059352 -0.000050047 13 6 0.000012166 -0.000050772 0.000073874 14 6 0.000030528 0.000159351 -0.000078821 15 6 0.000024732 -0.000124777 0.000046440 16 6 0.000055560 0.000013923 -0.000034597 17 6 -0.000032003 -0.000071467 -0.000074732 18 6 -0.000034196 0.000087946 -0.000015160 19 6 0.000058487 0.000011786 0.000049984 20 6 -0.000001791 0.000073021 -0.000049584 21 6 0.000016913 0.000024802 -0.000009794 22 6 0.000049384 0.000020155 0.000014093 23 6 0.000011447 -0.000035570 -0.000016382 24 6 -0.000006580 -0.000050741 0.000041750 25 6 -0.000018565 0.000016466 0.000018748 26 6 0.000031622 -0.000100811 -0.000009651 27 6 -0.000019822 -0.000066809 0.000113544 28 6 -0.000020107 0.000056654 -0.000007542 29 6 -0.000010783 0.000108503 -0.000012374 30 6 -0.000015456 0.000045707 -0.000036448 31 6 0.000056421 -0.000138277 -0.000059644 32 1 -0.000019181 -0.000034561 0.000072765 33 1 0.000009398 0.000080982 -0.000025760 34 1 -0.000007051 0.000060435 0.000015167 35 1 0.000018093 -0.000039572 0.000034632 36 1 -0.000002459 -0.000049764 -0.000004828 37 1 -0.000007090 0.000053115 -0.000037679 38 1 -0.000007225 0.000082960 0.000022442 39 1 0.000002194 0.000038024 -0.000058705 40 1 0.000008145 -0.000059290 -0.000023851 41 1 -0.000007742 -0.000027622 0.000050376 42 1 -0.000004375 -0.000043208 -0.000002006 43 1 -0.000024790 0.000067244 -0.000014829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172889 RMS 0.000058222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158055 RMS 0.000046551 Search for a local minimum. Step number 8 out of a maximum of 236 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 3 2 4 5 6 7 8 DE= -4.93D-06 DEPred=-7.19D-06 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 6.3994D-01 7.9263D-02 Trust test= 6.87D-01 RLast= 2.64D-02 DXMaxT set to 3.81D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00407 0.00868 0.01050 0.01106 0.01188 Eigenvalues --- 0.01351 0.01506 0.01570 0.01674 0.01716 Eigenvalues --- 0.01771 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02048 0.02115 0.02122 0.02130 0.02158 Eigenvalues --- 0.02166 0.02172 0.02173 0.02181 0.02206 Eigenvalues --- 0.02209 0.02213 0.02231 0.02266 0.02293 Eigenvalues --- 0.02326 0.02444 0.02450 0.02480 0.02649 Eigenvalues --- 0.03824 0.05115 0.05480 0.06915 0.07118 Eigenvalues --- 0.07577 0.08449 0.09271 0.12195 0.12995 Eigenvalues --- 0.15716 0.15983 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16105 Eigenvalues --- 0.16187 0.17268 0.20442 0.21997 0.22082 Eigenvalues --- 0.22475 0.22959 0.23355 0.23518 0.23663 Eigenvalues --- 0.23747 0.23974 0.24294 0.24912 0.24988 Eigenvalues --- 0.24996 0.25023 0.25192 0.25492 0.26063 Eigenvalues --- 0.26231 0.26475 0.28077 0.29556 0.32874 Eigenvalues --- 0.34180 0.34404 0.34833 0.34864 0.34951 Eigenvalues --- 0.35045 0.35140 0.35173 0.35282 0.35415 Eigenvalues --- 0.35591 0.35660 0.35949 0.36220 0.36947 Eigenvalues --- 0.39391 0.41067 0.41410 0.41714 0.42285 Eigenvalues --- 0.43260 0.43819 0.44155 0.45162 0.45212 Eigenvalues --- 0.45924 0.46267 0.46682 0.46704 0.48129 Eigenvalues --- 0.48734 0.49241 0.50740 0.50839 0.51396 Eigenvalues --- 0.53092 0.53635 0.53777 0.54961 0.55908 Eigenvalues --- 0.58578 0.63215 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.22110555D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65451 0.54838 -0.02664 -0.15473 -0.02153 Iteration 1 RMS(Cart)= 0.00534001 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37601 0.00002 0.00004 0.00021 0.00025 3.37625 R2 3.19222 -0.00006 0.00016 -0.00008 0.00008 3.19231 R3 2.55274 -0.00001 -0.00003 -0.00014 -0.00017 2.55257 R4 2.59557 -0.00003 0.00050 -0.00063 -0.00014 2.59543 R5 1.82775 -0.00015 0.00033 -0.00051 -0.00018 1.82757 R6 2.67609 0.00014 -0.00012 0.00059 0.00047 2.67656 R7 2.57132 0.00007 -0.00015 0.00025 0.00010 2.57142 R8 2.49918 -0.00008 0.00020 -0.00045 -0.00025 2.49893 R9 2.57350 -0.00004 0.00023 -0.00030 -0.00007 2.57343 R10 2.50391 -0.00002 0.00006 -0.00011 -0.00006 2.50385 R11 2.55153 0.00002 -0.00004 0.00018 0.00013 2.55167 R12 2.72711 -0.00006 0.00001 -0.00023 -0.00022 2.72689 R13 2.54023 -0.00001 0.00011 -0.00021 -0.00009 2.54013 R14 2.53721 0.00008 -0.00028 0.00041 0.00013 2.53734 R15 2.20879 0.00006 -0.00005 0.00008 0.00003 2.20881 R16 2.04377 -0.00008 0.00028 -0.00049 -0.00020 2.04357 R17 2.04148 -0.00009 0.00024 -0.00041 -0.00018 2.04131 R18 2.93107 -0.00014 0.00013 -0.00048 -0.00035 2.93072 R19 2.05679 -0.00004 0.00023 -0.00036 -0.00013 2.05666 R20 2.06526 -0.00006 0.00027 -0.00042 -0.00016 2.06510 R21 2.94938 -0.00004 -0.00079 0.00067 -0.00012 2.94925 R22 2.79111 0.00001 0.00014 -0.00004 0.00010 2.79121 R23 2.63844 -0.00002 0.00011 -0.00019 -0.00008 2.63836 R24 2.63490 0.00003 -0.00040 0.00057 0.00016 2.63506 R25 2.62335 0.00001 0.00003 0.00000 0.00004 2.62338 R26 2.04709 -0.00006 0.00018 -0.00031 -0.00013 2.04697 R27 2.63831 0.00007 -0.00018 0.00044 0.00026 2.63857 R28 2.60818 0.00004 0.00006 -0.00022 -0.00016 2.60802 R29 2.05835 -0.00005 0.00017 -0.00031 -0.00014 2.05821 R30 2.58780 -0.00004 0.00003 -0.00029 -0.00026 2.58755 R31 2.60789 0.00004 -0.00017 0.00024 0.00007 2.60796 R32 2.05044 -0.00005 0.00021 -0.00030 -0.00010 2.05034 R33 2.65152 -0.00003 0.00012 -0.00029 -0.00017 2.65135 R34 2.04412 -0.00006 0.00020 -0.00035 -0.00015 2.04397 R35 2.76898 0.00003 -0.00007 0.00018 0.00011 2.76909 R36 2.65086 0.00003 -0.00009 0.00014 0.00005 2.65092 R37 2.65207 0.00002 -0.00005 0.00015 0.00010 2.65217 R38 2.61653 0.00000 0.00001 -0.00007 -0.00006 2.61647 R39 2.05062 -0.00008 0.00027 -0.00044 -0.00017 2.05045 R40 2.65204 0.00001 -0.00005 0.00011 0.00006 2.65210 R41 2.04931 -0.00007 0.00022 -0.00036 -0.00014 2.04916 R42 2.65327 0.00004 -0.00006 0.00012 0.00006 2.65334 R43 2.69229 -0.00006 0.00014 -0.00027 -0.00014 2.69215 R44 2.61508 -0.00002 0.00004 -0.00014 -0.00010 2.61498 R45 2.04978 -0.00006 0.00021 -0.00034 -0.00012 2.04966 R46 2.04937 -0.00006 0.00020 -0.00034 -0.00014 2.04923 A1 1.54880 0.00003 -0.00008 0.00006 -0.00002 1.54879 A2 1.89592 0.00005 -0.00037 0.00053 0.00016 1.89608 A3 1.78298 -0.00010 0.00074 -0.00111 -0.00038 1.78261 A4 1.77537 -0.00013 0.00094 -0.00151 -0.00057 1.77480 A5 1.91564 0.00008 -0.00055 0.00084 0.00029 1.91593 A6 2.10596 -0.00012 0.00018 -0.00061 -0.00043 2.10553 A7 2.25388 0.00003 0.00039 -0.00029 0.00009 2.25397 A8 1.95278 0.00002 -0.00000 0.00004 0.00003 1.95281 A9 2.02122 0.00013 -0.00103 0.00162 0.00060 2.02182 A10 2.14720 -0.00006 0.00047 -0.00071 -0.00025 2.14695 A11 2.11471 -0.00007 0.00055 -0.00090 -0.00035 2.11436 A12 1.92943 0.00001 -0.00010 0.00015 0.00005 1.92948 A13 2.21854 0.00001 0.00004 -0.00004 0.00000 2.21854 A14 2.13521 -0.00003 0.00007 -0.00012 -0.00005 2.13516 A15 1.94410 -0.00016 0.00015 -0.00067 -0.00052 1.94358 A16 1.88192 0.00000 -0.00046 0.00034 -0.00012 1.88180 A17 1.91091 0.00011 0.00037 0.00014 0.00051 1.91142 A18 1.92810 0.00002 -0.00056 0.00050 -0.00006 1.92804 A19 1.88646 0.00006 0.00027 -0.00004 0.00024 1.88670 A20 1.91235 -0.00003 0.00023 -0.00028 -0.00004 1.91230 A21 1.81914 0.00008 0.00063 -0.00072 -0.00009 1.81905 A22 1.94273 0.00003 0.00024 0.00009 0.00033 1.94306 A23 1.95907 -0.00004 -0.00003 0.00015 0.00012 1.95919 A24 1.89910 -0.00014 -0.00045 0.00018 -0.00027 1.89883 A25 1.93123 -0.00001 -0.00002 0.00008 0.00006 1.93129 A26 1.91036 0.00008 -0.00034 0.00018 -0.00016 1.91021 A27 2.08931 0.00009 0.00054 -0.00016 0.00039 2.08970 A28 2.12224 -0.00007 -0.00066 0.00023 -0.00043 2.12181 A29 2.06537 -0.00002 0.00009 -0.00011 -0.00002 2.06535 A30 2.07733 0.00003 -0.00031 0.00044 0.00013 2.07746 A31 2.12488 -0.00003 0.00026 -0.00032 -0.00006 2.12481 A32 2.07959 -0.00001 -0.00000 -0.00005 -0.00006 2.07953 A33 2.06668 -0.00001 0.00005 -0.00007 -0.00002 2.06665 A34 2.08672 0.00005 -0.00023 0.00038 0.00015 2.08687 A35 2.12917 -0.00004 0.00020 -0.00034 -0.00014 2.12904 A36 2.06279 0.00000 0.00009 -0.00026 -0.00017 2.06262 A37 2.07038 -0.00002 0.00002 0.00001 0.00003 2.07041 A38 2.14934 0.00002 -0.00010 0.00025 0.00015 2.14949 A39 2.09995 -0.00002 -0.00034 0.00070 0.00036 2.10031 A40 2.05491 -0.00005 -0.00061 0.00056 -0.00005 2.05486 A41 2.09675 0.00002 0.00033 -0.00010 0.00023 2.09698 A42 2.12988 0.00003 0.00029 -0.00049 -0.00020 2.12968 A43 2.23285 0.00011 -0.00025 0.00061 0.00036 2.23321 A44 2.04298 -0.00005 -0.00002 -0.00017 -0.00018 2.04280 A45 2.00711 -0.00006 0.00028 -0.00045 -0.00017 2.00694 A46 1.96752 -0.00004 0.00006 -0.00014 -0.00008 1.96744 A47 2.18593 0.00009 -0.00008 0.00028 0.00020 2.18614 A48 2.12826 -0.00004 0.00001 -0.00012 -0.00011 2.12814 A49 1.95259 0.00001 -0.00002 0.00003 0.00001 1.95260 A50 2.09803 -0.00000 0.00016 -0.00011 0.00006 2.09808 A51 2.23253 -0.00001 -0.00014 0.00007 -0.00007 2.23246 A52 2.00291 -0.00002 0.00007 -0.00003 0.00003 2.00294 A53 2.09873 0.00005 -0.00012 0.00019 0.00008 2.09880 A54 2.18154 -0.00003 0.00005 -0.00016 -0.00011 2.18143 A55 2.12007 -0.00003 0.00016 -0.00025 -0.00009 2.11998 A56 2.08560 0.00001 -0.00010 0.00017 0.00007 2.08566 A57 2.07751 0.00001 -0.00006 0.00008 0.00002 2.07754 A58 2.10715 -0.00000 0.00002 -0.00002 0.00000 2.10715 A59 2.10378 0.00001 -0.00008 0.00009 0.00001 2.10379 A60 2.07225 -0.00001 0.00006 -0.00007 -0.00002 2.07223 A61 2.09056 -0.00003 0.00011 -0.00018 -0.00007 2.09049 A62 2.10077 0.00000 0.00005 -0.00007 -0.00002 2.10075 A63 2.09186 0.00002 -0.00016 0.00025 0.00008 2.09194 A64 2.09335 0.00004 -0.00019 0.00028 0.00009 2.09344 A65 2.09414 -0.00005 0.00007 -0.00017 -0.00010 2.09404 A66 2.09570 0.00001 0.00012 -0.00011 0.00000 2.09570 A67 2.09040 -0.00002 0.00014 -0.00019 -0.00006 2.09035 A68 2.09101 0.00002 -0.00017 0.00025 0.00008 2.09109 A69 2.10177 -0.00000 0.00004 -0.00006 -0.00002 2.10175 A70 2.10740 -0.00000 -0.00002 0.00002 -0.00000 2.10740 A71 2.07624 0.00001 -0.00013 0.00014 0.00001 2.07624 A72 2.09955 -0.00001 0.00015 -0.00016 -0.00000 2.09954 A73 3.14042 0.00011 0.00127 0.00028 0.00155 3.14198 A74 3.14210 -0.00003 -0.00042 -0.00019 -0.00061 3.14149 D1 -0.01416 -0.00002 0.00120 -0.00231 -0.00110 -0.01526 D2 3.06975 -0.00001 0.00099 -0.00185 -0.00086 3.06889 D3 0.00518 0.00001 -0.00104 0.00195 0.00091 0.00609 D4 3.13869 0.00000 -0.00052 0.00071 0.00018 3.13887 D5 -2.98469 0.00006 0.00082 0.00048 0.00130 -2.98339 D6 -0.94043 -0.00005 0.00076 0.00033 0.00109 -0.93934 D7 1.20776 0.00005 0.00048 0.00075 0.00122 1.20898 D8 0.00333 -0.00001 0.00037 -0.00077 -0.00040 0.00293 D9 3.13414 0.00001 -0.00022 0.00051 0.00029 3.13443 D10 -0.01171 -0.00000 -0.00031 0.00037 0.00006 -0.01165 D11 3.13358 0.00001 -0.00050 0.00072 0.00023 3.13381 D12 -0.01309 -0.00002 0.00005 -0.00053 -0.00048 -0.01357 D13 -3.03328 -0.00002 -0.00012 -0.00003 -0.00014 -3.03342 D14 0.00604 0.00002 -0.00027 0.00082 0.00055 0.00660 D15 -3.12498 -0.00000 0.00031 -0.00043 -0.00012 -3.12510 D16 0.01649 0.00001 0.00017 0.00011 0.00028 0.01677 D17 -3.12859 0.00001 0.00034 -0.00022 0.00012 -3.12846 D18 3.02337 -0.00000 0.00033 -0.00046 -0.00014 3.02324 D19 -0.12171 -0.00001 0.00050 -0.00079 -0.00030 -0.12200 D20 1.72738 -0.00005 -0.00085 -0.00000 -0.00086 1.72652 D21 -0.39086 0.00002 0.00005 -0.00043 -0.00039 -0.39125 D22 -2.47032 -0.00001 -0.00018 -0.00038 -0.00056 -2.47088 D23 -1.26674 -0.00005 -0.00098 0.00053 -0.00045 -1.26719 D24 2.89821 0.00002 -0.00008 0.00010 0.00002 2.89823 D25 0.81875 -0.00000 -0.00031 0.00015 -0.00016 0.81860 D26 0.01939 0.00002 -0.00103 0.00201 0.00098 0.02038 D27 -3.06669 0.00000 -0.00081 0.00155 0.00074 -3.06595 D28 -0.01572 -0.00001 0.00023 -0.00052 -0.00029 -0.01601 D29 3.13121 -0.00001 0.00062 -0.00102 -0.00041 3.13081 D30 1.18334 0.00009 0.00549 0.00038 0.00588 1.18922 D31 -0.89091 0.00009 0.00510 0.00058 0.00567 -0.88524 D32 -2.99041 0.00008 0.00581 0.00018 0.00600 -2.98442 D33 -3.00873 0.00000 0.00464 0.00071 0.00535 -3.00338 D34 1.20020 0.00000 0.00424 0.00090 0.00514 1.20535 D35 -0.89930 -0.00000 0.00496 0.00051 0.00547 -0.89383 D36 -0.91661 0.00001 0.00477 0.00064 0.00541 -0.91120 D37 -2.99086 0.00001 0.00437 0.00084 0.00520 -2.98566 D38 1.19282 0.00001 0.00509 0.00044 0.00553 1.19835 D39 -0.08531 0.00003 0.00007 0.00043 0.00050 -0.08480 D40 -3.10491 0.00006 0.00035 0.00081 0.00116 -3.10375 D41 1.90970 0.00006 0.00070 -0.00028 0.00042 1.91012 D42 -1.10990 0.00009 0.00098 0.00009 0.00107 -1.10883 D43 -2.26113 0.00000 0.00019 0.00004 0.00023 -2.26090 D44 1.00245 0.00003 0.00047 0.00041 0.00089 1.00334 D45 0.20878 0.00001 0.00008 -0.00006 0.00002 0.20879 D46 -2.95793 0.00000 0.00058 -0.00057 0.00000 -2.95792 D47 -1.81536 -0.00006 -0.00067 0.00069 0.00002 -1.81534 D48 1.30112 -0.00006 -0.00017 0.00018 0.00001 1.30113 D49 2.37507 0.00007 0.00012 0.00029 0.00041 2.37548 D50 -0.79164 0.00007 0.00062 -0.00022 0.00040 -0.79124 D51 -3.04028 0.00000 0.00066 -0.00072 -0.00006 -3.04034 D52 0.04416 0.00002 -0.00045 0.00059 0.00014 0.04430 D53 -0.01672 -0.00003 0.00033 -0.00106 -0.00073 -0.01744 D54 3.06772 -0.00001 -0.00077 0.00025 -0.00052 3.06720 D55 -0.01148 0.00005 -0.00089 0.00133 0.00044 -0.01104 D56 3.06841 0.00000 -0.00057 0.00067 0.00011 3.06852 D57 -3.03270 0.00007 -0.00064 0.00170 0.00106 -3.03164 D58 0.04719 0.00003 -0.00032 0.00104 0.00072 0.04792 D59 -3.14014 0.00002 -0.00059 0.00104 0.00045 -3.13969 D60 -0.03635 0.00001 0.00005 0.00005 0.00011 -0.03624 D61 0.05711 -0.00000 0.00048 -0.00022 0.00025 0.05736 D62 -3.12229 -0.00001 0.00112 -0.00121 -0.00009 -3.12238 D63 -3.12043 0.00001 0.00020 -0.00002 0.00019 -3.12024 D64 0.05925 -0.00000 0.00011 -0.00005 0.00006 0.05930 D65 0.05939 0.00002 -0.00046 0.00099 0.00054 0.05993 D66 -3.04412 0.00000 -0.00055 0.00096 0.00041 -3.04371 D67 -0.02878 -0.00003 0.00047 -0.00103 -0.00056 -0.02934 D68 3.07288 -0.00001 0.00057 -0.00099 -0.00043 3.07246 D69 3.05432 -0.00004 0.00021 -0.00063 -0.00042 3.05390 D70 -0.02412 0.00001 -0.00009 0.00002 -0.00007 -0.02419 D71 0.03496 -0.00001 0.00035 -0.00071 -0.00036 0.03460 D72 3.11386 0.00000 0.00012 -0.00021 -0.00009 3.11376 D73 -3.08195 -0.00001 -0.00014 -0.00022 -0.00035 -3.08230 D74 -0.00306 0.00001 -0.00037 0.00029 -0.00008 -0.00314 D75 0.00472 -0.00001 0.00071 -0.00129 -0.00058 0.00414 D76 3.14067 -0.00001 0.00030 -0.00076 -0.00045 3.14022 D77 -3.12802 0.00001 0.00015 0.00007 0.00022 -3.12780 D78 0.00794 0.00001 -0.00026 0.00061 0.00034 0.00828 D79 -3.09911 0.00003 0.00023 0.00211 0.00235 -3.09677 D80 0.03987 0.00003 0.00034 0.00189 0.00222 0.04210 D81 0.04840 0.00003 0.00066 0.00155 0.00221 0.05061 D82 -3.09580 0.00003 0.00077 0.00132 0.00209 -3.09371 D83 3.14042 -0.00000 0.00012 -0.00015 -0.00003 3.14038 D84 0.00344 0.00000 0.00016 0.00000 0.00016 0.00360 D85 0.00142 0.00000 0.00001 0.00008 0.00009 0.00151 D86 -3.13556 0.00001 0.00005 0.00023 0.00028 -3.13528 D87 -3.14053 0.00000 -0.00013 0.00017 0.00004 -3.14049 D88 0.00132 0.00000 -0.00012 0.00017 0.00005 0.00137 D89 -0.00148 -0.00000 -0.00002 -0.00006 -0.00008 -0.00156 D90 3.14037 -0.00000 -0.00001 -0.00005 -0.00006 3.14031 D91 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D92 -3.14042 0.00000 0.00002 0.00001 0.00003 -3.14039 D93 3.13653 -0.00001 -0.00004 -0.00020 -0.00024 3.13629 D94 -0.00336 -0.00000 -0.00002 -0.00014 -0.00016 -0.00352 D95 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14073 0.00000 -0.00002 0.00009 0.00007 -3.14065 D97 3.13958 -0.00000 -0.00002 -0.00005 -0.00007 3.13951 D98 -0.00083 0.00000 -0.00003 0.00003 -0.00001 -0.00084 D99 0.00026 -0.00000 -0.00001 0.00001 0.00000 0.00026 D100 -3.14118 -0.00000 -0.00001 0.00001 -0.00000 -3.14118 D101 3.14067 -0.00000 0.00000 -0.00007 -0.00006 3.14060 D102 -0.00077 -0.00000 0.00000 -0.00007 -0.00007 -0.00084 D103 0.00065 0.00000 0.00002 0.00001 0.00004 0.00068 D104 -3.14120 0.00000 0.00001 0.00001 0.00002 -3.14118 D105 -3.14110 0.00000 0.00002 0.00002 0.00004 -3.14106 D106 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.032079 0.000006 NO RMS Displacement 0.005340 0.000004 NO Predicted change in Energy=-2.098433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179568 5.356054 7.776780 2 9 0 0.042170 7.363104 1.068967 3 9 0 2.823907 10.166894 4.826609 4 8 0 2.570934 5.934093 5.052570 5 1 0 1.621547 5.749837 5.049414 6 7 0 4.945391 6.174817 1.649594 7 7 0 4.796828 8.219618 2.637353 8 7 0 4.640685 7.225288 3.554649 9 7 0 1.772075 7.736868 8.786798 10 7 0 0.081743 9.100439 16.078570 11 6 0 4.979833 7.529067 1.521456 12 6 0 4.720365 6.023670 2.943888 13 6 0 4.279329 7.532197 4.917552 14 6 0 2.760012 7.333869 5.157427 15 6 0 1.971860 8.097836 4.047973 16 6 0 1.292306 7.379686 3.062207 17 6 0 0.698301 8.070163 2.014545 18 6 0 0.723323 9.464168 1.939072 19 6 0 1.423604 10.156730 2.905847 20 6 0 2.043067 9.485046 3.925654 21 6 0 2.369827 7.853190 6.483972 22 6 0 2.086965 7.134024 7.627381 23 6 0 1.810444 5.512085 9.417853 24 6 0 1.627249 6.853160 9.787269 25 6 0 1.296198 7.314892 11.137980 26 6 0 1.191240 6.419492 12.212737 27 6 0 0.878962 6.872632 13.483248 28 6 0 0.665162 8.242370 13.701707 29 6 0 0.768853 9.147126 12.633006 30 6 0 1.081570 8.682723 11.367537 31 6 0 0.344745 8.713492 15.007440 32 1 0 5.154049 8.027309 0.577609 33 1 0 4.612064 5.093522 3.482364 34 1 0 1.260894 6.296939 3.065528 35 1 0 0.162015 9.953873 1.144472 36 1 0 2.314951 8.931078 6.595134 37 1 0 1.733003 4.633681 10.044207 38 1 0 1.358000 5.357696 12.064035 39 1 0 0.800436 6.175360 14.309993 40 1 0 0.603552 10.205300 12.804390 41 1 0 1.164195 9.373971 10.536104 42 1 0 4.563986 8.564260 5.113241 43 1 0 4.819789 6.868381 5.596867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320620 0.000000 3 F 5.680040 5.451529 0.000000 4 O 2.812226 4.930093 4.246370 0.000000 5 H 2.811579 4.576136 4.583198 0.967107 0.000000 6 N 6.772190 5.078457 5.525468 4.156469 4.773607 7 N 6.439235 5.079392 3.532300 4.001437 4.690444 8 N 5.232353 5.229145 3.683967 2.862660 3.677835 9 N 2.618102 7.918155 4.763871 4.222870 4.235444 10 N 9.345641 15.109867 11.630280 11.738590 11.629265 11 C 7.189753 4.961130 4.746597 4.562401 5.185579 12 C 5.500746 5.214875 4.930264 3.012411 3.756448 13 C 4.161704 5.726580 3.011338 2.343241 3.202811 14 C 3.333118 4.909483 2.852991 1.416375 1.953696 15 C 4.632981 3.624639 2.369232 2.459652 2.576568 16 C 5.206681 2.352896 3.636955 2.772395 2.591100 17 C 6.539411 1.350762 4.101486 4.159225 3.930233 18 C 7.285334 2.373925 3.639251 5.056577 4.927199 19 C 6.880695 3.617573 2.377032 4.873957 4.904566 20 C 5.647865 4.082510 1.373443 3.762692 3.923302 21 C 2.818375 5.914428 2.882060 2.402559 2.653672 22 C 1.786637 6.873606 4.193532 2.881616 2.962854 23 C 1.689295 8.732523 6.616183 4.451082 4.378980 24 C 2.566796 8.875883 6.084486 4.914529 4.864629 25 C 3.989367 10.146918 7.092335 6.368970 6.294910 26 C 4.667483 11.242525 8.441771 7.308020 7.207412 27 C 6.046102 12.452114 9.464268 8.649853 8.540588 28 C 6.762322 12.678618 9.334417 9.152469 9.054809 29 C 6.320227 11.723387 8.136523 8.428172 8.353414 30 C 5.016558 10.434668 6.929808 7.046416 6.986563 31 C 8.180550 14.007003 10.578655 10.572626 10.467844 32 H 8.234756 5.178215 5.297300 5.574882 6.136977 33 H 4.942466 5.644415 5.544692 2.708933 3.439417 34 H 4.891332 2.570652 4.530007 2.407530 2.089305 35 H 8.318531 2.594638 4.548536 6.102028 5.920534 36 H 3.767679 6.177588 2.216745 3.380377 3.604213 37 H 2.421253 9.532240 7.683088 5.225862 5.119197 38 H 4.365264 11.253648 8.812355 7.138913 7.030514 39 H 6.727268 13.315797 10.486245 9.428295 9.306643 40 H 7.160717 12.087737 8.281089 9.066670 9.001506 41 H 4.978805 9.743162 5.998474 6.624260 6.591455 42 H 4.803381 6.184315 2.382954 3.300563 4.072223 43 H 3.742982 6.600930 3.931543 2.495296 3.432142 6 7 8 9 10 6 N 0.000000 7 N 2.275731 0.000000 8 N 2.196718 1.361802 0.000000 9 N 7.965526 6.870069 5.988824 0.000000 10 N 15.505150 14.271446 13.459151 7.608317 0.000000 11 C 1.360735 1.324982 2.083549 7.944689 15.439238 12 C 1.322376 2.218558 1.350283 6.765135 14.265455 13 C 3.600787 2.437141 1.443009 4.615114 12.026947 14 C 4.292338 3.359157 2.473381 3.782957 11.382674 15 C 4.276927 3.159924 2.850848 4.756750 12.219371 16 C 4.097830 3.628727 3.387917 5.755754 13.185301 17 C 4.665115 4.148271 4.316032 6.864946 14.115184 18 C 5.359989 4.316242 4.792536 7.139664 14.158720 19 C 5.462306 3.899119 4.400445 6.368890 13.282959 20 C 4.955961 3.293057 3.462914 5.173034 12.316172 21 C 5.729020 4.563012 3.759254 2.381983 9.942196 22 C 6.695119 5.781198 4.808010 1.344181 8.905633 23 C 8.403151 7.888244 6.732198 2.312869 7.760789 24 C 8.814304 7.939441 6.932880 1.342705 6.857064 25 C 10.229655 9.237618 8.288578 2.435689 5.391893 26 C 11.213095 10.388873 9.354702 3.716168 4.833542 27 C 12.532284 11.610231 10.623182 4.858106 3.512034 28 C 12.955638 11.810635 10.945411 5.063312 2.593480 29 C 12.120785 10.816558 10.054905 4.217654 3.513717 30 C 10.754400 9.499143 8.708193 2.834017 4.834043 31 C 14.354193 13.156139 12.322186 6.456583 1.168853 32 H 2.150446 2.099318 3.125628 8.883292 16.345020 33 H 2.153915 3.243556 2.133183 6.571897 13.972960 34 H 3.949088 4.047574 3.538935 5.921793 13.363730 35 H 6.116951 5.168928 5.771708 8.118654 14.958679 36 H 6.242960 4.725454 4.190860 2.554259 9.744304 37 H 9.119433 8.781085 7.568712 3.348488 7.687141 38 H 11.045254 10.434484 9.309864 4.070897 5.635020 39 H 13.321649 12.506024 11.468534 5.821346 3.492917 40 H 12.630353 11.175648 10.523146 4.857947 3.494748 41 H 10.173597 8.770337 8.089717 2.471780 5.653800 42 H 4.225134 2.510580 2.056194 4.687682 11.858180 43 H 4.009710 3.253474 2.080893 4.496497 11.717391 11 12 13 14 15 11 C 0.000000 12 C 2.087308 0.000000 13 C 3.467590 2.522997 0.000000 14 C 4.264503 3.234093 1.550870 0.000000 15 C 3.969218 3.615999 2.529927 1.560679 0.000000 16 C 3.999260 3.688410 3.519641 2.558556 1.396162 17 C 4.343667 4.607474 4.641187 3.830208 2.399489 18 C 4.694347 5.368708 5.024842 4.363953 2.805917 19 C 4.633349 5.286991 4.369245 3.850214 2.417454 20 C 4.269733 4.484742 3.130231 2.580472 1.394412 21 C 5.616382 4.626485 2.490564 1.477045 2.480388 22 C 6.768092 5.486601 3.508302 2.567802 3.708685 23 C 8.744503 7.116290 5.516245 4.729885 5.962195 24 C 8.945408 7.555612 5.586480 4.790581 5.882813 25 C 10.300125 8.974147 6.902175 6.157121 7.165035 26 C 11.396845 9.925873 7.999633 7.285227 8.371952 27 C 12.662247 11.249676 9.239517 8.548122 9.577054 28 C 12.941549 11.708884 9.525121 8.844122 9.742840 29 C 11.992373 10.920139 8.629002 7.945874 8.732184 30 C 10.652356 9.553494 7.290520 6.572826 7.396670 31 C 14.309391 13.111464 10.894139 10.235216 11.096687 32 H 1.081408 3.130803 4.454814 5.214115 4.709005 33 H 3.148379 1.080213 2.849142 3.354860 4.039368 34 H 4.211034 3.472379 3.750574 2.774639 2.171151 35 H 5.406771 6.281954 6.087111 5.451405 3.892394 36 H 5.899952 5.250775 2.937675 2.194575 2.701858 37 H 9.568827 7.827575 6.416211 5.676829 6.929086 38 H 11.356869 9.743002 8.020900 7.319299 8.493670 39 H 13.522076 12.024026 10.107505 9.431413 10.506055 40 H 12.394299 11.474479 9.102693 8.448164 9.109803 41 H 9.961256 9.028433 6.683137 5.969825 6.661583 42 H 3.761046 3.344420 1.088337 2.184064 2.841033 43 H 4.131718 2.785986 1.092803 2.156958 3.467179 16 17 18 19 20 16 C 0.000000 17 C 1.388235 0.000000 18 C 2.435208 1.396270 0.000000 19 C 2.784540 2.382067 1.380105 0.000000 20 C 2.396189 2.731781 2.385094 1.369271 0.000000 21 C 3.618527 4.776700 5.095326 4.359429 3.052002 22 C 4.640329 5.857361 6.296503 5.645325 4.385432 23 C 6.644595 7.911359 8.528362 8.008034 6.782535 24 C 6.753952 7.922075 8.320375 7.636034 6.438808 25 C 8.076034 9.174148 9.464010 8.709782 7.568687 26 C 9.201325 10.342670 10.725539 10.031907 8.876878 27 C 10.441554 11.532470 11.832510 11.088884 9.976344 28 C 10.692825 11.688478 11.826063 10.990478 9.950582 29 C 9.746694 10.673170 10.698730 9.801308 8.806577 30 C 8.409567 9.380863 9.467574 8.595923 7.546510 31 C 12.056762 13.013616 13.095385 12.235009 11.237686 32 H 4.637424 4.681913 4.852780 4.885831 4.797146 33 H 4.052637 5.131513 6.050339 6.011217 5.107028 34 H 1.083207 2.136680 3.404295 3.866518 3.393470 35 H 3.403190 2.143127 1.089158 2.176050 3.390152 36 H 3.991766 4.933207 4.949382 3.988429 2.739877 37 H 7.515523 8.795197 9.489271 9.030835 7.814638 38 H 9.226357 10.430001 10.944442 10.339606 9.150824 39 H 11.322766 12.441011 12.800855 12.095213 10.969623 40 H 10.167035 10.999479 10.891224 9.932573 9.023465 41 H 7.736454 8.633304 8.608802 7.674688 6.669542 42 H 4.039040 4.978913 5.063189 4.155786 2.934833 43 H 4.373680 5.591420 6.074423 5.439569 4.165342 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794910 2.431654 0.000000 24 C 3.530333 2.226058 1.403036 0.000000 25 C 4.806478 3.603100 2.544288 1.465337 0.000000 26 C 6.021902 4.726348 3.003028 2.502213 1.402804 27 C 7.223159 5.984878 4.387047 3.771018 2.422800 28 C 7.426509 6.336197 5.207450 4.263607 2.798414 29 C 6.484444 5.553943 4.963431 3.754643 2.422865 30 C 5.118294 4.171097 3.792818 2.478369 1.403468 31 C 8.802874 7.745664 6.606116 5.688220 4.223040 32 H 6.532024 7.739784 9.780386 9.931504 11.265522 33 H 4.653283 5.265069 6.576800 7.194253 8.633534 34 H 3.916301 4.711009 6.424176 6.754657 8.136459 35 H 6.147972 7.327011 9.533920 9.298347 10.398115 36 H 1.084993 2.084925 4.462262 3.870452 4.928221 37 H 4.842112 3.495433 1.081624 2.236803 2.928487 38 H 6.195836 4.834317 2.689018 2.737256 2.166106 39 H 8.156267 6.872517 5.039155 4.647372 3.406754 40 H 6.971357 6.199570 5.911978 4.624696 3.407512 41 H 4.492894 3.785437 4.072135 2.670143 2.149299 42 H 2.683069 3.808164 5.952097 5.779172 6.966839 43 H 2.785519 3.414950 5.049319 5.268017 6.581717 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.411779 1.403431 0.000000 29 C 2.791957 2.430711 1.404085 0.000000 30 C 2.418389 2.791722 2.411567 1.383790 0.000000 31 C 3.713402 2.448942 1.424627 2.450682 3.713860 32 H 12.396174 13.644235 13.872213 12.876977 11.551502 33 H 9.469934 10.822152 11.398608 10.720832 9.355357 34 H 9.148295 10.440603 10.829031 9.995114 8.639877 35 H 11.664374 12.737874 12.683317 11.532801 10.342749 36 H 6.255258 7.331123 7.327994 6.236425 4.935457 37 H 2.860970 4.191574 5.247879 5.291754 4.309328 38 H 1.085050 2.130417 3.388708 3.876932 3.408420 39 H 2.147280 1.084371 2.158898 3.412429 3.876074 40 H 3.876567 3.412239 2.159182 1.084633 2.147391 41 H 3.397172 3.876044 3.398617 2.145869 1.084404 42 H 8.147287 9.300431 9.437489 8.443319 7.159433 43 H 7.558941 8.816186 9.210711 8.432675 7.111030 31 32 33 34 35 31 C 0.000000 32 H 15.225645 0.000000 33 H 12.811775 4.163947 0.000000 34 H 12.218360 4.933617 3.585011 0.000000 35 H 13.919548 5.380835 6.992259 4.274477 0.000000 36 H 8.642682 6.714751 5.449119 4.528558 5.949030 37 H 6.573112 10.622464 7.180406 7.189664 10.487026 38 H 4.577302 12.388494 9.181710 9.047913 11.907647 39 H 2.671366 14.524532 11.529806 11.254545 13.711880 40 H 2.673182 13.226671 11.362157 10.514410 11.670983 41 H 4.593537 10.812217 8.942331 8.080036 9.462737 42 H 10.757298 4.605263 3.835113 4.499366 6.087651 43 H 10.582501 5.162150 2.768465 4.404538 7.144154 36 37 38 39 40 36 H 0.000000 37 H 5.540973 0.000000 38 H 6.602551 2.178194 0.000000 39 H 8.331073 4.630701 2.454339 0.000000 40 H 6.565621 6.319589 4.961510 4.306508 0.000000 41 H 4.129362 4.799568 4.301465 4.960410 2.480030 42 H 2.718221 6.912188 8.299032 10.220147 8.805216 43 H 3.394918 5.856702 7.489353 9.620501 8.992222 41 42 43 41 H 0.000000 42 H 6.451484 0.000000 43 H 6.636068 1.781947 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3451999 0.0570185 0.0542983 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.5449939534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.001266 -0.000121 0.000579 Rot= 1.000000 0.000018 0.000015 0.000059 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2301 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2440 1995. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61732229 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000031137 0.000049440 0.000065888 2 9 -0.000008625 -0.000029940 -0.000028207 3 9 0.000017598 -0.000010413 -0.000028977 4 8 -0.000088332 -0.000006595 0.000025598 5 1 0.000054430 0.000006276 -0.000012615 6 7 0.000035356 0.000047894 -0.000060424 7 7 0.000070044 -0.000123893 -0.000033721 8 7 0.000010118 -0.000038666 0.000045046 9 7 0.000040848 0.000016693 0.000000103 10 7 -0.000000677 0.000002319 0.000035031 11 6 -0.000024954 0.000077807 -0.000143618 12 6 -0.000018673 0.000015913 0.000122964 13 6 -0.000026678 -0.000002032 0.000049662 14 6 -0.000016330 0.000025993 0.000035227 15 6 0.000012767 -0.000032324 0.000066139 16 6 0.000025187 0.000027130 -0.000007428 17 6 -0.000006563 0.000039407 -0.000016220 18 6 -0.000003980 -0.000069863 -0.000011349 19 6 0.000026647 0.000118377 0.000031584 20 6 -0.000019141 -0.000038762 -0.000013212 21 6 -0.000020870 -0.000065606 -0.000032565 22 6 -0.000017655 -0.000034535 -0.000021818 23 6 -0.000038507 -0.000029993 -0.000088518 24 6 0.000010440 0.000021154 0.000057416 25 6 -0.000012061 0.000026678 0.000005307 26 6 0.000024591 -0.000039554 -0.000043240 27 6 -0.000015401 0.000015624 0.000064119 28 6 0.000010802 -0.000033441 -0.000003063 29 6 -0.000011847 0.000055023 0.000031687 30 6 -0.000003435 -0.000051238 -0.000048466 31 6 -0.000011386 0.000014800 -0.000047246 32 1 0.000005420 -0.000004926 -0.000012991 33 1 0.000002363 0.000023182 0.000021023 34 1 -0.000018326 0.000006593 0.000018756 35 1 -0.000005778 -0.000016182 0.000001500 36 1 0.000006954 -0.000010655 0.000002782 37 1 -0.000014483 0.000006002 -0.000011047 38 1 -0.000000209 0.000019732 0.000003749 39 1 -0.000002266 0.000013033 -0.000015940 40 1 0.000000558 -0.000018055 -0.000006855 41 1 -0.000003135 0.000005109 0.000006448 42 1 0.000020893 -0.000005041 -0.000012407 43 1 -0.000016843 0.000027536 0.000009897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143618 RMS 0.000038180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145722 RMS 0.000028264 Search for a local minimum. Step number 9 out of a maximum of 236 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 3 2 4 5 6 7 8 9 DE= -1.43D-06 DEPred=-2.10D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 6.3994D-01 5.3866D-02 Trust test= 6.81D-01 RLast= 1.80D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00539 0.00727 0.01011 0.01098 0.01186 Eigenvalues --- 0.01352 0.01500 0.01570 0.01674 0.01741 Eigenvalues --- 0.01776 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02049 0.02106 0.02122 0.02130 0.02164 Eigenvalues --- 0.02171 0.02173 0.02177 0.02205 0.02207 Eigenvalues --- 0.02210 0.02213 0.02243 0.02266 0.02292 Eigenvalues --- 0.02326 0.02437 0.02452 0.02480 0.02661 Eigenvalues --- 0.03745 0.05140 0.05485 0.06938 0.07127 Eigenvalues --- 0.07619 0.08560 0.09302 0.12296 0.13478 Eigenvalues --- 0.15823 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16091 Eigenvalues --- 0.16265 0.17238 0.20521 0.22046 0.22175 Eigenvalues --- 0.22668 0.22963 0.23504 0.23530 0.23623 Eigenvalues --- 0.23667 0.24018 0.24826 0.24914 0.24973 Eigenvalues --- 0.24994 0.25034 0.25379 0.25514 0.26097 Eigenvalues --- 0.26312 0.26495 0.28188 0.32834 0.33524 Eigenvalues --- 0.34170 0.34429 0.34827 0.34832 0.35031 Eigenvalues --- 0.35135 0.35163 0.35191 0.35271 0.35413 Eigenvalues --- 0.35586 0.35713 0.35950 0.36276 0.37245 Eigenvalues --- 0.40122 0.40633 0.41431 0.41689 0.42290 Eigenvalues --- 0.43385 0.43853 0.44171 0.45142 0.45256 Eigenvalues --- 0.45846 0.46246 0.46674 0.46699 0.48430 Eigenvalues --- 0.48712 0.49273 0.50748 0.51112 0.51591 Eigenvalues --- 0.53124 0.53170 0.53791 0.54956 0.55987 Eigenvalues --- 0.58865 0.66570 1.22413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.14299973D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99282 0.15835 -0.11466 -0.02805 0.00690 RFO-DIIS coefs: -0.01536 Iteration 1 RMS(Cart)= 0.00220029 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37625 -0.00004 0.00013 -0.00021 -0.00008 3.37618 R2 3.19231 -0.00007 0.00015 -0.00031 -0.00017 3.19214 R3 2.55257 0.00004 -0.00010 0.00014 0.00004 2.55261 R4 2.59543 -0.00001 -0.00005 0.00018 0.00013 2.59556 R5 1.82757 -0.00005 0.00004 -0.00014 -0.00010 1.82747 R6 2.67656 0.00000 0.00014 -0.00006 0.00007 2.67664 R7 2.57142 -0.00001 -0.00000 0.00002 0.00001 2.57143 R8 2.49893 0.00015 -0.00009 0.00016 0.00007 2.49900 R9 2.57343 0.00006 0.00000 0.00002 0.00002 2.57346 R10 2.50385 0.00002 -0.00002 0.00003 0.00002 2.50387 R11 2.55167 -0.00007 0.00006 -0.00011 -0.00005 2.55161 R12 2.72689 0.00008 -0.00007 0.00014 0.00007 2.72696 R13 2.54013 0.00002 -0.00004 0.00009 0.00005 2.54018 R14 2.53734 0.00003 0.00001 -0.00001 0.00001 2.53735 R15 2.20881 0.00003 -0.00001 0.00003 0.00002 2.20883 R16 2.04357 0.00001 -0.00000 -0.00003 -0.00003 2.04354 R17 2.04131 -0.00001 0.00002 -0.00008 -0.00006 2.04125 R18 2.93072 0.00005 -0.00001 0.00007 0.00005 2.93077 R19 2.05666 -0.00000 0.00001 -0.00005 -0.00004 2.05662 R20 2.06510 -0.00002 0.00001 -0.00008 -0.00007 2.06503 R21 2.94925 -0.00001 -0.00003 -0.00018 -0.00021 2.94904 R22 2.79121 -0.00006 0.00007 -0.00011 -0.00005 2.79117 R23 2.63836 -0.00001 -0.00001 -0.00000 -0.00002 2.63835 R24 2.63506 0.00001 0.00006 -0.00006 -0.00000 2.63505 R25 2.62338 0.00001 0.00001 0.00000 0.00001 2.62340 R26 2.04697 -0.00001 0.00002 -0.00006 -0.00004 2.04693 R27 2.63857 -0.00002 0.00006 -0.00008 -0.00001 2.63856 R28 2.60802 0.00007 -0.00013 0.00027 0.00014 2.60816 R29 2.05821 -0.00000 -0.00000 -0.00002 -0.00003 2.05818 R30 2.58755 0.00003 -0.00011 0.00011 0.00000 2.58755 R31 2.60796 -0.00002 0.00001 -0.00005 -0.00005 2.60791 R32 2.05034 -0.00001 -0.00001 -0.00001 -0.00002 2.05032 R33 2.65135 0.00002 -0.00008 0.00012 0.00004 2.65140 R34 2.04397 -0.00001 0.00001 -0.00005 -0.00005 2.04393 R35 2.76909 -0.00002 0.00002 -0.00002 -0.00000 2.76908 R36 2.65092 0.00000 -0.00001 0.00002 0.00001 2.65093 R37 2.65217 -0.00003 0.00003 -0.00005 -0.00003 2.65214 R38 2.61647 0.00004 -0.00003 0.00008 0.00005 2.61652 R39 2.05045 -0.00002 0.00002 -0.00009 -0.00006 2.05038 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04916 -0.00002 0.00002 -0.00008 -0.00006 2.04910 R42 2.65334 0.00001 -0.00000 0.00003 0.00003 2.65336 R43 2.69215 -0.00000 -0.00001 -0.00002 -0.00003 2.69212 R44 2.61498 0.00003 -0.00003 0.00004 0.00002 2.61500 R45 2.04966 -0.00002 0.00002 -0.00008 -0.00006 2.04960 R46 2.04923 -0.00000 0.00001 -0.00004 -0.00003 2.04919 A1 1.54879 0.00002 -0.00004 0.00008 0.00004 1.54883 A2 1.89608 0.00001 -0.00009 0.00017 0.00008 1.89616 A3 1.78261 0.00004 -0.00002 0.00003 0.00001 1.78262 A4 1.77480 0.00012 -0.00006 0.00018 0.00011 1.77491 A5 1.91593 -0.00007 0.00001 -0.00009 -0.00008 1.91585 A6 2.10553 0.00009 -0.00007 0.00020 0.00013 2.10566 A7 2.25397 -0.00002 0.00005 -0.00007 -0.00002 2.25395 A8 1.95281 -0.00002 0.00001 -0.00001 -0.00001 1.95281 A9 2.02182 -0.00011 0.00007 -0.00016 -0.00009 2.02173 A10 2.14695 0.00005 -0.00003 0.00005 0.00003 2.14698 A11 2.11436 0.00006 -0.00004 0.00010 0.00006 2.11442 A12 1.92948 0.00001 0.00001 0.00005 0.00005 1.92953 A13 2.21854 0.00002 -0.00004 0.00012 0.00008 2.21862 A14 2.13516 -0.00004 0.00003 -0.00016 -0.00013 2.13503 A15 1.94358 0.00008 0.00002 0.00005 0.00007 1.94366 A16 1.88180 -0.00003 0.00013 -0.00019 -0.00006 1.88174 A17 1.91142 -0.00002 -0.00011 0.00019 0.00007 1.91150 A18 1.92804 0.00000 0.00005 0.00002 0.00007 1.92811 A19 1.88670 -0.00004 -0.00012 0.00004 -0.00008 1.88662 A20 1.91230 0.00000 0.00002 -0.00011 -0.00009 1.91222 A21 1.81905 0.00003 -0.00015 0.00029 0.00014 1.81919 A22 1.94306 -0.00001 -0.00005 0.00018 0.00013 1.94319 A23 1.95919 -0.00004 -0.00009 -0.00013 -0.00022 1.95896 A24 1.89883 0.00001 0.00016 -0.00003 0.00012 1.89895 A25 1.93129 -0.00001 0.00017 -0.00022 -0.00005 1.93125 A26 1.91021 0.00003 -0.00003 -0.00007 -0.00010 1.91010 A27 2.08970 -0.00001 0.00001 0.00023 0.00024 2.08994 A28 2.12181 0.00004 -0.00004 -0.00008 -0.00012 2.12169 A29 2.06535 -0.00002 0.00003 -0.00015 -0.00012 2.06523 A30 2.07746 0.00003 0.00003 -0.00001 0.00002 2.07749 A31 2.12481 -0.00002 -0.00001 0.00003 0.00001 2.12482 A32 2.07953 -0.00001 -0.00003 0.00001 -0.00002 2.07951 A33 2.06665 -0.00001 0.00002 -0.00006 -0.00003 2.06662 A34 2.08687 0.00002 0.00000 0.00005 0.00005 2.08692 A35 2.12904 -0.00001 -0.00003 0.00000 -0.00003 2.12901 A36 2.06262 0.00003 -0.00013 0.00027 0.00014 2.06276 A37 2.07041 -0.00003 0.00008 -0.00024 -0.00016 2.07025 A38 2.14949 0.00000 0.00005 -0.00003 0.00002 2.14951 A39 2.10031 -0.00006 0.00028 -0.00059 -0.00031 2.10000 A40 2.05486 -0.00002 0.00009 -0.00035 -0.00026 2.05460 A41 2.09698 -0.00002 0.00010 -0.00013 -0.00003 2.09695 A42 2.12968 0.00004 -0.00019 0.00047 0.00028 2.12995 A43 2.23321 -0.00006 -0.00001 -0.00007 -0.00009 2.23312 A44 2.04280 0.00003 0.00003 -0.00005 -0.00002 2.04277 A45 2.00694 0.00003 -0.00001 0.00012 0.00011 2.00704 A46 1.96744 0.00001 -0.00000 -0.00001 -0.00001 1.96743 A47 2.18614 -0.00005 -0.00000 -0.00006 -0.00006 2.18607 A48 2.12814 0.00004 0.00001 0.00006 0.00007 2.12821 A49 1.95260 0.00001 -0.00001 0.00005 0.00003 1.95263 A50 2.09808 -0.00001 0.00005 -0.00003 0.00002 2.09810 A51 2.23246 -0.00000 -0.00004 -0.00001 -0.00005 2.23241 A52 2.00294 -0.00002 0.00005 -0.00009 -0.00004 2.00290 A53 2.09880 0.00002 -0.00004 0.00015 0.00011 2.09891 A54 2.18143 -0.00000 -0.00000 -0.00006 -0.00007 2.18136 A55 2.11998 -0.00001 0.00001 -0.00005 -0.00003 2.11995 A56 2.08566 -0.00000 0.00001 -0.00001 -0.00001 2.08566 A57 2.07754 0.00001 -0.00002 0.00006 0.00004 2.07757 A58 2.10715 -0.00001 0.00001 -0.00003 -0.00002 2.10713 A59 2.10379 0.00000 -0.00003 0.00004 0.00001 2.10381 A60 2.07223 0.00000 0.00001 -0.00001 0.00001 2.07224 A61 2.09049 -0.00001 0.00001 -0.00004 -0.00003 2.09046 A62 2.10075 0.00000 0.00001 -0.00001 0.00000 2.10075 A63 2.09194 0.00001 -0.00002 0.00005 0.00003 2.09197 A64 2.09344 0.00001 -0.00003 0.00008 0.00005 2.09349 A65 2.09404 -0.00000 0.00001 -0.00004 -0.00003 2.09401 A66 2.09570 -0.00001 0.00003 -0.00004 -0.00002 2.09568 A67 2.09035 -0.00001 0.00002 -0.00006 -0.00003 2.09031 A68 2.09109 0.00001 -0.00002 0.00006 0.00003 2.09112 A69 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A70 2.10740 0.00000 -0.00000 -0.00000 -0.00000 2.10740 A71 2.07624 0.00001 -0.00004 0.00007 0.00003 2.07627 A72 2.09954 -0.00001 0.00004 -0.00007 -0.00003 2.09952 A73 3.14198 -0.00003 0.00007 -0.00036 -0.00029 3.14169 A74 3.14149 0.00002 0.00012 0.00027 0.00040 3.14189 D1 -0.01526 0.00003 -0.00025 0.00140 0.00115 -0.01411 D2 3.06889 0.00002 -0.00024 0.00129 0.00105 3.06995 D3 0.00609 -0.00003 0.00023 -0.00143 -0.00120 0.00489 D4 3.13887 -0.00001 0.00006 -0.00069 -0.00063 3.13824 D5 -2.98339 -0.00000 0.00038 0.00035 0.00073 -2.98266 D6 -0.93934 0.00001 0.00046 0.00057 0.00102 -0.93832 D7 1.20898 0.00001 0.00031 0.00051 0.00082 1.20980 D8 0.00293 0.00002 -0.00007 0.00061 0.00054 0.00347 D9 3.13443 -0.00000 -0.00002 0.00000 -0.00002 3.13441 D10 -0.01165 -0.00000 0.00007 -0.00023 -0.00016 -0.01180 D11 3.13381 -0.00000 -0.00000 -0.00013 -0.00014 3.13367 D12 -0.01357 0.00002 0.00000 0.00052 0.00052 -0.01304 D13 -3.03342 0.00002 0.00008 0.00023 0.00031 -3.03311 D14 0.00660 -0.00003 0.00004 -0.00071 -0.00067 0.00593 D15 -3.12510 -0.00000 -0.00000 -0.00012 -0.00012 -3.12522 D16 0.01677 -0.00001 -0.00005 -0.00019 -0.00024 0.01654 D17 -3.12846 -0.00001 0.00002 -0.00028 -0.00026 -3.12872 D18 3.02324 0.00000 -0.00015 0.00015 0.00001 3.02324 D19 -0.12200 0.00000 -0.00008 0.00007 -0.00001 -0.12201 D20 1.72652 0.00002 0.00016 0.00001 0.00017 1.72669 D21 -0.39125 -0.00002 -0.00001 0.00008 0.00007 -0.39118 D22 -2.47088 0.00001 -0.00005 0.00022 0.00017 -2.47071 D23 -1.26719 0.00001 0.00026 -0.00035 -0.00008 -1.26727 D24 2.89823 -0.00002 0.00010 -0.00028 -0.00018 2.89805 D25 0.81860 0.00001 0.00005 -0.00014 -0.00008 0.81852 D26 0.02038 -0.00002 0.00020 -0.00096 -0.00077 0.01961 D27 -3.06595 -0.00001 0.00018 -0.00085 -0.00066 -3.06662 D28 -0.01601 0.00000 -0.00002 -0.00015 -0.00017 -0.01618 D29 3.13081 0.00001 -0.00004 0.00030 0.00026 3.13106 D30 1.18922 -0.00001 -0.00161 -0.00007 -0.00167 1.18755 D31 -0.88524 -0.00001 -0.00154 -0.00041 -0.00195 -0.88719 D32 -2.98442 -0.00004 -0.00171 -0.00017 -0.00187 -2.98629 D33 -3.00338 0.00001 -0.00139 -0.00026 -0.00165 -3.00503 D34 1.20535 0.00001 -0.00132 -0.00061 -0.00193 1.20341 D35 -0.89383 -0.00002 -0.00149 -0.00036 -0.00185 -0.89568 D36 -0.91120 -0.00001 -0.00140 -0.00036 -0.00176 -0.91296 D37 -2.98566 -0.00001 -0.00134 -0.00070 -0.00204 -2.98770 D38 1.19835 -0.00004 -0.00151 -0.00046 -0.00196 1.19639 D39 -0.08480 -0.00000 -0.00063 0.00138 0.00076 -0.08405 D40 -3.10375 -0.00000 -0.00068 0.00150 0.00082 -3.10293 D41 1.91012 0.00003 -0.00074 0.00181 0.00107 1.91119 D42 -1.10883 0.00003 -0.00079 0.00193 0.00114 -1.10769 D43 -2.26090 0.00003 -0.00045 0.00148 0.00102 -2.25987 D44 1.00334 0.00004 -0.00051 0.00160 0.00109 1.00443 D45 0.20879 0.00001 -0.00002 0.00005 0.00003 0.20882 D46 -2.95792 0.00001 0.00008 -0.00020 -0.00011 -2.95803 D47 -1.81534 0.00000 0.00011 -0.00009 0.00002 -1.81532 D48 1.30113 -0.00000 0.00021 -0.00034 -0.00012 1.30101 D49 2.37548 -0.00001 -0.00017 0.00014 -0.00004 2.37544 D50 -0.79124 -0.00002 -0.00007 -0.00011 -0.00018 -0.79142 D51 -3.04034 -0.00000 0.00002 -0.00011 -0.00009 -3.04043 D52 0.04430 0.00001 -0.00025 0.00048 0.00022 0.04453 D53 -0.01744 -0.00000 0.00007 -0.00022 -0.00015 -0.01760 D54 3.06720 0.00001 -0.00021 0.00037 0.00016 3.06736 D55 -0.01104 0.00002 0.00008 0.00028 0.00036 -0.01068 D56 3.06852 0.00000 0.00004 0.00016 0.00020 3.06872 D57 -3.03164 0.00002 0.00003 0.00037 0.00040 -3.03124 D58 0.04792 0.00001 -0.00001 0.00025 0.00024 0.04816 D59 -3.13969 0.00000 -0.00000 0.00014 0.00014 -3.13955 D60 -0.03624 -0.00000 -0.00008 0.00002 -0.00005 -0.03630 D61 0.05736 -0.00001 0.00026 -0.00043 -0.00017 0.05719 D62 -3.12238 -0.00001 0.00019 -0.00055 -0.00036 -3.12274 D63 -3.12024 0.00000 -0.00006 0.00006 0.00000 -3.12024 D64 0.05930 0.00000 0.00005 -0.00000 0.00005 0.05936 D65 0.05993 0.00001 0.00001 0.00018 0.00020 0.06012 D66 -3.04371 0.00001 0.00013 0.00012 0.00025 -3.04346 D67 -0.02934 -0.00000 0.00005 -0.00017 -0.00012 -0.02946 D68 3.07246 -0.00001 -0.00007 -0.00010 -0.00018 3.07228 D69 3.05390 -0.00002 -0.00009 -0.00018 -0.00027 3.05363 D70 -0.02419 -0.00000 -0.00005 -0.00006 -0.00010 -0.02429 D71 0.03460 0.00000 -0.00003 -0.00003 -0.00006 0.03455 D72 3.11376 -0.00000 -0.00001 -0.00015 -0.00017 3.11360 D73 -3.08230 0.00001 -0.00013 0.00022 0.00009 -3.08222 D74 -0.00314 -0.00000 -0.00012 0.00009 -0.00003 -0.00317 D75 0.00414 0.00002 -0.00018 0.00125 0.00107 0.00521 D76 3.14022 0.00001 -0.00015 0.00078 0.00062 3.14084 D77 -3.12780 0.00001 0.00001 0.00044 0.00045 -3.12735 D78 0.00828 0.00000 0.00004 -0.00004 0.00000 0.00828 D79 -3.09677 0.00002 0.00037 0.00177 0.00213 -3.09464 D80 0.04210 0.00002 0.00036 0.00172 0.00208 0.04418 D81 0.05061 0.00003 0.00034 0.00226 0.00260 0.05322 D82 -3.09371 0.00003 0.00033 0.00222 0.00255 -3.09115 D83 3.14038 -0.00000 0.00001 -0.00004 -0.00003 3.14036 D84 0.00360 0.00000 0.00004 0.00011 0.00015 0.00375 D85 0.00151 -0.00000 0.00002 0.00001 0.00003 0.00153 D86 -3.13528 0.00000 0.00005 0.00015 0.00020 -3.13508 D87 -3.14049 0.00000 -0.00001 0.00001 0.00000 -3.14049 D88 0.00137 0.00000 -0.00001 0.00006 0.00004 0.00142 D89 -0.00156 -0.00000 -0.00001 -0.00004 -0.00005 -0.00161 D90 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00058 D92 -3.14039 0.00000 0.00001 0.00003 0.00003 -3.14036 D93 3.13629 -0.00000 -0.00004 -0.00012 -0.00017 3.13612 D94 -0.00352 -0.00000 -0.00003 -0.00011 -0.00014 -0.00366 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D97 3.13951 -0.00000 -0.00002 -0.00003 -0.00004 3.13946 D98 -0.00084 -0.00000 -0.00002 -0.00001 -0.00003 -0.00086 D99 0.00026 -0.00000 0.00001 -0.00001 -0.00000 0.00026 D100 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14122 D101 3.14060 0.00000 0.00001 -0.00003 -0.00002 3.14058 D102 -0.00084 -0.00000 0.00001 -0.00006 -0.00005 -0.00089 D103 0.00068 0.00000 -0.00000 0.00004 0.00004 0.00072 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14106 0.00000 0.00000 0.00007 0.00007 -3.14099 D106 0.00026 0.00000 0.00001 0.00002 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011536 0.000006 NO RMS Displacement 0.002200 0.000004 NO Predicted change in Energy=-5.707500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180438 5.357092 7.776136 2 9 0 0.039217 7.364680 1.070652 3 9 0 2.826186 10.167415 4.825113 4 8 0 2.571205 5.935248 5.052544 5 1 0 1.621888 5.750924 5.048805 6 7 0 4.947059 6.170619 1.651753 7 7 0 4.797470 8.217130 2.635693 8 7 0 4.641347 7.224482 3.554829 9 7 0 1.772842 7.737645 8.786664 10 7 0 0.081384 9.098349 16.078849 11 6 0 4.980602 7.524649 1.521003 12 6 0 4.721817 6.021805 2.946319 13 6 0 4.279509 7.533685 4.917123 14 6 0 2.760214 7.335095 5.157108 15 6 0 1.971745 8.098934 4.047950 16 6 0 1.291014 7.380999 3.062853 17 6 0 0.696625 8.071597 2.015478 18 6 0 0.722388 9.465567 1.939733 19 6 0 1.423955 10.158101 2.905702 20 6 0 2.043777 9.486048 3.925050 21 6 0 2.370110 7.854336 6.483682 22 6 0 2.087530 7.135030 7.627043 23 6 0 1.809840 5.512599 9.416836 24 6 0 1.627484 6.853657 9.786814 25 6 0 1.296236 7.314904 11.137642 26 6 0 1.193246 6.419349 12.212467 27 6 0 0.880774 6.872031 13.483122 28 6 0 0.664796 8.241424 13.701578 29 6 0 0.766521 9.146337 12.632803 30 6 0 1.079477 8.682382 11.367218 31 6 0 0.344178 8.712059 15.007419 32 1 0 5.154717 8.021205 0.576265 33 1 0 4.613899 5.092695 3.486598 34 1 0 1.258697 6.298301 3.066572 35 1 0 0.160545 9.955296 1.145548 36 1 0 2.315209 8.932212 6.594868 37 1 0 1.731488 4.634008 10.042772 38 1 0 1.361859 5.357881 12.063763 39 1 0 0.803803 6.174689 14.309912 40 1 0 0.599511 10.204209 12.804190 41 1 0 1.160591 9.373731 10.535742 42 1 0 4.563737 8.566189 5.110983 43 1 0 4.820068 6.871411 5.597806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319751 0.000000 3 F 5.680205 5.451468 0.000000 4 O 2.811569 4.930487 4.245936 0.000000 5 H 2.811657 4.575452 4.583205 0.967054 0.000000 6 N 6.769349 5.084327 5.526545 4.155172 4.772093 7 N 6.438387 5.081043 3.533148 4.000551 4.689308 8 N 5.230932 5.231672 3.683652 2.861950 3.677019 9 N 2.618077 7.917158 4.765207 4.222519 4.235733 10 N 9.345484 15.108056 11.632859 11.738136 11.629285 11 C 7.187900 4.964443 4.747933 4.561049 5.183865 12 C 5.497961 5.219980 4.930453 3.011445 3.755447 13 C 4.161444 5.727476 3.009510 2.343425 3.202894 14 C 3.332858 4.909565 2.852474 1.416414 1.953744 15 C 4.632560 3.624652 2.369106 2.459694 2.576288 16 C 5.205988 2.352898 3.636816 2.772716 2.590488 17 C 6.538762 1.350783 4.101406 4.159544 3.929721 18 C 7.284852 2.373974 3.639227 5.056764 4.926865 19 C 6.880630 3.617749 2.377073 4.874177 4.904618 20 C 5.647815 4.082408 1.373513 3.762659 3.923260 21 C 2.818269 5.913858 2.882566 2.402393 2.653875 22 C 1.786595 6.872742 4.194256 2.881226 2.963086 23 C 1.689207 8.730641 6.616962 4.450320 4.378563 24 C 2.566766 8.874414 6.085750 4.914000 4.864646 25 C 3.989306 10.145288 7.094053 6.368470 6.294920 26 C 4.667330 11.241240 8.443192 7.307368 7.207536 27 C 6.045978 12.450716 9.466008 8.649264 8.540716 28 C 6.762204 12.676763 9.336631 9.151974 9.054783 29 C 6.320186 11.721204 8.139094 8.427830 8.353294 30 C 5.016526 10.432534 6.932204 7.046070 6.986415 31 C 8.180410 14.005068 10.581011 10.572127 10.467801 32 H 8.232980 5.181099 5.299149 5.573402 6.135036 33 H 4.938803 5.650348 5.544396 2.708261 3.438879 34 H 4.890345 2.570601 4.529849 2.408022 2.088248 35 H 8.317941 2.594537 4.548608 6.102187 5.920108 36 H 3.767630 6.176914 2.217850 3.380250 3.604386 37 H 2.421166 9.529915 7.683808 5.225009 5.118517 38 H 4.365067 11.252782 8.813281 7.138141 7.030770 39 H 6.727095 13.314604 10.487769 9.427614 9.306822 40 H 7.160670 12.085230 8.284027 9.066401 9.001278 41 H 4.978845 9.740723 6.001285 6.624081 6.591206 42 H 4.804316 6.183784 2.380070 3.300825 4.072353 43 H 3.742450 6.602649 3.928901 2.496216 3.432965 6 7 8 9 10 6 N 0.000000 7 N 2.275680 0.000000 8 N 2.196767 1.361814 0.000000 9 N 7.964808 6.871151 5.988635 0.000000 10 N 15.504435 14.273628 13.459410 7.608450 0.000000 11 C 1.360742 1.324991 2.083661 7.945119 15.440523 12 C 1.322415 2.218483 1.350256 6.763888 14.264014 13 C 3.600862 2.437274 1.443045 4.615011 12.027326 14 C 4.292529 3.359454 2.473498 3.782939 11.382866 15 C 4.279329 3.161196 2.852124 4.756626 12.219444 16 C 4.101571 3.629988 3.389877 5.755116 13.184410 17 C 4.670354 4.150033 4.318337 6.864308 14.114218 18 C 5.365394 4.318477 4.794709 7.139301 14.158401 19 C 5.466687 3.901394 4.402170 6.369147 13.283726 20 C 4.958729 3.294756 3.463974 5.173549 12.317311 21 C 5.729145 4.564068 3.759443 2.382031 9.942488 22 C 6.694108 5.781720 4.807588 1.344208 8.905744 23 C 8.400692 7.888239 6.731351 2.312858 7.760644 24 C 8.812793 7.940176 6.932425 1.342708 6.857024 25 C 10.228391 9.238820 8.288365 2.435767 5.391852 26 C 11.210783 10.389276 9.353734 3.716176 4.833445 27 C 12.530281 11.611051 10.622482 4.858168 3.511882 28 C 12.954701 11.812426 10.945485 5.063393 2.593474 29 C 12.120860 10.819159 10.055716 4.217806 3.513822 30 C 10.754413 9.501551 8.708950 2.834175 4.834117 31 C 14.353371 13.158130 12.322353 6.456653 1.168864 32 H 2.150456 2.099346 3.125725 8.884150 16.347142 33 H 2.153967 3.243429 2.133055 6.569479 13.969744 34 H 3.952471 4.048515 3.540978 5.920769 13.362100 35 H 6.122968 5.171346 5.774042 8.118135 14.958078 36 H 6.243990 4.727370 4.191551 2.554431 9.744920 37 H 9.116483 8.780878 7.567775 3.348444 7.686834 38 H 11.041926 10.433946 9.308125 4.070818 5.634859 39 H 13.318992 12.506331 11.467371 5.821352 3.492680 40 H 12.631226 11.178984 10.524538 4.858103 3.494964 41 H 10.174602 8.773562 8.091235 2.472024 5.653898 42 H 4.225158 2.510684 2.056166 4.688945 11.860387 43 H 4.009809 3.253550 2.080950 4.494970 11.716085 11 12 13 14 15 11 C 0.000000 12 C 2.087352 0.000000 13 C 3.467743 2.522991 0.000000 14 C 4.264658 3.234223 1.550899 0.000000 15 C 3.970955 3.618142 2.529969 1.560565 0.000000 16 C 4.001374 3.692072 3.520331 2.558625 1.396153 17 C 4.346966 4.611971 4.641761 3.830231 2.399504 18 C 4.698391 5.372908 5.024950 4.363845 2.805915 19 C 4.637047 5.290226 4.368932 3.850166 2.417638 20 C 4.272173 4.486735 3.129605 2.580281 1.394410 21 C 5.617076 4.626190 2.490528 1.477021 2.480183 22 C 6.767968 5.485245 3.508185 2.567705 3.708425 23 C 8.743354 7.113823 5.516472 4.729692 5.961566 24 C 8.945237 7.553756 5.586552 4.790515 5.882498 25 C 10.300402 8.972428 6.902365 6.157144 7.164826 26 C 11.396191 9.923223 7.999301 7.285058 8.371762 27 C 12.662022 11.247253 9.239346 8.548054 9.576950 28 C 12.942425 11.707336 9.525424 8.844217 9.742738 29 C 11.994184 10.919480 8.629800 7.946158 8.732086 30 C 10.653970 9.552845 7.291326 6.573091 7.396501 31 C 14.310479 13.109971 10.894470 10.235326 11.096615 32 H 1.081394 3.130840 4.454964 5.214260 4.710621 33 H 3.148402 1.080182 2.848974 3.354863 4.041481 34 H 4.212515 3.476220 3.751802 2.774858 2.171133 35 H 5.411281 6.286519 6.087269 5.451270 3.892360 36 H 5.901666 5.251108 2.937547 2.194531 2.701687 37 H 9.567292 7.824812 6.416604 5.676606 6.928298 38 H 11.355173 9.739501 8.020054 7.318924 8.493443 39 H 13.521251 12.021041 10.107021 9.431220 10.505934 40 H 12.396948 11.474473 9.103841 8.448570 9.109717 41 H 9.963790 9.028681 6.684482 5.970304 6.661420 42 H 3.761189 3.344346 1.088316 2.184128 2.840210 43 H 4.131926 2.786013 1.092767 2.156899 3.467248 16 17 18 19 20 16 C 0.000000 17 C 1.388243 0.000000 18 C 2.435191 1.396264 0.000000 19 C 2.784720 2.382227 1.380179 0.000000 20 C 2.396094 2.731658 2.384946 1.369271 0.000000 21 C 3.618089 4.776253 5.094950 4.359413 3.052143 22 C 4.639695 5.856742 6.296070 5.645383 4.385653 23 C 6.643282 7.909982 8.527342 8.007774 6.782532 24 C 6.752996 7.921082 8.319732 7.636129 6.439182 25 C 8.075061 9.173112 9.463412 8.710046 7.569291 26 C 9.200531 10.341912 10.725214 10.032316 8.877462 27 C 10.440754 11.531683 11.832216 11.089414 9.977094 28 C 10.691817 11.687377 11.825516 10.990946 9.951442 29 C 9.745536 10.671811 10.697925 9.801652 8.807484 30 C 8.408378 9.379482 9.466697 8.596142 7.547293 31 C 12.055741 13.012492 13.094855 12.235543 11.238622 32 H 4.639092 4.684918 4.857032 4.889907 4.799798 33 H 4.056779 5.136447 6.054639 6.014277 5.108749 34 H 1.083186 2.136656 3.404256 3.866684 3.393385 35 H 3.403090 2.143008 1.089143 2.176115 3.390042 36 H 3.991287 4.932676 4.948922 3.988369 2.740136 37 H 7.513936 8.793486 9.487964 9.030389 7.814495 38 H 9.225747 10.429516 10.944312 10.340021 9.151253 39 H 11.322053 12.440371 12.800696 12.095790 10.970323 40 H 10.165744 10.997899 10.890231 9.932870 9.024456 41 H 7.735118 8.631669 8.607660 7.674770 6.670374 42 H 4.038593 4.978085 5.061785 4.153996 2.933049 43 H 4.374916 5.592522 6.074711 5.439057 4.164400 21 22 23 24 25 21 C 0.000000 22 C 1.380046 0.000000 23 C 3.794868 2.431615 0.000000 24 C 3.530373 2.226078 1.403059 0.000000 25 C 4.806614 3.603166 2.544262 1.465336 0.000000 26 C 6.021891 4.726316 3.002989 2.502195 1.402810 27 C 7.223241 5.984905 4.387015 3.771022 2.422813 28 C 7.426706 6.336266 5.207363 4.263572 2.798379 29 C 6.484787 5.554103 4.963367 3.754637 2.422860 30 C 5.118625 4.171257 3.792749 2.478351 1.403455 31 C 8.803079 7.745725 6.606008 5.688168 4.222989 32 H 6.532951 7.739923 9.779416 9.931704 11.266295 33 H 4.652286 5.262789 6.573186 7.191132 8.630386 34 H 3.915754 4.710093 6.422378 6.753227 8.134929 35 H 6.147510 7.326455 9.532677 9.297502 10.397278 36 H 1.084985 2.084967 4.462359 3.870642 4.928568 37 H 4.842052 3.495371 1.081599 2.236777 2.928376 38 H 6.195657 4.834184 2.689023 2.737224 2.166090 39 H 8.156249 6.872477 5.039114 4.647350 3.406740 40 H 6.971783 6.199752 5.911876 4.624661 3.407476 41 H 4.493405 3.785701 4.072077 2.670141 2.149291 42 H 2.683847 3.809249 5.953883 5.780808 6.968708 43 H 2.784459 3.413804 5.049042 5.266943 6.580566 26 27 28 29 30 26 C 0.000000 27 C 1.384602 0.000000 28 C 2.411776 1.403427 0.000000 29 C 2.791995 2.430754 1.404099 0.000000 30 C 2.418410 2.791756 2.411564 1.383800 0.000000 31 C 3.713380 2.448903 1.424611 2.450668 3.713840 32 H 12.395982 13.644564 13.873778 12.879530 11.553761 33 H 9.465816 10.818167 11.395425 10.718554 9.353190 34 H 9.146931 10.439182 10.827364 9.993315 8.638096 35 H 11.663879 12.737385 12.682489 11.531637 10.341532 36 H 6.255453 7.331438 7.328463 6.237062 4.936068 37 H 2.860896 4.191476 5.247680 5.291553 4.309130 38 H 1.085016 2.130416 3.388681 3.876936 3.408405 39 H 2.147277 1.084339 2.158885 3.412444 3.876076 40 H 3.876573 3.412253 2.159188 1.084601 2.147374 41 H 3.397182 3.876061 3.398595 2.145849 1.084387 42 H 8.148632 9.301994 9.439573 8.445899 7.161986 43 H 7.557244 8.814547 9.209470 8.431946 7.110397 31 32 33 34 35 31 C 0.000000 32 H 15.227500 0.000000 33 H 12.808577 4.163975 0.000000 34 H 12.216645 4.934469 3.589887 0.000000 35 H 13.918722 5.385772 6.996982 4.274328 0.000000 36 H 8.643173 6.716868 5.448597 4.527978 5.948476 37 H 6.572888 10.621032 7.176496 7.187543 10.485445 38 H 4.577260 12.387157 9.176809 9.046794 11.907426 39 H 2.671333 14.524225 11.525262 11.253218 13.711573 40 H 2.673186 13.230176 11.360476 10.512462 11.669558 41 H 4.593500 10.815431 8.941087 8.078143 9.461186 42 H 10.759434 4.605424 3.834880 4.499580 6.086246 43 H 10.581229 5.162353 2.768309 4.406695 7.144515 36 37 38 39 40 36 H 0.000000 37 H 5.541058 0.000000 38 H 6.602539 2.178307 0.000000 39 H 8.331277 4.630635 2.454341 0.000000 40 H 6.566375 6.319331 4.961482 4.306502 0.000000 41 H 4.130202 4.799366 4.301442 4.960395 2.479993 42 H 2.718780 6.914204 8.299783 10.221382 8.808158 43 H 3.393427 5.856877 7.487227 9.618554 8.991808 41 42 43 41 H 0.000000 42 H 6.454575 0.000000 43 H 6.636007 1.781845 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449951 0.0570252 0.0542981 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4723067447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.002453 0.001389 -0.000761 Rot= 1.000000 -0.000024 -0.000000 0.000092 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2608 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3398 688. Error on total polarization charges = 0.00971 SCF Done: E(RM06L) = -1754.61732288 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000058613 0.000020861 0.000020939 2 9 0.000002374 -0.000013047 -0.000019614 3 9 -0.000027142 0.000008110 -0.000026318 4 8 -0.000005642 0.000022720 -0.000009598 5 1 0.000008731 0.000005762 0.000001701 6 7 -0.000019194 0.000032177 -0.000036533 7 7 -0.000029572 -0.000065737 -0.000037256 8 7 0.000025634 -0.000029699 0.000021477 9 7 0.000010477 0.000012749 -0.000002503 10 7 -0.000009989 0.000002998 0.000006056 11 6 0.000054728 0.000051159 -0.000061774 12 6 -0.000013027 0.000012722 0.000080109 13 6 -0.000020796 -0.000026810 0.000036040 14 6 -0.000012397 0.000000222 0.000018002 15 6 0.000018232 -0.000034708 0.000012201 16 6 0.000015095 0.000022844 0.000003680 17 6 -0.000010204 0.000028512 0.000006213 18 6 0.000004642 -0.000050121 0.000000991 19 6 0.000007235 0.000060562 0.000000431 20 6 0.000024720 -0.000005976 0.000016051 21 6 0.000007836 -0.000025169 -0.000027564 22 6 0.000026412 -0.000026509 0.000021906 23 6 0.000047331 -0.000000980 -0.000044753 24 6 -0.000035554 0.000010597 0.000032157 25 6 -0.000012311 0.000020256 -0.000004629 26 6 0.000016882 -0.000004972 -0.000023986 27 6 -0.000012476 0.000023364 0.000020108 28 6 -0.000001403 -0.000013326 -0.000018110 29 6 -0.000005149 0.000014414 0.000021881 30 6 -0.000004488 -0.000042924 -0.000026561 31 6 0.000008964 0.000008847 0.000002557 32 1 0.000008252 0.000001300 -0.000017693 33 1 -0.000000853 -0.000003671 0.000019357 34 1 -0.000011177 -0.000012728 0.000007926 35 1 -0.000006312 -0.000001312 -0.000007121 36 1 0.000001988 0.000003995 0.000008137 37 1 -0.000007714 -0.000005962 0.000003513 38 1 0.000004423 -0.000004953 -0.000001660 39 1 -0.000003815 0.000000158 0.000001097 40 1 -0.000003355 0.000002759 -0.000001041 41 1 -0.000001126 0.000011541 -0.000004732 42 1 0.000010832 -0.000007911 0.000002790 43 1 0.000007523 -0.000002114 0.000006122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080109 RMS 0.000022787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088843 RMS 0.000017335 Search for a local minimum. Step number 10 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 DE= -5.87D-07 DEPred=-5.71D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.50D-03 DXMaxT set to 3.81D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00408 0.00576 0.00976 0.01104 0.01187 Eigenvalues --- 0.01359 0.01535 0.01566 0.01681 0.01763 Eigenvalues --- 0.01793 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02147 Eigenvalues --- 0.02170 0.02172 0.02183 0.02201 0.02207 Eigenvalues --- 0.02213 0.02214 0.02266 0.02292 0.02307 Eigenvalues --- 0.02356 0.02445 0.02476 0.02482 0.03681 Eigenvalues --- 0.04127 0.05151 0.05486 0.06929 0.07114 Eigenvalues --- 0.07870 0.08557 0.09295 0.12516 0.13581 Eigenvalues --- 0.15777 0.15893 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16015 0.16102 Eigenvalues --- 0.16323 0.17351 0.20855 0.22048 0.22467 Eigenvalues --- 0.22722 0.22984 0.23299 0.23590 0.23641 Eigenvalues --- 0.23696 0.24004 0.24830 0.24917 0.24947 Eigenvalues --- 0.25000 0.25076 0.25369 0.25585 0.26098 Eigenvalues --- 0.26362 0.26461 0.28259 0.32688 0.32846 Eigenvalues --- 0.34211 0.34365 0.34833 0.34863 0.35051 Eigenvalues --- 0.35121 0.35142 0.35169 0.35274 0.35430 Eigenvalues --- 0.35588 0.35675 0.36130 0.37031 0.37399 Eigenvalues --- 0.40186 0.40910 0.41444 0.41780 0.42286 Eigenvalues --- 0.43392 0.44091 0.44347 0.45103 0.45426 Eigenvalues --- 0.45977 0.46337 0.46671 0.46743 0.48215 Eigenvalues --- 0.48731 0.49219 0.50750 0.51131 0.51627 Eigenvalues --- 0.53142 0.53367 0.53800 0.54990 0.55971 Eigenvalues --- 0.58842 0.65914 1.22379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.17162761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83496 -0.15910 -0.44016 -0.23274 -0.01127 RFO-DIIS coefs: 0.01190 -0.00360 Iteration 1 RMS(Cart)= 0.00259391 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37618 -0.00002 0.00025 -0.00032 -0.00007 3.37610 R2 3.19214 -0.00004 0.00006 -0.00026 -0.00020 3.19193 R3 2.55261 0.00002 -0.00020 0.00021 0.00001 2.55261 R4 2.59556 -0.00003 -0.00014 0.00024 0.00011 2.59567 R5 1.82747 -0.00001 -0.00022 0.00010 -0.00012 1.82735 R6 2.67664 -0.00003 0.00057 -0.00045 0.00013 2.67676 R7 2.57143 0.00000 0.00010 -0.00006 0.00004 2.57147 R8 2.49900 0.00009 -0.00025 0.00035 0.00010 2.49910 R9 2.57346 0.00005 -0.00006 0.00013 0.00007 2.57352 R10 2.50387 0.00000 -0.00006 0.00006 0.00000 2.50387 R11 2.55161 -0.00005 0.00013 -0.00020 -0.00007 2.55154 R12 2.72696 0.00004 -0.00018 0.00025 0.00007 2.72703 R13 2.54018 0.00001 -0.00010 0.00014 0.00004 2.54023 R14 2.53735 0.00001 0.00016 -0.00014 0.00002 2.53737 R15 2.20883 0.00001 0.00004 -0.00001 0.00002 2.20886 R16 2.04354 0.00002 -0.00022 0.00020 -0.00001 2.04352 R17 2.04125 0.00001 -0.00020 0.00015 -0.00005 2.04120 R18 2.93077 0.00001 -0.00023 0.00024 0.00001 2.93078 R19 2.05662 -0.00000 -0.00016 0.00009 -0.00007 2.05655 R20 2.06503 0.00001 -0.00020 0.00014 -0.00006 2.06497 R21 2.94904 0.00000 -0.00015 -0.00011 -0.00025 2.94879 R22 2.79117 -0.00002 0.00008 -0.00008 -0.00001 2.79116 R23 2.63835 -0.00001 -0.00011 0.00007 -0.00004 2.63831 R24 2.63505 0.00004 0.00026 -0.00012 0.00015 2.63520 R25 2.62340 -0.00000 0.00005 -0.00003 0.00002 2.62342 R26 2.04693 0.00001 -0.00013 0.00012 -0.00001 2.04691 R27 2.63856 -0.00003 0.00028 -0.00030 -0.00002 2.63854 R28 2.60816 0.00003 -0.00016 0.00029 0.00013 2.60829 R29 2.05818 0.00001 -0.00016 0.00013 -0.00002 2.05816 R30 2.58755 0.00003 -0.00031 0.00029 -0.00002 2.58752 R31 2.60791 0.00001 0.00004 -0.00007 -0.00003 2.60788 R32 2.05032 0.00000 -0.00013 0.00011 -0.00003 2.05030 R33 2.65140 0.00001 -0.00019 0.00022 0.00003 2.65142 R34 2.04393 0.00001 -0.00017 0.00013 -0.00004 2.04388 R35 2.76908 -0.00002 0.00011 -0.00014 -0.00003 2.76905 R36 2.65093 -0.00001 0.00005 -0.00005 0.00000 2.65093 R37 2.65214 -0.00002 0.00009 -0.00013 -0.00004 2.65210 R38 2.61652 0.00002 -0.00004 0.00011 0.00007 2.61658 R39 2.05038 0.00001 -0.00019 0.00014 -0.00005 2.05033 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04910 0.00000 -0.00017 0.00011 -0.00006 2.04904 R42 2.65336 -0.00000 0.00007 -0.00004 0.00003 2.65340 R43 2.69212 0.00001 -0.00016 0.00013 -0.00003 2.69210 R44 2.61500 0.00002 -0.00009 0.00012 0.00003 2.61503 R45 2.04960 0.00000 -0.00015 0.00009 -0.00006 2.04954 R46 2.04919 0.00001 -0.00016 0.00013 -0.00002 2.04917 A1 1.54883 0.00000 -0.00002 0.00004 0.00002 1.54885 A2 1.89616 -0.00001 0.00015 -0.00014 0.00001 1.89617 A3 1.78262 0.00004 -0.00039 0.00046 0.00006 1.78268 A4 1.77491 0.00007 -0.00052 0.00070 0.00017 1.77509 A5 1.91585 -0.00003 0.00024 -0.00035 -0.00011 1.91574 A6 2.10566 0.00004 -0.00030 0.00043 0.00013 2.10579 A7 2.25395 -0.00001 0.00004 -0.00006 -0.00002 2.25393 A8 1.95281 -0.00001 0.00002 -0.00006 -0.00004 1.95277 A9 2.02173 -0.00007 0.00058 -0.00075 -0.00016 2.02157 A10 2.14698 0.00003 -0.00025 0.00031 0.00006 2.14704 A11 2.11442 0.00004 -0.00033 0.00044 0.00011 2.11453 A12 1.92953 -0.00001 0.00010 -0.00006 0.00004 1.92957 A13 2.21862 0.00002 0.00003 0.00012 0.00014 2.21876 A14 2.13503 -0.00001 -0.00012 -0.00006 -0.00018 2.13484 A15 1.94366 0.00002 -0.00030 0.00032 0.00002 1.94367 A16 1.88174 -0.00001 0.00010 -0.00018 -0.00009 1.88166 A17 1.91150 -0.00000 0.00024 -0.00010 0.00013 1.91163 A18 1.92811 0.00000 0.00017 -0.00007 0.00011 1.92822 A19 1.88662 -0.00000 -0.00008 0.00005 -0.00003 1.88659 A20 1.91222 -0.00000 -0.00012 -0.00002 -0.00014 1.91208 A21 1.81919 -0.00000 -0.00024 0.00017 -0.00007 1.81912 A22 1.94319 -0.00002 0.00022 -0.00032 -0.00010 1.94309 A23 1.95896 0.00000 -0.00023 -0.00011 -0.00034 1.95862 A24 1.89895 0.00002 0.00020 0.00018 0.00037 1.89932 A25 1.93125 -0.00001 0.00022 -0.00013 0.00009 1.93134 A26 1.91010 0.00001 -0.00015 0.00021 0.00006 1.91017 A27 2.08994 -0.00006 0.00036 -0.00029 0.00007 2.09001 A28 2.12169 0.00008 -0.00030 0.00046 0.00016 2.12185 A29 2.06523 -0.00002 -0.00009 -0.00011 -0.00020 2.06503 A30 2.07749 0.00002 0.00021 -0.00009 0.00011 2.07760 A31 2.12482 -0.00001 -0.00010 0.00008 -0.00002 2.12480 A32 2.07951 -0.00001 -0.00009 0.00002 -0.00007 2.07943 A33 2.06662 -0.00000 -0.00003 -0.00000 -0.00003 2.06659 A34 2.08692 0.00000 0.00019 -0.00011 0.00008 2.08700 A35 2.12901 -0.00000 -0.00018 0.00012 -0.00006 2.12895 A36 2.06276 0.00001 -0.00018 0.00031 0.00013 2.06289 A37 2.07025 -0.00001 -0.00002 -0.00017 -0.00020 2.07005 A38 2.14951 -0.00000 0.00020 -0.00014 0.00006 2.14956 A39 2.10000 -0.00002 0.00039 -0.00065 -0.00026 2.09974 A40 2.05460 0.00003 -0.00001 -0.00009 -0.00010 2.05450 A41 2.09695 -0.00004 0.00017 -0.00032 -0.00015 2.09680 A42 2.12995 0.00000 -0.00019 0.00045 0.00026 2.13021 A43 2.23312 -0.00001 0.00018 -0.00025 -0.00007 2.23306 A44 2.04277 0.00001 -0.00009 0.00010 0.00001 2.04278 A45 2.00704 -0.00000 -0.00009 0.00014 0.00005 2.00710 A46 1.96743 0.00001 -0.00006 0.00007 0.00000 1.96743 A47 2.18607 -0.00001 0.00008 -0.00014 -0.00006 2.18601 A48 2.12821 0.00001 -0.00001 0.00009 0.00008 2.12829 A49 1.95263 0.00001 0.00003 0.00003 0.00005 1.95269 A50 2.09810 -0.00000 0.00008 -0.00003 0.00005 2.09815 A51 2.23241 -0.00000 -0.00011 0.00000 -0.00011 2.23230 A52 2.00290 -0.00001 0.00003 -0.00008 -0.00004 2.00286 A53 2.09891 0.00001 0.00011 0.00003 0.00014 2.09905 A54 2.18136 0.00000 -0.00015 0.00005 -0.00010 2.18126 A55 2.11995 -0.00001 -0.00011 0.00003 -0.00008 2.11987 A56 2.08566 0.00000 0.00007 -0.00005 0.00001 2.08567 A57 2.07757 0.00001 0.00004 0.00003 0.00007 2.07764 A58 2.10713 -0.00001 -0.00001 -0.00003 -0.00004 2.10709 A59 2.10381 0.00000 0.00001 -0.00000 0.00000 2.10381 A60 2.07224 0.00001 -0.00000 0.00004 0.00004 2.07227 A61 2.09046 -0.00000 -0.00007 0.00004 -0.00003 2.09043 A62 2.10075 -0.00000 -0.00001 0.00001 -0.00000 2.10075 A63 2.09197 0.00000 0.00009 -0.00005 0.00003 2.09200 A64 2.09349 0.00000 0.00011 -0.00005 0.00006 2.09355 A65 2.09401 -0.00000 -0.00009 0.00004 -0.00005 2.09396 A66 2.09568 -0.00000 -0.00002 0.00001 -0.00001 2.09568 A67 2.09031 -0.00000 -0.00007 0.00002 -0.00005 2.09027 A68 2.09112 0.00000 0.00009 -0.00005 0.00004 2.09115 A69 2.10175 0.00000 -0.00002 0.00003 0.00001 2.10176 A70 2.10740 -0.00000 0.00000 -0.00001 -0.00001 2.10739 A71 2.07627 0.00001 0.00000 0.00004 0.00004 2.07631 A72 2.09952 -0.00001 -0.00000 -0.00003 -0.00003 2.09949 A73 3.14169 -0.00000 -0.00012 0.00002 -0.00011 3.14158 A74 3.14189 -0.00001 0.00011 -0.00048 -0.00037 3.14152 D1 -0.01411 -0.00002 -0.00005 -0.00055 -0.00060 -0.01471 D2 3.06995 -0.00001 -0.00000 -0.00024 -0.00025 3.06970 D3 0.00489 0.00003 -0.00018 0.00074 0.00057 0.00546 D4 3.13824 0.00000 -0.00032 -0.00003 -0.00034 3.13789 D5 -2.98266 -0.00001 0.00177 -0.00066 0.00111 -2.98155 D6 -0.93832 0.00000 0.00198 -0.00051 0.00146 -0.93685 D7 1.20980 0.00000 0.00178 -0.00055 0.00122 1.21102 D8 0.00347 -0.00002 0.00010 -0.00045 -0.00035 0.00312 D9 3.13441 -0.00000 0.00020 -0.00016 0.00005 3.13445 D10 -0.01180 0.00001 -0.00003 0.00017 0.00014 -0.01166 D11 3.13367 0.00001 0.00012 0.00009 0.00021 3.13388 D12 -0.01304 -0.00001 0.00010 -0.00038 -0.00028 -0.01332 D13 -3.03311 -0.00001 0.00028 -0.00053 -0.00025 -3.03336 D14 0.00593 0.00002 -0.00012 0.00052 0.00040 0.00633 D15 -3.12522 0.00000 -0.00023 0.00023 0.00001 -3.12522 D16 0.01654 0.00000 -0.00004 0.00013 0.00009 0.01662 D17 -3.12872 0.00000 -0.00018 0.00021 0.00003 -3.12869 D18 3.02324 0.00000 -0.00027 0.00034 0.00007 3.02331 D19 -0.12201 0.00000 -0.00040 0.00041 0.00001 -0.12201 D20 1.72669 -0.00000 -0.00013 0.00010 -0.00003 1.72666 D21 -0.39118 -0.00001 -0.00022 0.00011 -0.00011 -0.39129 D22 -2.47071 0.00000 -0.00027 0.00030 0.00003 -2.47068 D23 -1.26727 0.00000 0.00008 -0.00007 0.00001 -1.26726 D24 2.89805 -0.00000 -0.00002 -0.00006 -0.00008 2.89797 D25 0.81852 0.00001 -0.00006 0.00013 0.00006 0.81858 D26 0.01961 0.00002 0.00027 0.00019 0.00046 0.02007 D27 -3.06662 0.00001 0.00023 -0.00010 0.00012 -3.06649 D28 -0.01618 0.00000 -0.00042 0.00040 -0.00002 -0.01620 D29 3.13106 -0.00000 -0.00018 0.00017 -0.00000 3.13106 D30 1.18755 -0.00000 0.00036 0.00006 0.00042 1.18797 D31 -0.88719 0.00002 0.00014 0.00026 0.00040 -0.88680 D32 -2.98629 -0.00001 0.00006 -0.00004 0.00002 -2.98627 D33 -3.00503 -0.00000 0.00040 -0.00000 0.00040 -3.00464 D34 1.20341 0.00002 0.00018 0.00019 0.00037 1.20378 D35 -0.89568 -0.00001 0.00010 -0.00010 -0.00000 -0.89569 D36 -0.91296 -0.00001 0.00031 -0.00003 0.00027 -0.91269 D37 -2.98770 0.00001 0.00008 0.00016 0.00024 -2.98745 D38 1.19639 -0.00001 0.00001 -0.00013 -0.00013 1.19626 D39 -0.08405 0.00000 0.00018 -0.00009 0.00009 -0.08396 D40 -3.10293 -0.00000 0.00055 -0.00069 -0.00014 -3.10307 D41 1.91119 -0.00000 0.00013 0.00004 0.00017 1.91136 D42 -1.10769 -0.00001 0.00050 -0.00055 -0.00006 -1.10775 D43 -2.25987 0.00001 0.00043 0.00012 0.00055 -2.25933 D44 1.00443 0.00000 0.00080 -0.00047 0.00032 1.00475 D45 0.20882 0.00000 0.00000 -0.00033 -0.00033 0.20850 D46 -2.95803 -0.00000 -0.00010 -0.00044 -0.00054 -2.95857 D47 -1.81532 0.00001 0.00030 -0.00039 -0.00009 -1.81541 D48 1.30101 0.00001 0.00020 -0.00050 -0.00030 1.30071 D49 2.37544 -0.00002 0.00001 -0.00066 -0.00065 2.37480 D50 -0.79142 -0.00002 -0.00009 -0.00077 -0.00086 -0.79227 D51 -3.04043 -0.00001 -0.00023 -0.00009 -0.00032 -3.04075 D52 0.04453 -0.00000 0.00005 0.00001 0.00006 0.04459 D53 -0.01760 0.00000 -0.00060 0.00053 -0.00007 -0.01767 D54 3.06736 0.00001 -0.00032 0.00063 0.00031 3.06766 D55 -0.01068 -0.00001 0.00082 -0.00057 0.00025 -0.01043 D56 3.06872 0.00000 0.00040 0.00011 0.00051 3.06923 D57 -3.03124 -0.00001 0.00116 -0.00114 0.00001 -3.03123 D58 0.04816 -0.00000 0.00074 -0.00047 0.00027 0.04843 D59 -3.13955 -0.00001 0.00050 -0.00053 -0.00003 -3.13958 D60 -0.03630 -0.00000 -0.00007 -0.00009 -0.00016 -0.03645 D61 0.05719 -0.00001 0.00023 -0.00063 -0.00040 0.05679 D62 -3.12274 -0.00001 -0.00034 -0.00019 -0.00053 -3.12327 D63 -3.12024 0.00000 0.00004 0.00004 0.00008 -3.12016 D64 0.05936 0.00001 0.00014 0.00016 0.00030 0.05965 D65 0.06012 -0.00000 0.00062 -0.00041 0.00021 0.06034 D66 -3.04346 0.00000 0.00072 -0.00030 0.00043 -3.04303 D67 -0.02946 0.00000 -0.00050 0.00048 -0.00003 -0.02949 D68 3.07228 0.00000 -0.00061 0.00036 -0.00026 3.07202 D69 3.05363 0.00001 -0.00061 0.00066 0.00004 3.05367 D70 -0.02429 -0.00000 -0.00018 -0.00004 -0.00022 -0.02451 D71 0.03455 -0.00001 -0.00034 -0.00035 -0.00068 0.03386 D72 3.11360 -0.00000 -0.00029 -0.00001 -0.00030 3.11330 D73 -3.08222 -0.00001 -0.00024 -0.00023 -0.00047 -3.08269 D74 -0.00317 0.00000 -0.00019 0.00010 -0.00009 -0.00326 D75 0.00521 -0.00002 0.00038 -0.00083 -0.00045 0.00476 D76 3.14084 -0.00002 0.00012 -0.00059 -0.00047 3.14038 D77 -3.12735 0.00000 0.00054 0.00001 0.00055 -3.12680 D78 0.00828 0.00001 0.00028 0.00025 0.00053 0.00881 D79 -3.09464 0.00003 0.00373 0.00100 0.00473 -3.08991 D80 0.04418 0.00002 0.00358 0.00099 0.00458 0.04875 D81 0.05322 0.00002 0.00400 0.00075 0.00475 0.05797 D82 -3.09115 0.00002 0.00385 0.00075 0.00460 -3.08655 D83 3.14036 -0.00000 -0.00005 -0.00001 -0.00006 3.14030 D84 0.00375 0.00000 0.00026 0.00004 0.00030 0.00405 D85 0.00153 0.00000 0.00009 -0.00000 0.00009 0.00162 D86 -3.13508 0.00000 0.00041 0.00004 0.00045 -3.13463 D87 -3.14049 0.00000 0.00004 -0.00000 0.00004 -3.14045 D88 0.00142 0.00000 0.00007 0.00003 0.00010 0.00152 D89 -0.00161 -0.00000 -0.00010 -0.00000 -0.00010 -0.00171 D90 3.14030 -0.00000 -0.00007 0.00003 -0.00004 3.14026 D91 -0.00058 -0.00000 -0.00004 -0.00000 -0.00004 -0.00062 D92 -3.14036 0.00000 0.00005 0.00003 0.00008 -3.14028 D93 3.13612 -0.00000 -0.00034 -0.00005 -0.00039 3.13573 D94 -0.00366 -0.00000 -0.00026 -0.00002 -0.00027 -0.00394 D95 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00032 D96 -3.14066 0.00000 0.00005 0.00003 0.00008 -3.14057 D97 3.13946 -0.00000 -0.00010 -0.00001 -0.00011 3.13935 D98 -0.00086 0.00000 -0.00004 0.00001 -0.00003 -0.00090 D99 0.00026 -0.00000 0.00001 -0.00003 -0.00002 0.00024 D100 -3.14122 -0.00000 -0.00002 -0.00005 -0.00007 -3.14129 D101 3.14058 -0.00000 -0.00006 -0.00004 -0.00010 3.14048 D102 -0.00089 -0.00000 -0.00008 -0.00006 -0.00015 -0.00104 D103 0.00072 0.00000 0.00005 0.00002 0.00007 0.00079 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14099 0.00000 0.00008 0.00004 0.00012 -3.14087 D106 0.00029 0.00000 0.00005 0.00001 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.015472 0.000006 NO RMS Displacement 0.002594 0.000004 NO Predicted change in Energy=-3.583739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177337 5.357671 7.775192 2 9 0 0.038418 7.365452 1.071446 3 9 0 2.828180 10.167822 4.824059 4 8 0 2.570422 5.935749 5.052921 5 1 0 1.621021 5.752209 5.048035 6 7 0 4.946919 6.169447 1.651895 7 7 0 4.798901 8.215945 2.635869 8 7 0 4.641756 7.223437 3.555037 9 7 0 1.772867 7.738378 8.786572 10 7 0 0.082323 9.097152 16.079481 11 6 0 4.981944 7.523462 1.521165 12 6 0 4.721250 6.020773 2.946458 13 6 0 4.279970 7.532831 4.917342 14 6 0 2.760462 7.335552 5.157097 15 6 0 1.972393 8.099470 4.047899 16 6 0 1.290930 7.381742 3.063188 17 6 0 0.696478 8.072345 2.015841 18 6 0 0.722761 9.466285 1.939877 19 6 0 1.425082 10.158873 2.905359 20 6 0 2.045057 9.486579 3.924437 21 6 0 2.370499 7.855002 6.483625 22 6 0 2.086988 7.135758 7.626775 23 6 0 1.807574 5.513088 9.415978 24 6 0 1.626579 6.854211 9.786444 25 6 0 1.295758 7.315161 11.137459 26 6 0 1.197389 6.419839 12.212911 27 6 0 0.885316 6.872211 13.483812 28 6 0 0.665155 8.241010 13.701787 29 6 0 0.762282 9.145694 12.632369 30 6 0 1.074899 8.682038 11.366572 31 6 0 0.345042 8.711300 15.007861 32 1 0 5.156733 8.019895 0.576497 33 1 0 4.612391 5.091838 3.486798 34 1 0 1.257754 6.299078 3.067320 35 1 0 0.160493 9.955935 1.145961 36 1 0 2.316754 8.932905 6.594984 37 1 0 1.727836 4.634405 10.041569 38 1 0 1.369647 5.358930 12.064583 39 1 0 0.811990 6.175118 14.311099 40 1 0 0.591980 10.203067 12.803392 41 1 0 1.152487 9.373189 10.534610 42 1 0 4.565173 8.565011 5.111282 43 1 0 4.819808 6.870138 5.598140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317539 0.000000 3 F 5.680699 5.451436 0.000000 4 O 2.810596 4.930237 4.246087 0.000000 5 H 2.811144 4.573887 4.583125 0.966991 0.000000 6 N 6.769367 5.085344 5.526182 4.155639 4.771735 7 N 6.438553 5.082613 3.532951 4.000944 4.689079 8 N 5.231075 5.232505 3.683596 2.862206 3.676737 9 N 2.618063 7.916474 4.766277 4.222051 4.236105 10 N 9.345267 15.107675 11.634887 11.737552 11.629662 11 C 7.188138 4.966453 4.747678 4.561751 5.183816 12 C 5.497988 5.220416 4.930225 3.011724 3.755019 13 C 4.161693 5.727975 3.009912 2.343418 3.202765 14 C 3.332637 4.909477 2.852587 1.416481 1.953764 15 C 4.631650 3.624681 2.369151 2.459552 2.575532 16 C 5.204379 2.352889 3.636764 2.772550 2.589200 17 C 6.537012 1.350786 4.101374 4.159395 3.928360 18 C 7.283365 2.374026 3.639155 5.056637 4.925635 19 C 6.879877 3.617910 2.377010 4.874279 4.903890 20 C 5.647450 4.082321 1.373570 3.762695 3.922728 21 C 2.818177 5.913539 2.883187 2.402169 2.654124 22 C 1.786556 6.871808 4.194997 2.880703 2.963314 23 C 1.689099 8.728824 6.617696 4.449364 4.378459 24 C 2.566730 8.873264 6.086799 4.913313 4.864869 25 C 3.989209 10.144361 7.095422 6.367821 6.295212 26 C 4.667103 11.241426 8.444051 7.306505 7.208373 27 C 6.045783 12.450998 9.467159 8.648495 8.541546 28 C 6.762017 12.676156 9.338380 9.151347 9.055122 29 C 6.320100 11.719564 8.141399 8.427404 8.353161 30 C 5.016453 10.430595 6.934408 7.045628 6.986133 31 C 8.180198 14.004606 10.582875 10.571510 10.468165 32 H 8.233192 5.183668 5.298824 5.574141 6.135007 33 H 4.938672 5.650174 5.544122 2.708241 3.438291 34 H 4.888347 2.570495 4.529851 2.407845 2.086687 35 H 8.316153 2.594429 4.548610 6.101966 5.918668 36 H 3.767576 6.177151 2.218728 3.380125 3.604708 37 H 2.421080 9.527636 7.684521 5.223988 5.118230 38 H 4.364773 11.253771 8.813509 7.137085 7.032055 39 H 6.726847 13.315544 10.488596 9.426730 9.307939 40 H 7.160588 12.082924 8.286832 9.066092 9.000812 41 H 4.978865 9.737743 6.004147 6.623854 6.590412 42 H 4.804707 6.184717 2.380892 3.300826 4.072331 43 H 3.742962 6.602877 3.929440 2.496014 3.432873 6 7 8 9 10 6 N 0.000000 7 N 2.275581 0.000000 8 N 2.196809 1.361851 0.000000 9 N 7.964909 6.871397 5.988710 0.000000 10 N 15.504547 14.274219 13.459603 7.608595 0.000000 11 C 1.360762 1.324992 2.083838 7.945471 15.441093 12 C 1.322469 2.218395 1.350218 6.763880 14.263942 13 C 3.600942 2.437428 1.443083 4.615057 12.027496 14 C 4.292649 3.359600 2.473546 3.782949 11.383063 15 C 4.279443 3.161731 2.852341 4.756597 12.219930 16 C 4.102153 3.631027 3.390429 5.754701 13.184356 17 C 4.671159 4.151498 4.319143 6.863888 14.114298 18 C 5.366152 4.320031 4.795584 7.139021 14.158913 19 C 5.467177 3.902595 4.402937 6.369334 13.284869 20 C 4.958691 3.295235 3.464262 5.174036 12.318647 21 C 5.729280 4.564279 3.759536 2.382085 9.942793 22 C 6.694188 5.781904 4.807658 1.344229 8.905840 23 C 8.400433 7.888177 6.731159 2.312849 7.760430 24 C 8.812743 7.940318 6.932391 1.342719 6.856955 25 C 10.228370 9.239072 8.288379 2.435860 5.391799 26 C 11.209672 10.388293 9.352444 3.716116 4.833398 27 C 12.529356 11.610325 10.621430 4.858195 3.511788 28 C 12.954720 11.812833 10.945563 5.063497 2.593472 29 C 12.121883 10.820755 10.057004 4.218053 3.513870 30 C 10.755491 9.503189 8.710342 2.834440 4.834154 31 C 14.353401 13.158587 12.322445 6.456756 1.168877 32 H 2.150503 2.099403 3.125900 8.884545 16.347864 33 H 2.154070 3.243287 2.132893 6.569223 13.969242 34 H 3.953501 4.049722 3.541719 5.920031 13.361407 35 H 6.123997 5.173222 5.775112 8.117650 14.958397 36 H 6.244085 4.727544 4.191562 2.554558 9.745530 37 H 9.116220 8.780846 7.567635 3.348387 7.686365 38 H 11.039832 10.431824 9.305668 4.070591 5.634794 39 H 13.317399 12.504856 11.465555 5.821294 3.492545 40 H 12.632952 11.181474 10.526678 4.858397 3.495076 41 H 10.176655 8.776427 8.093879 2.472472 5.653940 42 H 4.225140 2.510805 2.056108 4.689142 11.860882 43 H 4.009984 3.253718 2.081055 4.494863 11.715881 11 12 13 14 15 11 C 0.000000 12 C 2.087462 0.000000 13 C 3.467979 2.522982 0.000000 14 C 4.265008 3.234233 1.550904 0.000000 15 C 3.971595 3.618062 2.530202 1.560431 0.000000 16 C 4.002687 3.692283 3.520664 2.558537 1.396131 17 C 4.348701 4.612352 4.642327 3.830194 2.399574 18 C 4.700055 5.373329 5.025661 4.363800 2.805979 19 C 4.638173 5.290584 4.369732 3.850286 2.417868 20 C 4.272570 4.486676 3.130148 2.580343 1.394487 21 C 5.617435 4.626228 2.490605 1.477016 2.480124 22 C 6.768276 5.485244 3.508256 2.567644 3.708130 23 C 8.743357 7.113504 5.516323 4.729422 5.960940 24 C 8.945457 7.553609 5.586515 4.790431 5.882274 25 C 10.300702 8.972287 6.902373 6.157150 7.164833 26 C 11.395362 9.921895 7.997899 7.284658 8.371930 27 C 12.661415 11.246118 9.238209 8.547809 9.577283 28 C 12.942840 11.707197 9.525485 8.844314 9.743021 29 C 11.995667 10.920414 8.631169 7.946636 8.732243 30 C 10.655483 9.553875 7.292853 6.573562 7.396475 31 C 14.310932 13.109828 10.894540 10.235452 11.096998 32 H 1.081386 3.130951 4.455209 5.214628 4.711368 33 H 3.148504 1.080156 2.848756 3.354668 4.041074 34 H 4.214178 3.476760 3.752135 2.774812 2.171096 35 H 5.413326 6.287114 6.088090 5.451189 3.892388 36 H 5.901983 5.251081 2.937499 2.194522 2.702006 37 H 9.567296 7.824522 6.416538 5.676317 6.927522 38 H 11.353306 9.737119 8.017411 7.318112 8.493590 39 H 13.519947 12.019201 10.105094 9.430742 10.506328 40 H 12.399222 11.476132 9.106108 8.449306 9.109847 41 H 9.966365 9.030771 6.687433 5.971197 6.661233 42 H 3.761311 3.344244 1.088277 2.184181 2.840778 43 H 4.132172 2.786136 1.092737 2.156858 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388252 0.000000 18 C 2.435152 1.396256 0.000000 19 C 2.784845 2.382374 1.380249 0.000000 20 C 2.395996 2.731568 2.384818 1.369258 0.000000 21 C 3.617850 4.776053 5.094793 4.359544 3.052441 22 C 4.639024 5.856048 6.295497 5.645274 4.385821 23 C 6.642042 7.908625 8.526234 8.007357 6.782480 24 C 6.752267 7.920304 8.319160 7.636145 6.439534 25 C 8.074547 9.172589 9.463148 8.710390 7.569953 26 C 9.200622 10.342241 10.725732 10.033083 8.878189 27 C 10.440956 11.532144 11.832923 11.090408 9.978054 28 C 10.691573 11.687206 11.825699 10.991749 9.952494 29 C 9.744754 10.670852 10.697370 9.802069 8.808507 30 C 8.407355 9.378225 9.465813 8.596266 7.548103 31 C 12.055607 13.012470 13.095224 12.236523 11.239813 32 H 4.640615 4.687040 4.859111 4.891221 4.800250 33 H 4.056502 5.136294 6.054583 6.014304 5.108471 34 H 1.083180 2.136613 3.404195 3.866813 3.393326 35 H 3.402957 2.142868 1.089131 2.176201 3.389957 36 H 3.991491 4.932992 4.949275 3.988910 2.740838 37 H 7.512426 8.791783 9.486551 9.029778 7.814315 38 H 9.226217 10.430388 10.945250 10.340885 9.151810 39 H 11.322581 12.441310 12.801831 12.096987 10.971279 40 H 10.164644 10.996461 10.889256 9.933130 9.025554 41 H 7.733510 8.629576 8.605973 7.674443 6.671126 42 H 4.039242 4.979084 5.063026 4.155317 2.934088 43 H 4.375009 5.592855 6.075250 5.439762 4.164887 21 22 23 24 25 21 C 0.000000 22 C 1.380030 0.000000 23 C 3.794751 2.431537 0.000000 24 C 3.530383 2.226075 1.403073 0.000000 25 C 4.806731 3.603211 2.544194 1.465319 0.000000 26 C 6.021677 4.726158 3.002892 2.502125 1.402810 27 C 7.223175 5.984844 4.386919 3.770985 2.422817 28 C 7.426915 6.336321 5.207192 4.263504 2.798327 29 C 6.485314 5.554337 4.963228 3.754623 2.422850 30 C 5.119153 4.171497 3.792608 2.478327 1.403433 31 C 8.803313 7.745782 6.605809 5.688085 4.222923 32 H 6.533335 7.740249 9.779436 9.931965 11.266663 33 H 4.652111 5.262574 6.572642 7.190728 8.629939 34 H 3.915385 4.709171 6.420711 6.752098 8.133942 35 H 6.147252 7.325690 9.531261 9.296668 10.396756 36 H 1.084972 2.084976 4.462333 3.870752 4.928855 37 H 4.841923 3.495280 1.081576 2.236713 2.928160 38 H 6.195092 4.833822 2.688988 2.737115 2.166069 39 H 8.155998 6.872309 5.039016 4.647282 3.406717 40 H 6.972517 6.200064 5.911696 4.624631 3.407438 41 H 4.494321 3.786146 4.071960 2.670162 2.149287 42 H 2.684033 3.809445 5.953905 5.780943 6.968932 43 H 2.784449 3.413828 5.048864 5.266769 6.580352 26 27 28 29 30 26 C 0.000000 27 C 1.384637 0.000000 28 C 2.411781 1.403422 0.000000 29 C 2.792051 2.430806 1.404116 0.000000 30 C 2.418438 2.791796 2.411561 1.383817 0.000000 31 C 3.713359 2.448850 1.424596 2.450663 3.713830 32 H 12.395271 13.644082 13.874308 12.881098 11.555324 33 H 9.464190 10.816706 11.394910 10.719075 9.353835 34 H 9.146588 10.438894 10.826549 9.991941 8.636522 35 H 11.664327 12.738025 12.682445 11.530664 10.340204 36 H 6.255365 7.331537 7.328926 6.237923 4.936921 37 H 2.860748 4.191260 5.247294 5.291150 4.308747 38 H 1.084989 2.130448 3.388677 3.876964 3.408393 39 H 2.147280 1.084306 2.158873 3.412467 3.876082 40 H 3.876597 3.412275 2.159198 1.084569 2.147369 41 H 3.397203 3.876089 3.398578 2.145834 1.084375 42 H 8.147200 9.300870 9.439910 8.447836 7.164102 43 H 7.555124 8.812722 9.209209 8.433389 7.112112 31 32 33 34 35 31 C 0.000000 32 H 15.228089 0.000000 33 H 12.808032 4.164094 0.000000 34 H 12.215907 4.936340 3.589844 0.000000 35 H 13.918888 5.388410 6.997025 4.274132 0.000000 36 H 8.643683 6.717236 5.448354 4.528017 5.948773 37 H 6.572462 10.621039 7.175997 7.185559 10.483658 38 H 4.577235 12.385430 9.174156 9.046941 11.908434 39 H 2.671280 14.523061 11.523109 11.253295 13.712763 40 H 2.673207 13.232542 11.361659 10.510732 11.668031 41 H 4.593478 10.818014 8.942738 8.075993 9.458878 42 H 10.759795 4.605580 3.834593 4.500139 6.087663 43 H 10.580939 5.162592 2.768237 4.406744 7.145156 36 37 38 39 40 36 H 0.000000 37 H 5.541017 0.000000 38 H 6.602031 2.178491 0.000000 39 H 8.331155 4.630492 2.454379 0.000000 40 H 6.567533 6.318848 4.961478 4.306502 0.000000 41 H 4.131589 4.798979 4.301424 4.960390 2.479967 42 H 2.718843 6.914324 8.296911 10.219325 8.811246 43 H 3.393226 5.856864 7.483465 9.615681 8.994365 41 42 43 41 H 0.000000 42 H 6.458488 0.000000 43 H 6.639522 1.781702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449689 0.0570247 0.0542980 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4465559786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.004476 0.002211 -0.001090 Rot= 1.000000 -0.000033 0.000007 0.000158 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2673 2464. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732323 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000005701 0.000003240 0.000004328 2 9 -0.000000125 -0.000003249 -0.000014996 3 9 -0.000031913 -0.000030166 -0.000026603 4 8 0.000069532 0.000036181 -0.000046072 5 1 -0.000052182 -0.000002885 0.000006058 6 7 0.000010876 0.000004979 0.000000180 7 7 0.000009512 0.000007081 0.000007130 8 7 0.000013657 -0.000007512 -0.000038660 9 7 0.000009830 0.000010377 0.000013955 10 7 0.000010318 -0.000001535 -0.000019504 11 6 -0.000022526 -0.000013167 0.000028650 12 6 -0.000001530 0.000012998 0.000021578 13 6 -0.000046375 0.000003398 -0.000007300 14 6 -0.000019512 -0.000078031 0.000044656 15 6 0.000009332 0.000060792 -0.000033508 16 6 -0.000003423 -0.000008383 -0.000003541 17 6 0.000006715 0.000033880 0.000034409 18 6 0.000006866 -0.000040606 0.000007890 19 6 -0.000022948 0.000004866 -0.000047010 20 6 0.000065059 -0.000009099 0.000088176 21 6 0.000027156 0.000007743 -0.000023164 22 6 -0.000020749 -0.000022095 0.000019215 23 6 -0.000011545 0.000008900 -0.000014781 24 6 0.000004354 0.000011569 0.000010033 25 6 -0.000001471 0.000009662 -0.000011674 26 6 -0.000001814 0.000030447 0.000004563 27 6 -0.000000869 0.000027691 -0.000032031 28 6 0.000010286 0.000003324 -0.000024249 29 6 0.000003328 -0.000029753 0.000009767 30 6 -0.000010371 -0.000026213 -0.000000836 31 6 -0.000028091 0.000013253 0.000039793 32 1 0.000007843 0.000005221 -0.000015878 33 1 -0.000004906 -0.000032290 0.000009817 34 1 -0.000001258 -0.000019750 -0.000009051 35 1 -0.000001338 0.000017208 -0.000016085 36 1 0.000001602 0.000023642 0.000008171 37 1 -0.000006195 -0.000015850 0.000015915 38 1 0.000004936 -0.000028738 -0.000008185 39 1 -0.000004350 -0.000012631 0.000018759 40 1 -0.000005644 0.000024187 0.000004861 41 1 0.000001114 0.000015995 -0.000014169 42 1 0.000001860 0.000029397 0.000007964 43 1 0.000019260 -0.000024074 0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088176 RMS 0.000023819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052501 RMS 0.000013320 Search for a local minimum. Step number 11 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 DE= -3.53D-07 DEPred=-3.58D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.01D-02 DXMaxT set to 3.81D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00576 0.00972 0.01106 0.01186 Eigenvalues --- 0.01358 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01809 0.01827 0.02003 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02158 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02213 0.02237 0.02281 0.02303 0.02314 Eigenvalues --- 0.02365 0.02446 0.02478 0.02482 0.03662 Eigenvalues --- 0.04400 0.05208 0.05501 0.07040 0.07224 Eigenvalues --- 0.08220 0.08566 0.09296 0.12586 0.13737 Eigenvalues --- 0.15802 0.15915 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16087 0.16120 Eigenvalues --- 0.16337 0.17467 0.20684 0.22041 0.22335 Eigenvalues --- 0.22703 0.22991 0.23437 0.23620 0.23667 Eigenvalues --- 0.23978 0.24022 0.24798 0.24919 0.24970 Eigenvalues --- 0.25001 0.25174 0.25445 0.25958 0.26097 Eigenvalues --- 0.26426 0.26584 0.28257 0.32716 0.34185 Eigenvalues --- 0.34304 0.34453 0.34836 0.34989 0.35052 Eigenvalues --- 0.35141 0.35169 0.35256 0.35411 0.35466 Eigenvalues --- 0.35602 0.36134 0.36196 0.37291 0.38139 Eigenvalues --- 0.40149 0.41299 0.41448 0.42121 0.42287 Eigenvalues --- 0.43411 0.44122 0.44832 0.45151 0.45738 Eigenvalues --- 0.46021 0.46541 0.46702 0.46961 0.48533 Eigenvalues --- 0.48728 0.49316 0.50922 0.51258 0.52622 Eigenvalues --- 0.53198 0.53799 0.54751 0.55989 0.57461 Eigenvalues --- 0.58747 0.65656 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.56064465D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27054 0.04936 -0.19236 -0.07098 -0.03483 RFO-DIIS coefs: -0.01404 -0.00809 0.00040 Iteration 1 RMS(Cart)= 0.00161058 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37610 -0.00000 0.00004 -0.00004 0.00000 3.37610 R2 3.19193 0.00000 -0.00004 -0.00001 -0.00005 3.19188 R3 2.55261 0.00001 -0.00005 0.00005 -0.00000 2.55261 R4 2.59567 -0.00005 0.00003 -0.00006 -0.00003 2.59564 R5 1.82735 0.00005 -0.00007 0.00009 0.00002 1.82737 R6 2.67676 -0.00003 0.00018 -0.00014 0.00004 2.67680 R7 2.57147 0.00000 0.00003 -0.00001 0.00002 2.57149 R8 2.49910 0.00000 -0.00002 0.00003 0.00002 2.49912 R9 2.57352 -0.00001 0.00002 -0.00001 0.00001 2.57354 R10 2.50387 -0.00001 -0.00001 -0.00000 -0.00001 2.50386 R11 2.55154 -0.00001 0.00001 -0.00003 -0.00002 2.55152 R12 2.72703 -0.00000 -0.00002 0.00002 0.00000 2.72703 R13 2.54023 0.00000 -0.00001 0.00001 0.00001 2.54023 R14 2.53737 -0.00002 0.00003 -0.00005 -0.00002 2.53736 R15 2.20886 -0.00002 0.00001 -0.00002 -0.00000 2.20885 R16 2.04352 0.00002 -0.00004 0.00006 0.00002 2.04354 R17 2.04120 0.00003 -0.00005 0.00009 0.00003 2.04123 R18 2.93078 -0.00002 -0.00003 -0.00004 -0.00008 2.93071 R19 2.05655 0.00003 -0.00005 0.00009 0.00004 2.05658 R20 2.06497 0.00002 -0.00005 0.00007 0.00002 2.06499 R21 2.94879 0.00001 -0.00015 0.00008 -0.00008 2.94871 R22 2.79116 0.00001 0.00002 0.00002 0.00004 2.79120 R23 2.63831 0.00002 -0.00004 0.00004 0.00001 2.63831 R24 2.63520 -0.00003 0.00010 -0.00007 0.00002 2.63522 R25 2.62342 -0.00000 0.00002 -0.00002 0.00000 2.62342 R26 2.04691 0.00002 -0.00003 0.00006 0.00003 2.04694 R27 2.63854 -0.00002 0.00006 -0.00008 -0.00002 2.63852 R28 2.60829 -0.00001 0.00000 0.00002 0.00002 2.60831 R29 2.05816 0.00002 -0.00004 0.00006 0.00003 2.05818 R30 2.58752 0.00004 -0.00009 0.00012 0.00003 2.58755 R31 2.60788 0.00002 -0.00002 0.00003 0.00002 2.60789 R32 2.05030 0.00002 -0.00003 0.00006 0.00003 2.05033 R33 2.65142 0.00001 -0.00003 0.00004 0.00001 2.65143 R34 2.04388 0.00002 -0.00005 0.00007 0.00002 2.04390 R35 2.76905 -0.00002 0.00001 -0.00006 -0.00005 2.76900 R36 2.65093 -0.00001 0.00001 -0.00002 -0.00002 2.65091 R37 2.65210 -0.00001 0.00001 -0.00002 -0.00002 2.65209 R38 2.61658 -0.00000 0.00001 -0.00000 0.00001 2.61659 R39 2.05033 0.00003 -0.00005 0.00009 0.00004 2.05037 R40 2.65208 -0.00000 0.00001 -0.00001 -0.00000 2.65208 R41 2.04904 0.00002 -0.00005 0.00007 0.00002 2.04906 R42 2.65340 -0.00001 0.00003 -0.00003 -0.00001 2.65339 R43 2.69210 0.00003 -0.00004 0.00006 0.00002 2.69212 R44 2.61503 0.00001 -0.00001 0.00003 0.00001 2.61505 R45 2.04954 0.00002 -0.00004 0.00006 0.00002 2.04956 R46 2.04917 0.00002 -0.00004 0.00006 0.00002 2.04919 A1 1.54885 -0.00000 -0.00001 -0.00000 -0.00001 1.54884 A2 1.89617 -0.00001 0.00002 -0.00007 -0.00005 1.89612 A3 1.78268 0.00000 -0.00003 0.00005 0.00002 1.78270 A4 1.77509 -0.00001 -0.00001 -0.00000 -0.00001 1.77507 A5 1.91574 0.00002 -0.00002 0.00006 0.00004 1.91578 A6 2.10579 -0.00000 -0.00001 0.00002 0.00000 2.10580 A7 2.25393 -0.00002 0.00003 -0.00008 -0.00005 2.25388 A8 1.95277 -0.00000 -0.00001 -0.00002 -0.00003 1.95274 A9 2.02157 0.00001 0.00002 -0.00003 -0.00001 2.02156 A10 2.14704 -0.00000 -0.00001 0.00001 -0.00000 2.14704 A11 2.11453 -0.00000 -0.00001 0.00002 0.00001 2.11454 A12 1.92957 -0.00002 0.00003 -0.00007 -0.00004 1.92953 A13 2.21876 0.00000 0.00005 -0.00001 0.00004 2.21881 A14 2.13484 0.00002 -0.00009 0.00008 -0.00000 2.13484 A15 1.94367 -0.00001 -0.00004 -0.00001 -0.00005 1.94362 A16 1.88166 0.00001 -0.00001 0.00005 0.00004 1.88170 A17 1.91163 -0.00001 0.00009 -0.00015 -0.00006 1.91157 A18 1.92822 -0.00001 0.00006 -0.00005 0.00001 1.92823 A19 1.88659 0.00001 -0.00004 0.00009 0.00005 1.88663 A20 1.91208 0.00000 -0.00006 0.00007 0.00000 1.91208 A21 1.81912 -0.00000 -0.00006 0.00002 -0.00003 1.81909 A22 1.94309 -0.00001 0.00003 -0.00008 -0.00005 1.94304 A23 1.95862 0.00004 -0.00021 0.00039 0.00018 1.95881 A24 1.89932 -0.00001 0.00019 -0.00023 -0.00004 1.89928 A25 1.93134 -0.00002 0.00010 -0.00016 -0.00006 1.93128 A26 1.91017 -0.00000 -0.00003 0.00003 -0.00000 1.91016 A27 2.09001 -0.00000 0.00013 -0.00010 0.00003 2.09004 A28 2.12185 -0.00002 -0.00004 0.00004 -0.00001 2.12184 A29 2.06503 0.00002 -0.00009 0.00006 -0.00003 2.06500 A30 2.07760 -0.00001 0.00007 -0.00007 0.00001 2.07761 A31 2.12480 0.00001 -0.00002 0.00006 0.00004 2.12485 A32 2.07943 -0.00000 -0.00005 -0.00000 -0.00005 2.07938 A33 2.06659 0.00000 -0.00001 0.00000 -0.00001 2.06659 A34 2.08700 -0.00001 0.00006 -0.00005 0.00001 2.08701 A35 2.12895 0.00001 -0.00005 0.00006 0.00001 2.12896 A36 2.06289 -0.00000 0.00000 0.00003 0.00003 2.06292 A37 2.07005 0.00001 -0.00007 0.00005 -0.00002 2.07004 A38 2.14956 -0.00001 0.00006 -0.00007 -0.00001 2.14956 A39 2.09974 0.00000 0.00000 -0.00005 -0.00005 2.09970 A40 2.05450 0.00000 -0.00006 0.00002 -0.00003 2.05447 A41 2.09680 0.00002 0.00001 -0.00001 -0.00000 2.09680 A42 2.13021 -0.00002 0.00005 -0.00001 0.00004 2.13025 A43 2.23306 0.00005 -0.00003 0.00018 0.00015 2.23321 A44 2.04278 -0.00002 -0.00000 -0.00005 -0.00006 2.04273 A45 2.00710 -0.00003 0.00003 -0.00013 -0.00010 2.00699 A46 1.96743 0.00000 -0.00000 0.00002 0.00002 1.96745 A47 2.18601 0.00003 -0.00003 0.00009 0.00007 2.18608 A48 2.12829 -0.00003 0.00003 -0.00012 -0.00009 2.12820 A49 1.95269 -0.00000 0.00002 -0.00001 0.00001 1.95270 A50 2.09815 0.00000 0.00005 0.00001 0.00005 2.09820 A51 2.23230 -0.00000 -0.00007 0.00001 -0.00006 2.23224 A52 2.00286 0.00001 0.00000 0.00001 0.00001 2.00287 A53 2.09905 -0.00001 0.00006 -0.00004 0.00003 2.09908 A54 2.18126 0.00000 -0.00007 0.00003 -0.00004 2.18122 A55 2.11987 -0.00001 -0.00004 -0.00003 -0.00007 2.11981 A56 2.08567 0.00001 0.00001 0.00002 0.00003 2.08570 A57 2.07764 0.00000 0.00003 0.00001 0.00004 2.07768 A58 2.10709 -0.00000 -0.00001 -0.00002 -0.00003 2.10706 A59 2.10381 -0.00000 -0.00000 -0.00001 -0.00001 2.10379 A60 2.07227 0.00001 0.00001 0.00003 0.00004 2.07232 A61 2.09043 0.00001 -0.00002 0.00003 0.00001 2.09044 A62 2.10075 -0.00000 -0.00000 -0.00001 -0.00001 2.10074 A63 2.09200 -0.00000 0.00002 -0.00002 0.00000 2.09200 A64 2.09355 -0.00001 0.00003 -0.00002 0.00001 2.09356 A65 2.09396 0.00000 -0.00003 0.00002 -0.00001 2.09394 A66 2.09568 0.00000 -0.00000 0.00000 0.00000 2.09568 A67 2.09027 0.00000 -0.00002 0.00001 -0.00001 2.09025 A68 2.09115 -0.00000 0.00002 -0.00002 0.00000 2.09116 A69 2.10176 0.00000 0.00000 0.00001 0.00001 2.10177 A70 2.10739 -0.00000 -0.00000 -0.00001 -0.00001 2.10738 A71 2.07631 0.00000 0.00000 0.00002 0.00003 2.07634 A72 2.09949 -0.00000 -0.00000 -0.00002 -0.00002 2.09947 A73 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 A74 3.14152 0.00001 -0.00002 0.00063 0.00061 3.14213 D1 -0.01471 0.00000 0.00016 -0.00004 0.00012 -0.01460 D2 3.06970 -0.00000 0.00018 -0.00026 -0.00007 3.06963 D3 0.00546 -0.00000 -0.00022 0.00010 -0.00012 0.00534 D4 3.13789 -0.00000 -0.00031 0.00001 -0.00030 3.13759 D5 -2.98155 0.00000 0.00084 -0.00030 0.00054 -2.98101 D6 -0.93685 -0.00001 0.00104 -0.00060 0.00044 -0.93641 D7 1.21102 0.00000 0.00087 -0.00033 0.00053 1.21155 D8 0.00312 0.00001 0.00006 0.00013 0.00019 0.00331 D9 3.13445 -0.00000 0.00004 -0.00009 -0.00005 3.13441 D10 -0.01166 -0.00000 -0.00003 -0.00007 -0.00010 -0.01176 D11 3.13388 -0.00000 0.00003 -0.00013 -0.00010 3.13378 D12 -0.01332 0.00000 0.00003 0.00008 0.00011 -0.01321 D13 -3.03336 0.00001 0.00005 0.00012 0.00017 -3.03319 D14 0.00633 -0.00001 -0.00006 -0.00013 -0.00019 0.00614 D15 -3.12522 0.00000 -0.00004 0.00008 0.00004 -3.12517 D16 0.01662 0.00000 -0.00000 -0.00000 -0.00001 0.01662 D17 -3.12869 0.00000 -0.00006 0.00005 -0.00001 -3.12870 D18 3.02331 -0.00000 -0.00002 -0.00004 -0.00006 3.02325 D19 -0.12201 -0.00000 -0.00008 0.00001 -0.00007 -0.12207 D20 1.72666 -0.00000 -0.00001 -0.00008 -0.00009 1.72657 D21 -0.39129 0.00000 -0.00006 -0.00005 -0.00010 -0.39139 D22 -2.47068 -0.00000 -0.00003 -0.00008 -0.00010 -2.47078 D23 -1.26726 -0.00000 0.00001 -0.00004 -0.00003 -1.26729 D24 2.89797 0.00000 -0.00004 -0.00001 -0.00004 2.89793 D25 0.81858 0.00000 -0.00001 -0.00004 -0.00004 0.81854 D26 0.02007 -0.00000 -0.00005 -0.00003 -0.00008 0.02000 D27 -3.06649 0.00000 -0.00007 0.00017 0.00010 -3.06639 D28 -0.01620 0.00000 -0.00012 0.00011 -0.00002 -0.01622 D29 3.13106 0.00000 0.00005 0.00012 0.00017 3.13123 D30 1.18797 -0.00002 0.00007 -0.00024 -0.00017 1.18780 D31 -0.88680 -0.00001 -0.00002 -0.00005 -0.00007 -0.88687 D32 -2.98627 0.00001 -0.00016 0.00016 -0.00000 -2.98627 D33 -3.00464 -0.00002 0.00008 -0.00022 -0.00014 -3.00478 D34 1.20378 -0.00000 -0.00001 -0.00003 -0.00004 1.20374 D35 -0.89569 0.00002 -0.00015 0.00018 0.00003 -0.89566 D36 -0.91269 -0.00001 0.00001 -0.00011 -0.00010 -0.91278 D37 -2.98745 0.00001 -0.00008 0.00008 0.00000 -2.98745 D38 1.19626 0.00002 -0.00022 0.00029 0.00007 1.19633 D39 -0.08396 0.00001 0.00000 0.00002 0.00003 -0.08393 D40 -3.10307 0.00001 0.00001 0.00004 0.00004 -3.10302 D41 1.91136 0.00000 0.00006 -0.00013 -0.00007 1.91129 D42 -1.10775 -0.00000 0.00006 -0.00011 -0.00005 -1.10780 D43 -2.25933 -0.00003 0.00028 -0.00045 -0.00017 -2.25949 D44 1.00475 -0.00003 0.00028 -0.00043 -0.00015 1.00460 D45 0.20850 0.00000 -0.00008 0.00014 0.00006 0.20855 D46 -2.95857 0.00000 -0.00015 0.00007 -0.00008 -2.95865 D47 -1.81541 -0.00001 0.00005 -0.00003 0.00002 -1.81539 D48 1.30071 -0.00001 -0.00001 -0.00010 -0.00011 1.30059 D49 2.37480 0.00001 -0.00022 0.00033 0.00011 2.37491 D50 -0.79227 0.00001 -0.00029 0.00027 -0.00002 -0.79229 D51 -3.04075 0.00000 -0.00013 0.00009 -0.00004 -3.04078 D52 0.04459 -0.00000 -0.00001 -0.00001 -0.00002 0.04457 D53 -0.01767 0.00000 -0.00013 0.00008 -0.00005 -0.01772 D54 3.06766 -0.00000 -0.00001 -0.00002 -0.00003 3.06763 D55 -0.01043 -0.00001 0.00025 -0.00023 0.00003 -0.01040 D56 3.06923 -0.00000 0.00025 -0.00022 0.00003 3.06926 D57 -3.03123 -0.00001 0.00024 -0.00020 0.00004 -3.03119 D58 0.04843 -0.00000 0.00023 -0.00019 0.00004 0.04847 D59 -3.13958 -0.00001 0.00008 -0.00024 -0.00017 -3.13974 D60 -0.03645 0.00000 -0.00008 0.00011 0.00003 -0.03642 D61 0.05679 -0.00000 -0.00004 -0.00015 -0.00019 0.05660 D62 -3.12327 0.00000 -0.00019 0.00020 0.00001 -3.12326 D63 -3.12016 0.00000 0.00003 0.00017 0.00020 -3.11996 D64 0.05965 0.00000 0.00014 0.00004 0.00018 0.05983 D65 0.06034 -0.00000 0.00019 -0.00018 0.00001 0.06034 D66 -3.04303 -0.00001 0.00030 -0.00032 -0.00002 -3.04305 D67 -0.02949 0.00000 -0.00009 0.00007 -0.00002 -0.02950 D68 3.07202 0.00000 -0.00020 0.00022 0.00001 3.07203 D69 3.05367 0.00000 -0.00013 0.00013 -0.00001 3.05367 D70 -0.02451 0.00000 -0.00012 0.00011 -0.00001 -0.02452 D71 0.03386 0.00001 -0.00022 0.00024 0.00002 0.03388 D72 3.11330 0.00000 -0.00019 0.00001 -0.00018 3.11312 D73 -3.08269 0.00001 -0.00015 0.00030 0.00015 -3.08254 D74 -0.00326 0.00000 -0.00012 0.00007 -0.00005 -0.00331 D75 0.00476 0.00000 0.00025 -0.00014 0.00011 0.00487 D76 3.14038 -0.00000 0.00007 -0.00015 -0.00009 3.14029 D77 -3.12680 0.00000 0.00034 -0.00004 0.00030 -3.12650 D78 0.00881 -0.00000 0.00016 -0.00006 0.00011 0.00892 D79 -3.08991 0.00001 0.00239 0.00020 0.00259 -3.08732 D80 0.04875 0.00001 0.00232 0.00024 0.00256 0.05131 D81 0.05797 0.00001 0.00258 0.00022 0.00279 0.06076 D82 -3.08655 0.00001 0.00251 0.00026 0.00277 -3.08379 D83 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14029 D84 0.00405 0.00000 0.00017 0.00002 0.00019 0.00424 D85 0.00162 -0.00000 0.00005 -0.00003 0.00002 0.00164 D86 -3.13463 0.00000 0.00024 -0.00002 0.00022 -3.13441 D87 -3.14045 0.00000 0.00001 -0.00000 0.00001 -3.14044 D88 0.00152 -0.00000 0.00004 -0.00003 0.00001 0.00153 D89 -0.00171 0.00000 -0.00006 0.00004 -0.00002 -0.00173 D90 3.14026 0.00000 -0.00003 0.00001 -0.00002 3.14024 D91 -0.00062 0.00000 -0.00002 0.00001 -0.00001 -0.00062 D92 -3.14028 0.00000 0.00004 0.00002 0.00006 -3.14022 D93 3.13573 -0.00000 -0.00021 0.00000 -0.00020 3.13553 D94 -0.00394 -0.00000 -0.00015 0.00001 -0.00014 -0.00408 D95 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D96 -3.14057 -0.00000 0.00003 -0.00002 0.00002 -3.14056 D97 3.13935 -0.00000 -0.00006 -0.00001 -0.00007 3.13928 D98 -0.00090 -0.00000 -0.00002 -0.00002 -0.00005 -0.00094 D99 0.00024 0.00000 -0.00001 0.00001 0.00000 0.00024 D100 -3.14129 -0.00000 -0.00003 -0.00001 -0.00004 -3.14133 D101 3.14048 0.00000 -0.00004 0.00002 -0.00002 3.14047 D102 -0.00104 -0.00000 -0.00006 0.00000 -0.00006 -0.00110 D103 0.00079 -0.00000 0.00004 -0.00003 0.00001 0.00080 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14087 0.00000 0.00006 -0.00001 0.00005 -3.14082 D106 0.00034 0.00000 0.00003 0.00002 0.00005 0.00039 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009491 0.000006 NO RMS Displacement 0.001611 0.000004 NO Predicted change in Energy=-1.228148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176472 5.357279 7.775313 2 9 0 0.039059 7.366929 1.070892 3 9 0 2.828872 10.167474 4.824777 4 8 0 2.569943 5.935460 5.052357 5 1 0 1.620473 5.752239 5.046846 6 7 0 4.946520 6.169046 1.651865 7 7 0 4.798988 8.215458 2.636079 8 7 0 4.641633 7.222852 3.555116 9 7 0 1.772891 7.738209 8.786570 10 7 0 0.083051 9.097506 16.079555 11 6 0 4.981714 7.523080 1.521267 12 6 0 4.720841 6.020241 2.946421 13 6 0 4.279868 7.532127 4.917455 14 6 0 2.760326 7.335201 5.157026 15 6 0 1.972634 8.099590 4.047943 16 6 0 1.291135 7.382333 3.062909 17 6 0 0.696984 8.073401 2.015695 18 6 0 0.723626 9.467345 1.940146 19 6 0 1.426006 10.159507 2.905904 20 6 0 2.045676 9.486726 3.924865 21 6 0 2.370446 7.854554 6.483640 22 6 0 2.086669 7.135385 7.626781 23 6 0 1.806787 5.512928 9.416066 24 6 0 1.626365 6.854144 9.786486 25 6 0 1.295650 7.315215 11.137457 26 6 0 1.200077 6.420285 12.213478 27 6 0 0.888073 6.872732 13.484373 28 6 0 0.665176 8.241183 13.701743 29 6 0 0.759505 9.145468 12.631741 30 6 0 1.072084 8.681747 11.365950 31 6 0 0.345142 8.711528 15.007829 32 1 0 5.156603 8.019585 0.576643 33 1 0 4.611784 5.091264 3.486683 34 1 0 1.257662 6.299662 3.066663 35 1 0 0.161579 9.957358 1.146278 36 1 0 2.317116 8.932477 6.595142 37 1 0 1.726501 4.634320 10.041712 38 1 0 1.374669 5.359673 12.065612 39 1 0 0.816964 6.175958 14.312135 40 1 0 0.587050 10.202578 12.802300 41 1 0 1.147528 9.372605 10.533534 42 1 0 4.565341 8.564208 5.111624 43 1 0 4.819519 6.869139 5.598127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318230 0.000000 3 F 5.680604 5.451400 0.000000 4 O 2.811334 4.930167 4.246031 0.000000 5 H 2.812412 4.573435 4.582994 0.967002 0.000000 6 N 6.769693 5.084844 5.526231 4.155241 4.770976 7 N 6.438827 5.082001 3.533004 4.000679 4.688518 8 N 5.231390 5.232191 3.683604 2.861995 3.676325 9 N 2.618081 7.916800 4.765735 4.222505 4.237080 10 N 9.345167 15.108170 11.634191 11.738069 11.630785 11 C 7.188405 4.965588 4.747707 4.561335 5.183003 12 C 5.498321 5.220179 4.930244 3.011398 3.754450 13 C 4.161921 5.727809 3.009822 2.343371 3.202674 14 C 3.332940 4.909460 2.852518 1.416501 1.953758 15 C 4.631966 3.624685 2.369125 2.459489 2.575244 16 C 5.204942 2.352884 3.636732 2.772489 2.588760 17 C 6.537538 1.350785 4.101345 4.159337 3.927913 18 C 7.283720 2.374022 3.639140 5.056576 4.925234 19 C 6.880097 3.617925 2.377009 4.874262 4.903617 20 C 5.647600 4.082305 1.373555 3.762657 3.922503 21 C 2.818232 5.913627 2.882980 2.402352 2.654536 22 C 1.786557 6.872118 4.194717 2.881151 2.964202 23 C 1.689072 8.729497 6.617355 4.450044 4.379734 24 C 2.566718 8.873786 6.086274 4.913888 4.866047 25 C 3.989157 10.144823 7.094793 6.368359 6.296344 26 C 4.666973 11.242834 8.443180 7.307067 7.209967 27 C 6.045654 12.452292 9.466289 8.649049 8.543054 28 C 6.761914 12.676543 9.337703 9.151850 9.056195 29 C 6.320053 11.719022 8.140974 8.427864 8.353796 30 C 5.016417 10.429962 6.934020 7.046072 6.986689 31 C 8.180101 14.004994 10.582214 10.572025 10.469243 32 H 8.233462 5.182615 5.298905 5.573725 6.134149 33 H 4.939014 5.650179 5.544112 2.707973 3.437868 34 H 4.889139 2.570440 4.529860 2.407842 2.086247 35 H 8.316527 2.594419 4.548621 6.101912 5.918262 36 H 3.767576 6.177202 2.218400 3.380269 3.605058 37 H 2.421097 9.528391 7.684232 5.224751 5.119538 38 H 4.364580 11.255968 8.812454 7.137643 7.034032 39 H 6.726703 13.317435 10.487608 9.427314 9.309712 40 H 7.160571 12.081686 8.286608 9.066519 9.001141 41 H 4.978890 9.736171 6.004052 6.624238 6.590483 42 H 4.804823 6.184515 2.380771 3.300825 4.072298 43 H 3.743201 6.602761 3.929346 2.496039 3.432968 6 7 8 9 10 6 N 0.000000 7 N 2.275576 0.000000 8 N 2.196777 1.361857 0.000000 9 N 7.964811 6.871213 5.988605 0.000000 10 N 15.504434 14.273932 13.459442 7.608606 0.000000 11 C 1.360773 1.324984 2.083826 7.945279 15.440838 12 C 1.322478 2.218422 1.350206 6.763813 14.263867 13 C 3.600902 2.437438 1.443084 4.614917 12.027310 14 C 4.292495 3.359489 2.473470 3.782993 11.383109 15 C 4.279275 3.161496 2.852210 4.756583 12.219904 16 C 4.101823 3.630608 3.390213 5.754914 13.184626 17 C 4.670920 4.151083 4.318971 6.864014 14.114457 18 C 5.366071 4.319736 4.795483 7.138935 14.158744 19 C 5.467213 3.902453 4.402917 6.369086 13.284445 20 C 4.958672 3.295120 3.464222 5.173771 12.318275 21 C 5.729149 4.564185 3.759467 2.382037 9.942772 22 C 6.694190 5.781897 4.807697 1.344234 8.905830 23 C 8.400669 7.888293 6.731339 2.312853 7.760320 24 C 8.812766 7.940216 6.932371 1.342710 6.856910 25 C 10.228344 9.238898 8.288307 2.435847 5.391780 26 C 11.209220 10.387558 9.351772 3.716010 4.833407 27 C 12.528943 11.609636 10.620826 4.858117 3.511788 28 C 12.954660 11.812619 10.945467 5.063490 2.593483 29 C 12.122205 10.821072 10.057459 4.218135 3.513875 30 C 10.755853 9.503572 8.710866 2.834536 4.834161 31 C 14.353351 13.158382 12.322363 6.456770 1.168875 32 H 2.150519 2.099412 3.125904 8.884345 16.347573 33 H 2.154117 3.243325 2.132895 6.569204 13.969246 34 H 3.953022 4.049279 3.541486 5.920491 13.361998 35 H 6.123935 5.172937 5.775024 8.117575 14.958218 36 H 6.243901 4.727365 4.191414 2.554373 9.745378 37 H 9.116657 8.781123 7.567987 3.348382 7.686125 38 H 11.038991 10.430607 9.304463 4.070397 5.634840 39 H 13.316745 12.503853 11.464621 5.821193 3.492542 40 H 12.633549 11.182178 10.527527 4.858541 3.495082 41 H 10.177385 8.777354 8.094969 2.472693 5.653950 42 H 4.225166 2.510884 2.056155 4.688847 11.860475 43 H 4.009893 3.253725 2.081021 4.494819 11.715805 11 12 13 14 15 11 C 0.000000 12 C 2.087496 0.000000 13 C 3.467962 2.522941 0.000000 14 C 4.264810 3.234117 1.550864 0.000000 15 C 3.971274 3.617967 2.530097 1.560389 0.000000 16 C 4.002105 3.692120 3.520554 2.558529 1.396134 17 C 4.348129 4.612282 4.642224 3.830180 2.399584 18 C 4.699675 5.373345 5.025564 4.363772 2.805991 19 C 4.637999 5.290662 4.369667 3.850281 2.417915 20 C 4.272412 4.486689 3.130064 2.580311 1.394500 21 C 5.617271 4.626119 2.490539 1.477037 2.480103 22 C 6.768227 5.485269 3.508272 2.567768 3.708204 23 C 8.743496 7.113747 5.516412 4.729624 5.961130 24 C 8.945372 7.553653 5.586430 4.790531 5.882339 25 C 10.300553 8.972289 6.902249 6.157210 7.164828 26 C 11.394749 9.921399 7.997078 7.284570 8.372148 27 C 12.660835 11.245679 9.237486 8.547744 9.577456 28 C 12.942649 11.707175 9.525359 8.844357 9.742963 29 C 11.995909 10.920836 8.631688 7.946806 8.731960 30 C 10.655773 9.554346 7.293463 6.573743 7.396156 31 C 14.310750 13.109819 10.894435 10.235513 11.096950 32 H 1.081397 3.130992 4.455213 5.214444 4.711049 33 H 3.148561 1.080174 2.848699 3.354578 4.041058 34 H 4.213498 3.476513 3.752082 2.774879 2.171137 35 H 5.412950 6.287151 6.088006 5.451173 3.892413 36 H 5.901753 5.250921 2.937347 2.194517 2.701960 37 H 9.567619 7.824961 6.416773 5.676593 6.927766 38 H 11.352282 9.736163 8.015977 7.317877 8.493982 39 H 13.519104 12.018484 10.104004 9.430616 10.506644 40 H 12.399778 11.476869 9.107085 8.449568 9.109400 41 H 9.967080 9.031677 6.688741 5.971514 6.660649 42 H 3.761379 3.344256 1.088296 2.184170 2.840672 43 H 4.132158 2.786020 1.092745 2.156863 3.467251 16 17 18 19 20 16 C 0.000000 17 C 1.388253 0.000000 18 C 2.435146 1.396243 0.000000 19 C 2.784876 2.382390 1.380259 0.000000 20 C 2.395990 2.731554 2.384807 1.369273 0.000000 21 C 3.617914 4.776076 5.094747 4.359468 3.052341 22 C 4.639266 5.856226 6.295534 5.645217 4.385735 23 C 6.642528 7.909057 8.526432 8.007366 6.782436 24 C 6.752618 7.920577 8.319183 7.635966 6.439325 25 C 8.074828 9.172775 9.463055 8.710078 7.569643 26 C 9.201453 10.343146 10.726273 10.033133 8.878018 27 C 10.441698 11.532940 11.833353 11.090368 9.977836 28 C 10.691783 11.687296 11.825483 10.991313 9.952110 29 C 9.744425 10.670224 10.696500 9.801245 8.807973 30 C 8.406958 9.377530 9.464903 8.595430 7.547558 31 C 12.055819 13.012554 13.094994 12.236074 11.239433 32 H 4.639984 4.686359 4.858645 4.891020 4.800099 33 H 4.056513 5.136400 6.054720 6.014447 5.108522 34 H 1.083195 2.136597 3.404181 3.866858 3.393354 35 H 3.402958 2.142857 1.089144 2.176218 3.389965 36 H 3.991522 4.932968 4.949170 3.988753 2.740666 37 H 7.512976 8.792277 9.486794 9.029825 7.814316 38 H 9.227502 10.431894 10.946319 10.341243 9.151753 39 H 11.323659 12.442553 12.802658 12.097177 10.971158 40 H 10.163919 10.995287 10.887866 9.931987 9.024904 41 H 7.732531 8.628123 8.604359 7.673168 6.670397 42 H 4.039120 4.978941 5.062875 4.155190 2.933965 43 H 4.374950 5.592795 6.075182 5.439717 4.164825 21 22 23 24 25 21 C 0.000000 22 C 1.380039 0.000000 23 C 3.794740 2.431511 0.000000 24 C 3.530336 2.226051 1.403077 0.000000 25 C 4.806672 3.603179 2.544148 1.465292 0.000000 26 C 6.021456 4.726013 3.002816 2.502048 1.402802 27 C 7.222996 5.984731 4.386824 3.770913 2.422792 28 C 7.426873 6.336292 5.207079 4.263449 2.798298 29 C 6.485425 5.554406 4.963136 3.754609 2.422842 30 C 5.119272 4.171571 3.792526 2.478319 1.403425 31 C 8.803299 7.745774 6.605699 5.688043 4.222906 32 H 6.533185 7.740203 9.779570 9.931870 11.266494 33 H 4.652002 5.262608 6.572929 7.190827 8.630009 34 H 3.915572 4.709603 6.421480 6.752733 8.134526 35 H 6.147219 7.325737 9.531478 9.296705 10.396668 36 H 1.084986 2.084929 4.462216 3.870567 4.928647 37 H 4.841948 3.495274 1.081587 2.236691 2.928052 38 H 6.194709 4.833562 2.688923 2.737008 2.166070 39 H 8.155754 6.872162 5.038933 4.647210 3.406703 40 H 6.972746 6.200204 5.911612 4.624642 3.407445 41 H 4.494624 3.786337 4.071912 2.670207 2.149306 42 H 2.683952 3.809379 5.953835 5.780678 6.968611 43 H 2.784445 3.413911 5.049012 5.266765 6.580336 26 27 28 29 30 26 C 0.000000 27 C 1.384641 0.000000 28 C 2.411788 1.403421 0.000000 29 C 2.792073 2.430810 1.404113 0.000000 30 C 2.418449 2.791793 2.411555 1.383824 0.000000 31 C 3.713369 2.448849 1.424608 2.450673 3.713841 32 H 12.394667 13.643501 13.874086 12.881284 11.555557 33 H 9.463772 10.816351 11.394961 10.719548 9.354352 34 H 9.147791 10.440004 10.827070 9.991871 8.636372 35 H 11.665002 12.738575 12.682214 11.529638 10.339145 36 H 6.254965 7.331182 7.328750 6.237953 4.936961 37 H 2.860657 4.191105 5.247065 5.290915 4.308542 38 H 1.085009 2.130494 3.388717 3.877006 3.408410 39 H 2.147285 1.084316 2.158882 3.412479 3.876089 40 H 3.876629 3.412288 2.159206 1.084579 2.147390 41 H 3.397229 3.876097 3.398577 2.145839 1.084386 42 H 8.146026 9.299802 9.439586 8.448338 7.164723 43 H 7.554118 8.811876 9.209216 8.434282 7.113129 31 32 33 34 35 31 C 0.000000 32 H 15.227872 0.000000 33 H 12.808097 4.164159 0.000000 34 H 12.216433 4.935592 3.589815 0.000000 35 H 13.918635 5.387922 6.997191 4.274110 0.000000 36 H 8.643542 6.717022 5.448205 4.528169 5.948684 37 H 6.572221 10.621354 7.176494 7.186409 10.483914 38 H 4.577281 12.384448 9.173275 9.048666 11.909750 39 H 2.671277 14.522230 11.522483 11.254783 13.713800 40 H 2.673221 13.233025 11.362426 10.510238 11.666363 41 H 4.593492 10.818642 8.943660 8.075225 9.456987 42 H 10.759492 4.605677 3.834570 4.500085 6.087525 43 H 10.580971 5.162601 2.768065 4.406748 7.145100 36 37 38 39 40 36 H 0.000000 37 H 5.540923 0.000000 38 H 6.601453 2.178553 0.000000 39 H 8.330717 4.630379 2.454429 0.000000 40 H 6.567732 6.318598 4.961530 4.306522 0.000000 41 H 4.131898 4.798796 4.301451 4.960408 2.479978 42 H 2.718632 6.914391 8.295022 10.217802 8.812353 43 H 3.393143 5.857186 7.481567 9.614306 8.995872 41 42 43 41 H 0.000000 42 H 6.460036 0.000000 43 H 6.641468 1.781727 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3449826 0.0570263 0.0542965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4509945600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.002509 0.001290 -0.000592 Rot= 1.000000 -0.000021 0.000006 0.000094 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2883 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1998 761. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732334 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001635 0.000011663 -0.000030117 2 9 -0.000008777 -0.000003103 -0.000011406 3 9 -0.000024717 -0.000016981 -0.000023706 4 8 0.000046500 0.000048843 -0.000006072 5 1 -0.000040462 -0.000006265 0.000019537 6 7 -0.000008556 0.000001469 -0.000006384 7 7 -0.000012538 0.000001642 0.000011531 8 7 0.000020111 0.000009059 -0.000023217 9 7 -0.000000943 0.000002892 0.000014664 10 7 -0.000012066 -0.000003985 -0.000020686 11 6 0.000010240 -0.000027173 0.000027648 12 6 0.000006361 0.000015269 0.000006104 13 6 -0.000016910 0.000010474 -0.000005707 14 6 -0.000022950 -0.000090657 0.000043501 15 6 -0.000006306 0.000079273 -0.000045685 16 6 -0.000008713 -0.000017908 -0.000001797 17 6 0.000022760 0.000028070 0.000029362 18 6 0.000003004 -0.000026643 0.000002536 19 6 -0.000023505 -0.000004993 -0.000039611 20 6 0.000053706 -0.000018842 0.000075535 21 6 0.000024589 -0.000004669 -0.000018130 22 6 -0.000001310 -0.000015500 0.000002755 23 6 -0.000006426 0.000004618 0.000005954 24 6 0.000000018 0.000008175 -0.000003259 25 6 -0.000002250 0.000004913 -0.000008268 26 6 -0.000003010 0.000025166 0.000012899 27 6 -0.000002476 0.000016920 -0.000028068 28 6 -0.000010791 0.000002441 -0.000018244 29 6 0.000000484 -0.000026183 0.000004646 30 6 -0.000004124 -0.000012666 0.000002126 31 6 0.000016816 0.000016626 0.000038425 32 1 0.000005063 0.000001554 -0.000009759 33 1 -0.000002125 -0.000021247 0.000000959 34 1 0.000001654 -0.000008820 -0.000009091 35 1 0.000004054 0.000014177 -0.000010365 36 1 -0.000000857 0.000012375 0.000002951 37 1 -0.000002241 -0.000009152 0.000010575 38 1 0.000001818 -0.000018305 -0.000006263 39 1 -0.000005062 -0.000007806 0.000014189 40 1 -0.000004832 0.000017647 0.000003005 41 1 0.000001180 0.000009746 -0.000009956 42 1 0.000001057 0.000017147 0.000004064 43 1 0.000014169 -0.000019261 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090657 RMS 0.000021144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044557 RMS 0.000010218 Search for a local minimum. Step number 12 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 DE= -1.08D-07 DEPred=-1.23D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 5.57D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00577 0.00975 0.01113 0.01186 Eigenvalues --- 0.01354 0.01527 0.01577 0.01681 0.01774 Eigenvalues --- 0.01801 0.01826 0.01999 0.02028 0.02049 Eigenvalues --- 0.02062 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02212 Eigenvalues --- 0.02233 0.02274 0.02279 0.02309 0.02359 Eigenvalues --- 0.02372 0.02446 0.02478 0.02482 0.03630 Eigenvalues --- 0.04967 0.05204 0.05506 0.07080 0.07191 Eigenvalues --- 0.08286 0.08555 0.09297 0.12582 0.13814 Eigenvalues --- 0.15801 0.15923 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16106 0.16180 Eigenvalues --- 0.16399 0.17417 0.20861 0.22049 0.22619 Eigenvalues --- 0.22964 0.23270 0.23464 0.23660 0.23878 Eigenvalues --- 0.23958 0.23970 0.24742 0.24927 0.24967 Eigenvalues --- 0.25010 0.25095 0.25398 0.25743 0.26102 Eigenvalues --- 0.26522 0.27628 0.29993 0.32898 0.34178 Eigenvalues --- 0.34344 0.34757 0.34871 0.34981 0.35060 Eigenvalues --- 0.35141 0.35191 0.35350 0.35439 0.35601 Eigenvalues --- 0.35727 0.36120 0.36772 0.37613 0.38482 Eigenvalues --- 0.40461 0.41426 0.41674 0.42111 0.42290 Eigenvalues --- 0.43421 0.44165 0.44954 0.45175 0.45717 Eigenvalues --- 0.45877 0.46577 0.46719 0.46828 0.48576 Eigenvalues --- 0.48885 0.50013 0.50946 0.51405 0.52153 Eigenvalues --- 0.53231 0.53801 0.54798 0.55762 0.56173 Eigenvalues --- 0.59041 0.66329 1.22627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.41700968D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.16537 0.11681 -0.24857 -0.06218 0.02045 RFO-DIIS coefs: 0.01155 -0.00273 -0.00069 0.00000 Iteration 1 RMS(Cart)= 0.00104159 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37610 -0.00001 -0.00003 -0.00001 -0.00004 3.37606 R2 3.19188 0.00002 -0.00008 0.00007 -0.00001 3.19188 R3 2.55261 0.00001 0.00001 0.00001 0.00002 2.55263 R4 2.59564 -0.00004 0.00004 -0.00012 -0.00008 2.59557 R5 1.82737 0.00004 -0.00003 0.00007 0.00004 1.82741 R6 2.67680 -0.00004 0.00003 -0.00006 -0.00003 2.67677 R7 2.57149 -0.00001 0.00001 -0.00001 -0.00000 2.57149 R8 2.49912 -0.00001 0.00005 -0.00003 0.00001 2.49913 R9 2.57354 -0.00002 0.00003 -0.00004 -0.00001 2.57353 R10 2.50386 0.00000 0.00000 -0.00001 -0.00000 2.50385 R11 2.55152 0.00000 -0.00003 0.00002 -0.00001 2.55151 R12 2.72703 0.00000 0.00003 -0.00002 0.00002 2.72705 R13 2.54023 0.00000 0.00002 -0.00001 0.00001 2.54024 R14 2.53736 -0.00001 -0.00000 -0.00001 -0.00001 2.53734 R15 2.20885 -0.00002 0.00001 -0.00001 -0.00001 2.20884 R16 2.04354 0.00001 0.00001 0.00002 0.00002 2.04357 R17 2.04123 0.00002 -0.00000 0.00004 0.00004 2.04127 R18 2.93071 0.00001 0.00000 -0.00002 -0.00002 2.93069 R19 2.05658 0.00002 -0.00001 0.00006 0.00005 2.05663 R20 2.06499 0.00002 -0.00001 0.00004 0.00003 2.06502 R21 2.94871 0.00004 -0.00010 0.00015 0.00006 2.94877 R22 2.79120 -0.00002 -0.00000 -0.00004 -0.00004 2.79115 R23 2.63831 0.00002 -0.00001 0.00003 0.00002 2.63833 R24 2.63522 -0.00003 0.00003 -0.00006 -0.00002 2.63520 R25 2.62342 -0.00000 0.00000 -0.00001 -0.00000 2.62341 R26 2.04694 0.00001 0.00001 0.00002 0.00002 2.04696 R27 2.63852 -0.00002 -0.00002 -0.00002 -0.00004 2.63848 R28 2.60831 -0.00001 0.00005 -0.00006 -0.00000 2.60831 R29 2.05818 0.00001 0.00000 0.00003 0.00003 2.05821 R30 2.58755 0.00003 0.00001 0.00005 0.00005 2.58760 R31 2.60789 -0.00001 -0.00001 0.00001 -0.00000 2.60789 R32 2.05033 0.00001 0.00000 0.00003 0.00003 2.05036 R33 2.65143 0.00001 0.00002 -0.00001 0.00001 2.65144 R34 2.04390 0.00001 -0.00000 0.00003 0.00003 2.04393 R35 2.76900 -0.00001 -0.00002 -0.00002 -0.00004 2.76896 R36 2.65091 -0.00000 -0.00000 -0.00001 -0.00001 2.65090 R37 2.65209 -0.00001 -0.00002 0.00000 -0.00002 2.65207 R38 2.61659 -0.00001 0.00002 -0.00003 -0.00000 2.61659 R39 2.05037 0.00002 -0.00000 0.00005 0.00005 2.05042 R40 2.65208 -0.00000 -0.00001 0.00000 -0.00001 2.65208 R41 2.04906 0.00002 -0.00001 0.00004 0.00003 2.04909 R42 2.65339 -0.00001 0.00001 -0.00002 -0.00002 2.65337 R43 2.69212 0.00002 0.00000 0.00003 0.00003 2.69215 R44 2.61505 0.00001 0.00002 -0.00000 0.00002 2.61506 R45 2.04956 0.00002 -0.00001 0.00004 0.00003 2.04959 R46 2.04919 0.00001 0.00000 0.00002 0.00003 2.04922 A1 1.54884 -0.00001 0.00001 -0.00002 -0.00002 1.54882 A2 1.89612 -0.00001 -0.00001 -0.00002 -0.00003 1.89609 A3 1.78270 -0.00001 0.00004 -0.00005 -0.00001 1.78269 A4 1.77507 -0.00001 0.00008 -0.00010 -0.00003 1.77505 A5 1.91578 0.00001 -0.00004 0.00007 0.00003 1.91581 A6 2.10580 -0.00000 0.00006 -0.00005 0.00001 2.10581 A7 2.25388 -0.00001 -0.00001 -0.00003 -0.00005 2.25383 A8 1.95274 -0.00001 -0.00002 -0.00002 -0.00004 1.95270 A9 2.02156 0.00001 -0.00008 0.00010 0.00002 2.02158 A10 2.14704 -0.00001 0.00003 -0.00005 -0.00002 2.14702 A11 2.11454 -0.00000 0.00005 -0.00005 0.00000 2.11454 A12 1.92953 -0.00000 0.00000 -0.00002 -0.00002 1.92952 A13 2.21881 -0.00001 0.00005 -0.00006 -0.00001 2.21880 A14 2.13484 0.00001 -0.00006 0.00008 0.00002 2.13486 A15 1.94362 0.00001 0.00001 0.00001 0.00002 1.94364 A16 1.88170 0.00000 -0.00002 0.00005 0.00002 1.88172 A17 1.91157 -0.00001 0.00002 -0.00011 -0.00009 1.91148 A18 1.92823 -0.00001 0.00003 -0.00004 -0.00001 1.92822 A19 1.88663 0.00000 -0.00001 0.00004 0.00004 1.88667 A20 1.91208 0.00000 -0.00004 0.00005 0.00001 1.91210 A21 1.81909 0.00001 -0.00001 0.00006 0.00005 1.81914 A22 1.94304 0.00001 -0.00004 0.00009 0.00005 1.94309 A23 1.95881 -0.00001 -0.00008 0.00010 0.00003 1.95883 A24 1.89928 -0.00001 0.00010 -0.00019 -0.00008 1.89920 A25 1.93128 -0.00001 0.00001 -0.00010 -0.00009 1.93119 A26 1.91016 0.00001 0.00002 0.00002 0.00003 1.91020 A27 2.09004 -0.00001 0.00003 -0.00003 -0.00000 2.09004 A28 2.12184 -0.00000 0.00005 -0.00007 -0.00002 2.12182 A29 2.06500 0.00001 -0.00007 0.00008 0.00002 2.06501 A30 2.07761 -0.00001 0.00003 -0.00004 -0.00001 2.07760 A31 2.12485 0.00001 0.00001 0.00005 0.00005 2.12490 A32 2.07938 -0.00000 -0.00003 -0.00002 -0.00005 2.07934 A33 2.06659 0.00000 -0.00001 0.00001 -0.00000 2.06658 A34 2.08701 -0.00001 0.00002 -0.00003 -0.00001 2.08700 A35 2.12896 0.00001 -0.00001 0.00003 0.00002 2.12897 A36 2.06292 -0.00001 0.00006 -0.00006 -0.00000 2.06291 A37 2.07004 0.00001 -0.00007 0.00010 0.00003 2.07007 A38 2.14956 -0.00001 0.00001 -0.00004 -0.00003 2.14953 A39 2.09970 0.00001 -0.00011 0.00012 0.00001 2.09971 A40 2.05447 0.00001 -0.00005 0.00006 0.00001 2.05448 A41 2.09680 0.00001 -0.00005 0.00006 0.00001 2.09681 A42 2.13025 -0.00002 0.00010 -0.00013 -0.00003 2.13022 A43 2.23321 -0.00003 -0.00001 -0.00003 -0.00004 2.23318 A44 2.04273 0.00002 -0.00000 0.00004 0.00004 2.04277 A45 2.00699 0.00001 0.00001 -0.00001 -0.00000 2.00699 A46 1.96745 0.00001 0.00001 0.00004 0.00004 1.96749 A47 2.18608 -0.00002 -0.00002 -0.00003 -0.00004 2.18603 A48 2.12820 0.00001 0.00001 -0.00001 0.00000 2.12820 A49 1.95270 -0.00000 0.00002 -0.00002 0.00000 1.95270 A50 2.09820 0.00000 0.00002 0.00001 0.00004 2.09824 A51 2.23224 -0.00000 -0.00004 0.00000 -0.00004 2.23220 A52 2.00287 0.00000 -0.00001 0.00002 0.00001 2.00288 A53 2.09908 -0.00001 0.00005 -0.00004 0.00001 2.09908 A54 2.18122 0.00000 -0.00003 0.00001 -0.00002 2.18120 A55 2.11981 -0.00000 -0.00003 -0.00001 -0.00004 2.11976 A56 2.08570 0.00000 0.00001 0.00002 0.00003 2.08573 A57 2.07768 -0.00000 0.00002 -0.00001 0.00002 2.07769 A58 2.10706 0.00000 -0.00002 0.00000 -0.00002 2.10705 A59 2.10379 -0.00000 -0.00000 -0.00002 -0.00002 2.10377 A60 2.07232 0.00000 0.00002 0.00002 0.00004 2.07235 A61 2.09044 0.00000 -0.00001 0.00002 0.00001 2.09045 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09200 -0.00000 0.00001 -0.00001 -0.00001 2.09200 A64 2.09356 -0.00001 0.00002 -0.00002 -0.00000 2.09356 A65 2.09394 0.00000 -0.00002 0.00001 -0.00000 2.09394 A66 2.09568 0.00000 -0.00000 0.00001 0.00001 2.09568 A67 2.09025 0.00000 -0.00001 0.00001 -0.00000 2.09025 A68 2.09116 -0.00000 0.00001 -0.00001 -0.00001 2.09115 A69 2.10177 -0.00000 0.00001 0.00000 0.00001 2.10178 A70 2.10738 -0.00000 -0.00000 -0.00000 -0.00001 2.10737 A71 2.07634 0.00000 0.00002 0.00001 0.00002 2.07637 A72 2.09947 0.00000 -0.00001 -0.00000 -0.00001 2.09945 A73 3.14159 0.00000 0.00003 -0.00002 0.00001 3.14160 A74 3.14213 -0.00002 0.00002 -0.00074 -0.00072 3.14141 D1 -0.01460 -0.00000 -0.00006 0.00006 0.00000 -0.01459 D2 3.06963 -0.00000 -0.00000 0.00000 0.00000 3.06963 D3 0.00534 0.00000 0.00005 -0.00006 -0.00001 0.00532 D4 3.13759 0.00000 -0.00018 0.00003 -0.00015 3.13745 D5 -2.98101 -0.00001 0.00039 -0.00063 -0.00024 -2.98125 D6 -0.93641 -0.00002 0.00049 -0.00077 -0.00028 -0.93669 D7 1.21155 -0.00001 0.00042 -0.00061 -0.00018 1.21137 D8 0.00331 -0.00001 -0.00003 -0.00004 -0.00007 0.00323 D9 3.13441 -0.00000 -0.00001 -0.00003 -0.00003 3.13437 D10 -0.01176 0.00000 0.00001 0.00005 0.00006 -0.01171 D11 3.13378 0.00000 0.00003 -0.00004 -0.00002 3.13376 D12 -0.01321 -0.00000 -0.00003 0.00001 -0.00002 -0.01323 D13 -3.03319 -0.00000 -0.00003 0.00007 0.00004 -3.03315 D14 0.00614 0.00001 0.00004 0.00002 0.00006 0.00620 D15 -3.12517 0.00000 0.00001 0.00001 0.00002 -3.12515 D16 0.01662 -0.00000 0.00001 -0.00003 -0.00002 0.01659 D17 -3.12870 0.00000 -0.00000 0.00005 0.00005 -3.12866 D18 3.02325 -0.00000 0.00002 -0.00011 -0.00009 3.02316 D19 -0.12207 0.00000 0.00001 -0.00003 -0.00002 -0.12209 D20 1.72657 -0.00000 -0.00000 -0.00008 -0.00009 1.72649 D21 -0.39139 -0.00000 -0.00003 -0.00007 -0.00011 -0.39150 D22 -2.47078 0.00000 0.00001 -0.00010 -0.00008 -2.47087 D23 -1.26729 -0.00000 -0.00001 -0.00001 -0.00002 -1.26731 D24 2.89793 0.00000 -0.00004 0.00000 -0.00004 2.89789 D25 0.81854 0.00000 0.00001 -0.00002 -0.00001 0.81852 D26 0.02000 0.00000 0.00004 -0.00004 0.00001 0.02000 D27 -3.06639 0.00000 -0.00001 0.00002 0.00001 -3.06638 D28 -0.01622 0.00000 -0.00000 -0.00001 -0.00002 -0.01624 D29 3.13123 0.00000 0.00006 0.00006 0.00012 3.13135 D30 1.18780 0.00000 -0.00004 -0.00007 -0.00011 1.18769 D31 -0.88687 -0.00001 -0.00004 -0.00012 -0.00016 -0.88703 D32 -2.98627 -0.00000 -0.00013 0.00003 -0.00010 -2.98637 D33 -3.00478 0.00000 -0.00004 -0.00003 -0.00008 -3.00485 D34 1.20374 -0.00000 -0.00004 -0.00008 -0.00013 1.20362 D35 -0.89566 -0.00000 -0.00013 0.00007 -0.00006 -0.89572 D36 -0.91278 0.00001 -0.00007 0.00003 -0.00004 -0.91283 D37 -2.98745 0.00000 -0.00007 -0.00002 -0.00009 -2.98754 D38 1.19633 0.00000 -0.00016 0.00014 -0.00003 1.19631 D39 -0.08393 -0.00001 0.00005 -0.00013 -0.00009 -0.08402 D40 -3.10302 -0.00001 -0.00003 -0.00001 -0.00004 -3.10306 D41 1.91129 0.00000 0.00008 -0.00012 -0.00004 1.91124 D42 -1.10780 0.00000 0.00000 0.00000 0.00000 -1.10780 D43 -2.25949 -0.00001 0.00016 -0.00034 -0.00018 -2.25968 D44 1.00460 -0.00001 0.00009 -0.00022 -0.00013 1.00447 D45 0.20855 -0.00001 -0.00008 -0.00016 -0.00024 0.20831 D46 -2.95865 -0.00000 -0.00016 -0.00001 -0.00018 -2.95883 D47 -1.81539 -0.00001 -0.00003 -0.00023 -0.00026 -1.81565 D48 1.30059 -0.00001 -0.00011 -0.00009 -0.00020 1.30039 D49 2.37491 0.00000 -0.00017 0.00005 -0.00013 2.37478 D50 -0.79229 0.00001 -0.00026 0.00019 -0.00007 -0.79236 D51 -3.04078 0.00000 -0.00009 0.00013 0.00004 -3.04074 D52 0.04457 -0.00000 0.00002 -0.00002 -0.00000 0.04457 D53 -0.01772 0.00000 -0.00001 0.00000 -0.00001 -0.01773 D54 3.06763 -0.00000 0.00010 -0.00015 -0.00005 3.06758 D55 -0.01040 -0.00000 0.00006 -0.00008 -0.00002 -0.01042 D56 3.06926 -0.00000 0.00015 -0.00022 -0.00007 3.06919 D57 -3.03119 -0.00000 -0.00002 0.00005 0.00003 -3.03116 D58 0.04847 -0.00000 0.00007 -0.00009 -0.00002 0.04845 D59 -3.13974 -0.00000 -0.00005 -0.00001 -0.00006 -3.13981 D60 -0.03642 0.00000 -0.00004 0.00008 0.00004 -0.03639 D61 0.05660 0.00000 -0.00016 0.00013 -0.00003 0.05658 D62 -3.12326 0.00000 -0.00015 0.00022 0.00007 -3.12319 D63 -3.11996 -0.00000 0.00006 0.00001 0.00007 -3.11989 D64 0.05983 -0.00000 0.00011 -0.00010 0.00001 0.05984 D65 0.06034 -0.00000 0.00005 -0.00008 -0.00004 0.06031 D66 -3.04305 -0.00000 0.00010 -0.00020 -0.00009 -3.04314 D67 -0.02950 0.00000 0.00001 -0.00000 0.00001 -0.02950 D68 3.07203 0.00000 -0.00006 0.00012 0.00006 3.07210 D69 3.05367 0.00000 0.00002 -0.00005 -0.00003 3.05364 D70 -0.02452 0.00000 -0.00007 0.00009 0.00002 -0.02450 D71 0.03388 -0.00000 -0.00017 0.00017 -0.00000 0.03388 D72 3.11312 0.00000 -0.00012 0.00011 -0.00000 3.11311 D73 -3.08254 -0.00000 -0.00009 0.00003 -0.00006 -3.08260 D74 -0.00331 -0.00000 -0.00003 -0.00003 -0.00006 -0.00337 D75 0.00487 -0.00000 -0.00004 0.00006 0.00002 0.00489 D76 3.14029 -0.00000 -0.00010 -0.00002 -0.00012 3.14016 D77 -3.12650 -0.00000 0.00022 -0.00005 0.00017 -3.12633 D78 0.00892 -0.00000 0.00015 -0.00013 0.00002 0.00894 D79 -3.08732 0.00000 0.00176 0.00006 0.00182 -3.08550 D80 0.05131 0.00001 0.00172 0.00010 0.00181 0.05313 D81 0.06076 0.00001 0.00183 0.00015 0.00197 0.06274 D82 -3.08379 0.00001 0.00178 0.00018 0.00197 -3.08182 D83 3.14029 0.00000 -0.00002 0.00002 0.00000 3.14029 D84 0.00424 0.00000 0.00012 0.00001 0.00013 0.00437 D85 0.00164 -0.00000 0.00003 -0.00002 0.00001 0.00165 D86 -3.13441 0.00000 0.00016 -0.00002 0.00014 -3.13428 D87 -3.14044 -0.00000 0.00001 -0.00001 -0.00000 -3.14044 D88 0.00153 -0.00000 0.00003 -0.00003 -0.00000 0.00153 D89 -0.00173 0.00000 -0.00003 0.00002 -0.00001 -0.00174 D90 3.14024 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D92 -3.14022 0.00000 0.00003 0.00002 0.00005 -3.14018 D93 3.13553 -0.00000 -0.00014 -0.00001 -0.00015 3.13538 D94 -0.00408 0.00000 -0.00010 0.00002 -0.00008 -0.00415 D95 -0.00033 0.00000 0.00000 0.00003 0.00004 -0.00029 D96 -3.14056 0.00000 0.00002 0.00005 0.00008 -3.14048 D97 3.13928 0.00000 -0.00004 0.00001 -0.00003 3.13925 D98 -0.00094 0.00000 -0.00002 0.00002 0.00001 -0.00094 D99 0.00024 -0.00000 -0.00001 -0.00003 -0.00004 0.00020 D100 -3.14133 -0.00000 -0.00003 -0.00002 -0.00004 -3.14137 D101 3.14047 -0.00000 -0.00003 -0.00005 -0.00008 3.14039 D102 -0.00110 -0.00000 -0.00005 -0.00003 -0.00009 -0.00119 D103 0.00080 0.00000 0.00002 -0.00000 0.00002 0.00083 D104 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14082 -0.00000 0.00004 -0.00001 0.00003 -3.14079 D106 0.00039 0.00000 0.00002 0.00001 0.00003 0.00042 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006303 0.000006 NO RMS Displacement 0.001042 0.000004 NO Predicted change in Energy=-6.790220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175722 5.357386 7.775090 2 9 0 0.039285 7.367703 1.070704 3 9 0 2.829362 10.167466 4.824942 4 8 0 2.569627 5.935522 5.052407 5 1 0 1.620096 5.752492 5.047161 6 7 0 4.946207 6.168342 1.652008 7 7 0 4.798939 8.214922 2.635941 8 7 0 4.641563 7.222454 3.555115 9 7 0 1.773102 7.738385 8.786618 10 7 0 0.082714 9.097157 16.079593 11 6 0 4.981561 7.522355 1.521232 12 6 0 4.720626 6.019744 2.946611 13 6 0 4.279832 7.531918 4.917429 14 6 0 2.760280 7.335210 5.157056 15 6 0 1.972750 8.099828 4.047973 16 6 0 1.291171 7.382748 3.062848 17 6 0 0.697228 8.073998 2.015640 18 6 0 0.724175 9.467919 1.940137 19 6 0 1.426624 10.159896 2.905975 20 6 0 2.046089 9.486944 3.924988 21 6 0 2.370647 7.854663 6.483679 22 6 0 2.086609 7.135523 7.626771 23 6 0 1.806141 5.513011 9.415866 24 6 0 1.626271 6.854266 9.786434 25 6 0 1.295636 7.315283 11.137421 26 6 0 1.201886 6.420506 12.213723 27 6 0 0.889927 6.872871 13.484657 28 6 0 0.665264 8.241068 13.701785 29 6 0 0.757747 9.145188 12.631493 30 6 0 1.070300 8.681558 11.365653 31 6 0 0.345358 8.711330 15.007953 32 1 0 5.156459 8.018701 0.576511 33 1 0 4.611484 5.090835 3.487011 34 1 0 1.257488 6.300071 3.066472 35 1 0 0.162344 9.958114 1.146207 36 1 0 2.317694 8.932613 6.595253 37 1 0 1.725380 4.634373 10.041432 38 1 0 1.378004 5.360096 12.066038 39 1 0 0.820272 6.176219 14.312668 40 1 0 0.583885 10.202114 12.801863 41 1 0 1.144345 9.372318 10.533011 42 1 0 4.565445 8.564001 5.111522 43 1 0 4.819459 6.868887 5.598105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318096 0.000000 3 F 5.680448 5.451376 0.000000 4 O 2.811122 4.930287 4.246005 0.000000 5 H 2.811837 4.573846 4.582980 0.967025 0.000000 6 N 6.769444 5.084708 5.526440 4.155123 4.771059 7 N 6.438760 5.081540 3.533184 4.000600 4.688559 8 N 5.231351 5.232050 3.683698 2.861991 3.676445 9 N 2.618100 7.916998 4.765605 4.222452 4.236829 10 N 9.345124 15.108264 11.634294 11.737952 11.630344 11 C 7.188224 4.965176 4.747955 4.561212 5.183052 12 C 5.498133 5.220246 4.930376 3.011356 3.754600 13 C 4.161982 5.727696 3.009740 2.343395 3.202715 14 C 3.332806 4.909495 2.852499 1.416484 1.953738 15 C 4.631801 3.624696 2.369091 2.459546 2.575408 16 C 5.204781 2.352888 3.636710 2.772590 2.589097 17 C 6.537369 1.350794 4.101315 4.159437 3.928256 18 C 7.283553 2.374004 3.639132 5.056654 4.925512 19 C 6.879937 3.617910 2.377008 4.874316 4.903806 20 C 5.647419 4.082325 1.373515 3.762681 3.922611 21 C 2.818178 5.913770 2.882861 2.402340 2.654437 22 C 1.786536 6.872224 4.194592 2.881087 2.963917 23 C 1.689069 8.729455 6.617213 4.449854 4.379218 24 C 2.566720 8.873899 6.086142 4.913759 4.865661 25 C 3.989133 10.144947 7.094692 6.368218 6.295940 26 C 4.666909 11.243473 8.442894 7.306872 7.209768 27 C 6.045587 12.452899 9.466067 8.648865 8.542818 28 C 6.761865 12.676704 9.337701 9.151715 9.055785 29 C 6.320027 11.718680 8.141183 8.427776 8.353210 30 C 5.016395 10.429534 6.934199 7.045976 6.986061 31 C 8.180065 14.005210 10.582264 10.571915 10.468861 32 H 8.233282 5.182035 5.299221 5.573596 6.134189 33 H 4.938786 5.650457 5.544205 2.707977 3.438061 34 H 4.889058 2.570398 4.529873 2.408016 2.086733 35 H 8.316398 2.594431 4.548616 6.102020 5.918592 36 H 3.767548 6.177437 2.218258 3.380296 3.605052 37 H 2.421128 9.528272 7.684117 5.224569 5.118987 38 H 4.364470 11.256999 8.811964 7.137374 7.034005 39 H 6.726638 13.318378 10.487299 9.427122 9.309613 40 H 7.160571 12.081000 8.287016 9.066480 9.000460 41 H 4.978910 9.735240 6.004465 6.624200 6.589692 42 H 4.804971 6.184291 2.380591 3.300861 4.072322 43 H 3.743427 6.602745 3.929236 2.496137 3.433046 6 7 8 9 10 6 N 0.000000 7 N 2.275588 0.000000 8 N 2.196765 1.361853 0.000000 9 N 7.964690 6.871215 5.988562 0.000000 10 N 15.504410 14.274204 13.459575 7.608624 0.000000 11 C 1.360773 1.324982 2.083800 7.945232 15.441003 12 C 1.322484 2.218436 1.350200 6.763675 14.263797 13 C 3.600884 2.437448 1.443092 4.614861 12.027455 14 C 4.292460 3.359471 2.473490 3.782961 11.383129 15 C 4.279337 3.161396 2.852237 4.756601 12.219933 16 C 4.101772 3.630316 3.390154 5.755022 13.184658 17 C 4.670929 4.150743 4.318899 6.864131 14.114505 18 C 5.366170 4.319473 4.795435 7.139036 14.158854 19 C 5.467394 3.902351 4.402928 6.369123 13.284567 20 C 4.958855 3.295128 3.464276 5.173725 12.318328 21 C 5.729068 4.564151 3.759419 2.382039 9.942836 22 C 6.694067 5.781887 4.807674 1.344237 8.905829 23 C 8.400414 7.888253 6.731285 2.312863 7.760256 24 C 8.812568 7.940199 6.932307 1.342705 6.856893 25 C 10.228157 9.238921 8.288257 2.435830 5.391782 26 C 11.208628 10.387137 9.351255 3.715930 4.833421 27 C 12.528422 11.609312 10.620395 4.858054 3.511799 28 C 12.954527 11.812741 10.945475 5.063483 2.593496 29 C 12.122454 10.821630 10.057910 4.218187 3.513883 30 C 10.756106 9.504124 8.711338 2.834595 4.834178 31 C 14.353252 13.158551 12.322402 6.456785 1.168870 32 H 2.150518 2.099423 3.125894 8.884342 16.347828 33 H 2.154135 3.243359 2.132919 6.569000 13.969019 34 H 3.952810 4.048936 3.541401 5.920699 13.362077 35 H 6.124014 5.172624 5.774952 8.117735 14.958395 36 H 6.243872 4.727347 4.191354 2.554377 9.745507 37 H 9.116426 8.781138 7.567997 3.348391 7.685973 38 H 11.037996 10.429744 9.303494 4.070253 5.634894 39 H 13.315994 12.503282 11.463935 5.821123 3.492549 40 H 12.634098 11.183093 10.528317 4.858641 3.495084 41 H 10.178007 8.778345 8.095893 2.472845 5.653967 42 H 4.225209 2.510951 2.056196 4.688832 11.860763 43 H 4.009801 3.253713 2.080977 4.494767 11.715952 11 12 13 14 15 11 C 0.000000 12 C 2.087494 0.000000 13 C 3.467949 2.522914 0.000000 14 C 4.264777 3.234111 1.550855 0.000000 15 C 3.971251 3.618089 2.530040 1.560419 0.000000 16 C 4.001880 3.692215 3.520485 2.558564 1.396147 17 C 4.347903 4.612418 4.642121 3.830208 2.399584 18 C 4.699578 5.373502 5.025442 4.363799 2.805992 19 C 4.638072 5.290837 4.369555 3.850306 2.417911 20 C 4.272546 4.486853 3.129964 2.580315 1.394488 21 C 5.617221 4.626032 2.490439 1.477015 2.480139 22 C 6.768160 5.485154 3.508261 2.567723 3.708186 23 C 8.743340 7.113526 5.516436 4.729508 5.961010 24 C 8.945271 7.553452 5.586395 4.790451 5.882296 25 C 10.300486 8.972087 6.902222 6.157138 7.164794 26 C 11.394269 9.920761 7.996555 7.284354 8.372205 27 C 12.660444 11.245110 9.237056 8.547568 9.577522 28 C 12.942675 11.707007 9.525382 8.844324 9.742974 29 C 11.996336 10.921069 8.632178 7.946909 8.731885 30 C 10.656188 9.554601 7.293995 6.573840 7.396031 31 C 14.310823 13.109674 10.894483 10.235513 11.097003 32 H 1.081410 3.130999 4.455222 5.214424 4.711012 33 H 3.148576 1.080193 2.848680 3.354582 4.041241 34 H 4.213129 3.476532 3.752073 2.774966 2.171190 35 H 5.412801 6.287300 6.087877 5.451221 3.892434 36 H 5.901754 5.250855 2.937180 2.194537 2.702064 37 H 9.567495 7.824783 6.416884 5.676501 6.927634 38 H 11.351384 9.735102 8.014988 7.317499 8.494069 39 H 13.518478 12.017674 10.103316 9.430383 10.506780 40 H 12.400536 11.477405 9.107923 8.449788 9.109289 41 H 9.967886 9.032331 6.689777 5.971763 6.660421 42 H 3.761431 3.344273 1.088320 2.184175 2.840538 43 H 4.132093 2.785899 1.092762 2.156896 3.467258 16 17 18 19 20 16 C 0.000000 17 C 1.388251 0.000000 18 C 2.435139 1.396224 0.000000 19 C 2.784871 2.382369 1.380257 0.000000 20 C 2.396003 2.731566 2.384838 1.369301 0.000000 21 C 3.618018 4.776172 5.094825 4.359500 3.052308 22 C 4.639314 5.856271 6.295563 5.645204 4.385661 23 C 6.642435 7.908963 8.526340 8.007262 6.782290 24 C 6.752644 7.920613 8.319215 7.635952 6.439238 25 C 8.074857 9.172821 9.463110 8.710091 7.569577 26 C 9.201760 10.343578 10.726672 10.033330 8.877998 27 C 10.441987 11.533352 11.833753 11.090586 9.977844 28 C 10.691840 11.687383 11.825608 10.991409 9.952117 29 C 9.744214 10.669932 10.696278 9.801159 8.807942 30 C 8.406680 9.377157 9.464593 8.595266 7.547471 31 C 12.055920 13.012694 13.095180 12.236231 11.239491 32 H 4.639693 4.686031 4.858482 4.891092 4.800254 33 H 4.056755 5.136692 6.054986 6.014675 5.108704 34 H 1.083207 2.136577 3.404162 3.866861 3.393391 35 H 3.402980 2.142873 1.089160 2.176213 3.390003 36 H 3.991706 4.933152 4.949340 3.988860 2.740688 37 H 7.512838 8.792125 9.486652 9.029695 7.814166 38 H 9.228006 10.432604 10.946944 10.341528 9.151716 39 H 11.324130 12.443216 12.803283 12.097520 10.971209 40 H 10.163537 10.994741 10.887416 9.931797 9.024878 41 H 7.731965 8.627350 8.603672 7.672786 6.670252 42 H 4.038972 4.978724 5.062618 4.154938 2.933742 43 H 4.374974 5.592776 6.075118 5.439635 4.164749 21 22 23 24 25 21 C 0.000000 22 C 1.380036 0.000000 23 C 3.794696 2.431474 0.000000 24 C 3.530309 2.226019 1.403083 0.000000 25 C 4.806652 3.603140 2.544121 1.465272 0.000000 26 C 6.021313 4.725897 3.002778 2.501995 1.402797 27 C 7.222891 5.984636 4.386768 3.770863 2.422776 28 C 7.426890 6.336264 5.207015 4.263417 2.798287 29 C 6.485562 5.554445 4.963073 3.754599 2.422834 30 C 5.119408 4.171612 3.792470 2.478312 1.403415 31 C 8.803347 7.745770 6.605647 5.688029 4.222912 32 H 6.533168 7.740165 9.779432 9.931808 11.266480 33 H 4.651893 5.262448 6.572632 7.190544 8.629704 34 H 3.915760 4.709750 6.421470 6.752853 8.134638 35 H 6.147334 7.325812 9.531435 9.296799 10.396791 36 H 1.085002 2.084936 4.462199 3.870559 4.928656 37 H 4.841925 3.495257 1.081601 2.236688 2.927994 38 H 6.194428 4.833358 2.688884 2.736928 2.166072 39 H 8.155606 6.872051 5.038895 4.647169 3.406703 40 H 6.972983 6.200301 5.911563 4.624658 3.407455 41 H 4.494907 3.786468 4.071884 2.670246 2.149324 42 H 2.683861 3.809417 5.953962 5.780721 6.968674 43 H 2.784363 3.413950 5.049137 5.266760 6.580321 26 27 28 29 30 26 C 0.000000 27 C 1.384640 0.000000 28 C 2.411792 1.403418 0.000000 29 C 2.792075 2.430800 1.404105 0.000000 30 C 2.418449 2.791785 2.411555 1.383832 0.000000 31 C 3.713386 2.448860 1.424626 2.450685 3.713862 32 H 12.394255 13.643184 13.874188 12.881778 11.556023 33 H 9.463027 10.815663 11.394658 10.719637 9.354479 34 H 9.148212 10.440392 10.827191 9.991699 8.636141 35 H 11.665557 12.739131 12.682417 11.529403 10.338813 36 H 6.254831 7.331094 7.328816 6.238174 4.937179 37 H 2.860622 4.191020 5.246930 5.290763 4.308410 38 H 1.085034 2.130537 3.388756 3.877032 3.408421 39 H 2.147295 1.084332 2.158890 3.412482 3.876098 40 H 3.876647 3.412291 2.159209 1.084595 2.147414 41 H 3.397248 3.876103 3.398583 2.145849 1.084400 42 H 8.145511 9.299395 9.439720 8.449041 7.165474 43 H 7.553428 8.811297 9.209226 8.434903 7.113831 31 32 33 34 35 31 C 0.000000 32 H 15.228031 0.000000 33 H 12.807806 4.164182 0.000000 34 H 12.216591 4.935136 3.590041 0.000000 35 H 13.918906 5.387676 6.997472 4.274112 0.000000 36 H 8.643644 6.717073 5.448110 4.528422 5.948890 37 H 6.572089 10.621238 7.176238 7.186344 10.483812 38 H 4.577334 12.383623 9.172110 9.049324 11.910596 39 H 2.671282 14.521682 11.521554 11.255373 13.714638 40 H 2.673231 13.233856 11.362799 10.509877 11.665828 41 H 4.593515 10.819484 8.944175 8.074696 9.456192 42 H 10.759655 4.605754 3.834584 4.500020 6.087247 43 H 10.580993 5.162562 2.767931 4.406853 7.145029 36 37 38 39 40 36 H 0.000000 37 H 5.540925 0.000000 38 H 6.601165 2.178617 0.000000 39 H 8.330574 4.630331 2.454479 0.000000 40 H 6.568084 6.318443 4.961573 4.306534 0.000000 41 H 4.132315 4.798684 4.301476 4.960431 2.479993 42 H 2.718403 6.914619 8.293978 10.217089 8.813489 43 H 3.392949 5.857434 7.480255 9.613370 8.996923 41 42 43 41 H 0.000000 42 H 6.461412 0.000000 43 H 6.642811 1.781768 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450026 0.0570272 0.0542956 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4644322732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.001664 0.000901 -0.000486 Rot= 1.000000 -0.000015 0.000005 0.000061 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2812 1296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2320 1571. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732340 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000442 0.000006586 -0.000018876 2 9 -0.000009281 -0.000002611 -0.000007078 3 9 -0.000013840 -0.000000447 -0.000011236 4 8 0.000018023 0.000048540 -0.000014108 5 1 -0.000019721 -0.000005583 0.000010878 6 7 0.000000613 0.000002296 -0.000000113 7 7 -0.000006399 -0.000004917 0.000011102 8 7 0.000010637 0.000013835 -0.000004894 9 7 -0.000003741 -0.000002813 0.000008901 10 7 0.000012232 0.000001670 -0.000007453 11 6 0.000006639 -0.000022640 0.000006095 12 6 -0.000000404 0.000006263 -0.000001629 13 6 0.000007736 0.000006012 -0.000003077 14 6 -0.000011186 -0.000070450 0.000036468 15 6 -0.000012867 0.000059015 -0.000047229 16 6 -0.000007490 -0.000021615 0.000003061 17 6 0.000023984 0.000013020 0.000020331 18 6 0.000000550 -0.000004905 -0.000002035 19 6 -0.000014547 -0.000011247 -0.000021496 20 6 0.000033091 -0.000018390 0.000041027 21 6 0.000010956 0.000005693 -0.000005723 22 6 0.000002448 -0.000004187 -0.000006293 23 6 -0.000007649 0.000000577 0.000021360 24 6 0.000000906 -0.000000065 -0.000010268 25 6 -0.000002056 0.000000216 -0.000003362 26 6 -0.000007072 0.000012441 0.000013584 27 6 0.000001417 0.000003636 -0.000014918 28 6 0.000008456 0.000007244 -0.000001714 29 6 0.000002734 -0.000012837 0.000000055 30 6 -0.000004002 0.000001617 0.000002376 31 6 -0.000030438 0.000003830 0.000008945 32 1 0.000002987 -0.000001662 -0.000001841 33 1 -0.000000226 -0.000008601 -0.000003958 34 1 0.000004411 -0.000001511 -0.000000526 35 1 0.000007953 0.000007105 -0.000002866 36 1 0.000000413 -0.000000337 -0.000000458 37 1 -0.000000666 -0.000000404 0.000004338 38 1 -0.000002115 -0.000004298 -0.000002972 39 1 -0.000003677 -0.000000728 0.000005850 40 1 -0.000001705 0.000007845 0.000000452 41 1 0.000000119 0.000002512 -0.000003808 42 1 -0.000002467 0.000000114 0.000000810 43 1 0.000005687 -0.000009819 0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070450 RMS 0.000014525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042638 RMS 0.000006818 Search for a local minimum. Step number 13 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.95D-08 DEPred=-6.79D-08 R= 8.76D-01 Trust test= 8.76D-01 RLast= 3.98D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00587 0.00973 0.01111 0.01177 Eigenvalues --- 0.01236 0.01522 0.01580 0.01681 0.01780 Eigenvalues --- 0.01801 0.01826 0.02005 0.02040 0.02049 Eigenvalues --- 0.02117 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02181 0.02192 0.02206 0.02207 0.02213 Eigenvalues --- 0.02231 0.02279 0.02295 0.02316 0.02359 Eigenvalues --- 0.02446 0.02479 0.02482 0.03193 0.03568 Eigenvalues --- 0.05032 0.05227 0.05514 0.06979 0.07279 Eigenvalues --- 0.08347 0.08547 0.09306 0.12622 0.13599 Eigenvalues --- 0.15787 0.15933 0.15993 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16019 0.16047 0.16148 Eigenvalues --- 0.16504 0.17393 0.20612 0.22058 0.22661 Eigenvalues --- 0.22973 0.23361 0.23481 0.23556 0.23770 Eigenvalues --- 0.23984 0.24013 0.24682 0.24934 0.24971 Eigenvalues --- 0.25007 0.25042 0.25608 0.25906 0.26106 Eigenvalues --- 0.26519 0.28114 0.30439 0.32848 0.34134 Eigenvalues --- 0.34343 0.34712 0.34844 0.35049 0.35081 Eigenvalues --- 0.35140 0.35173 0.35290 0.35436 0.35597 Eigenvalues --- 0.35689 0.36112 0.36873 0.38336 0.38856 Eigenvalues --- 0.40237 0.40988 0.41439 0.41838 0.42291 Eigenvalues --- 0.43572 0.44197 0.44435 0.45179 0.45485 Eigenvalues --- 0.45855 0.46459 0.46661 0.46728 0.48773 Eigenvalues --- 0.48873 0.49913 0.50887 0.51150 0.52551 Eigenvalues --- 0.53231 0.53843 0.54583 0.54869 0.56066 Eigenvalues --- 0.59123 0.66144 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.82619236D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24529 0.08478 -0.45635 0.03422 0.09207 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034903 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37606 -0.00000 0.00001 -0.00005 -0.00004 3.37602 R2 3.19188 0.00002 0.00002 0.00002 0.00004 3.19192 R3 2.55263 0.00001 -0.00000 0.00003 0.00003 2.55266 R4 2.59557 -0.00002 -0.00005 -0.00005 -0.00011 2.59546 R5 1.82741 0.00002 0.00004 0.00000 0.00004 1.82746 R6 2.67677 -0.00004 -0.00002 -0.00009 -0.00011 2.67666 R7 2.57149 -0.00001 0.00000 -0.00002 -0.00002 2.57147 R8 2.49913 -0.00001 -0.00001 0.00002 0.00001 2.49914 R9 2.57353 -0.00001 -0.00001 -0.00001 -0.00002 2.57351 R10 2.50385 0.00001 -0.00001 0.00002 0.00001 2.50386 R11 2.55151 0.00001 0.00000 -0.00001 -0.00000 2.55150 R12 2.72705 0.00000 -0.00001 0.00004 0.00003 2.72708 R13 2.54024 0.00001 -0.00001 0.00001 0.00000 2.54024 R14 2.53734 -0.00000 -0.00001 0.00002 0.00001 2.53735 R15 2.20884 -0.00001 -0.00001 -0.00000 -0.00001 2.20884 R16 2.04357 0.00000 0.00002 -0.00000 0.00002 2.04358 R17 2.04127 0.00000 0.00003 -0.00001 0.00002 2.04129 R18 2.93069 0.00001 -0.00004 0.00007 0.00004 2.93073 R19 2.05663 0.00000 0.00004 -0.00001 0.00002 2.05665 R20 2.06502 0.00001 0.00003 0.00000 0.00003 2.06505 R21 2.94877 0.00003 0.00004 0.00013 0.00017 2.94894 R22 2.79115 -0.00000 0.00001 -0.00007 -0.00006 2.79109 R23 2.63833 0.00000 0.00001 -0.00000 0.00001 2.63835 R24 2.63520 -0.00002 -0.00002 -0.00004 -0.00006 2.63515 R25 2.62341 -0.00001 -0.00000 -0.00001 -0.00001 2.62340 R26 2.04696 0.00000 0.00002 -0.00001 0.00001 2.04697 R27 2.63848 -0.00001 -0.00001 -0.00001 -0.00002 2.63846 R28 2.60831 -0.00001 -0.00002 -0.00000 -0.00003 2.60828 R29 2.05821 0.00000 0.00002 -0.00001 0.00001 2.05823 R30 2.58760 0.00002 0.00003 0.00004 0.00006 2.58767 R31 2.60789 0.00000 0.00001 0.00000 0.00001 2.60790 R32 2.05036 -0.00000 0.00002 -0.00001 0.00001 2.05037 R33 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R34 2.04393 0.00000 0.00002 -0.00001 0.00002 2.04394 R35 2.76896 0.00000 -0.00002 0.00001 -0.00001 2.76896 R36 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00001 -0.00001 2.65206 R38 2.61659 -0.00001 -0.00001 -0.00000 -0.00001 2.61658 R39 2.05042 0.00001 0.00004 -0.00001 0.00003 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04909 0.00001 0.00003 -0.00000 0.00003 2.04912 R42 2.65337 -0.00000 -0.00001 -0.00000 -0.00002 2.65336 R43 2.69215 0.00001 0.00002 0.00000 0.00003 2.69218 R44 2.61506 0.00000 0.00000 0.00001 0.00001 2.61507 R45 2.04959 0.00001 0.00003 -0.00000 0.00002 2.04961 R46 2.04922 0.00000 0.00002 -0.00000 0.00002 2.04924 A1 1.54882 0.00000 -0.00001 0.00002 0.00001 1.54883 A2 1.89609 0.00000 -0.00003 0.00005 0.00001 1.89610 A3 1.78269 -0.00000 -0.00000 -0.00001 -0.00002 1.78268 A4 1.77505 -0.00000 -0.00004 0.00004 -0.00001 1.77504 A5 1.91581 -0.00000 0.00004 -0.00004 -0.00000 1.91581 A6 2.10581 0.00000 -0.00002 0.00005 0.00003 2.10583 A7 2.25383 0.00000 -0.00002 -0.00001 -0.00003 2.25380 A8 1.95270 0.00000 -0.00001 0.00001 -0.00001 1.95269 A9 2.02158 0.00000 0.00003 -0.00002 0.00001 2.02159 A10 2.14702 -0.00000 -0.00002 0.00000 -0.00002 2.14700 A11 2.11454 -0.00000 -0.00001 0.00002 0.00000 2.11454 A12 1.92952 0.00000 -0.00003 0.00003 0.00001 1.92952 A13 2.21880 -0.00001 -0.00001 -0.00004 -0.00005 2.21875 A14 2.13486 0.00001 0.00004 0.00000 0.00004 2.13491 A15 1.94364 0.00001 -0.00002 0.00010 0.00008 1.94372 A16 1.88172 -0.00000 0.00004 -0.00004 -0.00000 1.88172 A17 1.91148 -0.00001 -0.00006 -0.00001 -0.00008 1.91140 A18 1.92822 -0.00001 -0.00002 -0.00002 -0.00003 1.92819 A19 1.88667 -0.00000 0.00004 -0.00001 0.00002 1.88669 A20 1.91210 0.00000 0.00003 -0.00002 0.00001 1.91211 A21 1.81914 0.00001 -0.00000 0.00008 0.00007 1.81921 A22 1.94309 -0.00001 -0.00000 -0.00000 -0.00001 1.94309 A23 1.95883 0.00000 0.00013 -0.00007 0.00006 1.95889 A24 1.89920 -0.00000 -0.00009 -0.00001 -0.00010 1.89909 A25 1.93119 -0.00001 -0.00005 -0.00003 -0.00008 1.93111 A26 1.91020 0.00001 0.00001 0.00004 0.00005 1.91025 A27 2.09004 -0.00003 -0.00002 -0.00009 -0.00011 2.08993 A28 2.12182 0.00001 -0.00002 0.00004 0.00003 2.12185 A29 2.06501 0.00002 0.00003 0.00005 0.00008 2.06510 A30 2.07760 -0.00001 -0.00002 -0.00002 -0.00003 2.07756 A31 2.12490 0.00000 0.00003 -0.00001 0.00002 2.12492 A32 2.07934 0.00001 -0.00002 0.00003 0.00001 2.07935 A33 2.06658 0.00000 0.00000 0.00000 0.00000 2.06659 A34 2.08700 -0.00001 -0.00002 -0.00001 -0.00002 2.08698 A35 2.12897 0.00001 0.00002 0.00000 0.00002 2.12899 A36 2.06291 -0.00000 -0.00002 -0.00001 -0.00003 2.06289 A37 2.07007 0.00001 0.00004 0.00003 0.00007 2.07014 A38 2.14953 -0.00000 -0.00002 -0.00002 -0.00004 2.14949 A39 2.09971 0.00001 0.00005 0.00003 0.00008 2.09978 A40 2.05448 0.00002 0.00003 0.00006 0.00009 2.05458 A41 2.09681 -0.00000 0.00002 -0.00001 0.00002 2.09683 A42 2.13022 -0.00002 -0.00005 -0.00005 -0.00011 2.13011 A43 2.23318 -0.00001 0.00006 -0.00009 -0.00003 2.23314 A44 2.04277 0.00000 -0.00001 0.00004 0.00004 2.04280 A45 2.00699 0.00000 -0.00005 0.00005 0.00000 2.00699 A46 1.96749 -0.00000 0.00002 -0.00000 0.00001 1.96750 A47 2.18603 -0.00000 0.00002 -0.00005 -0.00003 2.18600 A48 2.12820 0.00001 -0.00005 0.00007 0.00002 2.12822 A49 1.95270 -0.00001 -0.00001 -0.00002 -0.00002 1.95268 A50 2.09824 0.00001 0.00002 0.00000 0.00002 2.09826 A51 2.23220 0.00000 -0.00001 0.00002 0.00000 2.23221 A52 2.00288 0.00000 0.00002 -0.00000 0.00001 2.00289 A53 2.09908 -0.00000 -0.00002 0.00001 -0.00001 2.09907 A54 2.18120 -0.00000 0.00000 -0.00000 0.00000 2.18121 A55 2.11976 0.00000 -0.00002 0.00001 -0.00001 2.11975 A56 2.08573 0.00000 0.00002 -0.00000 0.00001 2.08574 A57 2.07769 -0.00000 0.00000 -0.00001 -0.00001 2.07769 A58 2.10705 0.00000 -0.00001 0.00001 0.00000 2.10705 A59 2.10377 -0.00000 -0.00001 -0.00001 -0.00002 2.10375 A60 2.07235 0.00000 0.00002 0.00000 0.00002 2.07237 A61 2.09045 0.00000 0.00001 -0.00001 0.00001 2.09045 A62 2.10074 0.00000 -0.00000 0.00001 0.00000 2.10074 A63 2.09200 -0.00000 -0.00001 -0.00000 -0.00001 2.09199 A64 2.09356 -0.00000 -0.00001 -0.00000 -0.00001 2.09355 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09568 0.00000 0.00000 0.00000 0.00001 2.09569 A67 2.09025 0.00000 0.00000 0.00001 0.00001 2.09027 A68 2.09115 -0.00000 -0.00001 0.00000 -0.00001 2.09115 A69 2.10178 -0.00000 0.00000 -0.00001 -0.00000 2.10177 A70 2.10737 -0.00000 -0.00000 0.00000 -0.00000 2.10736 A71 2.07637 -0.00000 0.00001 0.00001 0.00001 2.07638 A72 2.09945 0.00000 -0.00000 -0.00001 -0.00001 2.09944 A73 3.14160 0.00000 0.00005 -0.00003 0.00001 3.14162 A74 3.14141 0.00002 0.00004 0.00070 0.00073 3.14214 D1 -0.01459 -0.00000 0.00001 -0.00007 -0.00007 -0.01466 D2 3.06963 -0.00000 -0.00009 0.00005 -0.00004 3.06959 D3 0.00532 0.00000 -0.00000 0.00007 0.00007 0.00539 D4 3.13745 0.00000 -0.00003 0.00007 0.00004 3.13748 D5 -2.98125 -0.00001 -0.00009 -0.00058 -0.00067 -2.98192 D6 -0.93669 -0.00001 -0.00020 -0.00055 -0.00075 -0.93744 D7 1.21137 -0.00000 -0.00010 -0.00055 -0.00065 1.21072 D8 0.00323 -0.00000 0.00004 -0.00012 -0.00008 0.00315 D9 3.13437 0.00000 -0.00003 0.00003 0.00000 3.13438 D10 -0.01171 -0.00000 -0.00002 0.00005 0.00002 -0.01169 D11 3.13376 0.00000 -0.00005 0.00007 0.00002 3.13378 D12 -0.01323 -0.00000 0.00002 -0.00010 -0.00008 -0.01331 D13 -3.03315 -0.00000 0.00007 -0.00011 -0.00004 -3.03319 D14 0.00620 0.00000 -0.00004 0.00013 0.00010 0.00630 D15 -3.12515 0.00000 0.00003 -0.00001 0.00002 -3.12513 D16 0.01659 0.00000 0.00000 0.00003 0.00003 0.01663 D17 -3.12866 0.00000 0.00003 0.00001 0.00004 -3.12862 D18 3.02316 0.00000 -0.00005 0.00005 -0.00000 3.02316 D19 -0.12209 0.00000 -0.00003 0.00003 0.00000 -0.12209 D20 1.72649 -0.00000 -0.00006 0.00001 -0.00005 1.72644 D21 -0.39150 0.00000 -0.00005 0.00000 -0.00005 -0.39155 D22 -2.47087 0.00000 -0.00007 0.00005 -0.00002 -2.47089 D23 -1.26731 -0.00000 -0.00001 0.00000 -0.00001 -1.26732 D24 2.89789 0.00000 0.00000 -0.00001 -0.00001 2.89788 D25 0.81852 0.00000 -0.00002 0.00004 0.00002 0.81854 D26 0.02000 0.00000 -0.00001 0.00005 0.00004 0.02004 D27 -3.06638 0.00000 0.00008 -0.00006 0.00002 -3.06636 D28 -0.01624 0.00000 0.00001 0.00000 0.00001 -0.01622 D29 3.13135 0.00000 0.00006 -0.00001 0.00005 3.13140 D30 1.18769 -0.00000 0.00002 0.00003 0.00005 1.18774 D31 -0.88703 0.00000 0.00007 0.00000 0.00007 -0.88696 D32 -2.98637 -0.00000 0.00014 -0.00002 0.00012 -2.98625 D33 -3.00485 -0.00000 0.00004 0.00004 0.00008 -3.00478 D34 1.20362 0.00000 0.00009 0.00001 0.00009 1.20371 D35 -0.89572 0.00000 0.00017 -0.00002 0.00015 -0.89557 D36 -0.91283 -0.00000 0.00009 0.00000 0.00009 -0.91274 D37 -2.98754 0.00000 0.00014 -0.00003 0.00010 -2.98744 D38 1.19631 0.00000 0.00021 -0.00006 0.00016 1.19646 D39 -0.08402 -0.00000 -0.00009 0.00009 -0.00001 -0.08403 D40 -3.10306 -0.00000 -0.00005 0.00003 -0.00003 -3.10309 D41 1.91124 0.00000 -0.00015 0.00017 0.00002 1.91126 D42 -1.10780 -0.00000 -0.00011 0.00011 -0.00000 -1.10780 D43 -2.25968 -0.00000 -0.00026 0.00015 -0.00011 -2.25979 D44 1.00447 -0.00000 -0.00022 0.00009 -0.00013 1.00433 D45 0.20831 0.00000 -0.00000 -0.00010 -0.00010 0.20821 D46 -2.95883 0.00000 0.00001 -0.00001 -0.00000 -2.95883 D47 -1.81565 -0.00000 -0.00005 -0.00013 -0.00018 -1.81583 D48 1.30039 -0.00000 -0.00004 -0.00004 -0.00008 1.30032 D49 2.37478 -0.00000 0.00009 -0.00012 -0.00003 2.37475 D50 -0.79236 0.00000 0.00010 -0.00003 0.00007 -0.79229 D51 -3.04074 0.00000 0.00005 0.00002 0.00007 -3.04067 D52 0.04457 -0.00000 -0.00004 0.00004 0.00001 0.04458 D53 -0.01773 0.00000 0.00000 0.00008 0.00009 -0.01765 D54 3.06758 0.00000 -0.00008 0.00010 0.00002 3.06760 D55 -0.01042 -0.00001 -0.00006 -0.00008 -0.00014 -0.01056 D56 3.06919 -0.00000 -0.00009 -0.00002 -0.00011 3.06908 D57 -3.03116 -0.00000 -0.00002 -0.00013 -0.00015 -3.03131 D58 0.04845 -0.00000 -0.00005 -0.00007 -0.00012 0.04833 D59 -3.13981 0.00000 -0.00008 0.00011 0.00003 -3.13978 D60 -0.03639 -0.00000 0.00004 -0.00003 0.00002 -0.03637 D61 0.05658 0.00000 -0.00000 0.00009 0.00009 0.05667 D62 -3.12319 0.00000 0.00012 -0.00004 0.00008 -3.12311 D63 -3.11989 -0.00000 0.00007 -0.00018 -0.00011 -3.12000 D64 0.05984 -0.00000 0.00002 -0.00017 -0.00015 0.05969 D65 0.06031 -0.00000 -0.00005 -0.00004 -0.00010 0.06021 D66 -3.04314 -0.00000 -0.00011 -0.00003 -0.00013 -3.04328 D67 -0.02950 0.00000 0.00001 0.00006 0.00007 -0.02943 D68 3.07210 0.00000 0.00007 0.00004 0.00011 3.07221 D69 3.05364 0.00000 0.00001 0.00007 0.00007 3.05371 D70 -0.02450 -0.00000 0.00004 0.00000 0.00004 -0.02446 D71 0.03388 0.00000 0.00010 0.00001 0.00011 0.03399 D72 3.11311 0.00000 -0.00001 0.00014 0.00013 3.11325 D73 -3.08260 0.00000 0.00009 -0.00008 0.00001 -3.08259 D74 -0.00337 0.00000 -0.00002 0.00005 0.00004 -0.00334 D75 0.00489 -0.00000 -0.00000 -0.00006 -0.00006 0.00483 D76 3.14016 -0.00000 -0.00006 -0.00004 -0.00010 3.14006 D77 -3.12633 -0.00000 0.00003 -0.00006 -0.00003 -3.12636 D78 0.00894 -0.00000 -0.00003 -0.00004 -0.00007 0.00887 D79 -3.08550 0.00000 0.00051 0.00003 0.00054 -3.08497 D80 0.05313 0.00000 0.00052 0.00002 0.00054 0.05367 D81 0.06274 0.00000 0.00057 0.00001 0.00058 0.06331 D82 -3.08182 0.00000 0.00058 -0.00000 0.00058 -3.08124 D83 3.14029 -0.00000 0.00001 -0.00001 -0.00001 3.14028 D84 0.00437 -0.00000 0.00004 -0.00002 0.00002 0.00439 D85 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D86 -3.13428 -0.00000 0.00003 -0.00001 0.00002 -3.13426 D87 -3.14044 0.00000 -0.00000 0.00001 0.00001 -3.14043 D88 0.00153 0.00000 -0.00001 0.00001 -0.00000 0.00153 D89 -0.00174 0.00000 0.00001 -0.00000 0.00001 -0.00173 D90 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00065 0.00000 -0.00000 0.00001 0.00001 -0.00064 D92 -3.14018 -0.00000 0.00002 -0.00001 0.00001 -3.14016 D93 3.13538 0.00000 -0.00004 0.00002 -0.00002 3.13536 D94 -0.00415 -0.00000 -0.00002 0.00000 -0.00001 -0.00417 D95 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D96 -3.14048 -0.00000 0.00001 -0.00003 -0.00002 -3.14050 D97 3.13925 -0.00000 -0.00001 -0.00000 -0.00002 3.13923 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00020 0.00000 -0.00001 0.00002 0.00001 0.00021 D100 -3.14137 0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D101 3.14039 0.00000 -0.00001 0.00003 0.00002 3.14041 D102 -0.00119 0.00000 -0.00002 0.00001 -0.00001 -0.00119 D103 0.00083 -0.00000 -0.00000 -0.00001 -0.00001 0.00081 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14115 D105 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14077 D106 0.00042 0.00000 0.00001 0.00001 0.00002 0.00045 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001963 0.000006 NO RMS Displacement 0.000349 0.000004 NO Predicted change in Energy=-3.828725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175478 5.357404 7.775050 2 9 0 0.039348 7.367808 1.070645 3 9 0 2.829373 10.167529 4.824983 4 8 0 2.569346 5.935527 5.052434 5 1 0 1.619773 5.752571 5.047848 6 7 0 4.946101 6.168395 1.651866 7 7 0 4.798904 8.214911 2.635954 8 7 0 4.641506 7.222392 3.555054 9 7 0 1.773181 7.738406 8.786677 10 7 0 0.083233 9.097207 16.079751 11 6 0 4.981566 7.522405 1.521208 12 6 0 4.720500 6.019723 2.946462 13 6 0 4.279773 7.531739 4.917408 14 6 0 2.760200 7.335126 5.157110 15 6 0 1.972759 8.099921 4.047956 16 6 0 1.291144 7.382824 3.062858 17 6 0 0.697374 8.074079 2.015564 18 6 0 0.724534 9.467976 1.939925 19 6 0 1.426939 10.159906 2.905807 20 6 0 2.046253 9.487002 3.924986 21 6 0 2.370778 7.854658 6.483729 22 6 0 2.086627 7.135540 7.626815 23 6 0 1.805985 5.513003 9.415871 24 6 0 1.626248 6.854267 9.786465 25 6 0 1.295599 7.315285 11.137444 26 6 0 1.202368 6.420571 12.213845 27 6 0 0.890398 6.872921 13.484776 28 6 0 0.665183 8.241041 13.701814 29 6 0 0.757147 9.145090 12.631429 30 6 0 1.069718 8.681481 11.365582 31 6 0 0.345237 8.711289 15.007991 32 1 0 5.156511 8.018808 0.576515 33 1 0 4.611299 5.090749 3.486757 34 1 0 1.257355 6.300147 3.066542 35 1 0 0.162943 9.958243 1.145860 36 1 0 2.318000 8.932621 6.595324 37 1 0 1.725150 4.634354 10.041426 38 1 0 1.378937 5.360213 12.066216 39 1 0 0.821157 6.176312 14.312874 40 1 0 0.582846 10.201968 12.801728 41 1 0 1.143358 9.372213 10.532870 42 1 0 4.565452 8.563795 5.111615 43 1 0 4.819415 6.868574 5.597967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318047 0.000000 3 F 5.680473 5.451397 0.000000 4 O 2.811049 4.930209 4.246079 0.000000 5 H 2.811155 4.574372 4.583083 0.967049 0.000000 6 N 6.769597 5.084548 5.526507 4.155364 4.771799 7 N 6.438789 5.081451 3.533216 4.000736 4.689053 8 N 5.231428 5.231948 3.683799 2.862169 3.676911 9 N 2.618091 7.917113 4.765627 4.222419 4.236262 10 N 9.345142 15.108475 11.634289 11.737918 11.629722 11 C 7.188316 4.965120 4.748004 4.561419 5.183739 12 C 5.498278 5.220077 4.930466 3.011589 3.755223 13 C 4.161958 5.727622 3.009915 2.343434 3.202819 14 C 3.332700 4.909511 2.852648 1.416425 1.953712 15 C 4.631816 3.624700 2.369084 2.459572 2.575740 16 C 5.204721 2.352898 3.636732 2.772523 2.589577 17 C 6.537338 1.350811 4.101315 4.159359 3.928736 18 C 7.283592 2.373991 3.639132 5.056603 4.925938 19 C 6.879960 3.617878 2.376997 4.874267 4.904092 20 C 5.647412 4.082391 1.373459 3.762677 3.922840 21 C 2.818143 5.913888 2.882901 2.402311 2.654154 22 C 1.786515 6.872311 4.194626 2.881057 2.963380 23 C 1.689092 8.729496 6.617264 4.449813 4.378549 24 C 2.566719 8.873978 6.086174 4.913713 4.865004 25 C 3.989133 10.145017 7.094711 6.368164 6.295263 26 C 4.666923 11.243700 8.442874 7.306826 7.209158 27 C 6.045593 12.453105 9.466048 8.648813 8.542185 28 C 6.761870 12.676775 9.337730 9.151667 9.055100 29 C 6.320020 11.718605 8.141260 8.427725 8.352485 30 C 5.016385 10.429436 6.934274 7.045920 6.985330 31 C 8.180084 14.005290 10.582307 10.571880 10.468186 32 H 8.233379 5.182019 5.299250 5.573807 6.134913 33 H 4.939006 5.650250 5.544349 2.708240 3.438640 34 H 4.888943 2.570417 4.529901 2.407911 2.087286 35 H 8.316500 2.594473 4.548582 6.101995 5.919083 36 H 3.767525 6.177619 2.218244 3.380275 3.604847 37 H 2.421169 9.528305 7.684179 5.224534 5.118333 38 H 4.364470 11.257332 8.811896 7.137311 7.033451 39 H 6.726659 13.318690 10.487269 9.427083 9.309030 40 H 7.160571 12.080818 8.287130 9.066436 8.999722 41 H 4.978909 9.734998 6.004594 6.624155 6.588948 42 H 4.804872 6.184289 2.380775 3.300868 4.072354 43 H 3.743491 6.602645 3.929488 2.496195 3.433045 6 7 8 9 10 6 N 0.000000 7 N 2.275593 0.000000 8 N 2.196773 1.361841 0.000000 9 N 7.964791 6.871204 5.988609 0.000000 10 N 15.504493 14.274161 13.459600 7.608626 0.000000 11 C 1.360762 1.324986 2.083789 7.945277 15.441012 12 C 1.322490 2.218425 1.350198 6.763776 14.263886 13 C 3.600898 2.437469 1.443107 4.614862 12.027449 14 C 4.292571 3.359548 2.473582 3.782935 11.383109 15 C 4.279347 3.161340 2.852231 4.756680 12.220024 16 C 4.101761 3.630289 3.390121 5.755077 13.184752 17 C 4.670716 4.150574 4.318747 6.864256 14.114720 18 C 5.365802 4.319157 4.795201 7.139264 14.159217 19 C 5.467086 3.902047 4.402721 6.369315 13.284866 20 C 4.958765 3.294982 3.464195 5.173799 12.318429 21 C 5.729108 4.564093 3.759402 2.382059 9.942858 22 C 6.694175 5.781884 4.807722 1.344238 8.905833 23 C 8.400574 7.888291 6.731372 2.312872 7.760263 24 C 8.812693 7.940208 6.932372 1.342708 6.856903 25 C 10.228280 9.238928 8.288327 2.435820 5.391797 26 C 11.208681 10.387046 9.351217 3.715911 4.833432 27 C 12.528481 11.609232 10.620373 4.858034 3.511817 28 C 12.954666 11.812772 10.945571 5.063484 2.593506 29 C 12.122660 10.821763 10.058112 4.218199 3.513883 30 C 10.756311 9.504258 8.711542 2.834608 4.834188 31 C 14.353409 13.158603 12.322521 6.456801 1.168866 32 H 2.150507 2.099435 3.125892 8.884385 16.347826 33 H 2.154122 3.243370 2.132950 6.569182 13.969201 34 H 3.952912 4.048987 3.541420 5.920694 13.362100 35 H 6.123528 5.172207 5.774653 8.118044 14.958905 36 H 6.243848 4.727219 4.191277 2.554409 9.745544 37 H 9.116607 8.781193 7.568097 3.348408 7.685982 38 H 11.037958 10.429540 9.303330 4.070209 5.634930 39 H 13.316019 12.503152 11.463858 5.821111 3.492565 40 H 12.634363 11.183313 10.528607 4.858669 3.495075 41 H 10.178288 8.778590 8.096214 2.472891 5.653971 42 H 4.225246 2.510999 2.056218 4.688723 11.860642 43 H 4.009741 3.253700 2.080946 4.494888 11.716058 11 12 13 14 15 11 C 0.000000 12 C 2.087476 0.000000 13 C 3.467964 2.522907 0.000000 14 C 4.264894 3.234197 1.550876 0.000000 15 C 3.971259 3.618093 2.530038 1.560512 0.000000 16 C 4.001922 3.692164 3.520431 2.558572 1.396154 17 C 4.347761 4.612211 4.642027 3.830223 2.399561 18 C 4.699243 5.373202 5.025350 4.363858 2.805964 19 C 4.637768 5.290587 4.369492 3.850367 2.417842 20 C 4.272452 4.486772 3.129946 2.580391 1.394459 21 C 5.617225 4.626061 2.490361 1.476984 2.480235 22 C 6.768218 5.485256 3.508240 2.567679 3.708265 23 C 8.743438 7.113678 5.516438 4.729450 5.961079 24 C 8.945336 7.553575 5.586401 4.790407 5.882364 25 C 10.300546 8.972213 6.902245 6.157097 7.164847 26 C 11.394247 9.920803 7.996443 7.284282 8.372303 27 C 12.660428 11.245163 9.236974 8.547503 9.577609 28 C 12.942749 11.707153 9.525447 8.844305 9.743030 29 C 11.996493 10.921295 8.632376 7.946927 8.731902 30 C 10.656346 9.554828 7.294196 6.573852 7.396036 31 C 14.310916 13.109842 10.894576 10.235513 11.097070 32 H 1.081418 3.130989 4.455251 5.214554 4.711025 33 H 3.148561 1.080202 2.848702 3.354680 4.041282 34 H 4.213279 3.476555 3.752004 2.774923 2.171212 35 H 5.412330 6.286925 6.087757 5.451294 3.892423 36 H 5.901690 5.250826 2.937077 2.194537 2.702159 37 H 9.567612 7.824952 6.416891 5.676446 6.927708 38 H 11.351264 9.735035 8.014725 7.317371 8.494181 39 H 13.518420 12.017683 10.103166 9.430310 10.506902 40 H 12.400763 11.477701 9.108232 8.449842 9.109280 41 H 9.968133 9.032647 6.690131 5.971825 6.660386 42 H 3.761471 3.344283 1.088333 2.184178 2.840529 43 H 4.132040 2.785823 1.092777 2.156941 3.467305 16 17 18 19 20 16 C 0.000000 17 C 1.388244 0.000000 18 C 2.435135 1.396211 0.000000 19 C 2.784832 2.382325 1.380242 0.000000 20 C 2.396043 2.731615 2.384905 1.369334 0.000000 21 C 3.618093 4.776288 5.095004 4.359647 3.052381 22 C 4.639358 5.856365 6.295734 5.645342 4.385720 23 C 6.642444 7.909025 8.526494 8.007391 6.782345 24 C 6.752671 7.920710 8.319420 7.636126 6.439304 25 C 8.074870 9.172913 9.463326 8.710279 7.569636 26 C 9.201868 10.343793 10.726995 10.033575 8.878081 27 C 10.442077 11.533553 11.834077 11.090839 9.977925 28 C 10.691854 11.687487 11.825858 10.991637 9.952193 29 C 9.744142 10.669922 10.696429 9.801337 8.807999 30 C 8.406591 9.377122 9.464710 8.595414 7.547513 31 C 12.055944 13.012810 13.095450 12.236480 11.239582 32 H 4.639767 4.685917 4.858126 4.890767 4.800161 33 H 4.056689 5.136485 6.054729 6.014483 5.108674 34 H 1.083210 2.136578 3.404159 3.866825 3.393424 35 H 3.403014 2.142913 1.089168 2.176182 3.390054 36 H 3.991820 4.933328 4.949594 3.989079 2.740783 37 H 7.512846 8.792184 9.486804 9.029823 7.814226 38 H 9.228170 10.432891 10.947316 10.341781 9.151793 39 H 11.324284 12.443499 12.803681 12.097816 10.971314 40 H 10.163407 10.994651 10.887496 9.931943 9.024925 41 H 7.731791 8.627199 8.603679 7.672872 6.670272 42 H 4.038959 4.978692 5.062589 4.154927 2.933728 43 H 4.374921 5.592681 6.075048 5.439622 4.164788 21 22 23 24 25 21 C 0.000000 22 C 1.380043 0.000000 23 C 3.794706 2.431482 0.000000 24 C 3.530322 2.226017 1.403080 0.000000 25 C 4.806661 3.603131 2.544116 1.465268 0.000000 26 C 6.021297 4.725880 3.002781 2.501987 1.402799 27 C 7.222879 5.984617 4.386760 3.770852 2.422775 28 C 7.426917 6.336264 5.207007 4.263419 2.798292 29 C 6.485618 5.554456 4.963057 3.754601 2.422831 30 C 5.119461 4.171621 3.792455 2.478315 1.403410 31 C 8.803390 7.745786 6.605651 5.688045 4.222932 32 H 6.533179 7.740224 9.779534 9.931872 11.266534 33 H 4.651985 5.262625 6.572859 7.190747 8.629915 34 H 3.915787 4.709741 6.421415 6.752814 8.134583 35 H 6.147557 7.326048 9.531675 9.297095 10.397110 36 H 1.085009 2.084948 4.462223 3.870589 4.928685 37 H 4.841942 3.495274 1.081609 2.236694 2.927996 38 H 6.194365 4.833311 2.688874 2.736901 2.166072 39 H 8.155592 6.872039 5.038899 4.647168 3.406715 40 H 6.973068 6.200328 5.911555 4.624673 3.407462 41 H 4.495005 3.786505 4.071886 2.670272 2.149334 42 H 2.683685 3.809293 5.953873 5.780625 6.968595 43 H 2.784377 3.414034 5.049230 5.266881 6.580473 26 27 28 29 30 26 C 0.000000 27 C 1.384634 0.000000 28 C 2.411789 1.403416 0.000000 29 C 2.792061 2.430783 1.404096 0.000000 30 C 2.418441 2.791778 2.411559 1.383837 0.000000 31 C 3.713397 2.448874 1.424640 2.450694 3.713880 32 H 12.394235 13.643165 13.874252 12.881920 11.556166 33 H 9.463155 10.815804 11.394891 10.719944 9.354787 34 H 9.148261 10.440418 10.827130 9.991546 8.635973 35 H 11.666011 12.739593 12.682784 11.529640 10.339008 36 H 6.254823 7.331095 7.328867 6.238267 4.937271 37 H 2.860643 4.191021 5.246919 5.290736 4.308389 38 H 1.085049 2.130556 3.388774 3.877033 3.408420 39 H 2.147302 1.084346 2.158895 3.412477 3.876104 40 H 3.876645 3.412286 2.159206 1.084607 2.147426 41 H 3.397255 3.876105 3.398589 2.145855 1.084408 42 H 8.145269 9.299188 9.439692 8.449183 7.165620 43 H 7.553382 8.811296 9.209432 8.435291 7.114228 31 32 33 34 35 31 C 0.000000 32 H 15.228112 0.000000 33 H 12.808061 4.164168 0.000000 34 H 12.216538 4.935326 3.590010 0.000000 35 H 13.919297 5.387140 6.997155 4.274157 0.000000 36 H 8.643712 6.717012 5.448155 4.528487 5.949187 37 H 6.572088 10.621360 7.176478 7.186286 10.484053 38 H 4.577367 12.383514 9.172126 9.049442 11.911117 39 H 2.671292 14.521626 11.521650 11.255469 13.715192 40 H 2.673235 13.234062 11.363172 10.509663 11.665975 41 H 4.593531 10.819709 8.944565 8.074444 9.456247 42 H 10.759658 4.605811 3.834620 4.499992 6.087182 43 H 10.581230 5.162524 2.767884 4.406756 7.144932 36 37 38 39 40 36 H 0.000000 37 H 5.540955 0.000000 38 H 6.601106 2.178649 0.000000 39 H 8.330567 4.630346 2.454508 0.000000 40 H 6.568215 6.318422 4.961586 4.306537 0.000000 41 H 4.132468 4.798677 4.301486 4.960446 2.479997 42 H 2.718173 6.914539 8.293569 10.216799 8.813773 43 H 3.392947 5.857519 7.479992 9.613266 8.997455 41 42 43 41 H 0.000000 42 H 6.461754 0.000000 43 H 6.643408 1.781800 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450173 0.0570262 0.0542948 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4613299998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.000442 0.000225 -0.000113 Rot= 1.000000 -0.000004 -0.000001 0.000014 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3394 688. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732343 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000004368 -0.000002754 -0.000001533 2 9 -0.000002065 0.000000126 -0.000002057 3 9 0.000003854 0.000007403 0.000003939 4 8 -0.000002225 0.000022915 -0.000015403 5 1 0.000002085 -0.000001038 -0.000000102 6 7 0.000005979 0.000001109 0.000010566 7 7 0.000007154 -0.000002867 0.000006961 8 7 -0.000005385 0.000006938 0.000004063 9 7 -0.000001319 -0.000002803 0.000004842 10 7 -0.000016262 0.000001035 -0.000002982 11 6 -0.000003736 -0.000009587 -0.000007277 12 6 -0.000000819 -0.000007370 -0.000004437 13 6 0.000015909 -0.000000805 -0.000004097 14 6 0.000002476 -0.000028014 0.000013558 15 6 -0.000008467 0.000019714 -0.000022878 16 6 -0.000001725 -0.000012963 0.000001898 17 6 0.000009327 -0.000001561 0.000006508 18 6 0.000000795 0.000009930 -0.000003693 19 6 0.000000847 -0.000011686 -0.000001856 20 6 0.000002080 -0.000009990 0.000000005 21 6 -0.000003747 0.000011562 0.000006973 22 6 -0.000002562 0.000003782 -0.000006614 23 6 -0.000009685 0.000000144 0.000018231 24 6 0.000002932 -0.000003090 -0.000012623 25 6 -0.000002556 -0.000002931 0.000001016 26 6 -0.000002818 0.000001911 0.000006461 27 6 -0.000003048 -0.000004879 -0.000002341 28 6 -0.000015493 0.000004620 0.000003565 29 6 -0.000002579 0.000000225 -0.000003985 30 6 0.000000291 0.000009199 0.000002019 31 6 0.000025374 0.000004891 -0.000000032 32 1 0.000001824 -0.000002740 0.000003925 33 1 0.000000272 -0.000000781 -0.000002847 34 1 0.000005059 0.000002932 0.000004441 35 1 0.000007627 -0.000000738 0.000001459 36 1 0.000001828 -0.000005757 -0.000002196 37 1 -0.000001769 0.000004341 -0.000000412 38 1 -0.000003273 0.000004847 0.000000098 39 1 -0.000003934 0.000004230 -0.000001554 40 1 -0.000000766 0.000000100 -0.000001609 41 1 0.000000147 -0.000001595 0.000000036 42 1 -0.000003530 -0.000007251 -0.000001325 43 1 -0.000002461 -0.000000754 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028014 RMS 0.000007403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024899 RMS 0.000004589 Search for a local minimum. Step number 14 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.24D-08 DEPred=-3.83D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 1.97D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00591 0.00938 0.01037 0.01184 Eigenvalues --- 0.01205 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01805 0.01827 0.01999 0.02041 0.02049 Eigenvalues --- 0.02086 0.02120 0.02127 0.02165 0.02170 Eigenvalues --- 0.02172 0.02187 0.02204 0.02208 0.02215 Eigenvalues --- 0.02234 0.02286 0.02300 0.02321 0.02362 Eigenvalues --- 0.02446 0.02479 0.02483 0.03426 0.04955 Eigenvalues --- 0.05126 0.05445 0.05577 0.06989 0.07303 Eigenvalues --- 0.08252 0.08549 0.09343 0.12651 0.13170 Eigenvalues --- 0.15694 0.15833 0.15970 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16015 0.16050 0.16188 Eigenvalues --- 0.16448 0.17241 0.20434 0.22051 0.22454 Eigenvalues --- 0.22783 0.22985 0.23405 0.23532 0.23774 Eigenvalues --- 0.23977 0.24023 0.24706 0.24933 0.24966 Eigenvalues --- 0.25020 0.25047 0.25526 0.25965 0.26118 Eigenvalues --- 0.26512 0.28141 0.31029 0.33011 0.34097 Eigenvalues --- 0.34292 0.34697 0.34853 0.35040 0.35068 Eigenvalues --- 0.35141 0.35177 0.35277 0.35454 0.35602 Eigenvalues --- 0.35811 0.36115 0.37724 0.38328 0.38577 Eigenvalues --- 0.39734 0.40969 0.41443 0.41910 0.42292 Eigenvalues --- 0.43421 0.44207 0.44699 0.45173 0.45815 Eigenvalues --- 0.46217 0.46369 0.46666 0.46751 0.48870 Eigenvalues --- 0.49075 0.50562 0.50824 0.51137 0.53094 Eigenvalues --- 0.53442 0.53803 0.54708 0.54880 0.56171 Eigenvalues --- 0.59073 0.65857 1.22472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.63971792D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08175 0.18625 -0.47448 0.20649 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018726 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 3.37602 0.00001 -0.00001 0.00002 0.00001 3.37603 R2 3.19192 0.00001 0.00001 0.00003 0.00005 3.19197 R3 2.55266 0.00000 0.00001 0.00001 0.00002 2.55268 R4 2.59546 0.00001 -0.00002 -0.00002 -0.00004 2.59542 R5 1.82746 -0.00000 0.00001 -0.00000 0.00001 1.82747 R6 2.67666 -0.00002 -0.00003 -0.00006 -0.00008 2.67657 R7 2.57147 -0.00000 -0.00001 -0.00001 -0.00001 2.57145 R8 2.49914 -0.00001 0.00000 -0.00000 -0.00000 2.49914 R9 2.57351 -0.00000 -0.00001 -0.00000 -0.00001 2.57350 R10 2.50386 0.00000 0.00000 0.00001 0.00001 2.50387 R11 2.55150 0.00001 0.00000 0.00000 0.00001 2.55151 R12 2.72708 -0.00000 0.00001 -0.00000 0.00001 2.72708 R13 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54025 R14 2.53735 -0.00000 0.00000 0.00001 0.00001 2.53736 R15 2.20884 0.00000 -0.00000 0.00000 -0.00000 2.20883 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04129 -0.00000 0.00000 -0.00001 -0.00000 2.04128 R18 2.93073 0.00000 0.00001 0.00002 0.00003 2.93076 R19 2.05665 -0.00001 0.00001 -0.00002 -0.00001 2.05664 R20 2.06505 -0.00000 0.00001 -0.00000 0.00001 2.06506 R21 2.94894 0.00001 0.00005 0.00005 0.00010 2.94904 R22 2.79109 0.00001 -0.00002 0.00003 0.00000 2.79110 R23 2.63835 -0.00001 0.00001 -0.00001 -0.00001 2.63834 R24 2.63515 -0.00001 -0.00002 -0.00002 -0.00004 2.63511 R25 2.62340 -0.00000 -0.00000 -0.00001 -0.00001 2.62339 R26 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R27 2.63846 0.00000 -0.00001 0.00001 0.00000 2.63846 R28 2.60828 -0.00001 -0.00001 -0.00002 -0.00002 2.60826 R29 2.05823 -0.00000 0.00000 -0.00001 -0.00001 2.05822 R30 2.58767 -0.00000 0.00001 0.00000 0.00002 2.58768 R31 2.60790 0.00001 -0.00000 0.00003 0.00002 2.60793 R32 2.05037 -0.00001 0.00000 -0.00001 -0.00001 2.05036 R33 2.65144 -0.00001 0.00000 -0.00002 -0.00002 2.65142 R34 2.04394 -0.00000 0.00000 -0.00001 -0.00000 2.04394 R35 2.76896 0.00001 -0.00000 0.00001 0.00001 2.76897 R36 2.65091 0.00000 0.00000 0.00001 0.00001 2.65091 R37 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R38 2.61658 -0.00000 -0.00000 -0.00001 -0.00001 2.61657 R39 2.05044 -0.00000 0.00001 -0.00001 -0.00000 2.05044 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04912 -0.00000 0.00001 -0.00000 0.00000 2.04912 R42 2.65336 0.00000 -0.00000 -0.00000 -0.00000 2.65335 R43 2.69218 -0.00000 0.00001 -0.00001 0.00000 2.69218 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00001 -0.00000 0.00000 2.04961 R46 2.04924 -0.00000 0.00000 -0.00001 -0.00000 2.04923 A1 1.54883 0.00000 -0.00000 0.00002 0.00002 1.54885 A2 1.89610 0.00000 0.00000 0.00002 0.00002 1.89613 A3 1.78268 0.00000 -0.00001 0.00001 0.00000 1.78268 A4 1.77504 -0.00000 -0.00000 0.00001 0.00001 1.77505 A5 1.91581 -0.00000 -0.00000 -0.00001 -0.00001 1.91580 A6 2.10583 0.00000 0.00000 0.00001 0.00002 2.10585 A7 2.25380 0.00000 -0.00000 0.00000 -0.00000 2.25380 A8 1.95269 0.00001 -0.00001 0.00003 0.00002 1.95271 A9 2.02159 -0.00000 0.00001 -0.00001 -0.00001 2.02159 A10 2.14700 0.00000 -0.00001 0.00001 0.00001 2.14701 A11 2.11454 -0.00000 -0.00000 0.00000 0.00000 2.11454 A12 1.92952 -0.00000 0.00000 -0.00000 0.00000 1.92953 A13 2.21875 -0.00000 -0.00002 -0.00002 -0.00003 2.21872 A14 2.13491 0.00000 0.00001 0.00002 0.00003 2.13494 A15 1.94372 -0.00000 0.00002 0.00001 0.00003 1.94375 A16 1.88172 0.00000 -0.00000 -0.00000 -0.00000 1.88172 A17 1.91140 0.00000 -0.00002 0.00001 -0.00001 1.91140 A18 1.92819 -0.00000 -0.00001 -0.00002 -0.00003 1.92816 A19 1.88669 -0.00000 0.00000 -0.00001 -0.00000 1.88669 A20 1.91211 0.00000 0.00000 0.00001 0.00001 1.91212 A21 1.81921 -0.00000 0.00003 -0.00001 0.00001 1.81923 A22 1.94309 -0.00001 0.00003 -0.00011 -0.00008 1.94301 A23 1.95889 0.00001 -0.00003 0.00014 0.00011 1.95900 A24 1.89909 0.00000 -0.00002 -0.00003 -0.00005 1.89904 A25 1.93111 -0.00000 -0.00002 0.00001 -0.00001 1.93110 A26 1.91025 0.00000 0.00001 0.00000 0.00002 1.91026 A27 2.08993 -0.00002 -0.00002 -0.00008 -0.00010 2.08984 A28 2.12185 0.00001 -0.00000 0.00003 0.00003 2.12188 A29 2.06510 0.00001 0.00002 0.00005 0.00007 2.06517 A30 2.07756 -0.00000 -0.00001 -0.00002 -0.00003 2.07754 A31 2.12492 -0.00000 0.00001 -0.00003 -0.00002 2.12490 A32 2.07935 0.00001 -0.00000 0.00005 0.00005 2.07939 A33 2.06659 0.00000 0.00000 0.00001 0.00001 2.06659 A34 2.08698 -0.00000 -0.00001 -0.00001 -0.00001 2.08696 A35 2.12899 -0.00000 0.00001 0.00000 0.00001 2.12900 A36 2.06289 -0.00000 -0.00001 -0.00001 -0.00002 2.06286 A37 2.07014 0.00000 0.00002 0.00002 0.00004 2.07018 A38 2.14949 -0.00000 -0.00001 -0.00001 -0.00002 2.14947 A39 2.09978 0.00001 0.00002 0.00004 0.00006 2.09984 A40 2.05458 0.00001 0.00002 0.00005 0.00007 2.05464 A41 2.09683 -0.00000 0.00000 0.00001 0.00001 2.09684 A42 2.13011 -0.00001 -0.00002 -0.00006 -0.00008 2.13003 A43 2.23314 0.00002 -0.00004 0.00010 0.00006 2.23320 A44 2.04280 -0.00001 0.00003 -0.00006 -0.00003 2.04277 A45 2.00699 -0.00001 0.00002 -0.00005 -0.00003 2.00696 A46 1.96750 -0.00001 0.00001 -0.00004 -0.00003 1.96747 A47 2.18600 0.00001 -0.00003 0.00006 0.00004 2.18604 A48 2.12822 -0.00001 0.00002 -0.00003 -0.00001 2.12821 A49 1.95268 -0.00000 -0.00000 -0.00002 -0.00003 1.95265 A50 2.09826 0.00000 0.00000 0.00001 0.00002 2.09827 A51 2.23221 0.00000 0.00000 0.00001 0.00001 2.23222 A52 2.00289 0.00000 0.00000 0.00001 0.00001 2.00290 A53 2.09907 -0.00000 -0.00000 -0.00000 -0.00001 2.09906 A54 2.18121 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11975 0.00000 0.00000 0.00001 0.00001 2.11977 A56 2.08574 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07769 -0.00000 -0.00000 -0.00001 -0.00001 2.07767 A58 2.10705 0.00000 0.00000 0.00001 0.00001 2.10706 A59 2.10375 -0.00000 -0.00000 -0.00001 -0.00001 2.10373 A60 2.07237 -0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 A63 2.09199 -0.00000 -0.00000 -0.00000 -0.00001 2.09198 A64 2.09355 -0.00000 -0.00000 -0.00000 -0.00001 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A67 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A68 2.09115 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 -0.00000 -0.00001 -0.00001 2.10177 A70 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A71 2.07638 -0.00000 0.00000 -0.00001 -0.00000 2.07637 A72 2.09944 0.00000 -0.00000 0.00001 0.00000 2.09945 A73 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A74 3.14214 -0.00002 -0.00026 -0.00024 -0.00050 3.14164 D1 -0.01466 0.00000 -0.00003 0.00006 0.00003 -0.01463 D2 3.06959 -0.00000 0.00001 -0.00005 -0.00004 3.06955 D3 0.00539 -0.00000 0.00003 -0.00005 -0.00002 0.00537 D4 3.13748 0.00000 0.00003 0.00002 0.00004 3.13753 D5 -2.98192 0.00000 -0.00023 -0.00002 -0.00025 -2.98217 D6 -0.93744 -0.00000 -0.00023 -0.00012 -0.00035 -0.93779 D7 1.21072 -0.00000 -0.00021 -0.00009 -0.00030 1.21042 D8 0.00315 0.00000 -0.00007 0.00015 0.00008 0.00324 D9 3.13438 0.00000 0.00000 0.00001 0.00001 3.13438 D10 -0.01169 -0.00000 0.00004 -0.00010 -0.00006 -0.01175 D11 3.13378 -0.00000 0.00002 -0.00003 -0.00002 3.13377 D12 -0.01331 0.00000 -0.00004 0.00006 0.00003 -0.01328 D13 -3.03319 0.00000 -0.00003 0.00003 0.00001 -3.03318 D14 0.00630 -0.00000 0.00006 -0.00013 -0.00007 0.00623 D15 -3.12513 -0.00000 -0.00000 0.00001 0.00000 -3.12513 D16 0.01663 0.00000 -0.00000 0.00002 0.00002 0.01665 D17 -3.12862 -0.00000 0.00002 -0.00004 -0.00002 -3.12864 D18 3.02316 0.00000 -0.00001 0.00006 0.00005 3.02321 D19 -0.12209 0.00000 0.00001 -0.00000 0.00000 -0.12208 D20 1.72644 0.00000 -0.00001 0.00003 0.00002 1.72645 D21 -0.39155 0.00000 -0.00001 0.00005 0.00004 -0.39152 D22 -2.47089 -0.00000 -0.00000 0.00003 0.00003 -2.47086 D23 -1.26732 -0.00000 0.00000 -0.00001 -0.00001 -1.26732 D24 2.89788 0.00000 -0.00000 0.00001 0.00001 2.89789 D25 0.81854 -0.00000 0.00001 -0.00000 0.00000 0.81855 D26 0.02004 -0.00000 0.00002 -0.00005 -0.00003 0.02001 D27 -3.06636 0.00000 -0.00002 0.00005 0.00003 -3.06633 D28 -0.01622 -0.00000 0.00000 0.00001 0.00001 -0.01621 D29 3.13140 0.00000 0.00000 0.00001 0.00001 3.13141 D30 1.18774 -0.00001 0.00001 -0.00012 -0.00011 1.18762 D31 -0.88696 0.00000 -0.00002 0.00003 0.00000 -0.88696 D32 -2.98625 0.00000 -0.00002 0.00004 0.00002 -2.98623 D33 -3.00478 -0.00001 0.00001 -0.00013 -0.00012 -3.00489 D34 1.20371 0.00000 -0.00002 0.00001 -0.00000 1.20371 D35 -0.89557 0.00000 -0.00001 0.00003 0.00002 -0.89556 D36 -0.91274 -0.00001 0.00002 -0.00014 -0.00012 -0.91286 D37 -2.98744 0.00000 -0.00002 0.00001 -0.00001 -2.98745 D38 1.19646 0.00000 -0.00001 0.00002 0.00001 1.19648 D39 -0.08403 0.00001 -0.00003 0.00011 0.00008 -0.08395 D40 -3.10309 0.00000 -0.00002 0.00006 0.00004 -3.10305 D41 1.91126 -0.00000 0.00000 0.00001 0.00002 1.91128 D42 -1.10780 -0.00000 0.00001 -0.00003 -0.00002 -1.10782 D43 -2.25979 -0.00000 -0.00002 0.00000 -0.00002 -2.25981 D44 1.00433 -0.00000 -0.00002 -0.00004 -0.00006 1.00427 D45 0.20821 0.00000 -0.00008 0.00025 0.00017 0.20838 D46 -2.95883 0.00000 -0.00003 0.00019 0.00016 -2.95868 D47 -1.81583 0.00000 -0.00009 0.00018 0.00009 -1.81574 D48 1.30032 0.00000 -0.00004 0.00012 0.00008 1.30039 D49 2.37475 -0.00000 -0.00006 0.00021 0.00015 2.37490 D50 -0.79229 -0.00000 -0.00001 0.00015 0.00014 -0.79215 D51 -3.04067 -0.00000 0.00002 0.00002 0.00005 -3.04063 D52 0.04458 -0.00000 0.00000 0.00000 0.00000 0.04458 D53 -0.01765 0.00000 0.00001 0.00007 0.00008 -0.01757 D54 3.06760 0.00000 -0.00000 0.00004 0.00004 3.06764 D55 -0.01056 -0.00000 -0.00002 -0.00011 -0.00013 -0.01069 D56 3.06908 -0.00000 -0.00003 -0.00004 -0.00007 3.06900 D57 -3.03131 -0.00000 -0.00001 -0.00014 -0.00016 -3.03147 D58 0.04833 -0.00000 -0.00002 -0.00008 -0.00010 0.04823 D59 -3.13978 0.00000 0.00002 0.00003 0.00005 -3.13973 D60 -0.03637 0.00000 0.00001 -0.00000 0.00000 -0.03637 D61 0.05667 0.00000 0.00004 0.00005 0.00009 0.05675 D62 -3.12311 0.00000 0.00002 0.00002 0.00005 -3.12307 D63 -3.12000 -0.00000 -0.00003 -0.00008 -0.00012 -3.12012 D64 0.05969 -0.00000 -0.00004 -0.00007 -0.00012 0.05957 D65 0.06021 -0.00000 -0.00002 -0.00006 -0.00008 0.06014 D66 -3.04328 -0.00000 -0.00003 -0.00005 -0.00008 -3.04336 D67 -0.02943 0.00000 0.00001 0.00005 0.00006 -0.02937 D68 3.07221 0.00000 0.00002 0.00004 0.00006 3.07227 D69 3.05371 0.00000 -0.00000 0.00009 0.00009 3.05380 D70 -0.02446 0.00000 0.00001 0.00002 0.00003 -0.02443 D71 0.03399 0.00000 0.00000 0.00013 0.00014 0.03413 D72 3.11325 0.00000 0.00005 0.00001 0.00006 3.11331 D73 -3.08259 0.00000 -0.00005 0.00019 0.00015 -3.08245 D74 -0.00334 0.00000 -0.00000 0.00008 0.00007 -0.00326 D75 0.00483 0.00000 -0.00002 0.00003 0.00001 0.00484 D76 3.14006 0.00000 -0.00002 0.00004 0.00001 3.14008 D77 -3.12636 -0.00000 -0.00002 -0.00004 -0.00006 -3.12642 D78 0.00887 -0.00000 -0.00002 -0.00004 -0.00006 0.00882 D79 -3.08497 -0.00000 -0.00000 -0.00002 -0.00002 -3.08499 D80 0.05367 -0.00000 0.00000 -0.00003 -0.00003 0.05364 D81 0.06331 -0.00000 -0.00000 -0.00002 -0.00002 0.06329 D82 -3.08124 -0.00000 0.00000 -0.00003 -0.00003 -3.08127 D83 3.14028 0.00000 0.00000 -0.00001 -0.00000 3.14028 D84 0.00439 -0.00000 -0.00000 -0.00001 -0.00001 0.00438 D85 0.00164 0.00000 -0.00000 0.00001 0.00000 0.00164 D86 -3.13426 0.00000 -0.00001 0.00000 -0.00000 -3.13426 D87 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 -0.00000 0.00001 0.00000 0.00153 D89 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D91 -0.00064 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D92 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D93 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D94 -0.00417 0.00000 0.00001 0.00000 0.00001 -0.00416 D95 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D96 -3.14050 0.00000 0.00002 0.00001 0.00003 -3.14047 D97 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00094 D99 0.00021 -0.00000 -0.00001 -0.00001 -0.00001 0.00020 D100 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D101 3.14041 -0.00000 -0.00002 -0.00001 -0.00003 3.14038 D102 -0.00119 -0.00000 -0.00001 -0.00001 -0.00002 -0.00121 D103 0.00081 0.00000 0.00000 0.00001 0.00001 0.00083 D104 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D105 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000830 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.794595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175707 5.357236 7.775231 2 9 0 0.039379 7.367979 1.070552 3 9 0 2.829207 10.167566 4.825188 4 8 0 2.569151 5.935486 5.052141 5 1 0 1.619567 5.752554 5.047770 6 7 0 4.946102 6.168510 1.651741 7 7 0 4.798910 8.214940 2.635995 8 7 0 4.641440 7.222358 3.555007 9 7 0 1.773149 7.738236 8.786705 10 7 0 0.082794 9.097389 16.079629 11 6 0 4.981558 7.522523 1.521186 12 6 0 4.720417 6.019739 2.946311 13 6 0 4.279687 7.531590 4.917386 14 6 0 2.760093 7.335009 5.157083 15 6 0 1.972718 8.099979 4.047928 16 6 0 1.291116 7.382899 3.062812 17 6 0 0.697455 8.074195 2.015489 18 6 0 0.724719 9.468090 1.939843 19 6 0 1.427048 10.159949 2.905815 20 6 0 2.046264 9.487046 3.925066 21 6 0 2.370711 7.854471 6.483742 22 6 0 2.086627 7.135352 7.626859 23 6 0 1.806201 5.512883 9.416070 24 6 0 1.626327 6.854148 9.786558 25 6 0 1.295648 7.315237 11.137514 26 6 0 1.202500 6.420605 12.213995 27 6 0 0.890507 6.873023 13.484891 28 6 0 0.665188 8.241142 13.701830 29 6 0 0.757062 9.145108 12.631370 30 6 0 1.069661 8.681432 11.365554 31 6 0 0.345248 8.711473 15.007980 32 1 0 5.156551 8.019003 0.576542 33 1 0 4.611184 5.090706 3.486496 34 1 0 1.257309 6.300227 3.066516 35 1 0 0.163280 9.958427 1.145718 36 1 0 2.317911 8.932427 6.595354 37 1 0 1.725522 4.634273 10.041696 38 1 0 1.379151 5.360251 12.066439 39 1 0 0.821333 6.176475 14.313048 40 1 0 0.582677 10.201986 12.801586 41 1 0 1.143240 9.372104 10.532788 42 1 0 4.565374 8.563622 5.111683 43 1 0 4.819309 6.868349 5.597891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318450 0.000000 3 F 5.680589 5.451433 0.000000 4 O 2.811476 4.929993 4.246132 0.000000 5 H 2.811515 4.574369 4.583133 0.967054 0.000000 6 N 6.769814 5.084529 5.526704 4.155347 4.771987 7 N 6.438898 5.081446 3.533419 4.000686 4.689160 8 N 5.231521 5.231892 3.683992 2.862137 3.677007 9 N 2.618071 7.917201 4.765555 4.222617 4.236291 10 N 9.345162 15.108446 11.634023 11.738190 11.629768 11 C 7.188488 4.965087 4.748189 4.561363 5.183876 12 C 5.498448 5.219995 4.930652 3.011572 3.755368 13 C 4.161950 5.727574 3.010110 2.343425 3.202844 14 C 3.332836 4.909492 2.852773 1.416381 1.953692 15 C 4.632131 3.624692 2.369097 2.459513 2.575811 16 C 5.205065 2.352907 3.636766 2.772328 2.589587 17 C 6.537715 1.350819 4.101338 4.159155 3.928744 18 C 7.283972 2.373990 3.639141 5.056443 4.925969 19 C 6.880244 3.617860 2.376994 4.874135 4.904096 20 C 5.647642 4.082436 1.373437 3.762617 3.922877 21 C 2.818182 5.913916 2.882955 2.402365 2.654108 22 C 1.786518 6.872445 4.194653 2.881264 2.963440 23 C 1.689116 8.729874 6.617311 4.450232 4.378849 24 C 2.566710 8.874187 6.086120 4.914017 4.865149 25 C 3.989137 10.145181 7.094578 6.368460 6.295386 26 C 4.666959 11.243962 8.442770 7.307204 7.209371 27 C 6.045624 12.453321 9.465888 8.649168 8.542365 28 C 6.761890 12.676878 9.337497 9.151953 9.055201 29 C 6.320016 11.718607 8.140987 8.427933 8.352504 30 C 5.016376 10.429463 6.934045 7.046125 6.985350 31 C 8.180106 14.005372 10.582037 10.572161 10.468280 32 H 8.233563 5.182020 5.299420 5.573747 6.135057 33 H 4.939214 5.650147 5.544552 2.708283 3.438807 34 H 4.889242 2.570471 4.529912 2.407628 2.087233 35 H 8.316926 2.594499 4.548561 6.101836 5.919134 36 H 3.767535 6.177592 2.218216 3.380278 3.604760 37 H 2.421199 9.528780 7.684232 5.224991 5.118699 38 H 4.364513 11.257686 8.811848 7.137743 7.033735 39 H 6.726702 13.318965 10.487128 9.427478 9.309257 40 H 7.160558 12.080725 8.286797 9.066587 8.999681 41 H 4.978883 9.734934 6.004327 6.624278 6.588889 42 H 4.804780 6.184248 2.380964 3.300841 4.072342 43 H 3.743381 6.602587 3.929683 2.496254 3.433072 6 7 8 9 10 6 N 0.000000 7 N 2.275586 0.000000 8 N 2.196778 1.361836 0.000000 9 N 7.964884 6.871223 5.988647 0.000000 10 N 15.504646 14.274164 13.459686 7.608635 0.000000 11 C 1.360754 1.324991 2.083797 7.945325 15.441061 12 C 1.322489 2.218415 1.350201 6.763862 14.264064 13 C 3.600907 2.437478 1.443109 4.614875 12.027523 14 C 4.292642 3.359603 2.473622 3.782963 11.383142 15 C 4.279403 3.161349 2.852239 4.756753 12.220003 16 C 4.101802 3.630300 3.390088 5.755134 13.184727 17 C 4.670647 4.150514 4.318652 6.864353 14.114700 18 C 5.365660 4.319033 4.795078 7.139406 14.159203 19 C 5.466994 3.901963 4.402636 6.369407 13.284782 20 C 4.958805 3.294999 3.464202 5.173825 12.318298 21 C 5.729165 4.564125 3.759423 2.382065 9.942860 22 C 6.694282 5.781930 4.807766 1.344240 8.905855 23 C 8.400811 7.888398 6.731489 2.312875 7.760273 24 C 8.812846 7.940251 6.932439 1.342712 6.856921 25 C 10.228424 9.238946 8.288386 2.435823 5.391807 26 C 11.208894 10.387102 9.351320 3.715926 4.833429 27 C 12.528672 11.609259 10.620458 4.858045 3.511818 28 C 12.954793 11.812749 10.945616 5.063491 2.593505 29 C 12.122724 10.821703 10.058117 4.218195 3.513888 30 C 10.756381 9.504215 8.711552 2.834603 4.834194 31 C 14.353523 13.158558 12.322553 6.456807 1.168864 32 H 2.150503 2.099439 3.125898 8.884425 16.347833 33 H 2.154102 3.243367 2.132968 6.569329 13.969496 34 H 3.952990 4.049001 3.541369 5.920686 13.362062 35 H 6.123309 5.172015 5.774484 8.118227 14.958929 36 H 6.243871 4.727226 4.191280 2.554383 9.745482 37 H 9.116872 8.781304 7.568216 3.348412 7.686000 38 H 11.038222 10.429634 9.303464 4.070222 5.634930 39 H 13.316248 12.503200 11.463966 5.821127 3.492561 40 H 12.634375 11.183211 10.528578 4.858658 3.495080 41 H 10.178299 8.778513 8.096187 2.472876 5.653977 42 H 4.225247 2.511005 2.056213 4.688664 11.860619 43 H 4.009732 3.253698 2.080946 4.494923 11.716229 11 12 13 14 15 11 C 0.000000 12 C 2.087472 0.000000 13 C 3.467979 2.522910 0.000000 14 C 4.264952 3.234242 1.550891 0.000000 15 C 3.971271 3.618123 2.530045 1.560565 0.000000 16 C 4.001932 3.692138 3.520384 2.558546 1.396151 17 C 4.347667 4.612098 4.641961 3.830206 2.399535 18 C 4.699061 5.373054 5.025295 4.363876 2.805931 19 C 4.637645 5.290488 4.369466 3.850389 2.417778 20 C 4.272463 4.486789 3.129965 2.580442 1.394438 21 C 5.617265 4.626097 2.490363 1.476984 2.480295 22 C 6.768292 5.485342 3.508242 2.567726 3.708400 23 C 8.743611 7.113884 5.516473 4.729590 5.961354 24 C 8.945428 7.553716 5.586420 4.790480 5.882513 25 C 10.300614 8.972355 6.902267 6.157153 7.164947 26 C 11.394370 9.921008 7.996492 7.284383 8.372466 27 C 12.660521 11.245354 9.237013 8.547583 9.577728 28 C 12.942780 11.707293 9.525467 8.844343 9.743069 29 C 11.996472 10.921377 8.632374 7.946921 8.731872 30 C 10.656340 9.554909 7.294195 6.573852 7.396029 31 C 14.310926 13.109973 10.894587 10.235541 11.097087 32 H 1.081418 3.130986 4.455265 5.214615 4.711037 33 H 3.148549 1.080201 2.848729 3.354742 4.041341 34 H 4.213322 3.476527 3.751898 2.774816 2.171195 35 H 5.412061 6.286724 6.087677 5.451312 3.892392 36 H 5.901697 5.250839 2.937088 2.194514 2.702130 37 H 9.567803 7.825178 6.416913 5.676598 6.928022 38 H 11.351437 9.735282 8.014785 7.317505 8.494407 39 H 13.518545 12.017909 10.103218 9.430413 10.507057 40 H 12.400690 11.477741 9.108211 8.449800 9.109181 41 H 9.968080 9.032674 6.690107 5.971782 6.660312 42 H 3.761484 3.344281 1.088328 2.184168 2.840493 43 H 4.132045 2.785821 1.092780 2.156955 3.467330 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.435136 1.396213 0.000000 19 C 2.784803 2.382300 1.380230 0.000000 20 C 2.396072 2.731651 2.384942 1.369342 0.000000 21 C 3.618102 4.776332 5.095103 4.359735 3.052440 22 C 4.639466 5.856509 6.295920 5.645484 4.385815 23 C 6.642752 7.909376 8.526854 8.007646 6.782531 24 C 6.752829 7.920911 8.319647 7.636273 6.439378 25 C 8.074986 9.173068 9.463502 8.710368 7.569649 26 C 9.202066 10.344030 10.727238 10.033710 8.878139 27 C 10.442231 11.533744 11.834272 11.090925 9.977933 28 C 10.691916 11.687578 11.825958 10.991642 9.952124 29 C 9.744121 10.669926 10.696453 9.801286 8.807877 30 C 8.406590 9.377152 9.464768 8.595401 7.547425 31 C 12.055987 13.012878 13.095521 12.236453 11.239482 32 H 4.639801 4.685846 4.857940 4.890639 4.800172 33 H 4.056662 5.136374 6.054605 6.014410 5.108715 34 H 1.083206 2.136599 3.404174 3.866793 3.393431 35 H 3.403029 2.142936 1.089164 2.176157 3.390074 36 H 3.991766 4.933316 4.949645 3.989129 2.740773 37 H 7.513220 8.792610 9.487224 9.030115 7.814439 38 H 9.228443 10.433206 10.947629 10.341974 9.151909 39 H 11.324485 12.443739 12.803916 12.097930 10.971349 40 H 10.163309 10.994569 10.887435 9.931818 9.024735 41 H 7.731711 8.627148 8.603667 7.672807 6.670132 42 H 4.038903 4.978629 5.062534 4.154900 2.933715 43 H 4.374875 5.592615 6.075001 5.439608 4.164817 21 22 23 24 25 21 C 0.000000 22 C 1.380056 0.000000 23 C 3.794766 2.431526 0.000000 24 C 3.530347 2.226039 1.403071 0.000000 25 C 4.806675 3.603151 2.544113 1.465275 0.000000 26 C 6.021336 4.725924 3.002799 2.502007 1.402803 27 C 7.222904 5.984652 4.386774 3.770869 2.422782 28 C 7.426919 6.336287 5.207019 4.263437 2.798303 29 C 6.485595 5.554457 4.963054 3.754607 2.422831 30 C 5.119442 4.171621 3.792450 2.478320 1.403410 31 C 8.803386 7.745806 6.605666 5.688064 4.222943 32 H 6.533221 7.740300 9.779710 9.931957 11.266586 33 H 4.652053 5.262753 6.573128 7.190959 8.630144 34 H 3.915708 4.709770 6.421684 6.752923 8.134661 35 H 6.147673 7.326268 9.532091 9.297374 10.397340 36 H 1.085005 2.084940 4.462237 3.870570 4.928644 37 H 4.842002 3.495316 1.081607 2.236690 2.927999 38 H 6.194420 4.833361 2.688889 2.736911 2.166067 39 H 8.155629 6.872083 5.038920 4.647189 3.406725 40 H 6.973023 6.200315 5.911550 4.624675 3.407460 41 H 4.494961 3.786484 4.071875 2.670269 2.149331 42 H 2.683651 3.809233 5.953805 5.780550 6.968515 43 H 2.784384 3.414023 5.049217 5.266903 6.580525 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411786 1.403418 0.000000 29 C 2.792048 2.430777 1.404094 0.000000 30 C 2.418437 2.791779 2.411564 1.383837 0.000000 31 C 3.713396 2.448878 1.424641 2.450695 3.713886 32 H 12.394342 13.643236 13.874252 12.881867 11.556135 33 H 9.463456 10.816099 11.395139 10.720128 9.354959 34 H 9.148435 10.440555 10.827173 9.991498 8.635935 35 H 11.666315 12.739849 12.682938 11.529712 10.339114 36 H 6.254799 7.331053 7.328804 6.238186 4.937199 37 H 2.860668 4.191044 5.246942 5.290743 4.308393 38 H 1.085048 2.130554 3.388773 3.877020 3.408412 39 H 2.147303 1.084347 2.158893 3.412470 3.876106 40 H 3.876634 3.412281 2.159203 1.084609 2.147423 41 H 3.397251 3.876105 3.398593 2.145858 1.084408 42 H 8.145200 9.299107 9.439601 8.449086 7.165528 43 H 7.553450 8.811372 9.209512 8.435360 7.114286 31 32 33 34 35 31 C 0.000000 32 H 15.228084 0.000000 33 H 12.808308 4.164154 0.000000 34 H 12.216568 4.935407 3.589958 0.000000 35 H 13.919422 5.386843 6.996985 4.274200 0.000000 36 H 8.643639 6.717017 5.448204 4.528361 5.949256 37 H 6.572115 10.621558 7.176770 7.186638 10.484543 38 H 4.577369 12.383676 9.172465 9.049697 11.911495 39 H 2.671292 14.521729 11.521983 11.255660 13.715494 40 H 2.673234 13.233950 11.363316 10.509541 11.665953 41 H 4.593535 10.819630 8.944677 8.074321 9.456277 42 H 10.759555 4.605822 3.834642 4.499884 6.087099 43 H 10.581309 5.162527 2.767909 4.406639 7.144860 36 37 38 39 40 36 H 0.000000 37 H 5.540968 0.000000 38 H 6.601097 2.178670 0.000000 39 H 8.330535 4.630377 2.454513 0.000000 40 H 6.568114 6.318427 4.961574 4.306532 0.000000 41 H 4.132379 4.798674 4.301477 4.960447 2.479995 42 H 2.718159 6.914447 8.293506 10.216723 8.813667 43 H 3.392984 5.857475 7.480051 9.613348 8.997522 41 42 43 41 H 0.000000 42 H 6.461658 0.000000 43 H 6.643454 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450100 0.0570257 0.0542936 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4426636828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000115 -0.000025 0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000003 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2794 1236. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000482 -0.000004401 -0.000005996 2 9 0.000003353 0.000001815 -0.000000027 3 9 0.000012303 0.000005994 0.000007331 4 8 -0.000005687 -0.000001862 0.000008875 5 1 0.000008959 0.000000828 0.000002586 6 7 -0.000004907 -0.000002654 0.000009217 7 7 0.000000396 0.000002561 0.000002375 8 7 -0.000007473 -0.000000508 0.000002753 9 7 -0.000002002 0.000000368 0.000003547 10 7 0.000001050 0.000004486 0.000002965 11 6 0.000006646 -0.000002960 -0.000000379 12 6 0.000005340 -0.000010217 -0.000003793 13 6 0.000010986 -0.000002402 -0.000003443 14 6 0.000002694 -0.000004588 -0.000004989 15 6 0.000000028 0.000000154 0.000001682 16 6 0.000001326 -0.000001820 -0.000003788 17 6 -0.000002090 -0.000004695 -0.000001258 18 6 0.000001341 0.000006975 -0.000002759 19 6 0.000008818 -0.000003378 0.000004273 20 6 -0.000012731 -0.000004491 -0.000015302 21 6 -0.000004613 0.000001451 0.000008218 22 6 -0.000000596 0.000002798 -0.000000811 23 6 -0.000002537 0.000002173 0.000003970 24 6 0.000001340 0.000001621 -0.000010397 25 6 -0.000001603 -0.000002310 0.000002417 26 6 -0.000003330 -0.000000380 -0.000001635 27 6 -0.000001848 -0.000002786 0.000001848 28 6 0.000000305 0.000005379 0.000005956 29 6 -0.000000841 0.000004652 -0.000003452 30 6 -0.000001472 0.000006596 0.000000676 31 6 -0.000009160 -0.000001319 -0.000009938 32 1 0.000001848 -0.000002394 0.000004056 33 1 -0.000000069 -0.000000029 0.000000383 34 1 0.000003000 0.000003548 0.000001199 35 1 0.000004744 -0.000002736 0.000000138 36 1 0.000000537 -0.000003110 -0.000001775 37 1 -0.000002620 0.000002823 -0.000001655 38 1 -0.000003526 0.000004084 0.000000751 39 1 -0.000003171 0.000004121 -0.000002526 40 1 -0.000000022 -0.000000329 -0.000001578 41 1 -0.000000356 -0.000000895 0.000000093 42 1 -0.000000692 -0.000003225 -0.000000197 43 1 -0.000003185 0.000001059 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015302 RMS 0.000004477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019013 RMS 0.000003260 Search for a local minimum. Step number 15 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.12D-08 DEPred=-1.79D-08 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.01D-03 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00198 0.00587 0.00909 0.01031 0.01186 Eigenvalues --- 0.01191 0.01528 0.01580 0.01684 0.01787 Eigenvalues --- 0.01805 0.01827 0.02000 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02155 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02209 0.02216 Eigenvalues --- 0.02237 0.02287 0.02304 0.02350 0.02387 Eigenvalues --- 0.02450 0.02479 0.02484 0.03602 0.04960 Eigenvalues --- 0.05229 0.05514 0.06375 0.06990 0.07355 Eigenvalues --- 0.08269 0.08551 0.09311 0.12645 0.13311 Eigenvalues --- 0.15678 0.15836 0.15978 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16026 0.16103 0.16222 Eigenvalues --- 0.16367 0.17711 0.20391 0.22005 0.22253 Eigenvalues --- 0.22829 0.22983 0.23465 0.23631 0.23958 Eigenvalues --- 0.24028 0.24057 0.24840 0.24953 0.24969 Eigenvalues --- 0.25012 0.25063 0.25500 0.26067 0.26143 Eigenvalues --- 0.26551 0.28785 0.32158 0.33369 0.34182 Eigenvalues --- 0.34266 0.34671 0.34856 0.35023 0.35072 Eigenvalues --- 0.35141 0.35181 0.35264 0.35458 0.35611 Eigenvalues --- 0.35859 0.36136 0.37402 0.38133 0.39196 Eigenvalues --- 0.40276 0.41100 0.41461 0.41917 0.42294 Eigenvalues --- 0.43414 0.44428 0.44740 0.45197 0.45823 Eigenvalues --- 0.46315 0.46601 0.46672 0.47069 0.48873 Eigenvalues --- 0.48909 0.50839 0.51122 0.51632 0.52949 Eigenvalues --- 0.53243 0.54277 0.54987 0.55451 0.56413 Eigenvalues --- 0.58873 0.65596 1.22575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.18898000D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05618 -0.28856 0.23237 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37603 0.00000 0.00001 0.00000 0.00001 3.37604 R2 3.19197 -0.00000 -0.00001 0.00001 0.00000 3.19197 R3 2.55268 -0.00000 -0.00001 0.00000 -0.00000 2.55267 R4 2.59542 0.00001 0.00002 0.00001 0.00003 2.59545 R5 1.82747 -0.00001 -0.00001 -0.00000 -0.00001 1.82745 R6 2.67657 -0.00000 0.00002 -0.00003 -0.00001 2.67657 R7 2.57145 0.00000 0.00000 -0.00000 0.00000 2.57146 R8 2.49914 -0.00001 -0.00000 -0.00001 -0.00001 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 0.00000 -0.00000 2.50387 R11 2.55151 0.00000 0.00000 0.00001 0.00001 2.55152 R12 2.72708 -0.00001 -0.00001 -0.00001 -0.00002 2.72706 R13 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R14 2.53736 -0.00001 -0.00000 -0.00001 -0.00001 2.53735 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 -0.00000 0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 -0.00001 0.00000 -0.00001 2.93075 R19 2.05664 -0.00000 -0.00001 -0.00000 -0.00001 2.05664 R20 2.06506 -0.00000 -0.00001 -0.00000 -0.00001 2.06505 R21 2.94904 0.00000 -0.00003 0.00004 0.00000 2.94904 R22 2.79110 -0.00000 0.00001 -0.00001 0.00001 2.79110 R23 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00001 -0.00001 -0.00000 2.63511 R25 2.62339 0.00000 0.00000 -0.00000 0.00000 2.62340 R26 2.04696 -0.00000 -0.00000 -0.00001 -0.00001 2.04695 R27 2.63846 0.00000 0.00001 0.00000 0.00001 2.63847 R28 2.60826 0.00000 0.00001 -0.00001 0.00000 2.60826 R29 2.05822 -0.00000 -0.00000 -0.00000 -0.00001 2.05822 R30 2.58768 -0.00001 -0.00001 -0.00000 -0.00001 2.58767 R31 2.60793 -0.00001 -0.00000 -0.00001 -0.00001 2.60792 R32 2.05036 -0.00000 -0.00000 -0.00000 -0.00001 2.05036 R33 2.65142 -0.00000 -0.00000 -0.00000 -0.00000 2.65142 R34 2.04394 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 R35 2.76897 0.00000 0.00000 0.00000 0.00001 2.76897 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 -0.00001 0.00000 -0.00001 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04912 -0.00000 -0.00001 -0.00000 -0.00001 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69218 -0.00000 -0.00001 -0.00000 -0.00001 2.69217 R44 2.61507 -0.00000 -0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 -0.00001 0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.54885 -0.00001 -0.00000 -0.00001 -0.00001 1.54884 A2 1.89613 0.00000 -0.00000 0.00000 0.00000 1.89613 A3 1.78268 0.00000 0.00000 0.00001 0.00001 1.78269 A4 1.77505 -0.00000 0.00000 -0.00001 -0.00001 1.77504 A5 1.91580 0.00000 -0.00000 0.00001 0.00001 1.91581 A6 2.10585 -0.00000 -0.00000 -0.00001 -0.00002 2.10583 A7 2.25380 0.00000 0.00001 -0.00000 0.00001 2.25380 A8 1.95271 -0.00001 0.00000 -0.00001 -0.00001 1.95270 A9 2.02159 0.00000 -0.00000 0.00000 -0.00000 2.02159 A10 2.14701 0.00000 0.00000 0.00001 0.00001 2.14702 A11 2.11454 -0.00000 -0.00000 -0.00001 -0.00001 2.11453 A12 1.92953 -0.00000 -0.00000 -0.00001 -0.00001 1.92951 A13 2.21872 0.00000 0.00001 -0.00000 0.00001 2.21872 A14 2.13494 0.00000 -0.00001 0.00002 0.00001 2.13494 A15 1.94375 -0.00001 -0.00002 -0.00002 -0.00004 1.94371 A16 1.88172 0.00000 -0.00000 0.00001 0.00001 1.88172 A17 1.91140 0.00000 0.00002 0.00001 0.00003 1.91142 A18 1.92816 0.00000 0.00001 -0.00001 -0.00000 1.92816 A19 1.88669 0.00000 -0.00001 0.00000 -0.00000 1.88669 A20 1.91212 -0.00000 -0.00000 0.00001 0.00001 1.91213 A21 1.81923 -0.00000 -0.00002 -0.00001 -0.00002 1.81920 A22 1.94301 0.00001 -0.00000 0.00004 0.00003 1.94304 A23 1.95900 -0.00001 -0.00001 -0.00002 -0.00003 1.95897 A24 1.89904 -0.00001 0.00002 -0.00003 -0.00001 1.89903 A25 1.93110 0.00001 0.00002 0.00001 0.00003 1.93113 A26 1.91026 0.00000 -0.00001 0.00001 -0.00000 1.91026 A27 2.08984 0.00000 0.00002 -0.00001 0.00001 2.08985 A28 2.12188 -0.00000 -0.00000 -0.00001 -0.00001 2.12187 A29 2.06517 -0.00000 -0.00002 0.00001 -0.00001 2.06516 A30 2.07754 0.00000 0.00001 -0.00001 -0.00000 2.07753 A31 2.12490 -0.00000 -0.00001 -0.00001 -0.00002 2.12489 A32 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A33 2.06659 0.00000 -0.00000 0.00001 0.00001 2.06660 A34 2.08696 -0.00000 0.00000 -0.00001 -0.00000 2.08696 A35 2.12900 -0.00000 -0.00000 0.00000 0.00000 2.12900 A36 2.06286 -0.00000 0.00001 -0.00001 -0.00000 2.06286 A37 2.07018 -0.00000 -0.00001 0.00001 -0.00001 2.07017 A38 2.14947 0.00000 0.00001 0.00000 0.00001 2.14948 A39 2.09984 0.00000 -0.00001 0.00001 -0.00000 2.09984 A40 2.05464 -0.00000 -0.00002 0.00001 -0.00001 2.05464 A41 2.09684 -0.00000 -0.00000 -0.00000 -0.00001 2.09684 A42 2.13003 0.00000 0.00002 -0.00001 0.00001 2.13005 A43 2.23320 -0.00002 0.00001 -0.00005 -0.00004 2.23316 A44 2.04277 0.00001 -0.00001 0.00002 0.00001 2.04278 A45 2.00696 0.00001 -0.00000 0.00003 0.00003 2.00699 A46 1.96747 0.00001 -0.00000 0.00001 0.00001 1.96748 A47 2.18604 -0.00001 0.00001 -0.00003 -0.00002 2.18602 A48 2.12821 0.00001 -0.00001 0.00001 0.00001 2.12822 A49 1.95265 0.00000 0.00000 -0.00000 0.00000 1.95265 A50 2.09827 -0.00000 -0.00000 -0.00000 -0.00001 2.09827 A51 2.23222 -0.00000 -0.00000 0.00000 0.00000 2.23222 A52 2.00290 0.00000 -0.00000 0.00001 0.00001 2.00291 A53 2.09906 -0.00000 0.00000 -0.00001 -0.00001 2.09906 A54 2.18120 -0.00000 -0.00000 -0.00000 -0.00000 2.18120 A55 2.11977 0.00000 0.00000 0.00001 0.00001 2.11978 A56 2.08574 -0.00000 -0.00000 -0.00000 -0.00001 2.08573 A57 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A59 2.10373 0.00000 0.00000 -0.00000 0.00000 2.10374 A60 2.07238 -0.00000 -0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 -0.00000 0.00000 0.00000 2.09045 A62 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A63 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A66 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A67 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A68 2.09114 0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07637 -0.00000 -0.00000 -0.00001 -0.00001 2.07636 A72 2.09945 0.00000 0.00000 0.00001 0.00001 2.09946 A73 3.14161 -0.00000 -0.00000 0.00000 -0.00000 3.14161 A74 3.14164 0.00001 -0.00020 0.00031 0.00011 3.14176 D1 -0.01463 0.00000 0.00002 -0.00001 0.00001 -0.01462 D2 3.06955 0.00000 0.00001 -0.00000 0.00000 3.06955 D3 0.00537 -0.00000 -0.00002 0.00000 -0.00001 0.00536 D4 3.13753 -0.00000 -0.00001 0.00002 0.00002 3.13754 D5 -2.98217 0.00000 0.00014 -0.00019 -0.00005 -2.98222 D6 -0.93779 -0.00000 0.00015 -0.00020 -0.00005 -0.93784 D7 1.21042 -0.00000 0.00013 -0.00018 -0.00005 1.21037 D8 0.00324 -0.00000 0.00002 -0.00007 -0.00004 0.00320 D9 3.13438 -0.00000 0.00000 -0.00001 -0.00001 3.13438 D10 -0.01175 0.00000 -0.00001 0.00005 0.00005 -0.01170 D11 3.13377 0.00000 -0.00001 0.00001 0.00001 3.13377 D12 -0.01328 -0.00000 0.00002 -0.00001 0.00001 -0.01327 D13 -3.03318 -0.00000 0.00001 -0.00003 -0.00002 -3.03320 D14 0.00623 0.00000 -0.00003 0.00005 0.00002 0.00625 D15 -3.12513 -0.00000 -0.00000 -0.00001 -0.00001 -3.12514 D16 0.01665 -0.00000 -0.00001 -0.00003 -0.00004 0.01662 D17 -3.12864 0.00000 -0.00001 0.00001 0.00000 -3.12864 D18 3.02321 -0.00000 0.00000 -0.00001 -0.00001 3.02320 D19 -0.12208 0.00000 -0.00000 0.00003 0.00003 -0.12205 D20 1.72645 0.00000 0.00001 0.00003 0.00004 1.72649 D21 -0.39152 0.00000 0.00001 0.00005 0.00006 -0.39145 D22 -2.47086 -0.00000 0.00001 0.00002 0.00003 -2.47083 D23 -1.26732 -0.00000 0.00000 0.00000 0.00000 -1.26732 D24 2.89789 0.00000 0.00000 0.00002 0.00003 2.89792 D25 0.81855 -0.00000 -0.00000 -0.00000 -0.00001 0.81854 D26 0.02001 0.00000 -0.00001 0.00001 -0.00000 0.02001 D27 -3.06633 0.00000 -0.00000 0.00001 0.00000 -3.06633 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00000 -0.01622 D29 3.13141 -0.00000 -0.00001 -0.00001 -0.00002 3.13139 D30 1.18762 0.00001 -0.00002 0.00001 -0.00001 1.18762 D31 -0.88696 -0.00000 -0.00002 -0.00001 -0.00003 -0.88699 D32 -2.98623 -0.00000 -0.00003 -0.00001 -0.00004 -2.98627 D33 -3.00489 0.00000 -0.00002 -0.00000 -0.00003 -3.00492 D34 1.20371 -0.00000 -0.00002 -0.00003 -0.00005 1.20366 D35 -0.89556 -0.00000 -0.00003 -0.00003 -0.00006 -0.89561 D36 -0.91286 0.00000 -0.00003 0.00001 -0.00001 -0.91287 D37 -2.98745 -0.00000 -0.00002 -0.00001 -0.00004 -2.98748 D38 1.19648 -0.00000 -0.00004 -0.00001 -0.00005 1.19643 D39 -0.08395 -0.00000 0.00001 -0.00001 -0.00000 -0.08395 D40 -3.10305 -0.00000 0.00001 0.00003 0.00004 -3.10301 D41 1.91128 -0.00000 -0.00000 -0.00001 -0.00001 1.91127 D42 -1.10782 -0.00000 -0.00000 0.00003 0.00003 -1.10779 D43 -2.25981 0.00000 0.00003 -0.00001 0.00001 -2.25980 D44 1.00427 0.00000 0.00003 0.00003 0.00006 1.00433 D45 0.20838 -0.00000 0.00003 -0.00007 -0.00004 0.20834 D46 -2.95868 -0.00000 0.00001 -0.00005 -0.00004 -2.95871 D47 -1.81574 -0.00000 0.00005 -0.00005 -0.00001 -1.81575 D48 1.30039 -0.00000 0.00002 -0.00003 -0.00001 1.30039 D49 2.37490 0.00000 0.00002 -0.00003 -0.00002 2.37489 D50 -0.79215 0.00000 -0.00001 -0.00001 -0.00002 -0.79217 D51 -3.04063 0.00000 -0.00001 0.00003 0.00001 -3.04061 D52 0.04458 0.00000 -0.00000 0.00001 0.00000 0.04459 D53 -0.01757 -0.00000 -0.00002 -0.00001 -0.00003 -0.01760 D54 3.06764 -0.00000 -0.00000 -0.00004 -0.00004 3.06760 D55 -0.01069 0.00000 0.00003 -0.00002 0.00001 -0.01068 D56 3.06900 -0.00000 0.00002 -0.00007 -0.00005 3.06895 D57 -3.03147 0.00000 0.00003 0.00003 0.00005 -3.03142 D58 0.04823 -0.00000 0.00002 -0.00003 -0.00001 0.04822 D59 -3.13973 -0.00000 -0.00000 -0.00000 -0.00001 -3.13974 D60 -0.03637 0.00000 -0.00000 0.00004 0.00004 -0.03633 D61 0.05675 0.00000 -0.00002 0.00002 0.00000 0.05676 D62 -3.12307 0.00000 -0.00002 0.00007 0.00005 -3.12302 D63 -3.12012 0.00000 0.00002 0.00002 0.00004 -3.12008 D64 0.05957 0.00000 0.00003 -0.00002 0.00001 0.05958 D65 0.06014 -0.00000 0.00002 -0.00003 -0.00001 0.06012 D66 -3.04336 -0.00000 0.00003 -0.00007 -0.00004 -3.04340 D67 -0.02937 -0.00000 -0.00001 -0.00001 -0.00003 -0.02940 D68 3.07227 -0.00000 -0.00002 0.00003 0.00000 3.07227 D69 3.05380 -0.00000 -0.00001 -0.00001 -0.00002 3.05378 D70 -0.02443 0.00000 -0.00001 0.00004 0.00004 -0.02439 D71 0.03413 -0.00000 -0.00002 -0.00001 -0.00003 0.03410 D72 3.11331 -0.00000 -0.00003 -0.00001 -0.00004 3.11327 D73 -3.08245 -0.00000 0.00001 -0.00003 -0.00003 -3.08247 D74 -0.00326 -0.00000 -0.00000 -0.00003 -0.00004 -0.00330 D75 0.00484 0.00000 0.00002 -0.00000 0.00001 0.00485 D76 3.14008 0.00000 0.00002 0.00000 0.00003 3.14010 D77 -3.12642 0.00000 0.00000 -0.00002 -0.00002 -3.12644 D78 0.00882 0.00000 0.00001 -0.00002 -0.00000 0.00881 D79 -3.08499 -0.00000 -0.00013 -0.00018 -0.00030 -3.08529 D80 0.05364 -0.00000 -0.00013 -0.00018 -0.00030 0.05334 D81 0.06329 -0.00000 -0.00014 -0.00018 -0.00032 0.06297 D82 -3.08127 -0.00000 -0.00014 -0.00018 -0.00032 -3.08159 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00438 -0.00000 -0.00001 -0.00001 -0.00002 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 0.00000 -0.00000 -0.00001 -0.00002 -3.13428 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 -0.00000 0.00001 0.00000 -0.00064 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00001 -3.14017 D93 3.13536 0.00000 0.00000 0.00001 0.00002 3.13538 D94 -0.00416 -0.00000 0.00000 0.00000 0.00001 -0.00415 D95 -0.00029 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D96 -3.14047 -0.00000 0.00001 -0.00002 -0.00001 -3.14048 D97 3.13924 -0.00000 0.00000 0.00000 0.00001 3.13924 D98 -0.00094 -0.00000 0.00001 -0.00001 -0.00000 -0.00095 D99 0.00020 0.00000 -0.00000 0.00001 0.00000 0.00021 D100 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D101 3.14038 0.00000 -0.00001 0.00002 0.00001 3.14039 D102 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D103 0.00083 -0.00000 0.00000 -0.00001 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14077 -0.00000 -0.00000 -0.00000 -0.00001 -3.14078 D106 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001101 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-4.681870D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175779 5.357338 7.775173 2 9 0 0.039438 7.367768 1.070528 3 9 0 2.829150 10.167634 4.825048 4 8 0 2.569278 5.935570 5.052270 5 1 0 1.619717 5.752552 5.047953 6 7 0 4.946041 6.168469 1.651856 7 7 0 4.798823 8.214967 2.635965 8 7 0 4.641398 7.222440 3.555043 9 7 0 1.773101 7.738306 8.786708 10 7 0 0.082906 9.097262 16.079690 11 6 0 4.981478 7.522474 1.521204 12 6 0 4.720417 6.019773 2.946439 13 6 0 4.279679 7.531770 4.917398 14 6 0 2.760102 7.335113 5.157111 15 6 0 1.972686 8.099982 4.047913 16 6 0 1.291135 7.382826 3.062818 17 6 0 0.697457 8.074049 2.015454 18 6 0 0.724695 9.467944 1.939724 19 6 0 1.427004 10.159872 2.905661 20 6 0 2.046193 9.487042 3.924966 21 6 0 2.370659 7.854600 6.483746 22 6 0 2.086605 7.135459 7.626851 23 6 0 1.806254 5.512937 9.416013 24 6 0 1.626324 6.854184 9.786531 25 6 0 1.295649 7.315228 11.137506 26 6 0 1.202192 6.420527 12.213903 27 6 0 0.890207 6.872911 13.484813 28 6 0 0.665205 8.241069 13.701853 29 6 0 0.757391 9.145104 12.631476 30 6 0 1.069978 8.681460 11.365647 31 6 0 0.345261 8.711362 15.008010 32 1 0 5.156430 8.018898 0.576527 33 1 0 4.611222 5.090775 3.486690 34 1 0 1.257397 6.300156 3.066577 35 1 0 0.163275 9.958212 1.145549 36 1 0 2.317788 8.932552 6.595331 37 1 0 1.725631 4.634309 10.041618 38 1 0 1.378577 5.360143 12.066271 39 1 0 0.820788 6.176310 14.312900 40 1 0 0.583260 10.202009 12.801769 41 1 0 1.143798 9.372178 10.532943 42 1 0 4.565293 8.563838 5.111592 43 1 0 4.819338 6.868625 5.597962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318336 0.000000 3 F 5.680588 5.451437 0.000000 4 O 2.811297 4.930066 4.246119 0.000000 5 H 2.811250 4.574506 4.583160 0.967047 0.000000 6 N 6.769586 5.084390 5.526635 4.155245 4.771886 7 N 6.438778 5.081346 3.533356 4.000632 4.689124 8 N 5.231384 5.231823 3.683927 2.862063 3.676943 9 N 2.618084 7.917216 4.765671 4.222533 4.236158 10 N 9.345168 15.108540 11.634196 11.738072 11.629621 11 C 7.188316 4.964957 4.748133 4.561294 5.183823 12 C 5.498242 5.219933 4.930600 3.011480 3.755277 13 C 4.161902 5.727561 3.010040 2.343399 3.202820 14 C 3.332758 4.909505 2.852754 1.416378 1.953686 15 C 4.632041 3.624693 2.369104 2.459540 2.575867 16 C 5.204948 2.352911 3.636771 2.772386 2.589695 17 C 6.537607 1.350817 4.101345 4.159214 3.928862 18 C 7.283899 2.373988 3.639147 5.056490 4.926082 19 C 6.880199 3.617858 2.376998 4.874162 4.904184 20 C 5.647596 4.082427 1.373453 3.762631 3.922932 21 C 2.818169 5.913926 2.882988 2.402342 2.654057 22 C 1.786524 6.872425 4.194705 2.881176 2.963297 23 C 1.689117 8.729785 6.617362 4.450065 4.378603 24 C 2.566712 8.874158 6.086218 4.913882 4.864952 25 C 3.989141 10.145189 7.094714 6.368334 6.295207 26 C 4.666966 11.243845 8.442924 7.307057 7.209116 27 C 6.045631 12.453239 9.466056 8.649027 8.542131 28 C 6.761899 12.676932 9.337664 9.151836 9.055042 29 C 6.320022 11.718784 8.141134 8.427835 8.352415 30 C 5.016383 10.429635 6.934179 7.046030 6.985269 31 C 8.180111 14.005433 10.582209 10.572040 10.468120 32 H 8.233389 5.181855 5.299362 5.573679 6.135008 33 H 4.938980 5.650110 5.544500 2.708183 3.438691 34 H 4.889090 2.570492 4.529902 2.407682 2.087342 35 H 8.316858 2.594487 4.548567 6.101883 5.919253 36 H 3.767539 6.177611 2.218292 3.380264 3.604730 37 H 2.421194 9.528667 7.684272 5.224807 5.118435 38 H 4.364523 11.257451 8.812005 7.137583 7.033415 39 H 6.726708 13.318802 10.487303 9.427324 9.308980 40 H 7.160561 12.081004 8.286934 9.066505 8.999643 41 H 4.978878 9.735223 6.004434 6.624202 6.588878 42 H 4.804798 6.184185 2.380853 3.300816 4.072320 43 H 3.743346 6.602594 3.929593 2.496226 3.433032 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196766 1.361836 0.000000 9 N 7.964800 6.871233 5.988619 0.000000 10 N 15.504525 14.274175 13.459628 7.608621 0.000000 11 C 1.360756 1.324991 2.083789 7.945301 15.441032 12 C 1.322483 2.218427 1.350204 6.763783 14.263931 13 C 3.600887 2.437459 1.443099 4.614884 12.027487 14 C 4.292575 3.359569 2.473579 3.782950 11.383114 15 C 4.279331 3.161308 2.852197 4.756766 12.220045 16 C 4.101685 3.630225 3.390026 5.755135 13.184767 17 C 4.670537 4.150433 4.318593 6.864372 14.114792 18 C 5.365553 4.318937 4.795008 7.139467 14.159376 19 C 5.466895 3.901865 4.402560 6.369496 13.284983 20 C 4.958737 3.294946 3.464153 5.173895 12.318431 21 C 5.729118 4.564128 3.759412 2.382065 9.942845 22 C 6.694177 5.781903 4.807718 1.344239 8.905839 23 C 8.400602 7.888313 6.731375 2.312875 7.760277 24 C 8.812699 7.940219 6.932368 1.342707 6.856922 25 C 10.228293 9.238937 8.288329 2.435818 5.391806 26 C 11.208781 10.387139 9.351313 3.715931 4.833427 27 C 12.528563 11.609302 10.620449 4.858045 3.511817 28 C 12.954676 11.812762 10.945568 5.063482 2.593501 29 C 12.122590 10.821671 10.058020 4.218174 3.513887 30 C 10.756241 9.504170 8.711447 2.834581 4.834191 31 C 14.353408 13.158576 12.322505 6.456792 1.168866 32 H 2.150508 2.099431 3.125886 8.884409 16.347831 33 H 2.154099 3.243378 2.132974 6.569212 13.969296 34 H 3.952831 4.048904 3.541281 5.920652 13.362048 35 H 6.123182 5.171900 5.774401 8.118302 14.959153 36 H 6.243862 4.727266 4.191300 2.554416 9.745506 37 H 9.116622 8.781191 7.568076 3.348410 7.686013 38 H 11.038126 10.429706 9.303502 4.070239 5.634923 39 H 13.316148 12.503268 11.463984 5.821128 3.492560 40 H 12.634234 11.183152 10.528450 4.858628 3.495080 41 H 10.178139 8.778418 8.096028 2.472832 5.653978 42 H 4.225225 2.510971 2.056206 4.688744 11.860671 43 H 4.009741 3.253688 2.080953 4.494886 11.716110 11 12 13 14 15 11 C 0.000000 12 C 2.087477 0.000000 13 C 3.467959 2.522908 0.000000 14 C 4.264908 3.234196 1.550888 0.000000 15 C 3.971222 3.618085 2.530037 1.560567 0.000000 16 C 4.001838 3.692077 3.520377 2.558555 1.396151 17 C 4.347569 4.612049 4.641946 3.830214 2.399535 18 C 4.698958 5.373002 5.025258 4.363877 2.805933 19 C 4.637550 5.290430 4.369412 3.850382 2.417779 20 C 4.272411 4.486752 3.129931 2.580435 1.394438 21 C 5.617251 4.626067 2.490386 1.476988 2.480298 22 C 6.768234 5.485250 3.508243 2.567698 3.708379 23 C 8.743472 7.113692 5.516435 4.729524 5.961292 24 C 8.945351 7.553576 5.586401 4.790436 5.882492 25 C 10.300561 8.972225 6.902251 6.157121 7.164953 26 C 11.394345 9.920907 7.996547 7.284357 8.372432 27 C 12.660504 11.245251 9.237057 8.547558 9.577711 28 C 12.942751 11.707170 9.525449 8.844318 9.743098 29 C 11.996415 10.921227 8.632286 7.946889 8.731940 30 C 10.656272 9.554755 7.294100 6.573819 7.396096 31 C 14.310901 13.109849 10.894565 10.235513 11.097118 32 H 1.081416 3.130990 4.455239 5.214567 4.710980 33 H 3.148553 1.080199 2.848737 3.354699 4.041308 34 H 4.213195 3.476429 3.751879 2.774813 2.171182 35 H 5.411933 6.286657 6.087631 5.451311 3.892391 36 H 5.901722 5.250840 2.937119 2.194523 2.702149 37 H 9.567627 7.824948 6.416858 5.676520 6.927945 38 H 11.351432 9.735211 8.014907 7.317486 8.494336 39 H 13.518543 12.017822 10.103300 9.430389 10.507014 40 H 12.400620 11.477573 9.108073 8.449765 9.109282 41 H 9.967981 9.032490 6.689933 5.971737 6.660417 42 H 3.761453 3.344281 1.088325 2.184160 2.840456 43 H 4.132041 2.785841 1.092776 2.156946 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396216 0.000000 19 C 2.784806 2.382302 1.380230 0.000000 20 C 2.396068 2.731644 2.384933 1.369335 0.000000 21 C 3.618106 4.776337 5.095116 4.359754 3.052458 22 C 4.639436 5.856488 6.295926 5.645509 4.385832 23 C 6.642659 7.909298 8.526825 8.007654 6.782528 24 C 6.752788 7.920890 8.319679 7.636339 6.439424 25 C 8.074973 9.173084 9.463581 8.710484 7.569731 26 C 9.201972 10.343947 10.727231 10.033773 8.878194 27 C 10.442162 11.533693 11.834300 11.091020 9.978008 28 C 10.691933 11.687636 11.826091 10.991811 9.952240 29 C 9.744215 10.670083 10.696675 9.801511 8.808021 30 C 8.406685 9.377304 9.464978 8.595612 7.547562 31 C 12.056007 13.012944 13.095666 12.236634 11.239604 32 H 4.639692 4.685723 4.857810 4.890527 4.800112 33 H 4.056618 5.136343 6.054568 6.014364 5.108681 34 H 1.083202 2.136607 3.404181 3.866790 3.393417 35 H 3.403028 2.142932 1.089161 2.176160 3.390066 36 H 3.991781 4.933333 4.949673 3.989170 2.740816 37 H 7.513108 8.792512 9.487180 9.030111 7.814423 38 H 9.228275 10.433030 10.947536 10.341978 9.151932 39 H 11.324366 12.443625 12.803889 12.097990 10.971406 40 H 10.163467 10.994809 10.887739 9.932101 9.024909 41 H 7.731883 8.627397 8.603966 7.673077 6.670298 42 H 4.038858 4.978566 5.062444 4.154794 2.933641 43 H 4.374881 5.592613 6.074970 5.439551 4.164775 21 22 23 24 25 21 C 0.000000 22 C 1.380050 0.000000 23 C 3.794750 2.431518 0.000000 24 C 3.530334 2.226027 1.403069 0.000000 25 C 4.806668 3.603142 2.544112 1.465278 0.000000 26 C 6.021343 4.725924 3.002798 2.502015 1.402802 27 C 7.222907 5.984649 4.386776 3.770876 2.422783 28 C 7.426910 6.336277 5.207026 4.263443 2.798306 29 C 6.485570 5.554436 4.963059 3.754606 2.422832 30 C 5.119417 4.171600 3.792455 2.478319 1.403413 31 C 8.803372 7.745790 6.605668 5.688064 4.222941 32 H 6.533204 7.740243 9.779573 9.931888 11.266547 33 H 4.652010 5.262638 6.572895 7.190774 8.629960 34 H 3.915698 4.709715 6.421549 6.752839 8.134601 35 H 6.147689 7.326282 9.532074 9.297423 10.397444 36 H 1.085001 2.084951 4.462251 3.870594 4.928678 37 H 4.841982 3.495305 1.081604 2.236688 2.927999 38 H 6.194443 4.833374 2.688888 2.736924 2.166065 39 H 8.155637 6.872083 5.038920 4.647195 3.406722 40 H 6.972986 6.200287 5.911553 4.624670 3.407459 41 H 4.494912 3.786446 4.071870 2.670254 2.149325 42 H 2.683700 3.809290 5.953851 5.780615 6.968590 43 H 2.784383 3.414003 5.049166 5.266845 6.580455 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411788 1.403420 0.000000 29 C 2.792048 2.430779 1.404096 0.000000 30 C 2.418437 2.791779 2.411564 1.383835 0.000000 31 C 3.713393 2.448877 1.424636 2.450693 3.713881 32 H 12.394326 13.643233 13.874244 12.881836 11.556090 33 H 9.463296 10.815934 11.394953 10.719921 9.354753 34 H 9.148284 10.440427 10.827138 9.991548 8.635989 35 H 11.666320 12.739896 12.683110 11.529989 10.339372 36 H 6.254852 7.331103 7.328836 6.238194 4.937205 37 H 2.860661 4.191045 5.246955 5.290758 4.308406 38 H 1.085045 2.130548 3.388770 3.877017 3.408410 39 H 2.147301 1.084343 2.158892 3.412469 3.876103 40 H 3.876631 3.412281 2.159202 1.084606 2.147419 41 H 3.397245 3.876103 3.398595 2.145859 1.084406 42 H 8.145370 9.299265 9.439675 8.449062 7.165492 43 H 7.553490 8.811385 9.209423 8.435169 7.114089 31 32 33 34 35 31 C 0.000000 32 H 15.228085 0.000000 33 H 12.808118 4.164157 0.000000 34 H 12.216535 4.935270 3.589880 0.000000 35 H 13.919611 5.386681 6.996937 4.274205 0.000000 36 H 8.643666 6.717042 5.448187 4.528360 5.949288 37 H 6.572125 10.621383 7.176495 7.186479 10.484510 38 H 4.577362 12.383674 9.172337 9.049464 11.911397 39 H 2.671290 14.521738 11.521832 11.255477 13.715475 40 H 2.673233 13.233911 11.363094 10.509656 11.666331 41 H 4.593535 10.819557 8.944447 8.074457 9.456640 42 H 10.759625 4.605781 3.834655 4.499835 6.086998 43 H 10.581212 5.162516 2.767948 4.406642 7.144820 36 37 38 39 40 36 H 0.000000 37 H 5.540978 0.000000 38 H 6.601167 2.178646 0.000000 39 H 8.330592 4.630373 2.454507 0.000000 40 H 6.568103 6.318443 4.961568 4.306529 0.000000 41 H 4.132350 4.798680 4.301470 4.960442 2.479998 42 H 2.718218 6.914480 8.293756 10.216931 8.813570 43 H 3.392976 5.857411 7.480199 9.613420 8.997257 41 42 43 41 H 0.000000 42 H 6.461509 0.000000 43 H 6.643148 1.781808 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450218 0.0570255 0.0542939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4546368253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000215 -0.000113 0.000047 Rot= 1.000000 0.000002 -0.000001 -0.000008 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 770 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2582 1218. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001772 -0.000001667 0.000001016 2 9 0.000002214 0.000000653 0.000000212 3 9 0.000005406 0.000002167 0.000003939 4 8 -0.000004316 -0.000001124 0.000000785 5 1 0.000001701 -0.000000927 -0.000000147 6 7 0.000002841 -0.000003001 0.000001793 7 7 0.000002379 -0.000003123 0.000002043 8 7 -0.000000111 -0.000001142 0.000004433 9 7 -0.000001179 -0.000000269 -0.000000921 10 7 -0.000002584 0.000003223 -0.000000038 11 6 0.000001557 -0.000003451 -0.000000599 12 6 0.000000073 -0.000002534 -0.000002588 13 6 0.000005507 -0.000000375 -0.000000629 14 6 0.000001299 -0.000000894 0.000001394 15 6 0.000001329 -0.000000883 0.000000767 16 6 0.000000085 0.000000246 -0.000001266 17 6 0.000002144 -0.000002601 -0.000002346 18 6 0.000002451 0.000002537 -0.000001173 19 6 0.000004781 -0.000001512 0.000002073 20 6 -0.000003162 -0.000001962 -0.000007578 21 6 -0.000001513 0.000000288 0.000000865 22 6 0.000000987 0.000002575 -0.000000639 23 6 -0.000001811 0.000001029 0.000001503 24 6 -0.000001242 0.000000309 -0.000001608 25 6 -0.000001562 0.000000050 0.000001449 26 6 -0.000002447 0.000000752 -0.000000768 27 6 -0.000002717 0.000000812 0.000000457 28 6 -0.000002331 0.000002719 0.000000849 29 6 -0.000001177 0.000002916 -0.000001851 30 6 -0.000001389 0.000003368 0.000000133 31 6 -0.000002112 0.000001522 -0.000003290 32 1 0.000002284 -0.000002937 0.000001782 33 1 -0.000000282 -0.000000531 0.000001164 34 1 0.000001126 0.000000206 0.000001238 35 1 0.000003308 -0.000001031 -0.000000900 36 1 0.000000658 -0.000000816 -0.000001005 37 1 -0.000002903 0.000001376 -0.000000091 38 1 -0.000003153 0.000002160 0.000000526 39 1 -0.000003385 0.000002578 -0.000000868 40 1 -0.000000584 0.000001342 -0.000001213 41 1 -0.000000392 0.000000637 -0.000000360 42 1 0.000000947 -0.000002102 0.000000641 43 1 -0.000000953 -0.000000582 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007578 RMS 0.000002079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006066 RMS 0.000000807 Search for a local minimum. Step number 16 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.81D-09 DEPred=-4.68D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.94D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00590 0.00898 0.01035 0.01175 Eigenvalues --- 0.01242 0.01523 0.01584 0.01657 0.01788 Eigenvalues --- 0.01804 0.01827 0.02003 0.02041 0.02049 Eigenvalues --- 0.02068 0.02120 0.02127 0.02158 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02237 0.02288 0.02296 0.02343 0.02439 Eigenvalues --- 0.02464 0.02479 0.02522 0.03600 0.04966 Eigenvalues --- 0.05241 0.05537 0.06446 0.07016 0.07452 Eigenvalues --- 0.08354 0.08552 0.09241 0.12646 0.13468 Eigenvalues --- 0.15481 0.15832 0.15912 0.15990 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16050 0.16128 Eigenvalues --- 0.16333 0.17566 0.20493 0.22051 0.22430 Eigenvalues --- 0.22930 0.23004 0.23427 0.23641 0.23915 Eigenvalues --- 0.24020 0.24358 0.24593 0.24889 0.24959 Eigenvalues --- 0.25015 0.25081 0.25475 0.26089 0.26131 Eigenvalues --- 0.26383 0.29510 0.32276 0.33900 0.34119 Eigenvalues --- 0.34294 0.34669 0.34857 0.35026 0.35074 Eigenvalues --- 0.35142 0.35185 0.35287 0.35457 0.35626 Eigenvalues --- 0.35921 0.36173 0.37036 0.37878 0.39366 Eigenvalues --- 0.40294 0.41300 0.41466 0.41749 0.42300 Eigenvalues --- 0.43396 0.44266 0.44671 0.44876 0.45485 Eigenvalues --- 0.45719 0.46410 0.46664 0.46717 0.48678 Eigenvalues --- 0.48907 0.50836 0.51111 0.51639 0.52058 Eigenvalues --- 0.53135 0.54503 0.54801 0.54986 0.56183 Eigenvalues --- 0.58821 0.65671 1.22489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.67153084D-10. 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: 1.14532 -0.14532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37604 0.00000 0.00000 0.00001 0.00001 3.37605 R2 3.19197 0.00000 0.00000 -0.00000 0.00000 3.19197 R3 2.55267 -0.00000 -0.00000 -0.00000 -0.00000 2.55267 R4 2.59545 0.00001 0.00000 0.00001 0.00002 2.59547 R5 1.82745 -0.00000 -0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 -0.00000 0.00000 0.00000 2.67657 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 -0.00000 -0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 -0.00000 -0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 -0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 -0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 -0.00000 -0.00000 -0.00000 2.04128 R18 2.93075 0.00000 -0.00000 0.00001 0.00001 2.93076 R19 2.05664 -0.00000 -0.00000 -0.00000 -0.00000 2.05663 R20 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05822 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 R30 2.58767 -0.00000 -0.00000 -0.00000 -0.00001 2.58766 R31 2.60792 -0.00000 -0.00000 -0.00000 -0.00000 2.60791 R32 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 R33 2.65142 -0.00000 -0.00000 -0.00000 -0.00000 2.65141 R34 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R35 2.76897 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 -0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 -0.00000 -0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 -0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 -0.00000 0.00000 -0.00000 1.54884 A2 1.89613 0.00000 0.00000 0.00001 0.00001 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 -0.00000 0.00000 0.00000 1.77504 A5 1.91581 -0.00000 0.00000 -0.00001 -0.00000 1.91581 A6 2.10583 -0.00000 -0.00000 -0.00000 -0.00000 2.10583 A7 2.25380 0.00000 0.00000 0.00001 0.00001 2.25381 A8 1.95270 0.00000 -0.00000 0.00000 0.00000 1.95270 A9 2.02159 0.00000 -0.00000 0.00000 0.00000 2.02159 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 -0.00000 -0.00000 -0.00000 2.11453 A12 1.92951 0.00000 -0.00000 0.00001 0.00000 1.92952 A13 2.21872 -0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13494 -0.00000 0.00000 -0.00001 -0.00001 2.13494 A15 1.94371 0.00000 -0.00001 0.00001 0.00001 1.94372 A16 1.88172 -0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91142 -0.00000 0.00000 -0.00000 0.00000 1.91143 A18 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A19 1.88669 -0.00000 -0.00000 -0.00001 -0.00001 1.88668 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81920 0.00000 -0.00000 0.00001 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 0.00000 0.00001 1.94305 A23 1.95897 -0.00000 -0.00000 -0.00000 -0.00001 1.95897 A24 1.89903 0.00000 -0.00000 0.00000 0.00000 1.89904 A25 1.93113 0.00000 0.00000 -0.00000 0.00000 1.93113 A26 1.91026 -0.00000 -0.00000 -0.00001 -0.00001 1.91025 A27 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A29 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 A30 2.07753 0.00000 -0.00000 0.00000 0.00000 2.07754 A31 2.12489 -0.00000 -0.00000 -0.00001 -0.00001 2.12488 A32 2.07941 0.00000 0.00000 0.00001 0.00001 2.07942 A33 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 -0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 -0.00000 -0.00000 -0.00001 2.07017 A38 2.14948 0.00000 0.00000 0.00000 0.00001 2.14948 A39 2.09984 0.00000 -0.00000 -0.00000 -0.00000 2.09984 A40 2.05464 -0.00000 -0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00001 2.13005 A43 2.23316 0.00000 -0.00001 0.00000 -0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00001 -0.00000 2.04278 A45 2.00699 0.00000 0.00000 0.00000 0.00001 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 -0.00000 0.00000 0.00000 2.18602 A48 2.12822 0.00000 0.00000 -0.00000 0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A51 2.23222 -0.00000 0.00000 -0.00000 0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A54 2.18120 -0.00000 -0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 0.00000 2.11978 A56 2.08573 -0.00000 -0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 -0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A68 2.09114 0.00000 -0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 -0.00000 -0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 0.00000 0.00002 -0.00001 0.00001 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00001 -0.00001 3.06955 D3 0.00536 0.00000 -0.00000 0.00001 0.00001 0.00536 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98222 -0.00000 -0.00001 0.00001 0.00000 -2.98221 D6 -0.93784 0.00000 -0.00001 0.00002 0.00001 -0.93783 D7 1.21037 -0.00000 -0.00001 0.00001 -0.00000 1.21037 D8 0.00320 0.00000 -0.00001 0.00002 0.00002 0.00321 D9 3.13438 0.00000 -0.00000 0.00001 0.00001 3.13438 D10 -0.01170 -0.00000 0.00001 -0.00003 -0.00002 -0.01172 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01327 -0.00000 0.00000 -0.00001 -0.00001 -0.01328 D13 -3.03320 -0.00000 -0.00000 -0.00003 -0.00003 -3.03323 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12514 0.00000 -0.00000 0.00000 0.00000 -3.12514 D16 0.01662 0.00000 -0.00001 0.00002 0.00002 0.01663 D17 -3.12864 -0.00000 0.00000 -0.00000 0.00000 -3.12864 D18 3.02320 0.00000 -0.00000 0.00004 0.00004 3.02324 D19 -0.12205 0.00000 0.00000 0.00002 0.00002 -0.12203 D20 1.72649 0.00000 0.00001 0.00004 0.00005 1.72654 D21 -0.39145 0.00000 0.00001 0.00003 0.00004 -0.39141 D22 -2.47083 0.00000 0.00000 0.00004 0.00004 -2.47079 D23 -1.26732 0.00000 0.00000 0.00002 0.00002 -1.26730 D24 2.89792 -0.00000 0.00000 0.00001 0.00002 2.89794 D25 0.81854 0.00000 -0.00000 0.00001 0.00001 0.81855 D26 0.02001 0.00000 -0.00000 0.00001 0.00001 0.02002 D27 -3.06633 0.00000 0.00000 0.00001 0.00001 -3.06632 D28 -0.01622 -0.00000 -0.00000 -0.00001 -0.00001 -0.01622 D29 3.13139 -0.00000 -0.00000 -0.00001 -0.00002 3.13138 D30 1.18762 0.00000 -0.00000 0.00001 0.00000 1.18762 D31 -0.88699 -0.00000 -0.00000 -0.00000 -0.00001 -0.88700 D32 -2.98627 0.00000 -0.00001 0.00001 0.00000 -2.98626 D33 -3.00492 0.00000 -0.00000 0.00001 0.00001 -3.00491 D34 1.20366 0.00000 -0.00001 0.00001 -0.00000 1.20366 D35 -0.89561 0.00000 -0.00001 0.00002 0.00001 -0.89561 D36 -0.91287 -0.00000 -0.00000 0.00000 0.00000 -0.91287 D37 -2.98748 -0.00000 -0.00001 -0.00000 -0.00001 -2.98749 D38 1.19643 -0.00000 -0.00001 0.00001 0.00000 1.19643 D39 -0.08395 -0.00000 -0.00000 0.00002 0.00002 -0.08393 D40 -3.10301 -0.00000 0.00001 0.00001 0.00001 -3.10300 D41 1.91127 0.00000 -0.00000 0.00003 0.00003 1.91129 D42 -1.10779 0.00000 0.00000 0.00002 0.00002 -1.10777 D43 -2.25980 0.00000 0.00000 0.00002 0.00003 -2.25977 D44 1.00433 0.00000 0.00001 0.00001 0.00002 1.00435 D45 0.20834 0.00000 -0.00001 0.00004 0.00004 0.20838 D46 -2.95871 0.00000 -0.00001 0.00003 0.00003 -2.95869 D47 -1.81575 0.00000 -0.00000 0.00004 0.00003 -1.81571 D48 1.30039 0.00000 -0.00000 0.00002 0.00002 1.30041 D49 2.37489 0.00000 -0.00000 0.00004 0.00003 2.37492 D50 -0.79217 0.00000 -0.00000 0.00003 0.00002 -0.79214 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04459 0.00000 0.00000 0.00000 0.00000 0.04459 D53 -0.01760 0.00000 -0.00000 0.00001 0.00001 -0.01759 D54 3.06760 0.00000 -0.00001 0.00001 0.00001 3.06761 D55 -0.01068 -0.00000 0.00000 -0.00001 -0.00001 -0.01069 D56 3.06895 0.00000 -0.00001 0.00000 -0.00000 3.06895 D57 -3.03142 -0.00000 0.00001 -0.00002 -0.00001 -3.03143 D58 0.04822 -0.00000 -0.00000 -0.00001 -0.00001 0.04821 D59 -3.13974 0.00000 -0.00000 0.00001 0.00000 -3.13973 D60 -0.03633 -0.00000 0.00001 -0.00001 -0.00001 -0.03633 D61 0.05676 0.00000 0.00000 0.00001 0.00001 0.05676 D62 -3.12302 -0.00000 0.00001 -0.00001 -0.00000 -3.12302 D63 -3.12008 -0.00000 0.00001 -0.00001 -0.00001 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00001 -0.00000 0.05958 D65 0.06012 0.00000 -0.00000 0.00000 0.00000 0.06013 D66 -3.04340 0.00000 -0.00001 0.00001 0.00001 -3.04339 D67 -0.02940 -0.00000 -0.00000 0.00000 -0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00001 -0.00001 3.07227 D69 3.05378 0.00000 -0.00000 0.00001 0.00001 3.05379 D70 -0.02439 -0.00000 0.00001 -0.00000 0.00000 -0.02439 D71 0.03410 -0.00000 -0.00000 -0.00001 -0.00001 0.03408 D72 3.11327 -0.00000 -0.00001 -0.00000 -0.00001 3.11326 D73 -3.08247 0.00000 -0.00000 0.00000 -0.00000 -3.08248 D74 -0.00330 0.00000 -0.00001 0.00001 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 -0.00000 0.00000 0.00485 D76 3.14010 0.00000 0.00000 0.00000 0.00001 3.14011 D77 -3.12644 0.00000 -0.00000 0.00001 0.00000 -3.12643 D78 0.00881 0.00000 -0.00000 0.00001 0.00001 0.00882 D79 -3.08529 0.00000 -0.00004 -0.00001 -0.00005 -3.08534 D80 0.05334 0.00000 -0.00004 -0.00001 -0.00005 0.05329 D81 0.06297 -0.00000 -0.00005 -0.00001 -0.00006 0.06292 D82 -3.08159 -0.00000 -0.00005 -0.00001 -0.00006 -3.08165 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D84 0.00436 0.00000 -0.00000 0.00000 -0.00000 0.00436 D85 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13428 0.00000 -0.00000 0.00000 -0.00000 -3.13428 D87 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.026469D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175795 5.357336 7.775176 2 9 0 0.039388 7.367770 1.070527 3 9 0 2.829142 10.167625 4.825032 4 8 0 2.569248 5.935561 5.052269 5 1 0 1.619691 5.752531 5.047939 6 7 0 4.946126 6.168484 1.651875 7 7 0 4.798884 8.214973 2.636000 8 7 0 4.641398 7.222441 3.555061 9 7 0 1.773052 7.738303 8.786693 10 7 0 0.082947 9.097259 16.079697 11 6 0 4.981581 7.522490 1.521240 12 6 0 4.720419 6.019779 2.946441 13 6 0 4.279655 7.531771 4.917407 14 6 0 2.760069 7.335107 5.157102 15 6 0 1.972658 8.099975 4.047899 16 6 0 1.291093 7.382822 3.062812 17 6 0 0.697425 8.074045 2.015443 18 6 0 0.724684 9.467941 1.939703 19 6 0 1.427003 10.159866 2.905635 20 6 0 2.046180 9.487034 3.924941 21 6 0 2.370603 7.854597 6.483730 22 6 0 2.086573 7.135458 7.626840 23 6 0 1.806285 5.512941 9.416019 24 6 0 1.626317 6.854185 9.786526 25 6 0 1.295650 7.315228 11.137505 26 6 0 1.202179 6.420524 12.213897 27 6 0 0.890203 6.872908 13.484809 28 6 0 0.665226 8.241069 13.701856 29 6 0 0.757427 9.145109 12.631483 30 6 0 1.070004 8.681465 11.365653 31 6 0 0.345289 8.711360 15.008013 32 1 0 5.156590 8.018925 0.576580 33 1 0 4.611181 5.090780 3.486676 34 1 0 1.257343 6.300153 3.066589 35 1 0 0.163265 9.958206 1.145525 36 1 0 2.317703 8.932549 6.595300 37 1 0 1.725695 4.634318 10.041633 38 1 0 1.378544 5.360137 12.066262 39 1 0 0.820772 6.176305 14.312893 40 1 0 0.583316 10.202016 12.801781 41 1 0 1.143835 9.372182 10.532951 42 1 0 4.565262 8.563838 5.111605 43 1 0 4.819299 6.868630 5.597983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318360 0.000000 3 F 5.680590 5.451442 0.000000 4 O 2.811293 4.930080 4.246121 0.000000 5 H 2.811272 4.574512 4.583177 0.967045 0.000000 6 N 6.769602 5.084519 5.526633 4.155296 4.771942 7 N 6.438774 5.081463 3.533354 4.000669 4.689172 8 N 5.231366 5.231876 3.683912 2.862080 3.676960 9 N 2.618086 7.917203 4.765679 4.222526 4.236165 10 N 9.345166 15.108548 11.634207 11.738066 11.629638 11 C 7.188327 4.965114 4.748134 4.561345 5.183885 12 C 5.498238 5.219979 4.930584 3.011502 3.755293 13 C 4.161879 5.727586 3.010025 2.343408 3.202832 14 C 3.332756 4.909508 2.852753 1.416380 1.953695 15 C 4.632054 3.624694 2.369109 2.459546 2.575879 16 C 5.204966 2.352911 3.636777 2.772397 2.589701 17 C 6.537631 1.350816 4.101352 4.159225 3.928872 18 C 7.283924 2.373987 3.639152 5.056500 4.926097 19 C 6.880219 3.617859 2.377002 4.874168 4.904202 20 C 5.647611 4.082423 1.373462 3.762636 3.922949 21 C 2.818173 5.913910 2.882991 2.402341 2.654062 22 C 1.786528 6.872421 4.194708 2.881170 2.963308 23 C 1.689117 8.729808 6.617362 4.450060 4.378624 24 C 2.566713 8.874161 6.086222 4.913875 4.864966 25 C 3.989142 10.145196 7.094723 6.368330 6.295224 26 C 4.666963 11.243845 8.442932 7.307050 7.209125 27 C 6.045628 12.453239 9.466065 8.649020 8.542141 28 C 6.761899 12.676939 9.337674 9.151831 9.055060 29 C 6.320025 11.718797 8.141144 8.427833 8.352438 30 C 5.016387 10.429649 6.934188 7.046030 6.985293 31 C 8.180108 14.005439 10.582219 10.572033 10.468135 32 H 8.233406 5.182060 5.299365 5.573736 6.135083 33 H 4.938966 5.650111 5.544476 2.708178 3.438672 34 H 4.889095 2.570502 4.529902 2.407686 2.087327 35 H 8.316883 2.594481 4.548574 6.101891 5.919266 36 H 3.767545 6.177570 2.218295 3.380259 3.604727 37 H 2.421192 9.528700 7.684270 5.224802 5.118458 38 H 4.364521 11.257447 8.812014 7.137575 7.033420 39 H 6.726703 13.318798 10.487311 9.427315 9.308986 40 H 7.160564 12.081023 8.286944 9.066504 8.999670 41 H 4.978881 9.735241 6.004442 6.624201 6.588905 42 H 4.804771 6.184208 2.380833 3.300823 4.072332 43 H 3.743299 6.602616 3.929573 2.496226 3.433032 6 7 8 9 10 6 N 0.000000 7 N 2.275588 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964820 6.871237 5.988615 0.000000 10 N 15.504525 14.274154 13.459604 7.608622 0.000000 11 C 1.360755 1.324992 2.083790 7.945316 15.441023 12 C 1.322482 2.218425 1.350206 6.763789 14.263922 13 C 3.600893 2.437453 1.443097 4.614877 12.027462 14 C 4.292607 3.359596 2.473587 3.782949 11.383112 15 C 4.279380 3.161366 2.852214 4.756766 12.220055 16 C 4.101783 3.630322 3.390070 5.755126 13.184772 17 C 4.670632 4.150532 4.318631 6.864367 14.114808 18 C 5.365616 4.319012 4.795029 7.139468 14.159402 19 C 5.466925 3.901909 4.402562 6.369503 13.285012 20 C 4.958759 3.294979 3.464153 5.173905 12.318454 21 C 5.729147 4.564148 3.759420 2.382064 9.942845 22 C 6.694198 5.781908 4.807711 1.344238 8.905839 23 C 8.400611 7.888300 6.731351 2.312875 7.760273 24 C 8.812710 7.940210 6.932351 1.342706 6.856922 25 C 10.228303 9.238927 8.288312 2.435821 5.391804 26 C 11.208790 10.387129 9.351297 3.715934 4.833426 27 C 12.528570 11.609288 10.620431 4.858047 3.511815 28 C 12.954681 11.812746 10.945547 5.063485 2.593500 29 C 12.122594 10.821654 10.057998 4.218175 3.513886 30 C 10.756248 9.504157 8.711427 2.834584 4.834189 31 C 14.353409 13.158557 12.322482 6.456793 1.168866 32 H 2.150508 2.099429 3.125885 8.884427 16.347823 33 H 2.154096 3.243373 2.132971 6.569211 13.969286 34 H 3.952957 4.049007 3.541334 5.920627 13.362036 35 H 6.123246 5.171977 5.774422 8.118302 14.959183 36 H 6.243886 4.727285 4.191311 2.554422 9.745515 37 H 9.116626 8.781172 7.568046 3.348409 7.686006 38 H 11.038140 10.429700 9.303491 4.070243 5.634919 39 H 13.316155 12.503254 11.463967 5.821130 3.492558 40 H 12.634235 11.183132 10.528425 4.858630 3.495081 41 H 10.178143 8.778402 8.096004 2.472830 5.653978 42 H 4.225224 2.510957 2.056204 4.688733 11.860638 43 H 4.009745 3.253675 2.080952 4.494866 11.716064 11 12 13 14 15 11 C 0.000000 12 C 2.087473 0.000000 13 C 3.467958 2.522914 0.000000 14 C 4.264941 3.234205 1.550894 0.000000 15 C 3.971286 3.618095 2.530046 1.560567 0.000000 16 C 4.001956 3.692114 3.520399 2.558558 1.396151 17 C 4.347694 4.612076 4.641963 3.830216 2.399536 18 C 4.699050 5.373010 5.025266 4.363878 2.805934 19 C 4.637599 5.290423 4.369409 3.850381 2.417780 20 C 4.272446 4.486744 3.129929 2.580436 1.394438 21 C 5.617278 4.626080 2.490395 1.476989 2.480291 22 C 6.768251 5.485255 3.508233 2.567696 3.708381 23 C 8.743474 7.113684 5.516407 4.729521 5.961303 24 C 8.945355 7.553573 5.586380 4.790432 5.882497 25 C 10.300563 8.972222 6.902232 6.157121 7.164962 26 C 11.394346 9.920905 7.996530 7.284356 8.372438 27 C 12.660503 11.245248 9.237038 8.547557 9.577718 28 C 12.942747 11.707163 9.525427 8.844317 9.743109 29 C 11.996411 10.921219 8.632260 7.946889 8.731953 30 C 10.656272 9.554749 7.294076 6.573819 7.396110 31 C 14.310894 13.109840 10.894540 10.235511 11.097127 32 H 1.081415 3.130985 4.455234 5.214605 4.711056 33 H 3.148547 1.080198 2.848742 3.354690 4.041290 34 H 4.213332 3.476484 3.751903 2.774808 2.171176 35 H 5.412028 6.286665 6.087638 5.451311 3.892390 36 H 5.901745 5.250852 2.937135 2.194521 2.702126 37 H 9.567624 7.824936 6.416824 5.676516 6.927958 38 H 11.351438 9.735214 8.014897 7.317486 8.494341 39 H 13.518540 12.017819 10.103282 9.430387 10.507018 40 H 12.400613 11.477563 9.108045 8.449765 9.109297 41 H 9.967978 9.032480 6.689904 5.971736 6.660432 42 H 3.761443 3.344286 1.088324 2.184164 2.840464 43 H 4.132034 2.785857 1.092774 2.156943 3.467323 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435142 1.396218 0.000000 19 C 2.784808 2.382305 1.380231 0.000000 20 C 2.396066 2.731641 2.384929 1.369331 0.000000 21 C 3.618093 4.776324 5.095106 4.359749 3.052458 22 C 4.639432 5.856489 6.295931 5.645516 4.385840 23 C 6.642674 7.909321 8.526851 8.007676 6.782544 24 C 6.752789 7.920898 8.319693 7.636354 6.439437 25 C 8.074978 9.173097 9.463601 8.710506 7.569750 26 C 9.201972 10.343954 10.727246 10.033791 8.878210 27 C 10.442163 11.533701 11.834318 11.091041 9.978027 28 C 10.691939 11.687651 11.826115 10.991837 9.952262 29 C 9.744225 10.670102 10.696703 9.801540 8.808045 30 C 8.406696 9.377324 9.465005 8.595640 7.547586 31 C 12.056011 13.012958 13.095690 12.236660 11.239626 32 H 4.639832 4.685884 4.857936 4.890597 4.800158 33 H 4.056612 5.136330 6.054546 6.014336 5.108655 34 H 1.083201 2.136612 3.404185 3.866792 3.393412 35 H 3.403026 2.142929 1.089160 2.176164 3.390062 36 H 3.991748 4.933297 4.949640 3.989145 2.740802 37 H 7.513128 8.792542 9.487212 9.030137 7.814440 38 H 9.228273 10.433034 10.947547 10.341994 9.151946 39 H 11.324363 12.443629 12.803903 12.098008 10.971421 40 H 10.163480 10.994834 10.887772 9.932134 9.024935 41 H 7.731896 8.627420 8.603997 7.673107 6.670323 42 H 4.038878 4.978582 5.062451 4.154790 2.933639 43 H 4.374897 5.592626 6.074974 5.439544 4.164769 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794750 2.431519 0.000000 24 C 3.530332 2.226026 1.403068 0.000000 25 C 4.806669 3.603144 2.544111 1.465280 0.000000 26 C 6.021345 4.725926 3.002794 2.502017 1.402801 27 C 7.222908 5.984650 4.386772 3.770877 2.422781 28 C 7.426911 6.336278 5.207024 4.263444 2.798305 29 C 6.485570 5.554437 4.963059 3.754608 2.422833 30 C 5.119418 4.171603 3.792457 2.478322 1.403414 31 C 8.803371 7.745790 6.605664 5.688063 4.222938 32 H 6.533234 7.740264 9.779580 9.931895 11.266552 33 H 4.652012 5.262633 6.572881 7.190766 8.629954 34 H 3.915673 4.709697 6.421550 6.752825 8.134589 35 H 6.147677 7.326285 9.532101 9.297438 10.397466 36 H 1.085000 2.084954 4.462255 3.870598 4.928686 37 H 4.841981 3.495305 1.081604 2.236687 2.927995 38 H 6.194447 4.833377 2.688885 2.736927 2.166065 39 H 8.155638 6.872083 5.038914 4.647195 3.406720 40 H 6.972986 6.200288 5.911553 4.624671 3.407459 41 H 4.494909 3.786445 4.071869 2.670252 2.149324 42 H 2.683706 3.809275 5.953814 5.780587 6.968562 43 H 2.784384 3.413978 5.049113 5.266805 6.580415 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792050 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448875 1.424633 2.450692 3.713879 32 H 12.394329 13.643233 13.874241 12.881832 11.556091 33 H 9.463292 10.815929 11.394945 10.719911 9.354744 34 H 9.148266 10.440410 10.827126 9.991541 8.635983 35 H 11.666336 12.739915 12.683137 11.530020 10.339403 36 H 6.254862 7.331113 7.328845 6.238201 4.937212 37 H 2.860653 4.191038 5.246950 5.290757 4.308406 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158892 3.412470 3.876102 40 H 3.876632 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876103 3.398594 2.145859 1.084405 42 H 8.145346 9.299239 9.439643 8.449026 7.165457 43 H 7.553454 8.811347 9.209379 8.435122 7.114043 31 32 33 34 35 31 C 0.000000 32 H 15.228078 0.000000 33 H 12.808109 4.164152 0.000000 34 H 12.216521 4.935428 3.589887 0.000000 35 H 13.919638 5.386818 6.996912 4.274207 0.000000 36 H 8.643673 6.717066 5.448190 4.528319 5.949254 37 H 6.572118 10.621385 7.176478 7.186487 10.484546 38 H 4.577358 12.383682 9.172338 9.049444 11.911408 39 H 2.671289 14.521737 11.521828 11.255455 13.715489 40 H 2.673233 13.233906 11.363081 10.509653 11.666369 41 H 4.593533 10.819557 8.944433 8.074454 9.456674 42 H 10.759592 4.605763 3.834663 4.499855 6.087005 43 H 10.581167 5.162503 2.767974 4.406660 7.144824 36 37 38 39 40 36 H 0.000000 37 H 5.540981 0.000000 38 H 6.601180 2.178636 0.000000 39 H 8.330601 4.630364 2.454503 0.000000 40 H 6.568109 6.318442 4.961569 4.306529 0.000000 41 H 4.132352 4.798678 4.301469 4.960440 2.479999 42 H 2.718238 6.914437 8.293740 10.216908 8.813530 43 H 3.392991 5.857351 7.480172 9.613385 8.997206 41 42 43 41 H 0.000000 42 H 6.461468 0.000000 43 H 6.643095 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450170 0.0570255 0.0542939 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4508095552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000017 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2139 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2582 1218. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001448 -0.000000264 0.000001083 2 9 0.000002167 0.000000193 -0.000000345 3 9 0.000002862 -0.000000068 0.000000740 4 8 -0.000000196 -0.000000324 -0.000000488 5 1 -0.000000048 0.000000109 0.000000281 6 7 -0.000000532 -0.000001887 0.000001284 7 7 0.000002338 -0.000002810 0.000000512 8 7 -0.000001091 -0.000002071 0.000001741 9 7 -0.000000124 0.000000021 -0.000000765 10 7 -0.000002645 0.000002922 -0.000000882 11 6 0.000003022 -0.000001910 0.000000065 12 6 0.000002660 -0.000002683 0.000001408 13 6 0.000000986 -0.000002032 0.000000699 14 6 0.000000299 -0.000000490 0.000000935 15 6 0.000002059 -0.000001156 0.000000392 16 6 0.000001446 0.000000338 -0.000000800 17 6 0.000001836 -0.000000919 -0.000001282 18 6 0.000002766 0.000000468 -0.000000633 19 6 0.000003448 -0.000000756 -0.000000151 20 6 0.000000663 -0.000000731 -0.000002195 21 6 0.000000075 -0.000000175 -0.000000635 22 6 -0.000000478 0.000001252 0.000000217 23 6 -0.000002005 0.000000664 0.000000198 24 6 -0.000001673 0.000000744 0.000000609 25 6 -0.000001773 0.000001240 0.000000019 26 6 -0.000002323 0.000001260 -0.000000581 27 6 -0.000002849 0.000002077 0.000000161 28 6 -0.000002198 0.000001846 -0.000000633 29 6 -0.000001238 0.000002198 -0.000001028 30 6 -0.000001044 0.000001343 -0.000000714 31 6 -0.000002107 0.000002394 -0.000001017 32 1 0.000002416 -0.000002800 0.000000992 33 1 -0.000000324 -0.000001684 0.000001639 34 1 0.000000699 -0.000000291 0.000000275 35 1 0.000003246 -0.000000294 -0.000001196 36 1 0.000000629 -0.000000170 -0.000000332 37 1 -0.000002831 0.000000940 0.000000242 38 1 -0.000003100 0.000001640 0.000000318 39 1 -0.000003453 0.000002193 -0.000000282 40 1 -0.000000747 0.000001848 -0.000001074 41 1 -0.000000376 0.000001175 -0.000000634 42 1 0.000000872 -0.000001875 0.000000382 43 1 0.000000118 -0.000001475 0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001412 RMS 0.000000287 Search for a local minimum. Step number 17 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.96D-10 DEPred=-4.03D-10 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.88D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00588 0.00835 0.00995 0.01136 Eigenvalues --- 0.01217 0.01524 0.01570 0.01605 0.01794 Eigenvalues --- 0.01806 0.01828 0.01997 0.02041 0.02049 Eigenvalues --- 0.02071 0.02120 0.02127 0.02164 0.02170 Eigenvalues --- 0.02172 0.02185 0.02206 0.02210 0.02218 Eigenvalues --- 0.02241 0.02272 0.02296 0.02373 0.02437 Eigenvalues --- 0.02465 0.02474 0.03095 0.03607 0.04976 Eigenvalues --- 0.05258 0.05548 0.06520 0.07009 0.07477 Eigenvalues --- 0.08520 0.08565 0.09165 0.12620 0.13383 Eigenvalues --- 0.15016 0.15782 0.15849 0.15984 0.16000 Eigenvalues --- 0.16005 0.16007 0.16024 0.16034 0.16168 Eigenvalues --- 0.16385 0.17437 0.20433 0.22046 0.22507 Eigenvalues --- 0.22890 0.23052 0.23389 0.23636 0.23913 Eigenvalues --- 0.24034 0.24154 0.24682 0.24954 0.24979 Eigenvalues --- 0.25018 0.25110 0.25597 0.25964 0.26090 Eigenvalues --- 0.26569 0.30541 0.32280 0.33665 0.34151 Eigenvalues --- 0.34321 0.34717 0.34854 0.35029 0.35082 Eigenvalues --- 0.35143 0.35180 0.35279 0.35464 0.35635 Eigenvalues --- 0.35826 0.36161 0.37171 0.37716 0.39666 Eigenvalues --- 0.40273 0.41241 0.41506 0.41859 0.42288 Eigenvalues --- 0.43209 0.43702 0.44516 0.44897 0.45307 Eigenvalues --- 0.45735 0.46421 0.46648 0.46731 0.48668 Eigenvalues --- 0.48940 0.50761 0.51061 0.51266 0.52222 Eigenvalues --- 0.53167 0.54538 0.54895 0.55009 0.56178 Eigenvalues --- 0.58984 0.65948 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.61644424D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46675394D-03 Quartic linear search produced a step of -0.03632. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 -0.00000 0.00000 0.00000 3.37605 R2 3.19197 -0.00000 -0.00000 0.00000 0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 0.00000 -0.00000 0.00001 0.00001 2.59547 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 -0.00000 -0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 0.00000 -0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 -0.00000 0.00000 0.00000 2.93077 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 -0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 -0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 -0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 -0.00000 0.00000 0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 0.00000 -0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 -0.00000 0.00000 0.00000 2.65336 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 -0.00000 0.00000 0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 0.00000 -0.00000 0.00000 0.00000 1.77505 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25381 0.00000 -0.00000 0.00000 0.00000 2.25382 A8 1.95270 0.00000 -0.00000 0.00000 0.00000 1.95271 A9 2.02159 -0.00000 -0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 0.00000 -0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A13 2.21872 0.00000 -0.00000 0.00000 0.00000 2.21872 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94372 -0.00000 -0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 -0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 -0.00000 0.00001 0.00001 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 -0.00000 -0.00000 -0.00000 1.81921 A22 1.94305 -0.00000 -0.00000 -0.00000 -0.00000 1.94305 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89904 -0.00000 -0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 0.00000 -0.00000 0.00000 0.00000 1.93113 A26 1.91025 0.00000 0.00000 -0.00000 0.00000 1.91025 A27 2.08985 -0.00000 -0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 A30 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A31 2.12488 -0.00000 0.00000 -0.00001 -0.00000 2.12487 A32 2.07942 0.00000 -0.00000 0.00000 0.00000 2.07942 A33 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07016 A38 2.14948 0.00000 -0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 -0.00000 0.00000 0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 -0.00000 -0.00000 0.00000 0.00000 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 -0.00000 0.00000 0.00000 2.18602 A48 2.12822 0.00000 -0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 -0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A51 2.23222 0.00000 -0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 -0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A54 2.18120 0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 0.00000 -0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 -0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 -0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 -0.00000 0.00000 0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A68 2.09114 0.00000 -0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 -0.00000 0.00000 0.00000 2.10736 A71 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 -0.00000 -0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00001 -0.01462 D2 3.06955 0.00000 0.00000 0.00001 0.00001 3.06955 D3 0.00536 -0.00000 -0.00000 -0.00001 -0.00001 0.00536 D4 3.13754 -0.00000 -0.00000 -0.00001 -0.00001 3.13754 D5 -2.98221 0.00000 -0.00000 -0.00001 -0.00001 -2.98222 D6 -0.93783 -0.00000 -0.00000 -0.00001 -0.00001 -0.93784 D7 1.21037 -0.00000 0.00000 -0.00001 -0.00001 1.21036 D8 0.00321 -0.00000 -0.00000 -0.00002 -0.00002 0.00319 D9 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D10 -0.01172 0.00000 0.00000 0.00003 0.00003 -0.01169 D11 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D12 -0.01328 0.00000 0.00000 0.00001 0.00001 -0.01327 D13 -3.03323 0.00000 0.00000 -0.00001 -0.00000 -3.03323 D14 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D15 -3.12514 -0.00000 -0.00000 -0.00001 -0.00001 -3.12515 D16 0.01663 -0.00000 -0.00000 -0.00003 -0.00003 0.01661 D17 -3.12864 0.00000 -0.00000 0.00000 0.00000 -3.12864 D18 3.02324 -0.00000 -0.00000 -0.00001 -0.00001 3.02323 D19 -0.12203 0.00000 -0.00000 0.00002 0.00002 -0.12201 D20 1.72654 0.00000 -0.00000 0.00003 0.00002 1.72656 D21 -0.39141 0.00000 -0.00000 0.00003 0.00003 -0.39138 D22 -2.47079 0.00000 -0.00000 0.00003 0.00002 -2.47077 D23 -1.26730 -0.00000 -0.00000 0.00000 0.00000 -1.26729 D24 2.89794 0.00000 -0.00000 0.00001 0.00001 2.89794 D25 0.81855 -0.00000 -0.00000 0.00001 0.00001 0.81856 D26 0.02002 -0.00000 -0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 -0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01622 0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 -0.00000 -0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88699 D32 -2.98626 0.00000 -0.00000 0.00000 0.00000 -2.98626 D33 -3.00491 -0.00000 -0.00000 -0.00001 -0.00001 -3.00492 D34 1.20366 0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89561 0.00000 -0.00000 -0.00000 -0.00000 -0.89561 D36 -0.91287 -0.00000 -0.00000 -0.00001 -0.00001 -0.91288 D37 -2.98749 0.00000 0.00000 -0.00000 -0.00000 -2.98749 D38 1.19643 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D39 -0.08393 0.00000 -0.00000 0.00000 -0.00000 -0.08393 D40 -3.10300 0.00000 -0.00000 0.00000 0.00000 -3.10299 D41 1.91129 -0.00000 -0.00000 -0.00000 -0.00001 1.91129 D42 -1.10777 -0.00000 -0.00000 -0.00000 -0.00000 -1.10777 D43 -2.25977 -0.00000 -0.00000 -0.00000 -0.00000 -2.25977 D44 1.00435 -0.00000 -0.00000 0.00000 -0.00000 1.00435 D45 0.20838 0.00000 -0.00000 0.00002 0.00002 0.20840 D46 -2.95869 0.00000 -0.00000 0.00002 0.00002 -2.95867 D47 -1.81571 0.00000 -0.00000 0.00002 0.00002 -1.81569 D48 1.30041 0.00000 -0.00000 0.00002 0.00002 1.30043 D49 2.37492 0.00000 -0.00000 0.00002 0.00002 2.37495 D50 -0.79214 0.00000 -0.00000 0.00002 0.00002 -0.79212 D51 -3.04061 -0.00000 -0.00000 0.00000 0.00000 -3.04061 D52 0.04459 0.00000 -0.00000 0.00001 0.00001 0.04460 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06761 0.00000 -0.00000 0.00000 0.00000 3.06762 D55 -0.01069 -0.00000 0.00000 -0.00001 -0.00001 -0.01070 D56 3.06895 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 0.00000 -0.00000 0.00001 0.00001 -3.13973 D60 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 -0.00000 0.00000 0.00000 0.05677 D62 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12302 D63 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00001 -0.00001 0.05957 D65 0.06013 0.00000 -0.00000 0.00000 0.00000 0.06013 D66 -3.04339 0.00000 -0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05379 0.00000 -0.00000 0.00001 0.00001 3.05379 D70 -0.02439 0.00000 -0.00000 0.00000 0.00000 -0.02438 D71 0.03408 -0.00000 0.00000 -0.00001 -0.00001 0.03408 D72 3.11326 -0.00000 0.00000 -0.00001 -0.00001 3.11326 D73 -3.08248 0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 -0.00000 0.00001 0.00001 0.00486 D76 3.14011 0.00000 -0.00000 0.00001 0.00001 3.14012 D77 -3.12643 0.00000 -0.00000 0.00001 0.00001 -3.12643 D78 0.00882 0.00000 -0.00000 0.00001 0.00001 0.00883 D79 -3.08534 0.00000 0.00000 0.00001 0.00002 -3.08532 D80 0.05329 0.00000 0.00000 0.00001 0.00001 0.05330 D81 0.06292 0.00000 0.00000 0.00001 0.00002 0.06293 D82 -3.08165 0.00000 0.00000 0.00001 0.00002 -3.08163 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.902171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175808 5.357334 7.775185 2 9 0 0.039407 7.367783 1.070506 3 9 0 2.829140 10.167627 4.825039 4 8 0 2.569232 5.935560 5.052262 5 1 0 1.619676 5.752531 5.047934 6 7 0 4.946096 6.168484 1.651870 7 7 0 4.798903 8.214968 2.636012 8 7 0 4.641386 7.222432 3.555064 9 7 0 1.773043 7.738300 8.786695 10 7 0 0.082953 9.097258 16.079704 11 6 0 4.981594 7.522490 1.521247 12 6 0 4.720399 6.019773 2.946437 13 6 0 4.279645 7.531762 4.917410 14 6 0 2.760057 7.335104 5.157101 15 6 0 1.972658 8.099977 4.047894 16 6 0 1.291100 7.382828 3.062798 17 6 0 0.697444 8.074054 2.015424 18 6 0 0.724708 9.467951 1.939687 19 6 0 1.427023 10.159872 2.905625 20 6 0 2.046185 9.487036 3.924936 21 6 0 2.370583 7.854595 6.483727 22 6 0 2.086566 7.135456 7.626842 23 6 0 1.806294 5.512941 9.416028 24 6 0 1.626318 6.854185 9.786530 25 6 0 1.295652 7.315227 11.137511 26 6 0 1.202209 6.420527 12.213909 27 6 0 0.890234 6.872911 13.484821 28 6 0 0.665228 8.241069 13.701862 29 6 0 0.757401 9.145105 12.631482 30 6 0 1.069978 8.681461 11.365653 31 6 0 0.345293 8.711360 15.008019 32 1 0 5.156611 8.018930 0.576591 33 1 0 4.611136 5.090774 3.486666 34 1 0 1.257346 6.300160 3.066580 35 1 0 0.163296 9.958216 1.145505 36 1 0 2.317671 8.932546 6.595291 37 1 0 1.725707 4.634319 10.041643 38 1 0 1.378598 5.360144 12.066280 39 1 0 0.820825 6.176312 14.312909 40 1 0 0.583269 10.202009 12.801776 41 1 0 1.143787 9.372174 10.532946 42 1 0 4.565252 8.563829 5.111607 43 1 0 4.819283 6.868622 5.597991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318390 0.000000 3 F 5.680592 5.451445 0.000000 4 O 2.811305 4.930077 4.246124 0.000000 5 H 2.811292 4.574519 4.583182 0.967045 0.000000 6 N 6.769597 5.084477 5.526630 4.155286 4.771932 7 N 6.438773 5.081470 3.533367 4.000674 4.689184 8 N 5.231356 5.231861 3.683917 2.862073 3.676956 9 N 2.618086 7.917218 4.765677 4.222532 4.236170 10 N 9.345165 15.108573 11.634204 11.738074 11.629646 11 C 7.188330 4.965110 4.748142 4.561349 5.183895 12 C 5.498234 5.219955 4.930588 3.011496 3.755289 13 C 4.161868 5.727580 3.010030 2.343407 3.202832 14 C 3.332760 4.909507 2.852757 1.416379 1.953695 15 C 4.632069 3.624694 2.369112 2.459545 2.575885 16 C 5.204991 2.352911 3.636779 2.772395 2.589710 17 C 6.537659 1.350815 4.101355 4.159223 3.928880 18 C 7.283949 2.373988 3.639154 5.056499 4.926106 19 C 6.880238 3.617859 2.377003 4.874167 4.904208 20 C 5.647625 4.082421 1.373466 3.762636 3.922954 21 C 2.818175 5.913910 2.882991 2.402342 2.654060 22 C 1.786530 6.872435 4.194707 2.881176 2.963315 23 C 1.689118 8.729837 6.617362 4.450071 4.378638 24 C 2.566713 8.874184 6.086220 4.913884 4.864975 25 C 3.989143 10.145221 7.094722 6.368339 6.295233 26 C 4.666963 11.243879 8.442929 7.307060 7.209139 27 C 6.045628 12.453273 9.466062 8.649029 8.542154 28 C 6.761899 12.676964 9.337672 9.151840 9.055068 29 C 6.320025 11.718812 8.141143 8.427840 8.352442 30 C 5.016388 10.429663 6.934189 7.046037 6.985297 31 C 8.180108 14.005464 10.582216 10.572041 10.468143 32 H 8.233410 5.182058 5.299371 5.573741 6.135094 33 H 4.938955 5.650071 5.544473 2.708159 3.438650 34 H 4.889116 2.570507 4.529902 2.407678 2.087329 35 H 8.316910 2.594478 4.548577 6.101889 5.919272 36 H 3.767548 6.177557 2.218292 3.380258 3.604720 37 H 2.421192 9.528731 7.684270 5.224814 5.118473 38 H 4.364521 11.257490 8.812010 7.137587 7.033439 39 H 6.726703 13.318838 10.487306 9.427325 9.309001 40 H 7.160564 12.081031 8.286945 9.066510 8.999670 41 H 4.978881 9.735245 6.004445 6.624206 6.588903 42 H 4.804759 6.184198 2.380834 3.300821 4.072330 43 H 3.743278 6.602613 3.929575 2.496228 3.433032 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196771 1.361835 0.000000 9 N 7.964817 6.871239 5.988611 0.000000 10 N 15.504524 14.274154 13.459602 7.608624 0.000000 11 C 1.360755 1.324992 2.083792 7.945319 15.441025 12 C 1.322481 2.218424 1.350207 6.763790 14.263924 13 C 3.600893 2.437453 1.443097 4.614875 12.027460 14 C 4.292600 3.359605 2.473584 3.782950 11.383115 15 C 4.279361 3.161375 2.852206 4.756773 12.220066 16 C 4.101749 3.630329 3.390055 5.755139 13.184791 17 C 4.670590 4.150537 4.318615 6.864383 14.114833 18 C 5.365579 4.319016 4.795015 7.139483 14.159426 19 C 5.466896 3.901912 4.402551 6.369515 13.285030 20 C 4.958740 3.294988 3.464146 5.173913 12.318465 21 C 5.729143 4.564156 3.759421 2.382065 9.942848 22 C 6.694194 5.781911 4.807706 1.344238 8.905842 23 C 8.400609 7.888299 6.731344 2.312875 7.760271 24 C 8.812707 7.940210 6.932346 1.342706 6.856922 25 C 10.228301 9.238928 8.288308 2.435823 5.391803 26 C 11.208785 10.387123 9.351287 3.715935 4.833425 27 C 12.528566 11.609283 10.620423 4.858049 3.511814 28 C 12.954680 11.812746 10.945545 5.063487 2.593499 29 C 12.122595 10.821659 10.058001 4.218178 3.513887 30 C 10.756250 9.504164 8.711431 2.834587 4.834188 31 C 14.353408 13.158556 12.322479 6.456794 1.168866 32 H 2.150509 2.099429 3.125886 8.884429 16.347822 33 H 2.154097 3.243371 2.132970 6.569206 13.969286 34 H 3.952926 4.049013 3.541318 5.920633 13.362048 35 H 6.123206 5.171980 5.774407 8.118318 14.959211 36 H 6.243882 4.727295 4.191315 2.554426 9.745521 37 H 9.116625 8.781169 7.568039 3.348408 7.686003 38 H 11.038133 10.429691 9.303477 4.070245 5.634917 39 H 13.316149 12.503245 11.463955 5.821131 3.492556 40 H 12.634239 11.183142 10.528432 4.858632 3.495082 41 H 10.178147 8.778414 8.096013 2.472832 5.653978 42 H 4.225221 2.510949 2.056202 4.688731 11.860637 43 H 4.009755 3.253671 2.080956 4.494858 11.716056 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264948 3.234204 1.550894 0.000000 15 C 3.971288 3.618085 2.530043 1.560567 0.000000 16 C 4.001953 3.692093 3.520393 2.558558 1.396151 17 C 4.347686 4.612052 4.641957 3.830216 2.399536 18 C 4.699041 5.372990 5.025260 4.363878 2.805934 19 C 4.637592 5.290407 4.369404 3.850381 2.417780 20 C 4.272446 4.486736 3.129928 2.580437 1.394438 21 C 5.617284 4.626081 2.490399 1.476989 2.480291 22 C 6.768254 5.485254 3.508229 2.567696 3.708388 23 C 8.743476 7.113683 5.516399 4.729524 5.961317 24 C 8.945358 7.553573 5.586375 4.790434 5.882508 25 C 10.300567 8.972224 6.902229 6.157124 7.164974 26 C 11.394345 9.920902 7.996521 7.284358 8.372452 27 C 12.660501 11.245246 9.237030 8.547560 9.577731 28 C 12.942749 11.707166 9.525424 8.844321 9.743120 29 C 11.996417 10.921225 8.632264 7.946893 8.731961 30 C 10.656279 9.554756 7.294080 6.573824 7.396118 31 C 14.310895 13.109842 10.894538 10.235514 11.097137 32 H 1.081414 3.130986 4.455234 5.214610 4.711058 33 H 3.148548 1.080197 2.848743 3.354678 4.041268 34 H 4.213333 3.476462 3.751894 2.774803 2.171172 35 H 5.412018 6.286642 6.087633 5.451311 3.892390 36 H 5.901751 5.250855 2.937145 2.194519 2.702117 37 H 9.567626 7.824935 6.416816 5.676519 6.927972 38 H 11.351433 9.735208 8.014882 7.317489 8.494358 39 H 13.518536 12.017814 10.103270 9.430388 10.507033 40 H 12.400622 11.477572 9.108054 8.449769 9.109303 41 H 9.967989 9.032489 6.689915 5.971741 6.660437 42 H 3.761438 3.344286 1.088323 2.184162 2.840456 43 H 4.132037 2.785868 1.092774 2.156943 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435142 1.396219 0.000000 19 C 2.784807 2.382306 1.380231 0.000000 20 C 2.396065 2.731640 2.384928 1.369330 0.000000 21 C 3.618094 4.776326 5.095108 4.359751 3.052460 22 C 4.639445 5.856503 6.295944 5.645527 4.385848 23 C 6.642697 7.909348 8.526875 8.007693 6.782556 24 C 6.752808 7.920921 8.319713 7.636370 6.439447 25 C 8.074997 9.173121 9.463624 8.710523 7.569762 26 C 9.201997 10.343985 10.727275 10.033812 8.878223 27 C 10.442187 11.533732 11.834346 11.091061 9.978039 28 C 10.691958 11.687675 11.826138 10.991854 9.952273 29 C 9.744238 10.670119 10.696719 9.801553 8.808054 30 C 8.406708 9.377340 9.465021 8.595653 7.547596 31 C 12.056029 13.012982 13.095713 12.236677 11.239636 32 H 4.639830 4.685877 4.857927 4.890589 4.800157 33 H 4.056577 5.136292 6.054514 6.014311 5.108638 34 H 1.083201 2.136614 3.404187 3.866791 3.393409 35 H 3.403025 2.142928 1.089159 2.176165 3.390062 36 H 3.991739 4.933287 4.949630 3.989137 2.740795 37 H 7.513152 8.792570 9.487238 9.030155 7.814452 38 H 9.228304 10.433071 10.947581 10.342017 9.151961 39 H 11.324391 12.443664 12.803935 12.098031 10.971434 40 H 10.163488 10.994845 10.887784 9.932145 9.024943 41 H 7.731902 8.627428 8.604005 7.673116 6.670330 42 H 4.038868 4.978571 5.062439 4.154779 2.933633 43 H 4.374893 5.592621 6.074969 5.439539 4.164767 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794753 2.431521 0.000000 24 C 3.530334 2.226028 1.403068 0.000000 25 C 4.806672 3.603147 2.544110 1.465281 0.000000 26 C 6.021347 4.725928 3.002794 2.502018 1.402801 27 C 7.222911 5.984652 4.386772 3.770878 2.422781 28 C 7.426914 6.336280 5.207023 4.263444 2.798305 29 C 6.485574 5.554440 4.963058 3.754608 2.422833 30 C 5.119422 4.171606 3.792456 2.478322 1.403415 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533239 7.740267 9.779583 9.931897 11.266554 33 H 4.652006 5.262626 6.572876 7.190762 8.629952 34 H 3.915668 4.709704 6.421568 6.752837 8.134602 35 H 6.147679 7.326299 9.532128 9.297460 10.397491 36 H 1.085000 2.084955 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194450 4.833380 2.688886 2.736929 2.166065 39 H 8.155640 6.872085 5.038914 4.647196 3.406719 40 H 6.972990 6.200290 5.911552 4.624671 3.407459 41 H 4.494913 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809270 5.953806 5.780582 6.968559 43 H 2.784386 3.413968 5.049097 5.266793 6.580405 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713878 32 H 12.394327 13.643230 13.874242 12.881837 11.556097 33 H 9.463287 10.815925 11.394945 10.719913 9.354746 34 H 9.148286 10.440429 10.827139 9.991547 8.635989 35 H 11.666368 12.739948 12.683163 11.530039 10.339420 36 H 6.254866 7.331118 7.328851 6.238207 4.937220 37 H 2.860652 4.191036 5.246948 5.290754 4.308404 38 H 1.085044 2.130545 3.388769 3.877018 3.408412 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147417 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145336 9.299230 9.439642 8.449032 7.165464 43 H 7.553435 8.811330 9.209371 8.435121 7.114043 31 32 33 34 35 31 C 0.000000 32 H 15.228078 0.000000 33 H 12.808108 4.164153 0.000000 34 H 12.216533 4.935432 3.589846 0.000000 35 H 13.919665 5.386807 6.996878 4.274207 0.000000 36 H 8.643679 6.717070 5.448187 4.528305 5.949244 37 H 6.572115 10.621388 7.176474 7.186507 10.484573 38 H 4.577357 12.383677 9.172330 9.049471 11.911446 39 H 2.671287 14.521732 11.521822 11.255478 13.715526 40 H 2.673233 13.233912 11.363086 10.509655 11.666382 41 H 4.593533 10.819567 8.944437 8.074452 9.456683 42 H 10.759591 4.605756 3.834664 4.499842 6.086994 43 H 10.581158 5.162504 2.767988 4.406653 7.144819 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601184 2.178638 0.000000 39 H 8.330606 4.630363 2.454502 0.000000 40 H 6.568116 6.318439 4.961568 4.306529 0.000000 41 H 4.132360 4.798674 4.301468 4.960439 2.480000 42 H 2.718252 6.914428 8.293723 10.216894 8.813542 43 H 3.393001 5.857334 7.480146 9.613363 8.997212 41 42 43 41 H 0.000000 42 H 6.461483 0.000000 43 H 6.643104 1.781805 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450182 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4503201594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.000013 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1683 173. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001962 0.000000164 0.000000514 2 9 0.000002244 0.000000044 -0.000000711 3 9 0.000001889 -0.000001136 -0.000000524 4 8 0.000000574 -0.000000765 0.000000097 5 1 -0.000000717 0.000000119 0.000000439 6 7 0.000003388 -0.000002454 0.000001596 7 7 0.000002088 -0.000002070 0.000000525 8 7 0.000002069 -0.000002421 0.000000510 9 7 -0.000000371 0.000000536 -0.000000530 10 7 -0.000002578 0.000002809 -0.000001212 11 6 0.000000216 -0.000002087 0.000001188 12 6 -0.000001435 -0.000002029 0.000001284 13 6 0.000000191 -0.000001878 0.000001148 14 6 0.000000023 -0.000000086 0.000000186 15 6 0.000001981 -0.000001013 0.000000203 16 6 0.000001580 0.000000193 -0.000000327 17 6 0.000001589 -0.000000021 -0.000000598 18 6 0.000002966 -0.000000426 -0.000000681 19 6 0.000002663 -0.000000504 -0.000001100 20 6 0.000002312 -0.000000183 0.000000057 21 6 0.000000634 -0.000000567 -0.000000692 22 6 -0.000000482 0.000000349 0.000000845 23 6 -0.000001506 0.000000709 -0.000000353 24 6 -0.000001852 0.000000942 0.000000784 25 6 -0.000001723 0.000001568 -0.000000614 26 6 -0.000002411 0.000001580 -0.000000403 27 6 -0.000002875 0.000002432 -0.000000205 28 6 -0.000002081 0.000001787 -0.000001102 29 6 -0.000001266 0.000001791 -0.000000609 30 6 -0.000000952 0.000000830 -0.000000843 31 6 -0.000002261 0.000002707 -0.000000326 32 1 0.000002660 -0.000002801 0.000000817 33 1 -0.000000278 -0.000002143 0.000001596 34 1 0.000000535 -0.000000405 -0.000000175 35 1 0.000003263 0.000000045 -0.000001292 36 1 0.000000661 0.000000116 -0.000000077 37 1 -0.000002705 0.000000655 0.000000482 38 1 -0.000003041 0.000001257 0.000000119 39 1 -0.000003450 0.000002029 -0.000000094 40 1 -0.000000791 0.000002074 -0.000001031 41 1 -0.000000365 0.000001405 -0.000000798 42 1 0.000001128 -0.000001416 0.000000608 43 1 0.000000446 -0.000001737 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001038 RMS 0.000000208 Search for a local minimum. Step number 18 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.50D-11 DEPred=-9.90D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 1.01D-04 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00554 0.00716 0.00963 0.01138 Eigenvalues --- 0.01251 0.01533 0.01583 0.01625 0.01794 Eigenvalues --- 0.01807 0.01828 0.01986 0.02041 0.02049 Eigenvalues --- 0.02076 0.02120 0.02127 0.02153 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02215 Eigenvalues --- 0.02237 0.02258 0.02317 0.02405 0.02426 Eigenvalues --- 0.02463 0.02471 0.03588 0.04586 0.05184 Eigenvalues --- 0.05514 0.05819 0.06563 0.07019 0.07482 Eigenvalues --- 0.08488 0.08558 0.09193 0.12628 0.13370 Eigenvalues --- 0.14766 0.15790 0.15853 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16035 0.16188 Eigenvalues --- 0.16468 0.17373 0.20355 0.21978 0.22226 Eigenvalues --- 0.22851 0.23054 0.23350 0.23652 0.23891 Eigenvalues --- 0.24025 0.24071 0.24673 0.24959 0.24993 Eigenvalues --- 0.25040 0.25122 0.25721 0.26083 0.26184 Eigenvalues --- 0.26622 0.30701 0.32296 0.33945 0.34193 Eigenvalues --- 0.34346 0.34683 0.34854 0.35031 0.35082 Eigenvalues --- 0.35143 0.35181 0.35279 0.35464 0.35634 Eigenvalues --- 0.35879 0.36214 0.37360 0.37962 0.39616 Eigenvalues --- 0.40058 0.41384 0.41641 0.41914 0.42297 Eigenvalues --- 0.43308 0.43589 0.44677 0.45147 0.45299 Eigenvalues --- 0.45821 0.46440 0.46658 0.46765 0.48623 Eigenvalues --- 0.49038 0.50728 0.51141 0.51315 0.52137 Eigenvalues --- 0.53148 0.54439 0.54879 0.55118 0.56247 Eigenvalues --- 0.59251 0.65737 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.10624072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35711829D-03 Quartic linear search produced a step of -0.49978. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 -0.00000 0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 -0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 -0.00000 0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57349 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 -0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 -0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 0.00000 2.04128 R18 2.93077 -0.00000 -0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 -0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 -0.00000 -0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 -0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 -0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 0.00000 0.00000 -0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 -0.00000 0.00000 2.58766 R31 2.60791 0.00000 -0.00000 0.00000 0.00000 2.60791 R32 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R33 2.65141 0.00000 0.00000 -0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R35 2.76898 -0.00000 -0.00000 0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R42 2.65336 -0.00000 -0.00000 0.00000 -0.00000 2.65336 R43 2.69217 0.00000 0.00000 -0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 -0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 -0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 -0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 -0.00000 0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 -0.00000 0.00000 0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 -0.00000 2.02158 A10 2.14702 -0.00000 -0.00000 0.00000 -0.00000 2.14702 A11 2.11453 0.00000 -0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A13 2.21872 0.00000 -0.00000 0.00000 0.00000 2.21873 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 -0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91214 -0.00000 -0.00000 0.00000 -0.00000 1.91213 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94305 0.00000 0.00000 -0.00000 -0.00000 1.94305 A23 1.95897 0.00000 -0.00000 0.00000 0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 0.00000 -0.00000 0.00000 0.00000 1.93113 A26 1.91025 0.00000 -0.00000 0.00000 0.00000 1.91025 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 -0.00000 0.00000 0.00000 2.12187 A29 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 A30 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 -0.00000 0.00000 2.12487 A32 2.07942 -0.00000 -0.00000 0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 -0.00000 0.00000 -0.00000 2.06660 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07016 0.00000 0.00000 -0.00000 0.00000 2.07017 A38 2.14949 0.00000 -0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A42 2.13005 -0.00000 -0.00000 0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 -0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 0.00000 2.04278 A45 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 -0.00000 -0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 0.00000 -0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 -0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 -0.00000 -0.00000 0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 -0.00000 -0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 -0.00000 0.00000 0.00000 2.10374 A60 2.07237 0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A63 2.09198 -0.00000 -0.00000 0.00000 0.00000 2.09198 A64 2.09354 -0.00000 -0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 -0.00000 0.00000 -0.00000 2.09570 A67 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A68 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 -0.00000 0.00000 2.07636 A72 2.09946 -0.00000 -0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 -0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 -0.00000 0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00001 0.00536 D4 3.13754 0.00000 0.00000 -0.00000 0.00000 3.13754 D5 -2.98222 -0.00000 0.00000 -0.00000 -0.00000 -2.98222 D6 -0.93784 -0.00000 0.00001 -0.00001 -0.00000 -0.93785 D7 1.21036 -0.00000 0.00001 -0.00001 -0.00000 1.21036 D8 0.00319 0.00000 0.00001 0.00001 0.00002 0.00321 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01169 -0.00000 -0.00001 -0.00001 -0.00002 -0.01171 D11 3.13377 -0.00000 0.00000 -0.00001 -0.00000 3.13376 D12 -0.01327 -0.00000 -0.00001 0.00000 -0.00000 -0.01327 D13 -3.03323 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D15 -3.12515 0.00000 0.00001 0.00000 0.00001 -3.12515 D16 0.01661 0.00000 0.00001 0.00000 0.00002 0.01662 D17 -3.12864 0.00000 -0.00000 0.00000 0.00000 -3.12863 D18 3.02323 0.00000 0.00000 0.00000 0.00001 3.02324 D19 -0.12201 -0.00000 -0.00001 0.00000 -0.00001 -0.12202 D20 1.72656 -0.00000 -0.00001 0.00000 -0.00001 1.72655 D21 -0.39138 0.00000 -0.00001 0.00000 -0.00001 -0.39139 D22 -2.47077 -0.00000 -0.00001 0.00000 -0.00001 -2.47078 D23 -1.26729 0.00000 -0.00000 0.00000 -0.00000 -1.26730 D24 2.89794 0.00000 -0.00000 0.00000 0.00000 2.89794 D25 0.81856 0.00000 -0.00000 0.00000 0.00000 0.81856 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 -0.00000 0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88699 0.00000 -0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 0.00000 -0.00000 -0.00000 -0.00000 -2.98626 D33 -3.00492 -0.00000 0.00000 -0.00001 -0.00000 -3.00492 D34 1.20365 -0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89561 -0.00000 0.00000 -0.00000 -0.00000 -0.89561 D36 -0.91288 0.00000 0.00000 -0.00001 -0.00000 -0.91288 D37 -2.98749 0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08393 0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 0.00000 -0.00000 -0.00000 -0.00000 -3.10299 D41 1.91129 -0.00000 0.00000 -0.00001 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10777 D43 -2.25977 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20840 -0.00000 -0.00001 0.00000 -0.00001 0.20839 D46 -2.95867 -0.00000 -0.00001 0.00000 -0.00001 -2.95868 D47 -1.81569 -0.00000 -0.00001 0.00000 -0.00001 -1.81570 D48 1.30043 -0.00000 -0.00001 0.00000 -0.00001 1.30042 D49 2.37495 0.00000 -0.00001 0.00000 -0.00001 2.37494 D50 -0.79212 0.00000 -0.00001 0.00000 -0.00001 -0.79213 D51 -3.04061 -0.00000 -0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 0.00000 -0.00000 0.00000 -0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 -0.00000 0.00000 0.00000 3.06762 D55 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01069 D56 3.06894 0.00000 0.00000 -0.00000 0.00000 3.06895 D57 -3.03143 0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 -0.00000 0.00000 -0.00000 -3.13973 D60 -0.03633 0.00000 -0.00000 0.00000 0.00000 -0.03633 D61 0.05677 -0.00000 -0.00000 -0.00000 -0.00000 0.05676 D62 -3.12302 0.00000 0.00000 -0.00000 -0.00000 -3.12302 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05957 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 -0.00000 0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 -0.00000 0.00000 -0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07226 0.00000 0.00000 -0.00000 0.00000 3.07226 D69 3.05379 -0.00000 -0.00000 0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 -0.00000 0.00000 -0.00000 -0.02438 D71 0.03408 -0.00000 0.00000 -0.00000 -0.00000 0.03408 D72 3.11326 -0.00000 0.00000 -0.00000 0.00000 3.11326 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 -0.00000 -0.00000 -0.00001 0.00485 D76 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D79 -3.08532 0.00000 -0.00001 0.00000 -0.00001 -3.08533 D80 0.05330 0.00000 -0.00001 0.00000 -0.00001 0.05329 D81 0.06293 0.00000 -0.00001 -0.00000 -0.00001 0.06292 D82 -3.08163 0.00000 -0.00001 -0.00000 -0.00001 -3.08164 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 -0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.604393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039414 7.367774 1.070508 3 9 0 2.829137 10.167629 4.825039 4 8 0 2.569244 5.935562 5.052265 5 1 0 1.619688 5.752532 5.047941 6 7 0 4.946103 6.168483 1.651872 7 7 0 4.798887 8.214969 2.636004 8 7 0 4.641387 7.222436 3.555062 9 7 0 1.773048 7.738302 8.786696 10 7 0 0.082950 9.097256 16.079704 11 6 0 4.981575 7.522489 1.521240 12 6 0 4.720402 6.019776 2.946439 13 6 0 4.279650 7.531769 4.917408 14 6 0 2.760064 7.335107 5.157103 15 6 0 1.972662 8.099976 4.047896 16 6 0 1.291107 7.382825 3.062800 17 6 0 0.697446 8.074048 2.015427 18 6 0 0.724703 9.467945 1.939690 19 6 0 1.427016 10.159869 2.905628 20 6 0 2.046182 9.487036 3.924939 21 6 0 2.370592 7.854597 6.483729 22 6 0 2.086569 7.135459 7.626842 23 6 0 1.806290 5.512942 9.416025 24 6 0 1.626317 6.854185 9.786530 25 6 0 1.295650 7.315227 11.137511 26 6 0 1.202194 6.420525 12.213905 27 6 0 0.890219 6.872909 13.484818 28 6 0 0.665227 8.241068 13.701861 29 6 0 0.757414 9.145107 12.631485 30 6 0 1.069991 8.681462 11.365656 31 6 0 0.345292 8.711358 15.008019 32 1 0 5.156584 8.018925 0.576581 33 1 0 4.611149 5.090778 3.486673 34 1 0 1.257356 6.300157 3.066581 35 1 0 0.163288 9.958208 1.145509 36 1 0 2.317683 8.932548 6.595295 37 1 0 1.725701 4.634318 10.041638 38 1 0 1.378570 5.360140 12.066274 39 1 0 0.820798 6.176307 14.312903 40 1 0 0.583293 10.202012 12.801781 41 1 0 1.143811 9.372177 10.532951 42 1 0 4.565255 8.563838 5.111601 43 1 0 4.819293 6.868632 5.597989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318377 0.000000 3 F 5.680591 5.451445 0.000000 4 O 2.811302 4.930077 4.246124 0.000000 5 H 2.811278 4.574521 4.583180 0.967045 0.000000 6 N 6.769598 5.084474 5.526636 4.155283 4.771932 7 N 6.438774 5.081446 3.533366 4.000665 4.689173 8 N 5.231361 5.231853 3.683918 2.862070 3.676952 9 N 2.618086 7.917217 4.765677 4.222531 4.236165 10 N 9.345165 15.108572 11.634204 11.738073 11.629641 11 C 7.188328 4.965083 4.748142 4.561339 5.183884 12 C 5.498235 5.219948 4.930589 3.011491 3.755284 13 C 4.161877 5.727576 3.010030 2.343406 3.202830 14 C 3.332759 4.909507 2.852756 1.416379 1.953694 15 C 4.632063 3.624694 2.369111 2.459544 2.575884 16 C 5.204981 2.352911 3.636778 2.772395 2.589712 17 C 6.537647 1.350815 4.101354 4.159223 3.928882 18 C 7.283938 2.373988 3.639154 5.056499 4.926105 19 C 6.880229 3.617859 2.377003 4.874167 4.904207 20 C 5.647619 4.082421 1.373465 3.762636 3.922952 21 C 2.818175 5.913911 2.882990 2.402342 2.654058 22 C 1.786530 6.872433 4.194706 2.881176 2.963309 23 C 1.689117 8.729828 6.617362 4.450068 4.378628 24 C 2.566713 8.874180 6.086220 4.913883 4.864968 25 C 3.989143 10.145217 7.094722 6.368338 6.295227 26 C 4.666963 11.243871 8.442930 7.307058 7.209130 27 C 6.045629 12.453266 9.466063 8.649028 8.542146 28 C 6.761899 12.676962 9.337672 9.151839 9.055062 29 C 6.320025 11.718815 8.141141 8.427840 8.352438 30 C 5.016387 10.429666 6.934187 7.046036 6.985293 31 C 8.180108 14.005463 10.582216 10.572041 10.468137 32 H 8.233407 5.182026 5.299372 5.573731 6.135082 33 H 4.938956 5.650073 5.544476 2.708157 3.438650 34 H 4.889107 2.570505 4.529902 2.407679 2.087334 35 H 8.316898 2.594479 4.548577 6.101889 5.919272 36 H 3.767547 6.177564 2.218291 3.380259 3.604720 37 H 2.421191 9.528720 7.684270 5.224810 5.118462 38 H 4.364522 11.257477 8.812013 7.137586 7.033428 39 H 6.726704 13.318828 10.487308 9.427324 9.308992 40 H 7.160564 12.081038 8.286942 9.066510 8.999669 41 H 4.978880 9.735253 6.004442 6.624206 6.588902 42 H 4.804771 6.184192 2.380834 3.300820 4.072329 43 H 3.743294 6.602611 3.929574 2.496229 3.433032 6 7 8 9 10 6 N 0.000000 7 N 2.275586 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964817 6.871239 5.988613 0.000000 10 N 15.504525 14.274157 13.459605 7.608624 0.000000 11 C 1.360755 1.324992 2.083792 7.945317 15.441026 12 C 1.322481 2.218424 1.350207 6.763788 14.263923 13 C 3.600893 2.437453 1.443097 4.614877 12.027464 14 C 4.292601 3.359598 2.473582 3.782950 11.383115 15 C 4.279363 3.161362 2.852202 4.756772 12.220065 16 C 4.101748 3.630308 3.390048 5.755138 13.184790 17 C 4.670592 4.150517 4.318610 6.864381 14.114830 18 C 5.365585 4.319001 4.795013 7.139480 14.159422 19 C 5.466904 3.901902 4.402551 6.369512 13.285026 20 C 4.958746 3.294980 3.464147 5.173911 12.318463 21 C 5.729143 4.564151 3.759419 2.382066 9.942848 22 C 6.694194 5.781909 4.807708 1.344238 8.905841 23 C 8.400608 7.888300 6.731347 2.312875 7.760272 24 C 8.812708 7.940212 6.932349 1.342707 6.856922 25 C 10.228302 9.238930 8.288311 2.435823 5.391803 26 C 11.208787 10.387128 9.351293 3.715935 4.833425 27 C 12.528568 11.609288 10.620428 4.858049 3.511814 28 C 12.954680 11.812749 10.945547 5.063486 2.593499 29 C 12.122594 10.821659 10.058000 4.218177 3.513887 30 C 10.756249 9.504163 8.711430 2.834586 4.834189 31 C 14.353408 13.158559 12.322482 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884427 16.347825 33 H 2.154098 3.243371 2.132970 6.569204 13.969283 34 H 3.952922 4.048993 3.541310 5.920634 13.362049 35 H 6.123213 5.171966 5.774406 8.118315 14.959206 36 H 6.243883 4.727291 4.191313 2.554426 9.745521 37 H 9.116623 8.781171 7.568042 3.348408 7.686005 38 H 11.038137 10.429698 9.303486 4.070245 5.634917 39 H 13.316152 12.503252 11.463963 5.821132 3.492556 40 H 12.634237 11.183139 10.528429 4.858631 3.495083 41 H 10.178145 8.778410 8.096009 2.472831 5.653978 42 H 4.225221 2.510951 2.056202 4.688737 11.860644 43 H 4.009754 3.253675 2.080957 4.494862 11.716060 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264941 3.234201 1.550893 0.000000 15 C 3.971277 3.618082 2.530040 1.560566 0.000000 16 C 4.001933 3.692087 3.520390 2.558557 1.396151 17 C 4.347666 4.612048 4.641955 3.830216 2.399537 18 C 4.699027 5.372990 5.025259 4.363878 2.805934 19 C 4.637585 5.290409 4.369404 3.850381 2.417780 20 C 4.272440 4.486737 3.129927 2.580437 1.394438 21 C 5.617280 4.626078 2.490398 1.476989 2.480291 22 C 6.768251 5.485252 3.508232 2.567697 3.708386 23 C 8.743474 7.113682 5.516405 4.729523 5.961312 24 C 8.945357 7.553572 5.586380 4.790435 5.882506 25 C 10.300566 8.972222 6.902233 6.157124 7.164972 26 C 11.394347 9.920903 7.996528 7.284358 8.372448 27 C 12.660503 11.245246 9.237037 8.547560 9.577728 28 C 12.942749 11.707164 9.525428 8.844320 9.743118 29 C 11.996415 10.921222 8.632264 7.946892 8.731960 30 C 10.656277 9.554752 7.294080 6.573823 7.396117 31 C 14.310896 13.109841 10.894541 10.235514 11.097136 32 H 1.081415 3.130987 4.455235 5.214604 4.711046 33 H 3.148549 1.080197 2.848742 3.354678 4.041270 34 H 4.213310 3.476454 3.751891 2.774803 2.171173 35 H 5.412004 6.286643 6.087632 5.451310 3.892391 36 H 5.901747 5.250852 2.937142 2.194519 2.702121 37 H 9.567624 7.824933 6.416822 5.676518 6.927967 38 H 11.351438 9.735212 8.014893 7.317490 8.494353 39 H 13.518540 12.017817 10.103279 9.430389 10.507029 40 H 12.400619 11.477567 9.108051 8.449768 9.109304 41 H 9.967985 9.032484 6.689911 5.971739 6.660438 42 H 3.761439 3.344286 1.088323 2.184162 2.840453 43 H 4.132039 2.785867 1.092774 2.156944 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396219 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396065 2.731640 2.384928 1.369330 0.000000 21 C 3.618095 4.776327 5.095108 4.359750 3.052459 22 C 4.639443 5.856500 6.295940 5.645523 4.385845 23 C 6.642691 7.909340 8.526867 8.007687 6.782551 24 C 6.752805 7.920916 8.319708 7.636365 6.439445 25 C 8.074995 9.173117 9.463619 8.710519 7.569759 26 C 9.201991 10.343977 10.727267 10.033806 8.878219 27 C 10.442182 11.533725 11.834339 11.091055 9.978036 28 C 10.691956 11.687672 11.826133 10.991850 9.952271 29 C 9.744239 10.670120 10.696718 9.801551 8.808053 30 C 8.406709 9.377341 9.465020 8.595651 7.547594 31 C 12.056028 13.012979 13.095709 12.236673 11.239634 32 H 4.639809 4.685854 4.857911 4.890581 4.800151 33 H 4.056579 5.136296 6.054520 6.014316 5.108642 34 H 1.083201 2.136613 3.404186 3.866791 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991744 4.933293 4.949635 3.989141 2.740798 37 H 7.513144 8.792560 9.487228 9.030147 7.814448 38 H 9.228296 10.433060 10.947570 10.342010 9.151957 39 H 11.324385 12.443655 12.803925 12.098024 10.971431 40 H 10.163492 10.994849 10.887786 9.932144 9.024942 41 H 7.731906 8.627433 8.604008 7.673116 6.670329 42 H 4.038863 4.978567 5.062436 4.154777 2.933631 43 H 4.374892 5.592621 6.074969 5.439539 4.164767 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530335 2.226028 1.403068 0.000000 25 C 4.806673 3.603146 2.544110 1.465281 0.000000 26 C 6.021348 4.725928 3.002794 2.502017 1.402801 27 C 7.222912 5.984653 4.386772 3.770878 2.422781 28 C 7.426914 6.336280 5.207023 4.263444 2.798305 29 C 6.485573 5.554439 4.963058 3.754608 2.422833 30 C 5.119421 4.171605 3.792456 2.478321 1.403414 31 C 8.803374 7.745791 6.605663 5.688063 4.222937 32 H 6.533235 7.740264 9.779580 9.931897 11.266554 33 H 4.652004 5.262625 6.572874 7.190760 8.629949 34 H 3.915671 4.709703 6.421563 6.752836 8.134601 35 H 6.147679 7.326295 9.532118 9.297454 10.397485 36 H 1.085000 2.084954 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927994 38 H 6.194451 4.833381 2.688887 2.736929 2.166066 39 H 8.155641 6.872085 5.038915 4.647196 3.406719 40 H 6.972989 6.200289 5.911552 4.624671 3.407459 41 H 4.494912 3.786446 4.071867 2.670251 2.149324 42 H 2.683711 3.809276 5.953816 5.780591 6.968568 43 H 2.784386 3.413974 5.049107 5.266800 6.580411 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713878 32 H 12.394329 13.643233 13.874243 12.881836 11.556095 33 H 9.463286 10.815924 11.394942 10.719909 9.354741 34 H 9.148282 10.440425 10.827139 9.991550 8.635992 35 H 11.666358 12.739939 12.683158 11.530038 10.339419 36 H 6.254867 7.331118 7.328850 6.238206 4.937218 37 H 2.860653 4.191038 5.246950 5.290756 4.308405 38 H 1.085044 2.130545 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145348 9.299242 9.439649 8.449035 7.165467 43 H 7.553447 8.811340 9.209375 8.435121 7.114043 31 32 33 34 35 31 C 0.000000 32 H 15.228079 0.000000 33 H 12.808105 4.164154 0.000000 34 H 12.216533 4.935407 3.589847 0.000000 35 H 13.919660 5.386790 6.996885 4.274207 0.000000 36 H 8.643679 6.717067 5.448185 4.528311 5.949249 37 H 6.572117 10.621386 7.176471 7.186500 10.484562 38 H 4.577357 12.383681 9.172332 9.049463 11.911433 39 H 2.671287 14.521736 11.521822 11.255473 13.715515 40 H 2.673233 13.233911 11.363080 10.509660 11.666384 41 H 4.593533 10.819563 8.944431 8.074458 9.456687 42 H 10.759598 4.605758 3.834663 4.499838 6.086991 43 H 10.581162 5.162507 2.767986 4.406652 7.144819 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601185 2.178638 0.000000 39 H 8.330606 4.630365 2.454502 0.000000 40 H 6.568114 6.318441 4.961568 4.306529 0.000000 41 H 4.132358 4.798676 4.301469 4.960439 2.479999 42 H 2.718248 6.914439 8.293740 10.216909 8.813542 43 H 3.392996 5.857345 7.480162 9.613376 8.997207 41 42 43 41 H 0.000000 42 H 6.461481 0.000000 43 H 6.643098 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450189 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4510292998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000006 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2600 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2674 2479. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001364 0.000000068 0.000000625 2 9 0.000002093 0.000000031 -0.000000691 3 9 0.000002011 -0.000000912 -0.000000326 4 8 -0.000000045 -0.000000668 0.000000175 5 1 -0.000000582 -0.000000060 0.000000248 6 7 0.000000555 -0.000002565 0.000001092 7 7 0.000001800 -0.000001966 0.000000703 8 7 0.000000952 -0.000002205 0.000000581 9 7 -0.000000428 0.000000481 -0.000000388 10 7 -0.000002512 0.000002827 -0.000001165 11 6 0.000002381 -0.000002491 0.000001575 12 6 0.000001068 -0.000002048 0.000001282 13 6 0.000000551 -0.000001646 0.000000953 14 6 0.000000325 -0.000000441 0.000000535 15 6 0.000001562 -0.000000553 0.000000058 16 6 0.000001309 -0.000000149 -0.000000318 17 6 0.000001909 -0.000000101 -0.000000697 18 6 0.000002833 -0.000000428 -0.000000811 19 6 0.000002771 -0.000000233 -0.000000881 20 6 0.000002175 -0.000000423 -0.000000255 21 6 0.000000294 -0.000000476 -0.000000242 22 6 -0.000000579 0.000000442 0.000000543 23 6 -0.000002097 0.000000690 -0.000000167 24 6 -0.000001411 0.000000978 0.000000215 25 6 -0.000001648 0.000001395 -0.000000451 26 6 -0.000002479 0.000001585 -0.000000201 27 6 -0.000002796 0.000002167 -0.000000335 28 6 -0.000002073 0.000001997 -0.000000902 29 6 -0.000001252 0.000001769 -0.000000714 30 6 -0.000001054 0.000001207 -0.000000675 31 6 -0.000002367 0.000002629 -0.000000568 32 1 0.000002547 -0.000002811 0.000000917 33 1 -0.000000142 -0.000002072 0.000001462 34 1 0.000000614 -0.000000367 -0.000000090 35 1 0.000003292 0.000000038 -0.000001258 36 1 0.000000706 -0.000000037 -0.000000181 37 1 -0.000002749 0.000000720 0.000000465 38 1 -0.000003025 0.000001290 0.000000115 39 1 -0.000003439 0.000002069 -0.000000148 40 1 -0.000000772 0.000002043 -0.000001047 41 1 -0.000000366 0.000001319 -0.000000764 42 1 0.000001137 -0.000001439 0.000000647 43 1 0.000000294 -0.000001655 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003439 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000094 Search for a local minimum. Step number 19 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= -3.23D-11 DEPred=-3.60D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 5.13D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00217 0.00580 0.00766 0.00965 0.01142 Eigenvalues --- 0.01246 0.01528 0.01582 0.01643 0.01794 Eigenvalues --- 0.01807 0.01828 0.01983 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02145 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02220 Eigenvalues --- 0.02241 0.02281 0.02299 0.02402 0.02436 Eigenvalues --- 0.02462 0.02470 0.03583 0.04601 0.05230 Eigenvalues --- 0.05529 0.06013 0.06577 0.07042 0.07486 Eigenvalues --- 0.08497 0.08559 0.09229 0.12651 0.13396 Eigenvalues --- 0.15134 0.15663 0.15850 0.15982 0.16001 Eigenvalues --- 0.16005 0.16007 0.16024 0.16035 0.16170 Eigenvalues --- 0.16432 0.17481 0.20390 0.21940 0.22204 Eigenvalues --- 0.22938 0.23101 0.23383 0.23659 0.23929 Eigenvalues --- 0.24048 0.24135 0.24614 0.24946 0.24995 Eigenvalues --- 0.25028 0.25126 0.25720 0.26073 0.26156 Eigenvalues --- 0.26532 0.30398 0.32340 0.33984 0.34212 Eigenvalues --- 0.34283 0.34669 0.34856 0.35031 0.35090 Eigenvalues --- 0.35143 0.35184 0.35278 0.35465 0.35646 Eigenvalues --- 0.35900 0.36235 0.37264 0.37892 0.39599 Eigenvalues --- 0.40327 0.41390 0.41668 0.41876 0.42293 Eigenvalues --- 0.43329 0.43635 0.44672 0.45027 0.45333 Eigenvalues --- 0.45739 0.46440 0.46659 0.46744 0.48694 Eigenvalues --- 0.48931 0.50845 0.51111 0.51469 0.52138 Eigenvalues --- 0.53107 0.54352 0.54776 0.55204 0.56235 Eigenvalues --- 0.59094 0.65667 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.02620672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16743457D-03 Quartic linear search produced a step of -0.23163. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 0.00000 -0.00000 0.00000 0.00000 1.82745 R6 2.67657 0.00000 -0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 -0.00000 0.00000 0.00000 2.57145 R8 2.49913 -0.00000 -0.00000 0.00000 -0.00000 2.49913 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 -0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 -0.00000 -0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 -0.00000 0.00000 0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 -0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 -0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 -0.00000 0.00000 0.00000 2.58766 R31 2.60791 -0.00000 -0.00000 0.00000 -0.00000 2.60791 R32 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 R33 2.65141 0.00000 -0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 0.00000 -0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 -0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 -0.00000 -0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 -0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 -0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 0.00000 2.25382 A8 1.95271 -0.00000 -0.00000 -0.00000 -0.00000 1.95271 A9 2.02158 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 -0.00000 0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 -0.00000 0.00000 0.00000 2.21873 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 -0.00000 0.00000 0.00000 1.91143 A18 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 -0.00000 0.00000 0.00000 1.88668 A20 1.91213 0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94305 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 -0.00000 0.00000 0.00000 1.95897 A24 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 -0.00000 -0.00000 -0.00000 -0.00000 1.93113 A26 1.91025 -0.00000 -0.00000 0.00000 0.00000 1.91026 A27 2.08985 0.00000 -0.00000 0.00000 -0.00000 2.08985 A28 2.12187 0.00000 -0.00000 0.00000 0.00000 2.12187 A29 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 A30 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 -0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 -0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 -0.00000 0.00000 0.00000 2.14949 A39 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 0.00000 -0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 -0.00000 0.00000 -0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 -0.00000 -0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 -0.00000 0.00000 0.00000 1.95265 A50 2.09826 -0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 -0.00000 -0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 0.00000 -0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 -0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 -0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 -0.00000 -0.00000 0.00000 -0.00000 2.09198 A64 2.09354 -0.00000 -0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 -0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 0.00000 -0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06955 0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 -0.00000 -0.00000 -0.00000 3.13754 D5 -2.98222 -0.00000 0.00000 -0.00001 -0.00001 -2.98223 D6 -0.93785 -0.00000 0.00000 -0.00001 -0.00001 -0.93786 D7 1.21036 -0.00000 0.00000 -0.00001 -0.00001 1.21035 D8 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 -0.00000 0.00000 -0.01171 D11 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03323 -0.00000 -0.00000 -0.00000 -0.00001 -3.03324 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12515 -0.00000 -0.00000 0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 -0.00000 0.00000 -0.00000 0.01662 D17 -3.12863 0.00000 -0.00000 0.00000 0.00000 -3.12863 D18 3.02324 -0.00000 -0.00000 0.00000 0.00000 3.02324 D19 -0.12202 0.00000 0.00000 0.00000 0.00001 -0.12201 D20 1.72655 0.00000 0.00000 0.00001 0.00001 1.72656 D21 -0.39139 0.00000 0.00000 0.00001 0.00001 -0.39138 D22 -2.47078 0.00000 0.00000 0.00001 0.00001 -2.47076 D23 -1.26730 0.00000 0.00000 0.00001 0.00001 -1.26729 D24 2.89794 0.00000 -0.00000 0.00001 0.00001 2.89795 D25 0.81856 0.00000 -0.00000 0.00001 0.00001 0.81857 D26 0.02002 -0.00000 -0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 -0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01622 -0.00000 -0.00000 -0.00000 -0.00000 -0.01622 D29 3.13138 0.00000 -0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 -0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00001 -0.00000 -3.00492 D34 1.20365 0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89561 0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91288 -0.00000 0.00000 -0.00001 -0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 -0.00000 0.00000 0.00000 0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 -0.00000 0.00000 1.91128 D42 -1.10777 0.00000 0.00000 -0.00000 0.00000 -1.10777 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20839 0.00000 0.00000 0.00001 0.00001 0.20840 D46 -2.95868 0.00000 0.00000 0.00001 0.00001 -2.95867 D47 -1.81570 0.00000 0.00000 0.00001 0.00001 -1.81569 D48 1.30042 0.00000 0.00000 0.00001 0.00001 1.30043 D49 2.37494 0.00000 0.00000 0.00001 0.00001 2.37495 D50 -0.79213 0.00000 0.00000 0.00001 0.00001 -0.79212 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 0.00000 -0.00000 0.00000 0.00000 3.06762 D55 -0.01069 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D56 3.06895 -0.00000 -0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 -0.00000 -0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 -0.00000 -0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 -0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12302 D63 -3.12009 0.00000 -0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 -0.00000 0.00000 -0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07226 0.00000 -0.00000 0.00000 0.00000 3.07226 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03408 0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11326 -0.00000 -0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08533 0.00000 0.00000 0.00003 0.00003 -3.08529 D80 0.05329 0.00000 0.00000 0.00003 0.00003 0.05333 D81 0.06292 0.00000 0.00000 0.00003 0.00004 0.06296 D82 -3.08164 0.00000 0.00000 0.00003 0.00004 -3.08160 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D89 -0.00174 0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.768094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175796 5.357335 7.775182 2 9 0 0.039421 7.367795 1.070495 3 9 0 2.829143 10.167628 4.825044 4 8 0 2.569225 5.935562 5.052260 5 1 0 1.619668 5.752537 5.047939 6 7 0 4.946100 6.168471 1.651879 7 7 0 4.798901 8.214958 2.636012 8 7 0 4.641382 7.222425 3.555067 9 7 0 1.773044 7.738302 8.786695 10 7 0 0.082958 9.097253 16.079707 11 6 0 4.981593 7.522477 1.521249 12 6 0 4.720387 6.019764 2.946443 13 6 0 4.279641 7.531760 4.917412 14 6 0 2.760053 7.335106 5.157102 15 6 0 1.972660 8.099982 4.047892 16 6 0 1.291104 7.382836 3.062793 17 6 0 0.697453 8.074064 2.015418 18 6 0 0.724719 9.467961 1.939683 19 6 0 1.427032 10.159879 2.905625 20 6 0 2.046188 9.487041 3.924938 21 6 0 2.370580 7.854596 6.483727 22 6 0 2.086562 7.135459 7.626842 23 6 0 1.806289 5.512942 9.416025 24 6 0 1.626316 6.854186 9.786530 25 6 0 1.295651 7.315227 11.137511 26 6 0 1.202238 6.420530 12.213913 27 6 0 0.890265 6.872913 13.484827 28 6 0 0.665231 8.241067 13.701863 29 6 0 0.757375 9.145100 12.631479 30 6 0 1.069950 8.681457 11.365649 31 6 0 0.345299 8.711356 15.008022 32 1 0 5.156617 8.018912 0.576592 33 1 0 4.611117 5.090768 3.486676 34 1 0 1.257346 6.300168 3.066574 35 1 0 0.163312 9.958228 1.145499 36 1 0 2.317669 8.932548 6.595292 37 1 0 1.725699 4.634319 10.041639 38 1 0 1.378650 5.360150 12.066288 39 1 0 0.820879 6.176316 14.312918 40 1 0 0.583220 10.202001 12.801769 41 1 0 1.143736 9.372168 10.532938 42 1 0 4.565249 8.563829 5.111603 43 1 0 4.819280 6.868623 5.597996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318393 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811305 4.930076 4.246123 0.000000 5 H 2.811283 4.574527 4.583180 0.967045 0.000000 6 N 6.769591 5.084474 5.526639 4.155282 4.771936 7 N 6.438770 5.081455 3.533374 4.000669 4.689183 8 N 5.231352 5.231852 3.683921 2.862069 3.676955 9 N 2.618086 7.917226 4.765675 4.222533 4.236164 10 N 9.345164 15.108586 11.634203 11.738075 11.629639 11 C 7.188324 4.965095 4.748150 4.561343 5.183895 12 C 5.498225 5.219943 4.930590 3.011486 3.755284 13 C 4.161867 5.727575 3.010029 2.343406 3.202831 14 C 3.332758 4.909507 2.852756 1.416379 1.953694 15 C 4.632069 3.624694 2.369111 2.459544 2.575887 16 C 5.204992 2.352911 3.636778 2.772395 2.589717 17 C 6.537660 1.350815 4.101355 4.159222 3.928887 18 C 7.283949 2.373988 3.639154 5.056498 4.926110 19 C 6.880237 3.617859 2.377003 4.874166 4.904211 20 C 5.647624 4.082421 1.373465 3.762635 3.922955 21 C 2.818175 5.913912 2.882989 2.402343 2.654055 22 C 1.786530 6.872441 4.194705 2.881178 2.963309 23 C 1.689117 8.729844 6.617359 4.450071 4.378631 24 C 2.566713 8.874193 6.086218 4.913885 4.864969 25 C 3.989142 10.145230 7.094719 6.368340 6.295226 26 C 4.666962 11.243897 8.442924 7.307060 7.209136 27 C 6.045628 12.453292 9.466057 8.649030 8.542151 28 C 6.761898 12.676975 9.337669 9.151840 9.055060 29 C 6.320024 11.718815 8.141143 8.427840 8.352431 30 C 5.016386 10.429664 6.934189 7.046037 6.985285 31 C 8.180107 14.005476 10.582214 10.572042 10.468136 32 H 8.233406 5.182045 5.299383 5.573736 6.135096 33 H 4.938940 5.650061 5.544472 2.708146 3.438641 34 H 4.889118 2.570505 4.529902 2.407678 2.087340 35 H 8.316911 2.594479 4.548577 6.101888 5.919278 36 H 3.767547 6.177560 2.218289 3.380259 3.604715 37 H 2.421191 9.528738 7.684267 5.224814 5.118465 38 H 4.364521 11.257514 8.812003 7.137588 7.033440 39 H 6.726703 13.318862 10.487300 9.427326 9.309000 40 H 7.160563 12.081028 8.286948 9.066510 8.999657 41 H 4.978880 9.735237 6.004449 6.624206 6.588888 42 H 4.804762 6.184187 2.380830 3.300820 4.072328 43 H 3.743279 6.602612 3.929572 2.496233 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275586 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964814 6.871239 5.988609 0.000000 10 N 15.504520 14.274155 13.459599 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945318 15.441024 12 C 1.322481 2.218424 1.350207 6.763782 14.263916 13 C 3.600893 2.437453 1.443097 4.614872 12.027458 14 C 4.292601 3.359604 2.473583 3.782949 11.383115 15 C 4.279365 3.161371 2.852203 4.756775 12.220069 16 C 4.101750 3.630318 3.390048 5.755144 13.184798 17 C 4.670594 4.150526 4.318609 6.864389 14.114841 18 C 5.365586 4.319010 4.795012 7.139488 14.159434 19 C 5.466905 3.901911 4.402551 6.369517 13.285035 20 C 4.958749 3.294989 3.464148 5.173914 12.318467 21 C 5.729143 4.564156 3.759419 2.382066 9.942849 22 C 6.694192 5.781910 4.807704 1.344238 8.905841 23 C 8.400601 7.888295 6.731339 2.312875 7.760271 24 C 8.812703 7.940209 6.932342 1.342707 6.856922 25 C 10.228296 9.238927 8.288304 2.435822 5.391803 26 C 11.208774 10.387115 9.351276 3.715934 4.833425 27 C 12.528555 11.609277 10.620413 4.858048 3.511814 28 C 12.954675 11.812746 10.945541 5.063486 2.593500 29 C 12.122597 10.821666 10.058004 4.218178 3.513887 30 C 10.756252 9.504171 8.711434 2.834587 4.834189 31 C 14.353404 13.158557 12.322476 6.456794 1.168866 32 H 2.150509 2.099429 3.125886 8.884430 16.347825 33 H 2.154098 3.243371 2.132969 6.569194 13.969273 34 H 3.952924 4.049002 3.541311 5.920639 13.362055 35 H 6.123213 5.171974 5.774404 8.118325 14.959221 36 H 6.243885 4.727298 4.191316 2.554426 9.745522 37 H 9.116616 8.781165 7.568033 3.348408 7.686003 38 H 11.038116 10.429677 9.303460 4.070243 5.634917 39 H 13.316134 12.503234 11.463942 5.821130 3.492556 40 H 12.634245 11.183154 10.528440 4.858632 3.495083 41 H 10.178155 8.778428 8.096024 2.472834 5.653979 42 H 4.225219 2.510947 2.056201 4.688732 11.860640 43 H 4.009755 3.253672 2.080957 4.494853 11.716049 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264947 3.234199 1.550894 0.000000 15 C 3.971287 3.618080 2.530040 1.560566 0.000000 16 C 4.001945 3.692084 3.520389 2.558557 1.396151 17 C 4.347679 4.612045 4.641954 3.830216 2.399537 18 C 4.699039 5.372987 5.025257 4.363878 2.805935 19 C 4.637595 5.290406 4.369402 3.850381 2.417780 20 C 4.272450 4.486736 3.129926 2.580437 1.394438 21 C 5.617284 4.626076 2.490398 1.476988 2.480291 22 C 6.768253 5.485247 3.508227 2.567696 3.708390 23 C 8.743470 7.113672 5.516395 4.729522 5.961317 24 C 8.945355 7.553564 5.586372 4.790434 5.882510 25 C 10.300564 8.972215 6.902226 6.157123 7.164976 26 C 11.394335 9.920886 7.996510 7.284355 8.372455 27 C 12.660493 11.245231 9.237020 8.547557 9.577735 28 C 12.942747 11.707157 9.525421 8.844319 9.743122 29 C 11.996421 10.921223 8.632268 7.946893 8.731961 30 C 10.656284 9.554754 7.294085 6.573824 7.396117 31 C 14.310894 13.109834 10.894536 10.235513 11.097140 32 H 1.081415 3.130987 4.455235 5.214612 4.711059 33 H 3.148549 1.080197 2.848741 3.354671 4.041261 34 H 4.213322 3.476451 3.751891 2.774803 2.171173 35 H 5.412015 6.286639 6.087630 5.451311 3.892391 36 H 5.901754 5.250853 2.937145 2.194519 2.702118 37 H 9.567619 7.824923 6.416813 5.676517 6.927973 38 H 11.351418 9.735187 8.014865 7.317484 8.494362 39 H 13.518524 12.017796 10.103257 9.430386 10.507038 40 H 12.400632 11.477574 9.108063 8.449771 9.109302 41 H 9.968000 9.032493 6.689927 5.971743 6.660434 42 H 3.761436 3.344286 1.088323 2.184162 2.840449 43 H 4.132037 2.785870 1.092774 2.156945 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396219 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618096 4.776328 5.095110 4.359751 3.052460 22 C 4.639449 5.856508 6.295948 5.645528 4.385848 23 C 6.642701 7.909352 8.526879 8.007695 6.782555 24 C 6.752813 7.920927 8.319718 7.636373 6.439448 25 C 8.075003 9.173127 9.463629 8.710526 7.569762 26 C 9.202007 10.343998 10.727286 10.033818 8.878224 27 C 10.442197 11.533745 11.834358 11.091068 9.978041 28 C 10.691963 11.687683 11.826144 10.991858 9.952274 29 C 9.744239 10.670120 10.696719 9.801554 8.808054 30 C 8.406708 9.377339 9.465020 8.595653 7.547595 31 C 12.056036 13.012990 13.095720 12.236682 11.239638 32 H 4.639825 4.685873 4.857929 4.890597 4.800165 33 H 4.056568 5.136285 6.054510 6.014309 5.108635 34 H 1.083201 2.136614 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933289 4.949631 3.989138 2.740795 37 H 7.513156 8.792574 9.487241 9.030156 7.814452 38 H 9.228317 10.433089 10.947596 10.342025 9.151963 39 H 11.324404 12.443681 12.803950 12.098039 10.971437 40 H 10.163486 10.994841 10.887780 9.932143 9.024942 41 H 7.731896 8.627420 8.603998 7.673112 6.670328 42 H 4.038860 4.978562 5.062430 4.154770 2.933626 43 H 4.374893 5.592621 6.074968 5.439538 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603146 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502017 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207022 4.263443 2.798305 29 C 6.485575 5.554439 4.963057 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533241 7.740267 9.779578 9.931897 11.266554 33 H 4.651997 5.262615 6.572859 7.190748 8.629937 34 H 3.915670 4.709708 6.421573 6.752843 8.134608 35 H 6.147681 7.326304 9.532133 9.297467 10.397498 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841982 3.495307 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688887 2.736928 2.166066 39 H 8.155638 6.872084 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071866 2.670251 2.149324 42 H 2.683711 3.809272 5.953807 5.780584 6.968561 43 H 2.784384 3.413966 5.049093 5.266788 6.580399 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394320 13.643225 13.874243 12.881844 11.556104 33 H 9.463266 10.815905 11.394931 10.719905 9.354738 34 H 9.148297 10.440440 10.827145 9.991547 8.635988 35 H 11.666382 12.739962 12.683172 11.530040 10.339420 36 H 6.254864 7.331117 7.328851 6.238209 4.937221 37 H 2.860653 4.191038 5.246948 5.290753 4.308402 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145329 9.299225 9.439644 8.449042 7.165475 43 H 7.553420 8.811316 9.209364 8.435124 7.114047 31 32 33 34 35 31 C 0.000000 32 H 15.228080 0.000000 33 H 12.808095 4.164155 0.000000 34 H 12.216540 4.935423 3.589835 0.000000 35 H 13.919675 5.386808 6.996875 4.274207 0.000000 36 H 8.643680 6.717075 5.448181 4.528306 5.949245 37 H 6.572115 10.621383 7.176457 7.186511 10.484578 38 H 4.577357 12.383665 9.172304 9.049486 11.911465 39 H 2.671287 14.521723 11.521799 11.255492 13.715546 40 H 2.673234 13.233925 11.363082 10.509652 11.666378 41 H 4.593534 10.819580 8.944435 8.074446 9.456675 42 H 10.759593 4.605754 3.834664 4.499836 6.086984 43 H 10.581152 5.162504 2.767991 4.406656 7.144818 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178641 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568119 6.318438 4.961569 4.306529 0.000000 41 H 4.132365 4.798673 4.301469 4.960439 2.480000 42 H 2.718253 6.914430 8.293709 10.216884 8.813559 43 H 3.392999 5.857331 7.480122 9.613344 8.997220 41 42 43 41 H 0.000000 42 H 6.461503 0.000000 43 H 6.643118 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450188 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507408136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.000032 0.000018 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1743 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2490 1730. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001554 0.000000140 0.000000425 2 9 0.000002029 0.000000016 -0.000000700 3 9 0.000002033 -0.000000787 -0.000000326 4 8 -0.000000097 -0.000000807 0.000000413 5 1 -0.000000447 -0.000000098 0.000000233 6 7 0.000001145 -0.000002557 0.000001158 7 7 0.000002166 -0.000002162 0.000000829 8 7 0.000000890 -0.000002114 0.000000865 9 7 -0.000000602 0.000000521 -0.000000280 10 7 -0.000002518 0.000002849 -0.000001103 11 6 0.000001745 -0.000002514 0.000001172 12 6 0.000000746 -0.000001986 0.000001249 13 6 0.000000476 -0.000001609 0.000000975 14 6 0.000000454 -0.000000166 0.000000025 15 6 0.000001458 -0.000000825 -0.000000057 16 6 0.000001339 -0.000000221 -0.000000224 17 6 0.000002025 -0.000000026 -0.000000617 18 6 0.000002813 -0.000000296 -0.000000836 19 6 0.000002681 -0.000000383 -0.000000926 20 6 0.000002245 -0.000000344 -0.000000302 21 6 0.000000336 -0.000000261 -0.000000045 22 6 -0.000000490 0.000000248 0.000000294 23 6 -0.000001977 0.000000666 0.000000133 24 6 -0.000001445 0.000000851 0.000000156 25 6 -0.000001649 0.000001313 -0.000000376 26 6 -0.000002558 0.000001582 -0.000000104 27 6 -0.000002770 0.000001980 -0.000000370 28 6 -0.000002094 0.000002071 -0.000000784 29 6 -0.000001248 0.000001815 -0.000000771 30 6 -0.000001024 0.000001365 -0.000000614 31 6 -0.000002354 0.000002582 -0.000000725 32 1 0.000002520 -0.000002830 0.000000953 33 1 -0.000000103 -0.000001981 0.000001380 34 1 0.000000663 -0.000000280 -0.000000125 35 1 0.000003364 0.000000001 -0.000001177 36 1 0.000000753 -0.000000102 -0.000000158 37 1 -0.000002693 0.000000806 0.000000452 38 1 -0.000003056 0.000001353 0.000000114 39 1 -0.000003433 0.000002102 -0.000000190 40 1 -0.000000755 0.000002013 -0.000001067 41 1 -0.000000368 0.000001274 -0.000000713 42 1 0.000001150 -0.000001550 0.000000693 43 1 0.000000202 -0.000001650 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000048 Search for a local minimum. Step number 20 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -1.86D-11 DEPred=-1.77D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.14D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00580 0.00740 0.00956 0.01142 Eigenvalues --- 0.01249 0.01525 0.01583 0.01640 0.01793 Eigenvalues --- 0.01805 0.01827 0.01978 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02142 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02225 Eigenvalues --- 0.02241 0.02271 0.02307 0.02407 0.02434 Eigenvalues --- 0.02459 0.02470 0.03579 0.04607 0.05232 Eigenvalues --- 0.05524 0.05922 0.06589 0.07040 0.07500 Eigenvalues --- 0.08504 0.08561 0.09234 0.12654 0.13406 Eigenvalues --- 0.15184 0.15613 0.15854 0.15983 0.16000 Eigenvalues --- 0.16005 0.16007 0.16027 0.16036 0.16149 Eigenvalues --- 0.16401 0.17456 0.20363 0.21856 0.22159 Eigenvalues --- 0.22928 0.23098 0.23365 0.23657 0.23934 Eigenvalues --- 0.24043 0.24189 0.24618 0.24952 0.24999 Eigenvalues --- 0.25015 0.25114 0.25728 0.26076 0.26161 Eigenvalues --- 0.26528 0.30491 0.32273 0.33995 0.34213 Eigenvalues --- 0.34259 0.34656 0.34854 0.35030 0.35089 Eigenvalues --- 0.35143 0.35185 0.35278 0.35463 0.35650 Eigenvalues --- 0.35890 0.36266 0.37216 0.37752 0.39587 Eigenvalues --- 0.40433 0.41402 0.41648 0.41841 0.42297 Eigenvalues --- 0.43376 0.43737 0.44614 0.45046 0.45357 Eigenvalues --- 0.45662 0.46442 0.46660 0.46759 0.48725 Eigenvalues --- 0.48866 0.50861 0.51142 0.51414 0.52167 Eigenvalues --- 0.53104 0.54312 0.54736 0.55191 0.56155 Eigenvalues --- 0.59039 0.65701 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.34570771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43492624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98223 -0.00000 0.00000 -0.00000 -0.00000 -2.98223 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93786 D7 1.21035 -0.00000 0.00000 -0.00000 -0.00000 1.21035 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72656 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39138 0.00000 0.00000 0.00000 0.00000 -0.39138 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26729 -0.00000 0.00000 0.00000 0.00000 -1.26729 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81857 0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 -0.00000 0.00000 0.00000 0.00000 -2.98626 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08394 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10299 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20840 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95867 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81569 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37495 0.00000 0.00000 0.00000 0.00000 2.37495 D50 -0.79212 0.00000 0.00000 0.00000 0.00000 -0.79212 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07226 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05379 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08529 -0.00000 0.00000 -0.00001 -0.00001 -3.08530 D80 0.05333 -0.00000 0.00000 -0.00001 -0.00001 0.05332 D81 0.06296 -0.00000 0.00000 -0.00001 -0.00001 0.06295 D82 -3.08160 -0.00000 0.00000 -0.00001 -0.00001 -3.08162 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.207338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175796 5.357335 7.775182 2 9 0 0.039426 7.367789 1.070491 3 9 0 2.829137 10.167628 4.825042 4 8 0 2.569225 5.935562 5.052260 5 1 0 1.619667 5.752535 5.047943 6 7 0 4.946099 6.168477 1.651879 7 7 0 4.798906 8.214962 2.636016 8 7 0 4.641382 7.222428 3.555069 9 7 0 1.773040 7.738302 8.786695 10 7 0 0.082963 9.097254 16.079708 11 6 0 4.981594 7.522482 1.521252 12 6 0 4.720387 6.019768 2.946443 13 6 0 4.279639 7.531761 4.917414 14 6 0 2.760051 7.335106 5.157101 15 6 0 1.972659 8.099980 4.047891 16 6 0 1.291106 7.382833 3.062790 17 6 0 0.697455 8.074060 2.015414 18 6 0 0.724719 9.467956 1.939678 19 6 0 1.427030 10.159876 2.905621 20 6 0 2.046185 9.487040 3.924935 21 6 0 2.370576 7.854596 6.483726 22 6 0 2.086560 7.135459 7.626841 23 6 0 1.806292 5.512942 9.416026 24 6 0 1.626316 6.854186 9.786531 25 6 0 1.295652 7.315227 11.137512 26 6 0 1.202230 6.420529 12.213912 27 6 0 0.890257 6.872912 13.484825 28 6 0 0.665234 8.241067 13.701864 29 6 0 0.757386 9.145102 12.631481 30 6 0 1.069960 8.681458 11.365651 31 6 0 0.345302 8.711357 15.008023 32 1 0 5.156619 8.018919 0.576596 33 1 0 4.611114 5.090770 3.486674 34 1 0 1.257348 6.300165 3.066572 35 1 0 0.163312 9.958223 1.145493 36 1 0 2.317661 8.932547 6.595290 37 1 0 1.725705 4.634319 10.041640 38 1 0 1.378633 5.360148 12.066285 39 1 0 0.820864 6.176314 14.312916 40 1 0 0.583239 10.202003 12.801773 41 1 0 1.143753 9.372170 10.532941 42 1 0 4.565245 8.563830 5.111606 43 1 0 4.819278 6.868624 5.597998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318394 0.000000 3 F 5.680590 5.451445 0.000000 4 O 2.811305 4.930076 4.246124 0.000000 5 H 2.811280 4.574531 4.583181 0.967045 0.000000 6 N 6.769592 5.084467 5.526637 4.155283 4.771940 7 N 6.438770 5.081459 3.533375 4.000673 4.689189 8 N 5.231352 5.231851 3.683921 2.862070 3.676958 9 N 2.618086 7.917229 4.765675 4.222533 4.236161 10 N 9.345165 15.108592 11.634203 11.738075 11.629637 11 C 7.188324 4.965092 4.748147 4.561345 5.183899 12 C 5.498225 5.219938 4.930589 3.011487 3.755286 13 C 4.161865 5.727575 3.010031 2.343406 3.202832 14 C 3.332758 4.909507 2.852756 1.416379 1.953694 15 C 4.632069 3.624694 2.369112 2.459544 2.575889 16 C 5.204993 2.352910 3.636778 2.772395 2.589721 17 C 6.537661 1.350815 4.101355 4.159223 3.928891 18 C 7.283951 2.373988 3.639154 5.056499 4.926113 19 C 6.880238 3.617858 2.377003 4.874167 4.904213 20 C 5.647624 4.082421 1.373465 3.762636 3.922956 21 C 2.818175 5.913913 2.882990 2.402342 2.654053 22 C 1.786531 6.872443 4.194705 2.881178 2.963306 23 C 1.689117 8.729847 6.617359 4.450070 4.378628 24 C 2.566713 8.874197 6.086218 4.913885 4.864966 25 C 3.989142 10.145234 7.094719 6.368339 6.295224 26 C 4.666962 11.243898 8.442925 7.307060 7.209132 27 C 6.045627 12.453294 9.466058 8.649029 8.542147 28 C 6.761898 12.676981 9.337669 9.151840 9.055058 29 C 6.320024 11.718823 8.141142 8.427840 8.352431 30 C 5.016387 10.429672 6.934188 7.046037 6.985285 31 C 8.180107 14.005482 10.582214 10.572042 10.468134 32 H 8.233406 5.182044 5.299380 5.573739 6.135101 33 H 4.938941 5.650052 5.544471 2.708145 3.438641 34 H 4.889119 2.570505 4.529902 2.407678 2.087344 35 H 8.316912 2.594479 4.548577 6.101889 5.919281 36 H 3.767547 6.177559 2.218290 3.380259 3.604713 37 H 2.421191 9.528742 7.684267 5.224813 5.118463 38 H 4.364520 11.257512 8.812004 7.137587 7.033434 39 H 6.726703 13.318862 10.487301 9.427325 9.308996 40 H 7.160564 12.081039 8.286946 9.066511 8.999658 41 H 4.978880 9.735248 6.004447 6.624206 6.588889 42 H 4.804760 6.184187 2.380832 3.300820 4.072329 43 H 3.743277 6.602611 3.929574 2.496232 3.433034 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964814 6.871239 5.988608 0.000000 10 N 15.504519 14.274152 13.459597 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945317 15.441022 12 C 1.322481 2.218424 1.350207 6.763783 14.263915 13 C 3.600893 2.437453 1.443097 4.614871 12.027455 14 C 4.292601 3.359606 2.473583 3.782950 11.383115 15 C 4.279361 3.161374 2.852202 4.756777 12.220071 16 C 4.101745 3.630322 3.390047 5.755146 13.184802 17 C 4.670588 4.150531 4.318608 6.864391 14.114847 18 C 5.365580 4.319014 4.795011 7.139490 14.159439 19 C 5.466899 3.901914 4.402550 6.369519 13.285039 20 C 4.958744 3.294991 3.464147 5.173916 12.318469 21 C 5.729143 4.564157 3.759419 2.382066 9.942849 22 C 6.694192 5.781911 4.807704 1.344238 8.905841 23 C 8.400601 7.888294 6.731337 2.312875 7.760272 24 C 8.812703 7.940208 6.932341 1.342707 6.856922 25 C 10.228296 9.238925 8.288303 2.435822 5.391803 26 C 11.208775 10.387115 9.351277 3.715934 4.833425 27 C 12.528556 11.609276 10.620413 4.858048 3.511814 28 C 12.954674 11.812744 10.945539 5.063486 2.593500 29 C 12.122594 10.821662 10.058000 4.218177 3.513887 30 C 10.756250 9.504167 8.711431 2.834586 4.834189 31 C 14.353403 13.158554 12.322474 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347822 33 H 2.154098 3.243371 2.132969 6.569194 13.969273 34 H 3.952921 4.049007 3.541311 5.920641 13.362059 35 H 6.123206 5.171977 5.774403 8.118327 14.959228 36 H 6.243884 4.727299 4.191316 2.554426 9.745521 37 H 9.116616 8.781164 7.568031 3.348408 7.686004 38 H 11.038119 10.429679 9.303463 4.070243 5.634917 39 H 13.316136 12.503235 11.463943 5.821130 3.492556 40 H 12.634241 11.183148 10.528435 4.858632 3.495083 41 H 10.178151 8.778423 8.096018 2.472833 5.653979 42 H 4.225220 2.510946 2.056201 4.688730 11.860635 43 H 4.009756 3.253671 2.080957 4.494852 11.716046 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264946 3.234199 1.550894 0.000000 15 C 3.971284 3.618077 2.530039 1.560566 0.000000 16 C 4.001943 3.692080 3.520389 2.558557 1.396151 17 C 4.347676 4.612040 4.641954 3.830216 2.399537 18 C 4.699035 5.372982 5.025257 4.363878 2.805935 19 C 4.637591 5.290403 4.369402 3.850381 2.417780 20 C 4.272447 4.486733 3.129927 2.580437 1.394438 21 C 5.617283 4.626076 2.490398 1.476988 2.480292 22 C 6.768252 5.485247 3.508226 2.567696 3.708391 23 C 8.743469 7.113672 5.516393 4.729522 5.961319 24 C 8.945354 7.553564 5.586370 4.790434 5.882512 25 C 10.300562 8.972214 6.902223 6.157123 7.164977 26 C 11.394335 9.920888 7.996510 7.284355 8.372456 27 C 12.660493 11.245232 9.237020 8.547557 9.577736 28 C 12.942745 11.707156 9.525419 8.844319 9.743124 29 C 11.996417 10.921220 8.632263 7.946893 8.731964 30 C 10.656280 9.554751 7.294080 6.573824 7.396120 31 C 14.310892 13.109833 10.894533 10.235513 11.097142 32 H 1.081415 3.130987 4.455235 5.214611 4.711058 33 H 3.148549 1.080197 2.848742 3.354670 4.041257 34 H 4.213322 3.476448 3.751891 2.774803 2.171173 35 H 5.412011 6.286634 6.087630 5.451311 3.892391 36 H 5.901753 5.250853 2.937146 2.194519 2.702118 37 H 9.567618 7.824922 6.416810 5.676517 6.927974 38 H 11.351420 9.735190 8.014867 7.317485 8.494362 39 H 13.518525 12.017799 10.103258 9.430386 10.507039 40 H 12.400626 11.477570 9.108057 8.449770 9.109306 41 H 9.967995 9.032490 6.689920 5.971742 6.660438 42 H 3.761435 3.344286 1.088323 2.184161 2.840449 43 H 4.132037 2.785871 1.092774 2.156945 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618096 4.776328 5.095110 4.359751 3.052460 22 C 4.639451 5.856509 6.295950 5.645530 4.385849 23 C 6.642704 7.909355 8.526882 8.007697 6.782557 24 C 6.752816 7.920930 8.319722 7.636375 6.439450 25 C 8.075005 9.173131 9.463633 8.710529 7.569764 26 C 9.202008 10.343999 10.727288 10.033820 8.878225 27 C 10.442199 11.533747 11.834360 11.091070 9.978043 28 C 10.691967 11.687687 11.826149 10.991862 9.952277 29 C 9.744244 10.670127 10.696726 9.801559 8.808057 30 C 8.406713 9.377346 9.465027 8.595658 7.547598 31 C 12.056040 13.012995 13.095726 12.236686 11.239641 32 H 4.639824 4.685871 4.857926 4.890592 4.800162 33 H 4.056561 5.136278 6.054504 6.014304 5.108631 34 H 1.083201 2.136614 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933289 4.949631 3.989138 2.740795 37 H 7.513158 8.792578 9.487244 9.030158 7.814454 38 H 9.228316 10.433088 10.947596 10.342026 9.151963 39 H 11.324404 12.443682 12.803951 12.098040 10.971438 40 H 10.163493 10.994850 10.887789 9.932149 9.024946 41 H 7.731903 8.627430 8.604007 7.673118 6.670332 42 H 4.038860 4.978563 5.062431 4.154772 2.933627 43 H 4.374893 5.592621 6.074968 5.439539 4.164767 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963057 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533241 7.740267 9.779578 9.931896 11.266552 33 H 4.651997 5.262615 6.572859 7.190748 8.629937 34 H 3.915671 4.709710 6.421575 6.752846 8.134611 35 H 6.147681 7.326305 9.532136 9.297470 10.397502 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841982 3.495306 1.081603 2.236686 2.927993 38 H 6.194448 4.833378 2.688886 2.736928 2.166066 39 H 8.155639 6.872084 5.038914 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809270 5.953803 5.780581 6.968557 43 H 2.784385 3.413965 5.049089 5.266786 6.580396 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394320 13.643224 13.874240 12.881840 11.556100 33 H 9.463268 10.815907 11.394931 10.719904 9.354737 34 H 9.148298 10.440441 10.827148 9.991553 8.635994 35 H 11.666384 12.739965 12.683177 11.530048 10.339427 36 H 6.254865 7.331117 7.328850 6.238208 4.937220 37 H 2.860653 4.191037 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145328 9.299223 9.439640 8.449035 7.165468 43 H 7.553420 8.811315 9.209361 8.435118 7.114041 31 32 33 34 35 31 C 0.000000 32 H 15.228077 0.000000 33 H 12.808095 4.164154 0.000000 34 H 12.216543 4.935424 3.589828 0.000000 35 H 13.919681 5.386804 6.996868 4.274207 0.000000 36 H 8.643679 6.717074 5.448181 4.528306 5.949245 37 H 6.572116 10.621382 7.176456 7.186514 10.484581 38 H 4.577357 12.383666 9.172307 9.049485 11.911464 39 H 2.671287 14.521723 11.521802 11.255492 13.715547 40 H 2.673234 13.233920 11.363079 10.509658 11.666389 41 H 4.593534 10.819575 8.944432 8.074453 9.456686 42 H 10.759589 4.605754 3.834664 4.499837 6.086986 43 H 10.581148 5.162504 2.767993 4.406655 7.144819 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960439 2.480000 42 H 2.718254 6.914426 8.293710 10.216884 8.813550 43 H 3.393002 5.857327 7.480126 9.613345 8.997213 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643109 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450191 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507251998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000008 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1100 491. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001399 0.000000181 0.000000451 2 9 0.000001971 -0.000000033 -0.000000764 3 9 0.000001997 -0.000000909 -0.000000427 4 8 -0.000000180 -0.000000708 0.000000383 5 1 -0.000000328 -0.000000031 0.000000161 6 7 0.000001037 -0.000002495 0.000001228 7 7 0.000001422 -0.000002195 0.000000731 8 7 0.000001375 -0.000002035 0.000000896 9 7 -0.000000525 0.000000572 -0.000000271 10 7 -0.000002519 0.000002853 -0.000001086 11 6 0.000002282 -0.000002484 0.000001169 12 6 0.000000382 -0.000002083 0.000001297 13 6 0.000000664 -0.000001548 0.000000922 14 6 0.000000427 -0.000000467 0.000000205 15 6 0.000001382 -0.000000428 -0.000000154 16 6 0.000001330 -0.000000289 -0.000000237 17 6 0.000002022 -0.000000136 -0.000000599 18 6 0.000002790 -0.000000263 -0.000000927 19 6 0.000002860 -0.000000343 -0.000000678 20 6 0.000002225 -0.000000423 -0.000000226 21 6 0.000000301 -0.000000211 0.000000073 22 6 -0.000000546 0.000000248 0.000000042 23 6 -0.000002090 0.000000591 0.000000190 24 6 -0.000001405 0.000000875 0.000000026 25 6 -0.000001676 0.000001327 -0.000000314 26 6 -0.000002556 0.000001521 -0.000000035 27 6 -0.000002764 0.000001980 -0.000000334 28 6 -0.000002113 0.000002092 -0.000000722 29 6 -0.000001253 0.000001804 -0.000000764 30 6 -0.000001030 0.000001436 -0.000000607 31 6 -0.000002335 0.000002545 -0.000000821 32 1 0.000002542 -0.000002814 0.000000984 33 1 -0.000000088 -0.000001991 0.000001371 34 1 0.000000693 -0.000000275 -0.000000102 35 1 0.000003341 -0.000000002 -0.000001210 36 1 0.000000800 -0.000000173 -0.000000185 37 1 -0.000002713 0.000000810 0.000000446 38 1 -0.000003047 0.000001387 0.000000131 39 1 -0.000003432 0.000002126 -0.000000209 40 1 -0.000000751 0.000001979 -0.000001080 41 1 -0.000000367 0.000001252 -0.000000720 42 1 0.000001149 -0.000001599 0.000000658 43 1 0.000000129 -0.000001642 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003432 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000043 Search for a local minimum. Step number 21 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= -5.46D-12 DEPred=-3.21D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.75D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00244 0.00570 0.00725 0.00956 0.01139 Eigenvalues --- 0.01244 0.01524 0.01582 0.01660 0.01793 Eigenvalues --- 0.01805 0.01827 0.01976 0.02041 0.02048 Eigenvalues --- 0.02060 0.02120 0.02127 0.02141 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02211 0.02230 Eigenvalues --- 0.02242 0.02277 0.02299 0.02405 0.02435 Eigenvalues --- 0.02460 0.02470 0.03582 0.04610 0.05231 Eigenvalues --- 0.05524 0.05909 0.06594 0.07045 0.07510 Eigenvalues --- 0.08500 0.08560 0.09231 0.12655 0.13407 Eigenvalues --- 0.15214 0.15597 0.15856 0.15982 0.16000 Eigenvalues --- 0.16005 0.16006 0.16030 0.16039 0.16144 Eigenvalues --- 0.16426 0.17482 0.20365 0.21764 0.22137 Eigenvalues --- 0.22918 0.23089 0.23370 0.23650 0.23927 Eigenvalues --- 0.24039 0.24190 0.24628 0.24955 0.25001 Eigenvalues --- 0.25014 0.25115 0.25763 0.26084 0.26206 Eigenvalues --- 0.26537 0.30631 0.32241 0.33981 0.34182 Eigenvalues --- 0.34250 0.34665 0.34854 0.35030 0.35092 Eigenvalues --- 0.35143 0.35186 0.35279 0.35462 0.35651 Eigenvalues --- 0.35879 0.36279 0.37119 0.37707 0.39635 Eigenvalues --- 0.40414 0.41409 0.41616 0.41863 0.42300 Eigenvalues --- 0.43392 0.43775 0.44551 0.45114 0.45359 Eigenvalues --- 0.45669 0.46440 0.46661 0.46767 0.48746 Eigenvalues --- 0.48853 0.50865 0.51139 0.51593 0.52174 Eigenvalues --- 0.53101 0.54275 0.54667 0.55152 0.56096 Eigenvalues --- 0.59093 0.65747 1.22498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.06566300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43820008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 A30 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 -0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06955 0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98223 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93786 D7 1.21035 0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00001 -0.00001 -0.01328 D13 -3.03323 -0.00000 0.00000 -0.00001 -0.00001 -3.03324 D14 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D15 -3.12515 0.00000 0.00000 0.00000 0.00000 -3.12515 D16 0.01662 0.00000 0.00000 0.00001 0.00001 0.01662 D17 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D18 3.02324 0.00000 0.00000 0.00000 0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39138 -0.00000 0.00000 0.00000 0.00000 -0.39138 D22 -2.47076 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26729 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81857 0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18761 D31 -0.88700 0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20365 -0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10299 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37495 0.00000 0.00000 0.00000 0.00000 2.37496 D50 -0.79212 0.00000 0.00000 0.00000 0.00000 -0.79212 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07226 D69 3.05379 -0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 0.00000 0.00000 0.00000 0.00000 0.06295 D82 -3.08162 0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.694168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175802 5.357335 7.775183 2 9 0 0.039427 7.367794 1.070487 3 9 0 2.829137 10.167629 4.825043 4 8 0 2.569221 5.935563 5.052258 5 1 0 1.619664 5.752537 5.047940 6 7 0 4.946100 6.168471 1.651883 7 7 0 4.798904 8.214958 2.636016 8 7 0 4.641380 7.222426 3.555070 9 7 0 1.773039 7.738301 8.786695 10 7 0 0.082963 9.097253 16.079708 11 6 0 4.981600 7.522476 1.521254 12 6 0 4.720382 6.019765 2.946447 13 6 0 4.279635 7.531762 4.917414 14 6 0 2.760047 7.335107 5.157101 15 6 0 1.972657 8.099982 4.047890 16 6 0 1.291104 7.382836 3.062788 17 6 0 0.697455 8.074064 2.015411 18 6 0 0.724722 9.467960 1.939676 19 6 0 1.427032 10.159879 2.905620 20 6 0 2.046186 9.487041 3.924935 21 6 0 2.370571 7.854596 6.483726 22 6 0 2.086559 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416026 24 6 0 1.626317 6.854185 9.786531 25 6 0 1.295653 7.315226 11.137512 26 6 0 1.202238 6.420529 12.213913 27 6 0 0.890265 6.872912 13.484827 28 6 0 0.665234 8.241066 13.701864 29 6 0 0.757379 9.145100 12.631480 30 6 0 1.069954 8.681456 11.365650 31 6 0 0.345302 8.711355 15.008023 32 1 0 5.156630 8.018910 0.576598 33 1 0 4.611106 5.090768 3.486679 34 1 0 1.257346 6.300168 3.066569 35 1 0 0.163317 9.958228 1.145490 36 1 0 2.317655 8.932548 6.595290 37 1 0 1.725710 4.634319 10.041641 38 1 0 1.378647 5.360149 12.066287 39 1 0 0.820878 6.176314 14.312918 40 1 0 0.583226 10.202001 12.801771 41 1 0 1.143742 9.372168 10.532939 42 1 0 4.565241 8.563832 5.111604 43 1 0 4.819275 6.868627 5.598000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318401 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811307 4.930076 4.246123 0.000000 5 H 2.811286 4.574532 4.583181 0.967045 0.000000 6 N 6.769586 5.084471 5.526640 4.155280 4.771937 7 N 6.438766 5.081456 3.533377 4.000670 4.689186 8 N 5.231347 5.231851 3.683921 2.862067 3.676956 9 N 2.618086 7.917231 4.765675 4.222534 4.236163 10 N 9.345165 15.108595 11.634202 11.738076 11.629638 11 C 7.188321 4.965098 4.748153 4.561344 5.183900 12 C 5.498217 5.219938 4.930589 3.011482 3.755282 13 C 4.161861 5.727574 3.010029 2.343406 3.202831 14 C 3.332758 4.909507 2.852756 1.416379 1.953694 15 C 4.632072 3.624694 2.369111 2.459544 2.575889 16 C 5.204998 2.352910 3.636778 2.772395 2.589721 17 C 6.537667 1.350815 4.101355 4.159222 3.928891 18 C 7.283956 2.373988 3.639154 5.056498 4.926114 19 C 6.880241 3.617858 2.377003 4.874166 4.904213 20 C 5.647626 4.082421 1.373465 3.762635 3.922956 21 C 2.818175 5.913913 2.882989 2.402343 2.654053 22 C 1.786531 6.872446 4.194705 2.881179 2.963308 23 C 1.689117 8.729853 6.617359 4.450072 4.378632 24 C 2.566713 8.874201 6.086217 4.913886 4.864969 25 C 3.989142 10.145238 7.094718 6.368341 6.295226 26 C 4.666962 11.243905 8.442924 7.307061 7.209136 27 C 6.045628 12.453300 9.466057 8.649031 8.542150 28 C 6.761898 12.676984 9.337669 9.151841 9.055060 29 C 6.320024 11.718824 8.141143 8.427841 8.352431 30 C 5.016387 10.429673 6.934188 7.046038 6.985285 31 C 8.180107 14.005486 10.582213 10.572043 10.468136 32 H 8.233404 5.182051 5.299387 5.573738 6.135102 33 H 4.938930 5.650052 5.544470 2.708138 3.438634 34 H 4.889125 2.570505 4.529902 2.407678 2.087344 35 H 8.316918 2.594479 4.548577 6.101888 5.919282 36 H 3.767547 6.177558 2.218290 3.380259 3.604713 37 H 2.421191 9.528748 7.684267 5.224815 5.118467 38 H 4.364521 11.257521 8.812003 7.137589 7.033438 39 H 6.726703 13.318869 10.487300 9.427327 9.308999 40 H 7.160564 12.081038 8.286947 9.066511 8.999658 41 H 4.978880 9.735247 6.004448 6.624207 6.588889 42 H 4.804757 6.184184 2.380828 3.300820 4.072329 43 H 3.743271 6.602613 3.929570 2.496234 3.433036 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964812 6.871238 5.988606 0.000000 10 N 15.504516 14.274152 13.459595 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945318 15.441022 12 C 1.322482 2.218424 1.350207 6.763778 14.263911 13 C 3.600893 2.437453 1.443097 4.614869 12.027453 14 C 4.292600 3.359605 2.473583 3.782949 11.383115 15 C 4.279363 3.161373 2.852202 4.756778 12.220072 16 C 4.101748 3.630320 3.390047 5.755148 13.184803 17 C 4.670591 4.150528 4.318608 6.864393 14.114849 18 C 5.365584 4.319012 4.795011 7.139493 14.159442 19 C 5.466904 3.901913 4.402550 6.369521 13.285041 20 C 4.958748 3.294992 3.464147 5.173916 12.318470 21 C 5.729142 4.564157 3.759419 2.382066 9.942848 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888292 6.731333 2.312875 7.760272 24 C 8.812699 7.940207 6.932338 1.342707 6.856922 25 C 10.228293 9.238924 8.288300 2.435822 5.391803 26 C 11.208770 10.387113 9.351273 3.715934 4.833425 27 C 12.528551 11.609274 10.620409 4.858048 3.511814 28 C 12.954671 11.812743 10.945537 5.063486 2.593500 29 C 12.122593 10.821664 10.058000 4.218178 3.513887 30 C 10.756248 9.504168 8.711430 2.834586 4.834189 31 C 14.353400 13.158554 12.322472 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884431 16.347824 33 H 2.154098 3.243371 2.132969 6.569188 13.969266 34 H 3.952922 4.049004 3.541311 5.920642 13.362060 35 H 6.123211 5.171975 5.774404 8.118330 14.959231 36 H 6.243886 4.727302 4.191318 2.554425 9.745521 37 H 9.116610 8.781161 7.568027 3.348408 7.686004 38 H 11.038112 10.429675 9.303457 4.070243 5.634917 39 H 13.316131 12.503232 11.463938 5.821130 3.492556 40 H 12.634241 11.183151 10.528436 4.858632 3.495083 41 H 10.178152 8.778426 8.096019 2.472834 5.653979 42 H 4.225219 2.510946 2.056201 4.688729 11.860635 43 H 4.009756 3.253671 2.080957 4.494848 11.716042 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264948 3.234197 1.550894 0.000000 15 C 3.971289 3.618076 2.530039 1.560566 0.000000 16 C 4.001948 3.692079 3.520389 2.558557 1.396151 17 C 4.347682 4.612040 4.641953 3.830216 2.399537 18 C 4.699042 5.372982 5.025256 4.363878 2.805935 19 C 4.637598 5.290403 4.369400 3.850380 2.417780 20 C 4.272453 4.486733 3.129925 2.580437 1.394438 21 C 5.617286 4.626074 2.490397 1.476988 2.480292 22 C 6.768252 5.485243 3.508224 2.567696 3.708392 23 C 8.743467 7.113665 5.516390 4.729522 5.961321 24 C 8.945353 7.553559 5.586368 4.790434 5.882514 25 C 10.300562 8.972209 6.902221 6.157123 7.164979 26 C 11.394333 9.920882 7.996506 7.284355 8.372458 27 C 12.660491 11.245226 9.237016 8.547557 9.577738 28 C 12.942745 11.707152 9.525417 8.844319 9.743125 29 C 11.996419 10.921217 8.632263 7.946893 8.731964 30 C 10.656282 9.554748 7.294080 6.573824 7.396121 31 C 14.310892 13.109829 10.894531 10.235513 11.097143 32 H 1.081415 3.130987 4.455235 5.214614 4.711064 33 H 3.148549 1.080197 2.848741 3.354666 4.041255 34 H 4.213325 3.476446 3.751891 2.774803 2.171173 35 H 5.412018 6.286635 6.087629 5.451311 3.892391 36 H 5.901757 5.250853 2.937147 2.194519 2.702117 37 H 9.567615 7.824916 6.416807 5.676517 6.927976 38 H 11.351416 9.735182 8.014862 7.317485 8.494365 39 H 13.518522 12.017792 10.103254 9.430386 10.507041 40 H 12.400630 11.477568 9.108057 8.449770 9.109305 41 H 9.967998 9.032488 6.689921 5.971742 6.660438 42 H 3.761435 3.344286 1.088323 2.184161 2.840447 43 H 4.132037 2.785872 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396219 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618096 4.776329 5.095110 4.359751 3.052460 22 C 4.639453 5.856512 6.295952 5.645531 4.385850 23 C 6.642707 7.909360 8.526886 8.007700 6.782559 24 C 6.752818 7.920934 8.319725 7.636377 6.439451 25 C 8.075008 9.173134 9.463636 8.710531 7.569765 26 C 9.202012 10.344004 10.727293 10.033823 8.878227 27 C 10.442202 11.533752 11.834365 11.091073 9.978044 28 C 10.691969 11.687690 11.826152 10.991863 9.952277 29 C 9.744245 10.670128 10.696728 9.801560 8.808058 30 C 8.406714 9.377347 9.465028 8.595659 7.547598 31 C 12.056042 13.012998 13.095728 12.236687 11.239641 32 H 4.639830 4.685879 4.857935 4.890602 4.800170 33 H 4.056559 5.136277 6.054503 6.014303 5.108630 34 H 1.083201 2.136614 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991739 4.933287 4.949630 3.989137 2.740794 37 H 7.513163 8.792583 9.487249 9.030161 7.814455 38 H 9.228322 10.433095 10.947602 10.342029 9.151965 39 H 11.324409 12.443688 12.803956 12.098044 10.971440 40 H 10.163492 10.994850 10.887789 9.932149 9.024946 41 H 7.731902 8.627429 8.604007 7.673118 6.670332 42 H 4.038858 4.978559 5.062427 4.154767 2.933623 43 H 4.374894 5.592622 6.074968 5.439537 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533244 7.740268 9.779576 9.931896 11.266553 33 H 4.651992 5.262608 6.572850 7.190740 8.629930 34 H 3.915671 4.709712 6.421579 6.752849 8.134613 35 H 6.147682 7.326308 9.532141 9.297475 10.397506 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688887 2.736928 2.166066 39 H 8.155638 6.872084 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809269 5.953802 5.780580 6.968557 43 H 2.784384 3.413961 5.049084 5.266781 6.580391 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394319 13.643224 13.874242 12.881844 11.556104 33 H 9.463259 10.815899 11.394924 10.719898 9.354731 34 H 9.148302 10.440445 10.827150 9.991553 8.635994 35 H 11.666390 12.739971 12.683181 11.530050 10.339429 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145326 9.299221 9.439639 8.449037 7.165470 43 H 7.553413 8.811309 9.209356 8.435115 7.114038 31 32 33 34 35 31 C 0.000000 32 H 15.228079 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216545 4.935428 3.589826 0.000000 35 H 13.919685 5.386814 6.996868 4.274207 0.000000 36 H 8.643679 6.717080 5.448178 4.528305 5.949244 37 H 6.572115 10.621380 7.176447 7.186518 10.484587 38 H 4.577357 12.383664 9.172297 9.049490 11.911472 39 H 2.671287 14.521722 11.521793 11.255497 13.715554 40 H 2.673234 13.233925 11.363075 10.509657 11.666389 41 H 4.593534 10.819580 8.944428 8.074452 9.456685 42 H 10.759589 4.605753 3.834665 4.499835 6.086981 43 H 10.581144 5.162503 2.767995 4.406657 7.144818 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718256 6.914425 8.293707 10.216882 8.813553 43 H 3.393001 5.857322 7.480118 9.613338 8.997211 41 42 43 41 H 0.000000 42 H 6.461497 0.000000 43 H 6.643108 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450190 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507127480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2286 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3256 379. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001693 0.000000150 0.000000286 2 9 0.000002015 0.000000023 -0.000000706 3 9 0.000002077 -0.000000740 -0.000000287 4 8 -0.000000175 -0.000000628 0.000000520 5 1 -0.000000329 -0.000000073 0.000000210 6 7 0.000001372 -0.000002526 0.000001263 7 7 0.000002730 -0.000002215 0.000000970 8 7 0.000000575 -0.000001995 0.000000811 9 7 -0.000000642 0.000000572 -0.000000212 10 7 -0.000002526 0.000002867 -0.000001051 11 6 0.000001209 -0.000002483 0.000000959 12 6 0.000000875 -0.000002097 0.000001336 13 6 0.000000519 -0.000001564 0.000000818 14 6 0.000000423 -0.000000431 0.000000180 15 6 0.000001339 -0.000000633 -0.000000171 16 6 0.000001299 -0.000000235 -0.000000278 17 6 0.000002065 -0.000000054 -0.000000576 18 6 0.000002803 -0.000000229 -0.000000840 19 6 0.000002745 -0.000000495 -0.000000863 20 6 0.000002141 -0.000000409 -0.000000371 21 6 0.000000337 -0.000000221 -0.000000000 22 6 -0.000000358 0.000000181 0.000000149 23 6 -0.000001838 0.000000643 0.000000305 24 6 -0.000001536 0.000000894 -0.000000009 25 6 -0.000001693 0.000001306 -0.000000277 26 6 -0.000002539 0.000001537 -0.000000098 27 6 -0.000002767 0.000001954 -0.000000334 28 6 -0.000002115 0.000002103 -0.000000693 29 6 -0.000001248 0.000001832 -0.000000785 30 6 -0.000001032 0.000001411 -0.000000627 31 6 -0.000002332 0.000002531 -0.000000851 32 1 0.000002511 -0.000002814 0.000000987 33 1 -0.000000086 -0.000001962 0.000001359 34 1 0.000000696 -0.000000251 -0.000000097 35 1 0.000003371 -0.000000039 -0.000001164 36 1 0.000000789 -0.000000147 -0.000000188 37 1 -0.000002700 0.000000800 0.000000447 38 1 -0.000003051 0.000001388 0.000000128 39 1 -0.000003436 0.000002127 -0.000000211 40 1 -0.000000748 0.000001982 -0.000001076 41 1 -0.000000363 0.000001245 -0.000000712 42 1 0.000001169 -0.000001640 0.000000684 43 1 0.000000146 -0.000001665 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000057 Search for a local minimum. Step number 22 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= -2.82D-11 DEPred=-4.69D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 2.49D-05 DXMaxT set to 3.81D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00244 0.00583 0.00690 0.00956 0.01143 Eigenvalues --- 0.01249 0.01525 0.01584 0.01636 0.01793 Eigenvalues --- 0.01804 0.01827 0.01975 0.02041 0.02048 Eigenvalues --- 0.02065 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02242 Eigenvalues --- 0.02246 0.02270 0.02344 0.02423 0.02435 Eigenvalues --- 0.02462 0.02469 0.03575 0.04607 0.05244 Eigenvalues --- 0.05524 0.05895 0.06595 0.07052 0.07518 Eigenvalues --- 0.08494 0.08559 0.09239 0.12657 0.13420 Eigenvalues --- 0.15217 0.15554 0.15859 0.15982 0.16000 Eigenvalues --- 0.16005 0.16005 0.16031 0.16041 0.16144 Eigenvalues --- 0.16422 0.17471 0.20359 0.21708 0.22132 Eigenvalues --- 0.22928 0.23103 0.23337 0.23650 0.23928 Eigenvalues --- 0.24039 0.24190 0.24618 0.24954 0.24995 Eigenvalues --- 0.25019 0.25115 0.25787 0.26086 0.26222 Eigenvalues --- 0.26559 0.30578 0.32212 0.33997 0.34154 Eigenvalues --- 0.34247 0.34653 0.34854 0.35029 0.35094 Eigenvalues --- 0.35144 0.35186 0.35280 0.35461 0.35653 Eigenvalues --- 0.35876 0.36299 0.36959 0.37705 0.39642 Eigenvalues --- 0.40439 0.41425 0.41616 0.41816 0.42306 Eigenvalues --- 0.43414 0.43783 0.44540 0.45074 0.45361 Eigenvalues --- 0.45673 0.46445 0.46663 0.46783 0.48756 Eigenvalues --- 0.48869 0.50875 0.51136 0.51448 0.52170 Eigenvalues --- 0.53094 0.54244 0.54655 0.55120 0.56079 Eigenvalues --- 0.59080 0.65717 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.34033255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43785351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 -0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 -0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 -0.00000 0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 -0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 -0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 -0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 -0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00001 0.00001 0.00537 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 -0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00001 0.00001 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01328 0.00000 0.00000 0.00002 0.00002 -0.01326 D13 -3.03324 0.00000 0.00000 0.00001 0.00001 -3.03323 D14 0.00625 -0.00000 0.00000 -0.00002 -0.00002 0.00623 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00001 -0.00001 0.01661 D17 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00001 0.00001 1.72657 D21 -0.39138 0.00000 0.00000 0.00001 0.00001 -0.39137 D22 -2.47076 0.00000 0.00000 0.00001 0.00001 -2.47075 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18761 0.00000 0.00000 0.00001 0.00001 1.18762 D31 -0.88700 0.00000 0.00000 0.00001 0.00001 -0.88699 D32 -2.98627 -0.00000 0.00000 0.00000 0.00000 -2.98626 D33 -3.00493 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20365 0.00000 0.00000 0.00001 0.00001 1.20365 D35 -0.89562 -0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00001 0.00001 -0.91288 D37 -2.98750 0.00000 0.00000 0.00001 0.00001 -2.98750 D38 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37496 -0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79212 -0.00000 0.00000 0.00000 0.00000 -0.79212 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07226 0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05380 D70 -0.02438 -0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 -0.00000 -0.00000 -3.08530 D80 0.05332 0.00000 0.00000 -0.00000 -0.00000 0.05332 D81 0.06295 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 -0.00000 -0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.327438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175793 5.357335 7.775182 2 9 0 0.039432 7.367788 1.070484 3 9 0 2.829135 10.167628 4.825041 4 8 0 2.569219 5.935561 5.052261 5 1 0 1.619661 5.752536 5.047946 6 7 0 4.946096 6.168480 1.651879 7 7 0 4.798914 8.214963 2.636023 8 7 0 4.641380 7.222427 3.555072 9 7 0 1.773035 7.738302 8.786695 10 7 0 0.082968 9.097253 16.079711 11 6 0 4.981595 7.522486 1.521256 12 6 0 4.720383 6.019769 2.946443 13 6 0 4.279635 7.531758 4.917417 14 6 0 2.760046 7.335106 5.157102 15 6 0 1.972658 8.099980 4.047889 16 6 0 1.291107 7.382833 3.062787 17 6 0 0.697459 8.074059 2.015408 18 6 0 0.724726 9.467956 1.939671 19 6 0 1.427035 10.159875 2.905615 20 6 0 2.046186 9.487039 3.924932 21 6 0 2.370569 7.854596 6.483726 22 6 0 2.086555 7.135459 7.626841 23 6 0 1.806293 5.512942 9.416027 24 6 0 1.626314 6.854186 9.786531 25 6 0 1.295652 7.315227 11.137512 26 6 0 1.202236 6.420529 12.213914 27 6 0 0.890264 6.872912 13.484828 28 6 0 0.665236 8.241067 13.701865 29 6 0 0.757383 9.145101 12.631482 30 6 0 1.069955 8.681457 11.365651 31 6 0 0.345306 8.711356 15.008025 32 1 0 5.156623 8.018925 0.576602 33 1 0 4.611105 5.090770 3.486670 34 1 0 1.257348 6.300165 3.066569 35 1 0 0.163322 9.958222 1.145484 36 1 0 2.317653 8.932548 6.595289 37 1 0 1.725709 4.634320 10.041642 38 1 0 1.378642 5.360149 12.066287 39 1 0 0.820876 6.176314 14.312918 40 1 0 0.583233 10.202002 12.801774 41 1 0 1.143744 9.372169 10.532941 42 1 0 4.565243 8.563826 5.111611 43 1 0 4.819273 6.868620 5.598000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318397 0.000000 3 F 5.680590 5.451445 0.000000 4 O 2.811303 4.930076 4.246125 0.000000 5 H 2.811278 4.574535 4.583182 0.967045 0.000000 6 N 6.769592 5.084458 5.526632 4.155286 4.771944 7 N 6.438770 5.081465 3.533373 4.000678 4.689197 8 N 5.231350 5.231848 3.683919 2.862072 3.676961 9 N 2.618086 7.917232 4.765676 4.222532 4.236158 10 N 9.345165 15.108601 11.634205 11.738074 11.629635 11 C 7.188323 4.965088 4.748142 4.561347 5.183904 12 C 5.498225 5.219931 4.930587 3.011490 3.755290 13 C 4.161861 5.727574 3.010032 2.343406 3.202832 14 C 3.332757 4.909506 2.852757 1.416379 1.953694 15 C 4.632070 3.624694 2.369112 2.459544 2.575891 16 C 5.204995 2.352910 3.636778 2.772395 2.589724 17 C 6.537664 1.350815 4.101355 4.159223 3.928894 18 C 7.283953 2.373988 3.639154 5.056499 4.926116 19 C 6.880240 3.617858 2.377003 4.874166 4.904215 20 C 5.647625 4.082421 1.373465 3.762636 3.922958 21 C 2.818175 5.913913 2.882990 2.402342 2.654051 22 C 1.786531 6.872446 4.194706 2.881177 2.963304 23 C 1.689117 8.729853 6.617360 4.450069 4.378626 24 C 2.566713 8.874202 6.086219 4.913884 4.864964 25 C 3.989142 10.145241 7.094720 6.368338 6.295221 26 C 4.666962 11.243907 8.442925 7.307058 7.209130 27 C 6.045628 12.453303 9.466059 8.649028 8.542145 28 C 6.761898 12.676989 9.337671 9.151839 9.055056 29 C 6.320024 11.718830 8.141145 8.427840 8.352428 30 C 5.016387 10.429678 6.934190 7.046036 6.985282 31 C 8.180107 14.005491 10.582216 10.572041 10.468132 32 H 8.233405 5.182040 5.299374 5.573742 6.135107 33 H 4.938940 5.650041 5.544469 2.708145 3.438641 34 H 4.889120 2.570505 4.529902 2.407678 2.087348 35 H 8.316916 2.594479 4.548577 6.101889 5.919284 36 H 3.767548 6.177559 2.218291 3.380258 3.604711 37 H 2.421191 9.528749 7.684268 5.224811 5.118462 38 H 4.364521 11.257521 8.812005 7.137585 7.033432 39 H 6.726703 13.318871 10.487302 9.427324 9.308994 40 H 7.160564 12.081045 8.286949 9.066510 8.999655 41 H 4.978881 9.735253 6.004450 6.624206 6.588886 42 H 4.804755 6.184188 2.380834 3.300820 4.072329 43 H 3.743272 6.602610 3.929576 2.496232 3.433033 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964813 6.871238 5.988607 0.000000 10 N 15.504517 14.274148 13.459594 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945315 15.441018 12 C 1.322481 2.218424 1.350207 6.763783 14.263914 13 C 3.600894 2.437453 1.443097 4.614869 12.027452 14 C 4.292600 3.359608 2.473583 3.782949 11.383115 15 C 4.279356 3.161377 2.852200 4.756779 12.220075 16 C 4.101739 3.630327 3.390045 5.755148 13.184807 17 C 4.670578 4.150535 4.318606 6.864395 14.114855 18 C 5.365569 4.319016 4.795008 7.139495 14.159449 19 C 5.466889 3.901913 4.402546 6.369523 13.285046 20 C 4.958738 3.294992 3.464144 5.173918 12.318474 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694191 5.781910 4.807702 1.344238 8.905841 23 C 8.400600 7.888292 6.731334 2.312875 7.760272 24 C 8.812702 7.940206 6.932338 1.342707 6.856922 25 C 10.228295 9.238923 8.288300 2.435823 5.391803 26 C 11.208773 10.387111 9.351273 3.715934 4.833425 27 C 12.528554 11.609272 10.620409 4.858049 3.511814 28 C 12.954673 11.812740 10.945536 5.063486 2.593500 29 C 12.122594 10.821660 10.057999 4.218178 3.513887 30 C 10.756249 9.504165 8.711429 2.834587 4.834189 31 C 14.353401 13.158551 12.322471 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884427 16.347818 33 H 2.154098 3.243371 2.132969 6.569195 13.969273 34 H 3.952917 4.049014 3.541310 5.920642 13.362063 35 H 6.123194 5.171979 5.774400 8.118332 14.959239 36 H 6.243884 4.727300 4.191317 2.554426 9.745522 37 H 9.116615 8.781161 7.568027 3.348408 7.686004 38 H 11.038117 10.429674 9.303458 4.070244 5.634917 39 H 13.316134 12.503230 11.463938 5.821131 3.492556 40 H 12.634240 11.183147 10.528434 4.858632 3.495083 41 H 10.178151 8.778423 8.096018 2.472834 5.653979 42 H 4.225219 2.510945 2.056201 4.688727 11.860630 43 H 4.009757 3.253670 2.080957 4.494851 11.716042 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467959 2.522917 0.000000 14 C 4.264946 3.234199 1.550894 0.000000 15 C 3.971281 3.618073 2.530039 1.560566 0.000000 16 C 4.001940 3.692074 3.520388 2.558557 1.396151 17 C 4.347670 4.612033 4.641953 3.830216 2.399537 18 C 4.699027 5.372974 5.025257 4.363878 2.805935 19 C 4.637582 5.290396 4.369402 3.850381 2.417780 20 C 4.272440 4.486728 3.129927 2.580437 1.394438 21 C 5.617282 4.626077 2.490398 1.476988 2.480292 22 C 6.768251 5.485248 3.508224 2.567696 3.708392 23 C 8.743467 7.113670 5.516387 4.729521 5.961321 24 C 8.945351 7.553564 5.586367 4.790433 5.882514 25 C 10.300559 8.972214 6.902220 6.157123 7.164980 26 C 11.394332 9.920886 7.996505 7.284355 8.372459 27 C 12.660489 11.245231 9.237015 8.547557 9.577739 28 C 12.942741 11.707155 9.525415 8.844319 9.743127 29 C 11.996415 10.921220 8.632262 7.946893 8.731967 30 C 10.656278 9.554752 7.294079 6.573824 7.396123 31 C 14.310888 13.109832 10.894529 10.235513 11.097146 32 H 1.081415 3.130987 4.455234 5.214611 4.711055 33 H 3.148549 1.080197 2.848742 3.354669 4.041251 34 H 4.213321 3.476444 3.751890 2.774803 2.171173 35 H 5.412002 6.286626 6.087630 5.451311 3.892392 36 H 5.901751 5.250854 2.937148 2.194519 2.702118 37 H 9.567616 7.824921 6.416804 5.676516 6.927977 38 H 11.351416 9.735188 8.014861 7.317484 8.494365 39 H 13.518520 12.017796 10.103252 9.430385 10.507042 40 H 12.400624 11.477571 9.108056 8.449771 9.109309 41 H 9.967993 9.032491 6.689921 5.971743 6.660441 42 H 3.761434 3.344286 1.088323 2.184161 2.840450 43 H 4.132038 2.785872 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784805 2.382304 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776329 5.095111 4.359752 3.052461 22 C 4.639453 5.856512 6.295953 5.645532 4.385851 23 C 6.642708 7.909361 8.526887 8.007701 6.782560 24 C 6.752819 7.920935 8.319727 7.636380 6.439453 25 C 8.075010 9.173137 9.463640 8.710535 7.569768 26 C 9.202013 10.344007 10.727296 10.033826 8.878229 27 C 10.442204 11.533755 11.834369 11.091076 9.978047 28 C 10.691972 11.687695 11.826158 10.991868 9.952281 29 C 9.744248 10.670133 10.696734 9.801565 8.808062 30 C 8.406717 9.377352 9.465034 8.595664 7.547602 31 C 12.056045 13.013003 13.095735 12.236693 11.239645 32 H 4.639822 4.685867 4.857917 4.890583 4.800155 33 H 4.056553 5.136268 6.054494 6.014296 5.108626 34 H 1.083201 2.136614 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933289 4.949632 3.989138 2.740796 37 H 7.513163 8.792584 9.487251 9.030163 7.814456 38 H 9.228322 10.433095 10.947604 10.342031 9.151967 39 H 11.324410 12.443690 12.803960 12.098047 10.971442 40 H 10.163497 10.994856 10.887797 9.932156 9.024950 41 H 7.731906 8.627434 8.604013 7.673124 6.670336 42 H 4.038860 4.978563 5.062432 4.154773 2.933628 43 H 4.374892 5.592620 6.074968 5.439538 4.164767 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603146 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803375 7.745791 6.605662 5.688063 4.222937 32 H 6.533239 7.740265 9.779575 9.931893 11.266549 33 H 4.651997 5.262615 6.572858 7.190748 8.629938 34 H 3.915671 4.709711 6.421579 6.752849 8.134614 35 H 6.147683 7.326309 9.532143 9.297477 10.397510 36 H 1.085000 2.084954 4.462258 3.870603 4.928692 37 H 4.841982 3.495307 1.081603 2.236687 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155639 6.872084 5.038914 4.647195 3.406719 40 H 6.972992 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809266 5.953797 5.780576 6.968552 43 H 2.784387 3.413963 5.049082 5.266781 6.580392 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394316 13.643220 13.874237 12.881837 11.556098 33 H 9.463267 10.815907 11.394931 10.719905 9.354738 34 H 9.148302 10.440445 10.827152 9.991556 8.635996 35 H 11.666394 12.739975 12.683187 11.530057 10.339436 36 H 6.254865 7.331117 7.328851 6.238209 4.937221 37 H 2.860653 4.191037 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408412 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145321 9.299216 9.439634 8.449032 7.165465 43 H 7.553413 8.811309 9.209357 8.435116 7.114040 31 32 33 34 35 31 C 0.000000 32 H 15.228073 0.000000 33 H 12.808095 4.164154 0.000000 34 H 12.216547 4.935425 3.589820 0.000000 35 H 13.919692 5.386794 6.996858 4.274207 0.000000 36 H 8.643680 6.717072 5.448182 4.528306 5.949246 37 H 6.572115 10.621380 7.176455 7.186518 10.484589 38 H 4.577357 12.383662 9.172306 9.049489 11.911474 39 H 2.671287 14.521719 11.521801 11.255497 13.715558 40 H 2.673234 13.233917 11.363081 10.509661 11.666398 41 H 4.593534 10.819573 8.944434 8.074455 9.456692 42 H 10.759584 4.605752 3.834665 4.499837 6.086987 43 H 10.581144 5.162504 2.767995 4.406653 7.144818 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568119 6.318439 4.961569 4.306529 0.000000 41 H 4.132364 4.798674 4.301469 4.960440 2.480000 42 H 2.718256 6.914418 8.293702 10.216876 8.813548 43 H 3.393005 5.857319 7.480117 9.613338 8.997212 41 42 43 41 H 0.000000 42 H 6.461493 0.000000 43 H 6.643110 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450195 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4508070487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3317 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1100 491. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001181 0.000000223 0.000000742 2 9 0.000001954 -0.000000070 -0.000000807 3 9 0.000002063 -0.000000891 -0.000000338 4 8 -0.000000112 -0.000000656 0.000000309 5 1 -0.000000383 -0.000000043 0.000000088 6 7 0.000000734 -0.000002427 0.000001171 7 7 0.000000381 -0.000002210 0.000000566 8 7 0.000001978 -0.000002004 0.000001073 9 7 -0.000000517 0.000000570 -0.000000002 10 7 -0.000002523 0.000002855 -0.000001077 11 6 0.000003166 -0.000002594 0.000001250 12 6 0.000000049 -0.000002050 0.000001235 13 6 0.000000738 -0.000001518 0.000000914 14 6 0.000000517 -0.000000608 0.000000131 15 6 0.000001377 -0.000000478 -0.000000109 16 6 0.000001329 -0.000000335 -0.000000224 17 6 0.000002008 -0.000000107 -0.000000587 18 6 0.000002755 -0.000000381 -0.000000976 19 6 0.000002800 -0.000000001 -0.000000786 20 6 0.000002287 -0.000000588 -0.000000155 21 6 0.000000309 -0.000000166 0.000000045 22 6 -0.000000751 0.000000049 -0.000000012 23 6 -0.000002325 0.000000670 0.000000074 24 6 -0.000001255 0.000000814 0.000000005 25 6 -0.000001646 0.000001278 -0.000000360 26 6 -0.000002548 0.000001550 -0.000000128 27 6 -0.000002755 0.000001938 -0.000000362 28 6 -0.000002109 0.000002077 -0.000000725 29 6 -0.000001254 0.000001841 -0.000000789 30 6 -0.000001025 0.000001367 -0.000000635 31 6 -0.000002343 0.000002566 -0.000000781 32 1 0.000002554 -0.000002810 0.000000990 33 1 -0.000000073 -0.000002004 0.000001382 34 1 0.000000692 -0.000000281 -0.000000104 35 1 0.000003343 0.000000003 -0.000001206 36 1 0.000000838 -0.000000090 -0.000000179 37 1 -0.000002708 0.000000910 0.000000360 38 1 -0.000003058 0.000001425 0.000000146 39 1 -0.000003434 0.000002130 -0.000000198 40 1 -0.000000753 0.000001988 -0.000001071 41 1 -0.000000367 0.000001258 -0.000000711 42 1 0.000001166 -0.000001540 0.000000673 43 1 0.000000081 -0.000001663 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000105 Search for a local minimum. Step number 23 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= 5.73D-11 DEPred=-1.33D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 3.92D-05 DXMaxT set to 1.90D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00242 0.00552 0.00713 0.00954 0.01132 Eigenvalues --- 0.01239 0.01521 0.01581 0.01674 0.01797 Eigenvalues --- 0.01806 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02058 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02212 0.02243 Eigenvalues --- 0.02259 0.02286 0.02364 0.02420 0.02447 Eigenvalues --- 0.02461 0.02494 0.03589 0.04599 0.05251 Eigenvalues --- 0.05525 0.05916 0.06591 0.07060 0.07527 Eigenvalues --- 0.08494 0.08558 0.09215 0.12666 0.13367 Eigenvalues --- 0.15221 0.15529 0.15857 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16031 0.16043 0.16142 Eigenvalues --- 0.16442 0.17486 0.20351 0.21656 0.22127 Eigenvalues --- 0.22911 0.23089 0.23379 0.23648 0.23920 Eigenvalues --- 0.24042 0.24206 0.24619 0.24954 0.24991 Eigenvalues --- 0.25025 0.25119 0.25810 0.26087 0.26241 Eigenvalues --- 0.26572 0.30683 0.32200 0.33998 0.34136 Eigenvalues --- 0.34258 0.34658 0.34854 0.35031 0.35096 Eigenvalues --- 0.35143 0.35187 0.35281 0.35467 0.35653 Eigenvalues --- 0.35862 0.36319 0.36966 0.37684 0.39659 Eigenvalues --- 0.40375 0.41405 0.41601 0.41866 0.42305 Eigenvalues --- 0.43367 0.43821 0.44464 0.45087 0.45361 Eigenvalues --- 0.45709 0.46448 0.46664 0.46773 0.48812 Eigenvalues --- 0.48883 0.50895 0.51166 0.51594 0.52273 Eigenvalues --- 0.53092 0.54221 0.54640 0.55100 0.56072 Eigenvalues --- 0.59048 0.65706 1.22489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.52885558D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41924742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 -0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60791 0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 A30 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00001 0.00001 -0.01462 D2 3.06955 0.00000 0.00000 0.00001 0.00001 3.06955 D3 0.00537 -0.00000 0.00000 -0.00001 -0.00001 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 0.00000 0.00000 -0.93786 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00002 -0.00002 0.00319 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D10 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D12 -0.01326 -0.00000 0.00000 -0.00003 -0.00003 -0.01329 D13 -3.03323 -0.00000 0.00000 -0.00002 -0.00002 -3.03325 D14 0.00623 0.00000 0.00000 0.00003 0.00003 0.00626 D15 -3.12515 0.00000 0.00000 0.00001 0.00001 -3.12514 D16 0.01661 0.00000 0.00000 0.00002 0.00002 0.01663 D17 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D18 3.02324 0.00000 0.00000 0.00001 0.00001 3.02325 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 -0.00000 0.00000 -0.00000 -0.00000 -0.39137 D22 -2.47075 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26729 0.00000 0.00000 0.00001 0.00001 -1.26728 D24 2.89796 0.00000 0.00000 0.00001 0.00001 2.89796 D25 0.81857 0.00000 0.00000 0.00001 0.00001 0.81858 D26 0.02002 -0.00000 0.00000 -0.00001 -0.00001 0.02002 D27 -3.06632 -0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00001 -0.00001 1.18761 D31 -0.88699 -0.00000 0.00000 -0.00001 -0.00001 -0.88700 D32 -2.98626 0.00000 0.00000 -0.00001 -0.00001 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00001 -0.00001 -3.00493 D34 1.20365 -0.00000 0.00000 -0.00001 -0.00001 1.20364 D35 -0.89562 0.00000 0.00000 -0.00001 -0.00001 -0.89563 D36 -0.91288 -0.00000 0.00000 -0.00001 -0.00001 -0.91289 D37 -2.98750 0.00000 0.00000 -0.00001 -0.00001 -2.98751 D38 1.19642 0.00000 0.00000 -0.00001 -0.00001 1.19641 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10300 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91129 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 -0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 0.00000 0.00000 0.00001 0.00001 0.20842 D46 -2.95866 0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37496 0.00000 0.00000 0.00001 0.00001 2.37496 D50 -0.79212 0.00000 0.00000 0.00000 0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07226 D69 3.05380 -0.00000 0.00000 0.00000 0.00000 3.05380 D70 -0.02438 -0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08249 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00001 0.00001 0.00486 D76 3.14011 0.00000 0.00000 0.00001 0.00001 3.14012 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 -0.00000 0.00000 -0.00001 -0.00001 -3.08531 D80 0.05332 -0.00000 0.00000 -0.00001 -0.00001 0.05331 D81 0.06295 0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 0.00000 0.00000 -0.00000 -0.00000 -3.08162 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.866306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175811 5.357336 7.775184 2 9 0 0.039427 7.367795 1.070482 3 9 0 2.829131 10.167630 4.825043 4 8 0 2.569219 5.935565 5.052256 5 1 0 1.619663 5.752536 5.047938 6 7 0 4.946106 6.168465 1.651890 7 7 0 4.798903 8.214955 2.636015 8 7 0 4.641378 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786694 10 7 0 0.082965 9.097250 16.079709 11 6 0 4.981611 7.522470 1.521258 12 6 0 4.720379 6.019763 2.946453 13 6 0 4.279631 7.531767 4.917415 14 6 0 2.760043 7.335109 5.157099 15 6 0 1.972654 8.099983 4.047887 16 6 0 1.291102 7.382837 3.062785 17 6 0 0.697455 8.074065 2.015408 18 6 0 0.724722 9.467961 1.939672 19 6 0 1.427030 10.159880 2.905617 20 6 0 2.046182 9.487043 3.924933 21 6 0 2.370564 7.854598 6.483724 22 6 0 2.086557 7.135459 7.626841 23 6 0 1.806300 5.512942 9.416027 24 6 0 1.626319 6.854185 9.786531 25 6 0 1.295655 7.315225 11.137512 26 6 0 1.202236 6.420527 12.213913 27 6 0 0.890263 6.872910 13.484826 28 6 0 0.665236 8.241065 13.701865 29 6 0 0.757385 9.145099 12.631482 30 6 0 1.069959 8.681456 11.365651 31 6 0 0.345305 8.711353 15.008024 32 1 0 5.156646 8.018901 0.576602 33 1 0 4.611099 5.090769 3.486687 34 1 0 1.257344 6.300169 3.066567 35 1 0 0.163319 9.958229 1.145485 36 1 0 2.317642 8.932549 6.595287 37 1 0 1.725719 4.634319 10.041642 38 1 0 1.378642 5.360147 12.066285 39 1 0 0.820873 6.176312 14.312917 40 1 0 0.583235 10.202000 12.801774 41 1 0 1.143750 9.372168 10.532942 42 1 0 4.565234 8.563838 5.111601 43 1 0 4.819271 6.868637 5.598005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318409 0.000000 3 F 5.680588 5.451445 0.000000 4 O 2.811309 4.930076 4.246123 0.000000 5 H 2.811291 4.574533 4.583181 0.967045 0.000000 6 N 6.769579 5.084479 5.526645 4.155276 4.771935 7 N 6.438762 5.081455 3.533382 4.000666 4.689184 8 N 5.231340 5.231852 3.683923 2.862064 3.676953 9 N 2.618086 7.917235 4.765675 4.222535 4.236164 10 N 9.345164 15.108600 11.634202 11.738077 11.629641 11 C 7.188318 4.965109 4.748162 4.561343 5.183901 12 C 5.498207 5.219940 4.930591 3.011476 3.755275 13 C 4.161857 5.727574 3.010026 2.343406 3.202832 14 C 3.332759 4.909507 2.852755 1.416379 1.953694 15 C 4.632076 3.624694 2.369111 2.459544 2.575890 16 C 5.205004 2.352911 3.636778 2.772395 2.589723 17 C 6.537674 1.350815 4.101355 4.159223 3.928893 18 C 7.283962 2.373988 3.639154 5.056499 4.926116 19 C 6.880246 3.617859 2.377003 4.874166 4.904216 20 C 5.647629 4.082421 1.373466 3.762635 3.922958 21 C 2.818175 5.913913 2.882989 2.402343 2.654053 22 C 1.786531 6.872449 4.194704 2.881180 2.963310 23 C 1.689117 8.729859 6.617358 4.450073 4.378635 24 C 2.566713 8.874206 6.086217 4.913887 4.864971 25 C 3.989142 10.145243 7.094718 6.368342 6.295228 26 C 4.666962 11.243909 8.442924 7.307062 7.209137 27 C 6.045627 12.453304 9.466057 8.649032 8.542152 28 C 6.761898 12.676989 9.337668 9.151842 9.055062 29 C 6.320024 11.718830 8.141141 8.427842 8.352434 30 C 5.016387 10.429679 6.934187 7.046039 6.985288 31 C 8.180107 14.005491 10.582213 10.572044 10.468138 32 H 8.233401 5.182064 5.299398 5.573738 6.135105 33 H 4.938916 5.650052 5.544469 2.708128 3.438624 34 H 4.889130 2.570506 4.529902 2.407678 2.087344 35 H 8.316926 2.594479 4.548577 6.101889 5.919284 36 H 3.767548 6.177555 2.218290 3.380259 3.604711 37 H 2.421191 9.528755 7.684266 5.224816 5.118470 38 H 4.364520 11.257523 8.812003 7.137590 7.033439 39 H 6.726702 13.318872 10.487300 9.427328 9.309000 40 H 7.160564 12.081045 8.286945 9.066512 8.999661 41 H 4.978881 9.735254 6.004446 6.624207 6.588892 42 H 4.804755 6.184180 2.380822 3.300821 4.072329 43 H 3.743263 6.602615 3.929565 2.496237 3.433038 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964810 6.871239 5.988604 0.000000 10 N 15.504512 14.274152 13.459592 7.608623 0.000000 11 C 1.360755 1.324992 2.083792 7.945320 15.441022 12 C 1.322481 2.218424 1.350207 6.763773 14.263904 13 C 3.600894 2.437452 1.443097 4.614867 12.027450 14 C 4.292601 3.359605 2.473582 3.782949 11.383115 15 C 4.279368 3.161374 2.852203 4.756780 12.220074 16 C 4.101753 3.630319 3.390048 5.755150 13.184806 17 C 4.670599 4.150528 4.318610 6.864396 14.114854 18 C 5.365592 4.319013 4.795013 7.139496 14.159447 19 C 5.466912 3.901915 4.402552 6.369524 13.285045 20 C 4.958754 3.294994 3.464149 5.173919 12.318472 21 C 5.729143 4.564159 3.759419 2.382066 9.942848 22 C 6.694186 5.781909 4.807699 1.344238 8.905841 23 C 8.400590 7.888289 6.731328 2.312874 7.760272 24 C 8.812694 7.940205 6.932334 1.342706 6.856922 25 C 10.228288 9.238924 8.288297 2.435822 5.391803 26 C 11.208765 10.387112 9.351270 3.715934 4.833425 27 C 12.528547 11.609274 10.620406 4.858048 3.511814 28 C 12.954667 11.812743 10.945534 5.063486 2.593499 29 C 12.122589 10.821663 10.057995 4.218177 3.513887 30 C 10.756245 9.504167 8.711426 2.834586 4.834189 31 C 14.353396 13.158554 12.322469 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884435 16.347826 33 H 2.154098 3.243371 2.132969 6.569179 13.969256 34 H 3.952926 4.049003 3.541311 5.920644 13.362062 35 H 6.123219 5.171975 5.774404 8.118334 14.959238 36 H 6.243889 4.727307 4.191321 2.554425 9.745521 37 H 9.116602 8.781157 7.568021 3.348408 7.686004 38 H 11.038107 10.429675 9.303455 4.070244 5.634917 39 H 13.316126 12.503232 11.463935 5.821130 3.492556 40 H 12.634238 11.183150 10.528431 4.858632 3.495083 41 H 10.178148 8.778424 8.096014 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688730 11.860635 43 H 4.009757 3.253671 2.080958 4.494841 11.716033 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264952 3.234194 1.550894 0.000000 15 C 3.971298 3.618076 2.530038 1.560566 0.000000 16 C 4.001957 3.692079 3.520389 2.558557 1.396151 17 C 4.347694 4.612041 4.641953 3.830216 2.399537 18 C 4.699055 5.372984 5.025255 4.363878 2.805935 19 C 4.637610 5.290405 4.369398 3.850380 2.417781 20 C 4.272464 4.486734 3.129923 2.580436 1.394438 21 C 5.617290 4.626072 2.490398 1.476989 2.480292 22 C 6.768254 5.485237 3.508222 2.567697 3.708394 23 C 8.743465 7.113657 5.516387 4.729522 5.961323 24 C 8.945353 7.553552 5.586365 4.790434 5.882516 25 C 10.300562 8.972202 6.902218 6.157123 7.164981 26 C 11.394333 9.920875 7.996505 7.284356 8.372460 27 C 12.660491 11.245220 9.237015 8.547558 9.577739 28 C 12.942745 11.707145 9.525414 8.844319 9.743127 29 C 11.996420 10.921210 8.632258 7.946892 8.731966 30 C 10.656282 9.554741 7.294075 6.573823 7.396123 31 C 14.310892 13.109822 10.894528 10.235513 11.097145 32 H 1.081415 3.130987 4.455235 5.214618 4.711073 33 H 3.148549 1.080197 2.848742 3.354661 4.041252 34 H 4.213332 3.476445 3.751892 2.774803 2.171172 35 H 5.412030 6.286637 6.087627 5.451310 3.892391 36 H 5.901765 5.250853 2.937149 2.194519 2.702115 37 H 9.567611 7.824906 6.416804 5.676517 6.927979 38 H 11.351416 9.735176 8.014863 7.317486 8.494366 39 H 13.518521 12.017785 10.103253 9.430386 10.507042 40 H 12.400630 11.477562 9.108051 8.449770 9.109308 41 H 9.967999 9.032481 6.689915 5.971741 6.660440 42 H 3.761433 3.344287 1.088323 2.184161 2.840443 43 H 4.132036 2.785875 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396219 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618096 4.776328 5.095111 4.359752 3.052460 22 C 4.639455 5.856515 6.295955 5.645534 4.385852 23 C 6.642711 7.909365 8.526891 8.007704 6.782561 24 C 6.752822 7.920938 8.319730 7.636381 6.439453 25 C 8.075011 9.173139 9.463641 8.710535 7.569768 26 C 9.202014 10.344008 10.727297 10.033826 8.878229 27 C 10.442205 11.533755 11.834369 11.091076 9.978046 28 C 10.691972 11.687694 11.826157 10.991868 9.952280 29 C 9.744248 10.670133 10.696734 9.801564 8.808060 30 C 8.406718 9.377353 9.465034 8.595663 7.547601 31 C 12.056045 13.013002 13.095734 12.236692 11.239644 32 H 4.639840 4.685894 4.857951 4.890617 4.800182 33 H 4.056557 5.136277 6.054503 6.014302 5.108629 34 H 1.083201 2.136614 3.404187 3.866791 3.393408 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991736 4.933284 4.949628 3.989135 2.740793 37 H 7.513167 8.792588 9.487255 9.030166 7.814458 38 H 9.228324 10.433097 10.947605 10.342033 9.151967 39 H 11.324411 12.443690 12.803960 12.098047 10.971442 40 H 10.163496 10.994856 10.887796 9.932154 9.024948 41 H 7.731907 8.627435 8.604013 7.673123 6.670335 42 H 4.038854 4.978554 5.062421 4.154760 2.933617 43 H 4.374896 5.592623 6.074967 5.439534 4.164762 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725927 3.002794 2.502017 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554438 4.963058 3.754608 2.422833 30 C 5.119422 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745790 6.605662 5.688063 4.222937 32 H 6.533249 7.740271 9.779575 9.931897 11.266554 33 H 4.651987 5.262599 6.572838 7.190729 8.629919 34 H 3.915670 4.709713 6.421582 6.752851 8.134615 35 H 6.147682 7.326312 9.532147 9.297480 10.397512 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194448 4.833379 2.688886 2.736928 2.166065 39 H 8.155639 6.872084 5.038914 4.647195 3.406719 40 H 6.972990 6.200289 5.911551 4.624671 3.407459 41 H 4.494914 3.786446 4.071867 2.670251 2.149324 42 H 2.683714 3.809270 5.953802 5.780580 6.968557 43 H 2.784382 3.413955 5.049078 5.266773 6.580384 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394320 13.643225 13.874244 12.881846 11.556106 33 H 9.463249 10.815888 11.394913 10.719887 9.354720 34 H 9.148304 10.440446 10.827152 9.991556 8.635997 35 H 11.666395 12.739976 12.683188 11.530057 10.339437 36 H 6.254865 7.331117 7.328850 6.238207 4.937220 37 H 2.860653 4.191037 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145328 9.299223 9.439639 8.449035 7.165468 43 H 7.553408 8.811303 9.209348 8.435105 7.114028 31 32 33 34 35 31 C 0.000000 32 H 15.228081 0.000000 33 H 12.808077 4.164154 0.000000 34 H 12.216547 4.935436 3.589823 0.000000 35 H 13.919691 5.386830 6.996867 4.274207 0.000000 36 H 8.643679 6.717088 5.448175 4.528302 5.949241 37 H 6.572115 10.621377 7.176433 7.186522 10.484594 38 H 4.577357 12.383664 9.172287 9.049491 11.911476 39 H 2.671287 14.521722 11.521782 11.255498 13.715558 40 H 2.673234 13.233928 11.363064 10.509661 11.666397 41 H 4.593534 10.819583 8.944417 8.074456 9.456694 42 H 10.759589 4.605751 3.834666 4.499833 6.086974 43 H 10.581135 5.162502 2.767999 4.406661 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601182 2.178639 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568116 6.318439 4.961569 4.306529 0.000000 41 H 4.132362 4.798674 4.301469 4.960439 2.480000 42 H 2.718261 6.914424 8.293711 10.216885 8.813549 43 H 3.393000 5.857315 7.480115 9.613333 8.997199 41 42 43 41 H 0.000000 42 H 6.461492 0.000000 43 H 6.643096 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450187 0.0570254 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4505420036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000006 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3394 688. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000002064 0.000000249 0.000000173 2 9 0.000002018 0.000000006 -0.000000720 3 9 0.000001890 -0.000000825 -0.000000498 4 8 -0.000000023 -0.000000609 0.000000634 5 1 -0.000000410 -0.000000038 0.000000261 6 7 0.000001763 -0.000002522 0.000001298 7 7 0.000004276 -0.000002186 0.000001130 8 7 -0.000000274 -0.000002007 0.000000540 9 7 -0.000000682 0.000000592 -0.000000313 10 7 -0.000002527 0.000002851 -0.000001106 11 6 -0.000000107 -0.000002372 0.000000820 12 6 0.000001422 -0.000002146 0.000001562 13 6 0.000000137 -0.000001618 0.000000785 14 6 0.000000310 -0.000000414 0.000000260 15 6 0.000001379 -0.000000626 -0.000000123 16 6 0.000001312 -0.000000207 -0.000000282 17 6 0.000002043 0.000000000 -0.000000595 18 6 0.000002830 -0.000000365 -0.000000793 19 6 0.000002702 -0.000000398 -0.000000932 20 6 0.000002332 -0.000000289 -0.000000107 21 6 0.000000443 -0.000000321 -0.000000059 22 6 -0.000000144 0.000000127 0.000000218 23 6 -0.000001479 0.000000671 0.000000248 24 6 -0.000001768 0.000000884 0.000000074 25 6 -0.000001722 0.000001378 -0.000000324 26 6 -0.000002529 0.000001574 -0.000000088 27 6 -0.000002786 0.000002052 -0.000000347 28 6 -0.000002106 0.000002056 -0.000000782 29 6 -0.000001239 0.000001780 -0.000000737 30 6 -0.000001020 0.000001323 -0.000000636 31 6 -0.000002333 0.000002568 -0.000000735 32 1 0.000002499 -0.000002800 0.000000938 33 1 -0.000000088 -0.000002013 0.000001385 34 1 0.000000665 -0.000000311 -0.000000154 35 1 0.000003342 0.000000001 -0.000001196 36 1 0.000000787 -0.000000112 -0.000000163 37 1 -0.000002686 0.000000741 0.000000488 38 1 -0.000003035 0.000001327 0.000000121 39 1 -0.000003438 0.000002098 -0.000000172 40 1 -0.000000761 0.000002017 -0.000001067 41 1 -0.000000369 0.000001281 -0.000000735 42 1 0.000001209 -0.000001657 0.000000707 43 1 0.000000229 -0.000001738 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000156 Search for a local minimum. Step number 24 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= 1.23D-11 DEPred=-3.87D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 6.62D-05 DXMaxT set to 9.51D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00244 0.00476 0.00635 0.00951 0.01137 Eigenvalues --- 0.01247 0.01523 0.01583 0.01639 0.01799 Eigenvalues --- 0.01807 0.01828 0.01976 0.02041 0.02047 Eigenvalues --- 0.02065 0.02120 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02243 Eigenvalues --- 0.02264 0.02283 0.02385 0.02436 0.02456 Eigenvalues --- 0.02467 0.03352 0.03663 0.04543 0.05253 Eigenvalues --- 0.05527 0.06088 0.06594 0.07053 0.07505 Eigenvalues --- 0.08537 0.08562 0.09321 0.12680 0.13363 Eigenvalues --- 0.15257 0.15518 0.15864 0.15982 0.16000 Eigenvalues --- 0.16005 0.16005 0.16030 0.16046 0.16148 Eigenvalues --- 0.16414 0.17466 0.20323 0.21492 0.22102 Eigenvalues --- 0.22956 0.23237 0.23299 0.23655 0.23903 Eigenvalues --- 0.24039 0.24183 0.24685 0.24962 0.24976 Eigenvalues --- 0.25016 0.25153 0.25773 0.26088 0.26256 Eigenvalues --- 0.26619 0.30627 0.32204 0.34053 0.34093 Eigenvalues --- 0.34253 0.34649 0.34853 0.35028 0.35097 Eigenvalues --- 0.35144 0.35186 0.35281 0.35462 0.35658 Eigenvalues --- 0.35872 0.36335 0.36735 0.37677 0.39734 Eigenvalues --- 0.40525 0.41492 0.41643 0.41821 0.42316 Eigenvalues --- 0.43461 0.43701 0.44528 0.45020 0.45360 Eigenvalues --- 0.45707 0.46455 0.46674 0.46780 0.48797 Eigenvalues --- 0.48916 0.50843 0.51130 0.51327 0.52396 Eigenvalues --- 0.53091 0.54163 0.54649 0.55457 0.56078 Eigenvalues --- 0.59037 0.65773 1.22501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.27906916D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43937320D-03 Quartic linear search produced a step of -0.53250. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 -0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 -0.00000 -0.00000 0.00000 0.00000 2.55267 R4 2.59547 -0.00000 -0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 -0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 -0.00000 0.00000 2.53735 R15 2.20884 -0.00000 -0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 0.00000 0.00000 -0.00000 0.00000 2.94904 R22 2.79110 -0.00000 -0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 -0.00000 0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 -0.00000 0.00000 -0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 -0.00000 0.00000 0.00000 2.58766 R31 2.60791 -0.00000 0.00000 0.00000 0.00000 2.60791 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 -0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 -0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 0.00000 2.10583 A7 2.25382 0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 -0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 0.00000 2.02159 A10 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 -0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A15 1.94371 0.00000 0.00000 -0.00000 0.00000 1.94371 A16 1.88172 -0.00000 -0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91214 0.00000 -0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 -0.00000 0.00000 0.00000 1.81921 A22 1.94304 0.00000 -0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 -0.00000 -0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 0.00000 0.00000 -0.00000 0.00000 1.89903 A25 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 -0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 -0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 -0.00000 -0.00000 0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 -0.00000 0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 0.00000 -0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 -0.00000 0.00000 -0.00000 2.18602 A48 2.12822 0.00000 0.00000 -0.00000 0.00000 2.12822 A49 1.95265 -0.00000 -0.00000 0.00000 0.00000 1.95265 A50 2.09826 0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 -0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 -0.00000 -0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A59 2.10374 -0.00000 -0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 -0.00000 0.00000 -0.00000 0.00000 2.09354 A65 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 -0.00000 -0.00000 -0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 -0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 -0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 -0.00001 0.00000 -0.00001 -0.01462 D2 3.06955 -0.00000 -0.00000 0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00001 -0.00000 0.00001 0.00536 D4 3.13753 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 -0.00000 -0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 -0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 -0.00000 -0.00000 0.00000 -0.00000 1.21034 D8 0.00319 0.00000 0.00001 0.00000 0.00001 0.00320 D9 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 -0.00000 0.00000 -0.01171 D11 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D12 -0.01329 0.00000 0.00001 -0.00000 0.00001 -0.01327 D13 -3.03325 0.00000 0.00001 0.00000 0.00001 -3.03324 D14 0.00626 -0.00000 -0.00001 -0.00000 -0.00001 0.00624 D15 -3.12514 -0.00000 -0.00000 0.00000 -0.00000 -3.12515 D16 0.01663 -0.00000 -0.00001 0.00000 -0.00001 0.01662 D17 -3.12863 -0.00000 -0.00001 0.00000 -0.00000 -3.12863 D18 3.02325 -0.00000 -0.00000 -0.00000 -0.00001 3.02324 D19 -0.12201 -0.00000 -0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 0.00000 0.00000 -0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 -0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 -0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 -0.00000 0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 -0.00000 0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 -0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 -0.00000 0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13138 -0.00000 -0.00000 0.00000 -0.00000 3.13138 D30 1.18761 0.00000 0.00001 -0.00000 0.00000 1.18761 D31 -0.88700 0.00000 0.00001 -0.00000 0.00000 -0.88700 D32 -2.98627 -0.00000 0.00000 -0.00001 -0.00000 -2.98627 D33 -3.00493 0.00000 0.00001 -0.00001 0.00000 -3.00493 D34 1.20364 0.00000 0.00001 -0.00001 0.00000 1.20364 D35 -0.89563 -0.00000 0.00001 -0.00001 -0.00000 -0.89563 D36 -0.91289 0.00000 0.00001 -0.00001 0.00000 -0.91289 D37 -2.98751 0.00000 0.00001 -0.00001 0.00000 -2.98751 D38 1.19641 -0.00000 0.00001 -0.00001 -0.00000 1.19641 D39 -0.08393 -0.00000 -0.00000 -0.00000 -0.00000 -0.08393 D40 -3.10299 -0.00000 -0.00000 -0.00000 -0.00000 -3.10299 D41 1.91129 -0.00000 -0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 -0.00000 -0.00000 -0.00000 -1.10777 D43 -2.25978 0.00000 -0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 0.00000 -0.00000 -0.00000 -0.00000 1.00435 D45 0.20842 -0.00000 -0.00000 0.00000 -0.00000 0.20841 D46 -2.95866 -0.00000 -0.00000 0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 -0.00000 0.00000 -0.00000 -1.81568 D48 1.30044 0.00000 -0.00000 0.00000 -0.00000 1.30043 D49 2.37496 -0.00000 -0.00000 0.00000 -0.00000 2.37496 D50 -0.79211 -0.00000 -0.00000 0.00000 -0.00000 -0.79211 D51 -3.04061 -0.00000 -0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 -0.00000 -0.00000 -0.00000 0.04460 D53 -0.01759 0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 -0.00000 -0.00000 -0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 -0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 -0.00000 0.00000 -0.00000 -0.03633 D61 0.05676 -0.00000 -0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 -0.00000 0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 0.00000 0.00000 -0.00000 0.00000 0.06013 D66 -3.04339 0.00000 0.00000 -0.00000 0.00000 -3.04339 D67 -0.02940 0.00000 -0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 -0.00000 0.00000 0.00000 3.07227 D69 3.05380 0.00000 -0.00000 0.00000 0.00000 3.05380 D70 -0.02438 -0.00000 -0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 -0.00000 -0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08248 -0.00000 -0.00000 -0.00000 -0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 -0.00000 -0.00000 -0.00000 -0.00000 0.00485 D76 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 -0.00000 0.00000 0.00883 D79 -3.08531 0.00000 0.00000 -0.00000 0.00000 -3.08531 D80 0.05331 0.00000 0.00000 -0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 -0.00000 0.00000 0.06295 D82 -3.08162 -0.00000 0.00000 -0.00000 0.00000 -3.08162 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 -0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.531775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175804 5.357337 7.775182 2 9 0 0.039431 7.367794 1.070482 3 9 0 2.829130 10.167633 4.825043 4 8 0 2.569219 5.935566 5.052258 5 1 0 1.619662 5.752539 5.047940 6 7 0 4.946103 6.168463 1.651890 7 7 0 4.798906 8.214954 2.636016 8 7 0 4.641380 7.222425 3.555074 9 7 0 1.773036 7.738302 8.786694 10 7 0 0.082966 9.097249 16.079710 11 6 0 4.981601 7.522468 1.521256 12 6 0 4.720384 6.019762 2.946455 13 6 0 4.279632 7.531767 4.917416 14 6 0 2.760044 7.335110 5.157100 15 6 0 1.972655 8.099984 4.047887 16 6 0 1.291105 7.382838 3.062785 17 6 0 0.697457 8.074065 2.015407 18 6 0 0.724723 9.467961 1.939671 19 6 0 1.427030 10.159881 2.905616 20 6 0 2.046182 9.487044 3.924932 21 6 0 2.370566 7.854599 6.483725 22 6 0 2.086557 7.135460 7.626840 23 6 0 1.806299 5.512943 9.416026 24 6 0 1.626317 6.854186 9.786531 25 6 0 1.295654 7.315226 11.137512 26 6 0 1.202236 6.420527 12.213912 27 6 0 0.890264 6.872910 13.484826 28 6 0 0.665236 8.241064 13.701865 29 6 0 0.757384 9.145099 12.631482 30 6 0 1.069958 8.681456 11.365652 31 6 0 0.345305 8.711352 15.008025 32 1 0 5.156631 8.018900 0.576599 33 1 0 4.611108 5.090767 3.486690 34 1 0 1.257347 6.300169 3.066566 35 1 0 0.163319 9.958228 1.145484 36 1 0 2.317646 8.932550 6.595288 37 1 0 1.725717 4.634320 10.041640 38 1 0 1.378642 5.360147 12.066284 39 1 0 0.820874 6.176311 14.312916 40 1 0 0.583234 10.202000 12.801775 41 1 0 1.143748 9.372169 10.532942 42 1 0 4.565235 8.563838 5.111601 43 1 0 4.819272 6.868637 5.598006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318403 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811285 4.574534 4.583181 0.967045 0.000000 6 N 6.769578 5.084473 5.526647 4.155276 4.771935 7 N 6.438763 5.081455 3.533385 4.000667 4.689186 8 N 5.231341 5.231851 3.683927 2.862065 3.676955 9 N 2.618086 7.917235 4.765675 4.222533 4.236161 10 N 9.345165 15.108602 11.634203 11.738075 11.629637 11 C 7.188315 4.965095 4.748161 4.561339 5.183897 12 C 5.498209 5.219942 4.930595 3.011479 3.755280 13 C 4.161858 5.727574 3.010030 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416379 1.953694 15 C 4.632073 3.624694 2.369112 2.459544 2.575890 16 C 5.205000 2.352910 3.636778 2.772395 2.589723 17 C 6.537669 1.350815 4.101355 4.159223 3.928894 18 C 7.283958 2.373988 3.639154 5.056498 4.926116 19 C 6.880244 3.617858 2.377003 4.874167 4.904215 20 C 5.647628 4.082421 1.373465 3.762635 3.922958 21 C 2.818175 5.913913 2.882990 2.402343 2.654052 22 C 1.786531 6.872448 4.194705 2.881178 2.963307 23 C 1.689117 8.729857 6.617359 4.450071 4.378631 24 C 2.566713 8.874205 6.086218 4.913885 4.864967 25 C 3.989142 10.145243 7.094719 6.368340 6.295225 26 C 4.666962 11.243908 8.442924 7.307060 7.209133 27 C 6.045628 12.453304 9.466058 8.649030 8.542148 28 C 6.761898 12.676990 9.337669 9.151840 9.055059 29 C 6.320024 11.718831 8.141143 8.427841 8.352431 30 C 5.016387 10.429680 6.934188 7.046037 6.985285 31 C 8.180107 14.005492 10.582214 10.572042 10.468134 32 H 8.233398 5.182046 5.299396 5.573733 6.135099 33 H 4.938920 5.650057 5.544474 2.708135 3.438633 34 H 4.889126 2.570505 4.529902 2.407678 2.087347 35 H 8.316921 2.594479 4.548577 6.101889 5.919284 36 H 3.767547 6.177558 2.218291 3.380259 3.604711 37 H 2.421191 9.528753 7.684267 5.224814 5.118466 38 H 4.364520 11.257523 8.812004 7.137587 7.033435 39 H 6.726703 13.318873 10.487301 9.427326 9.308997 40 H 7.160564 12.081047 8.286946 9.066511 8.999658 41 H 4.978881 9.735255 6.004447 6.624207 6.588889 42 H 4.804757 6.184179 2.380827 3.300821 4.072328 43 H 3.743267 6.602615 3.929569 2.496237 3.433038 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964809 6.871240 5.988604 0.000000 10 N 15.504511 14.274153 13.459592 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945317 15.441021 12 C 1.322482 2.218424 1.350207 6.763774 14.263905 13 C 3.600894 2.437453 1.443097 4.614867 12.027450 14 C 4.292600 3.359606 2.473583 3.782949 11.383115 15 C 4.279365 3.161375 2.852204 4.756780 12.220075 16 C 4.101749 3.630320 3.390048 5.755150 13.184807 17 C 4.670595 4.150529 4.318610 6.864396 14.114855 18 C 5.365590 4.319015 4.795014 7.139496 14.159449 19 C 5.466911 3.901919 4.402554 6.369525 13.285046 20 C 4.958754 3.294997 3.464151 5.173919 12.318473 21 C 5.729142 4.564160 3.759420 2.382066 9.942848 22 C 6.694185 5.781910 4.807699 1.344238 8.905841 23 C 8.400588 7.888289 6.731328 2.312875 7.760272 24 C 8.812694 7.940206 6.932334 1.342707 6.856922 25 C 10.228287 9.238924 8.288297 2.435822 5.391803 26 C 11.208764 10.387112 9.351269 3.715934 4.833425 27 C 12.528545 11.609275 10.620406 4.858048 3.511814 28 C 12.954666 11.812744 10.945534 5.063486 2.593500 29 C 12.122589 10.821665 10.057997 4.218177 3.513887 30 C 10.756244 9.504169 8.711427 2.834586 4.834189 31 C 14.353395 13.158555 12.322469 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884431 16.347825 33 H 2.154098 3.243371 2.132969 6.569181 13.969257 34 H 3.952920 4.049002 3.541310 5.920644 13.362063 35 H 6.123217 5.171978 5.774406 8.118335 14.959240 36 H 6.243889 4.727307 4.191321 2.554425 9.745521 37 H 9.116600 8.781156 7.568020 3.348408 7.686004 38 H 11.038105 10.429674 9.303454 4.070243 5.634917 39 H 13.316124 12.503232 11.463935 5.821130 3.492556 40 H 12.634238 11.183153 10.528433 4.858632 3.495083 41 H 10.178149 8.778427 8.096016 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688731 11.860636 43 H 4.009758 3.253671 2.080958 4.494842 11.716033 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971290 3.618079 2.530038 1.560566 0.000000 16 C 4.001946 3.692082 3.520388 2.558557 1.396151 17 C 4.347682 4.612044 4.641952 3.830216 2.399537 18 C 4.699045 5.372988 5.025256 4.363878 2.805935 19 C 4.637604 5.290409 4.369400 3.850381 2.417781 20 C 4.272458 4.486738 3.129925 2.580437 1.394439 21 C 5.617286 4.626073 2.490397 1.476988 2.480292 22 C 6.768250 5.485239 3.508222 2.567696 3.708394 23 C 8.743461 7.113657 5.516386 4.729521 5.961322 24 C 8.945350 7.553553 5.586365 4.790434 5.882516 25 C 10.300559 8.972203 6.902218 6.157123 7.164981 26 C 11.394330 9.920875 7.996504 7.284355 8.372460 27 C 12.660488 11.245220 9.237014 8.547557 9.577740 28 C 12.942743 11.707146 9.525414 8.844319 9.743127 29 C 11.996419 10.921212 8.632259 7.946893 8.731967 30 C 10.656281 9.554743 7.294076 6.573823 7.396124 31 C 14.310891 13.109823 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711064 33 H 3.148549 1.080197 2.848742 3.354666 4.041258 34 H 4.213320 3.476447 3.751891 2.774803 2.171173 35 H 5.412021 6.286641 6.087628 5.451311 3.892392 36 H 5.901761 5.250855 2.937148 2.194520 2.702117 37 H 9.567608 7.824905 6.416803 5.676516 6.927978 38 H 11.351412 9.735175 8.014861 7.317485 8.494366 39 H 13.518519 12.017784 10.103252 9.430386 10.507042 40 H 12.400630 11.477564 9.108053 8.449770 9.109309 41 H 9.967998 9.032483 6.689917 5.971742 6.660441 42 H 3.761434 3.344286 1.088323 2.184161 2.840443 43 H 4.132037 2.785874 1.092774 2.156946 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776329 5.095111 4.359753 3.052461 22 C 4.639455 5.856514 6.295955 5.645534 4.385852 23 C 6.642710 7.909363 8.526890 8.007703 6.782561 24 C 6.752821 7.920937 8.319730 7.636381 6.439454 25 C 8.075011 9.173139 9.463641 8.710536 7.569768 26 C 9.202014 10.344008 10.727297 10.033827 8.878229 27 C 10.442205 11.533756 11.834370 11.091077 9.978047 28 C 10.691973 11.687695 11.826158 10.991869 9.952281 29 C 9.744249 10.670134 10.696735 9.801566 8.808061 30 C 8.406718 9.377353 9.465035 8.595664 7.547602 31 C 12.056046 13.013003 13.095735 12.236693 11.239645 32 H 4.639827 4.685877 4.857937 4.890608 4.800174 33 H 4.056563 5.136283 6.054509 6.014308 5.108635 34 H 1.083201 2.136614 3.404186 3.866791 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991738 4.933287 4.949631 3.989138 2.740795 37 H 7.513166 8.792587 9.487254 9.030165 7.814457 38 H 9.228323 10.433096 10.947605 10.342032 9.151967 39 H 11.324411 12.443691 12.803961 12.098048 10.971442 40 H 10.163497 10.994857 10.887797 9.932156 9.024950 41 H 7.731908 8.627436 8.604015 7.673125 6.670336 42 H 4.038854 4.978554 5.062422 4.154763 2.933619 43 H 4.374896 5.592623 6.074968 5.439536 4.164764 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605663 5.688063 4.222937 32 H 6.533245 7.740267 9.779571 9.931894 11.266552 33 H 4.651990 5.262602 6.572839 7.190731 8.629921 34 H 3.915671 4.709713 6.421581 6.752851 8.134615 35 H 6.147683 7.326312 9.532146 9.297480 10.397512 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841982 3.495306 1.081603 2.236686 2.927993 38 H 6.194448 4.833378 2.688886 2.736928 2.166066 39 H 8.155639 6.872084 5.038914 4.647195 3.406719 40 H 6.972991 6.200290 5.911552 4.624671 3.407459 41 H 4.494915 3.786447 4.071867 2.670251 2.149324 42 H 2.683713 3.809271 5.953803 5.780581 6.968558 43 H 2.784382 3.413957 5.049078 5.266774 6.580384 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643222 13.874242 12.881845 11.556104 33 H 9.463249 10.815889 11.394914 10.719889 9.354723 34 H 9.148304 10.440446 10.827153 9.991557 8.635998 35 H 11.666395 12.739977 12.683189 11.530059 10.339438 36 H 6.254865 7.331117 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145328 9.299224 9.439641 8.449037 7.165470 43 H 7.553408 8.811303 9.209348 8.435106 7.114029 31 32 33 34 35 31 C 0.000000 32 H 15.228079 0.000000 33 H 12.808078 4.164154 0.000000 34 H 12.216548 4.935422 3.589829 0.000000 35 H 13.919693 5.386816 6.996874 4.274207 0.000000 36 H 8.643679 6.717084 5.448178 4.528305 5.949244 37 H 6.572116 10.621373 7.176434 7.186521 10.484593 38 H 4.577357 12.383660 9.172287 9.049491 11.911475 39 H 2.671287 14.521720 11.521782 11.255498 13.715559 40 H 2.673234 13.233927 11.363067 10.509662 11.666399 41 H 4.593534 10.819581 8.944421 8.074457 9.456695 42 H 10.759590 4.605752 3.834665 4.499832 6.086976 43 H 10.581136 5.162504 2.767997 4.406660 7.144818 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601181 2.178639 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132362 4.798675 4.301469 4.960440 2.480000 42 H 2.718260 6.914424 8.293711 10.216885 8.813552 43 H 3.392999 5.857315 7.480114 9.613333 8.997201 41 42 43 41 H 0.000000 42 H 6.461495 0.000000 43 H 6.643098 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450189 0.0570254 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4505944398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2151 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2897 227. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.75D-09 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001580 0.000000161 0.000000324 2 9 0.000001982 -0.000000002 -0.000000742 3 9 0.000002059 -0.000000831 -0.000000366 4 8 -0.000000211 -0.000000610 0.000000517 5 1 -0.000000285 -0.000000059 0.000000178 6 7 0.000001182 -0.000002513 0.000001295 7 7 0.000002182 -0.000002193 0.000000844 8 7 0.000000830 -0.000001989 0.000000912 9 7 -0.000000590 0.000000595 -0.000000242 10 7 -0.000002523 0.000002867 -0.000001051 11 6 0.000001686 -0.000002497 0.000001035 12 6 0.000000730 -0.000002117 0.000001246 13 6 0.000000616 -0.000001491 0.000000801 14 6 0.000000449 -0.000000548 0.000000210 15 6 0.000001299 -0.000000449 -0.000000264 16 6 0.000001334 -0.000000267 -0.000000225 17 6 0.000002053 -0.000000132 -0.000000596 18 6 0.000002820 -0.000000133 -0.000000874 19 6 0.000002818 -0.000000563 -0.000000745 20 6 0.000002113 -0.000000433 -0.000000296 21 6 0.000000326 -0.000000141 0.000000029 22 6 -0.000000462 0.000000208 0.000000060 23 6 -0.000001946 0.000000622 0.000000334 24 6 -0.000001476 0.000000867 -0.000000043 25 6 -0.000001691 0.000001302 -0.000000260 26 6 -0.000002539 0.000001515 -0.000000074 27 6 -0.000002768 0.000001946 -0.000000311 28 6 -0.000002117 0.000002111 -0.000000673 29 6 -0.000001248 0.000001837 -0.000000789 30 6 -0.000001046 0.000001450 -0.000000615 31 6 -0.000002333 0.000002521 -0.000000876 32 1 0.000002528 -0.000002814 0.000001002 33 1 -0.000000072 -0.000001955 0.000001358 34 1 0.000000706 -0.000000245 -0.000000094 35 1 0.000003357 -0.000000043 -0.000001174 36 1 0.000000825 -0.000000171 -0.000000190 37 1 -0.000002708 0.000000794 0.000000449 38 1 -0.000003049 0.000001398 0.000000134 39 1 -0.000003434 0.000002139 -0.000000221 40 1 -0.000000746 0.000001967 -0.000001080 41 1 -0.000000364 0.000001237 -0.000000713 42 1 0.000001185 -0.000001642 0.000000754 43 1 0.000000110 -0.000001699 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 Search for a local minimum. Step number 25 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= -6.78D-11 DEPred=-4.53D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.11D-05 DXMaxT set to 9.51D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00228 0.00563 0.00647 0.00949 0.01142 Eigenvalues --- 0.01247 0.01518 0.01584 0.01662 0.01799 Eigenvalues --- 0.01808 0.01828 0.01973 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02133 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02244 Eigenvalues --- 0.02271 0.02287 0.02384 0.02437 0.02455 Eigenvalues --- 0.02467 0.03110 0.03677 0.04528 0.05259 Eigenvalues --- 0.05529 0.06109 0.06594 0.07067 0.07495 Eigenvalues --- 0.08529 0.08564 0.09238 0.12675 0.13407 Eigenvalues --- 0.15242 0.15412 0.15858 0.15981 0.15998 Eigenvalues --- 0.16002 0.16005 0.16024 0.16035 0.16151 Eigenvalues --- 0.16367 0.17501 0.20335 0.21428 0.22096 Eigenvalues --- 0.22939 0.23183 0.23406 0.23638 0.23928 Eigenvalues --- 0.24042 0.24200 0.24686 0.24932 0.24962 Eigenvalues --- 0.25020 0.25141 0.25763 0.26084 0.26182 Eigenvalues --- 0.26643 0.30690 0.32184 0.33956 0.34105 Eigenvalues --- 0.34257 0.34655 0.34855 0.35030 0.35099 Eigenvalues --- 0.35143 0.35186 0.35282 0.35468 0.35661 Eigenvalues --- 0.35869 0.36317 0.36758 0.37721 0.39763 Eigenvalues --- 0.40388 0.41439 0.41602 0.41872 0.42314 Eigenvalues --- 0.43372 0.43833 0.44456 0.45037 0.45371 Eigenvalues --- 0.45732 0.46453 0.46675 0.46788 0.48796 Eigenvalues --- 0.48947 0.50901 0.51136 0.51558 0.52404 Eigenvalues --- 0.53084 0.54127 0.54624 0.55393 0.56090 Eigenvalues --- 0.58971 0.65776 1.22468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.62196920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27663697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 -0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 -0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60791 -0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 -0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 -0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92815 -0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 A30 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 -0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.23222 0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 -0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 -0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93787 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18761 0.00000 0.00000 0.00001 0.00001 1.18762 D31 -0.88700 0.00000 0.00000 0.00001 0.00001 -0.88700 D32 -2.98627 0.00000 0.00000 0.00001 0.00001 -2.98626 D33 -3.00493 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20364 0.00000 0.00000 0.00001 0.00001 1.20365 D35 -0.89563 0.00000 0.00000 0.00001 0.00001 -0.89562 D36 -0.91289 0.00000 0.00000 0.00001 0.00001 -0.91288 D37 -2.98751 0.00000 0.00000 0.00001 0.00001 -2.98750 D38 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 -0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 -0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 -0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05380 -0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08531 0.00000 0.00000 0.00001 0.00001 -3.08530 D80 0.05332 0.00000 0.00000 0.00001 0.00001 0.05333 D81 0.06295 0.00000 0.00000 0.00001 0.00001 0.06296 D82 -3.08162 0.00000 0.00000 0.00001 0.00001 -3.08161 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.485366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175795 5.357335 7.775182 2 9 0 0.039434 7.367793 1.070480 3 9 0 2.829135 10.167628 4.825043 4 8 0 2.569216 5.935562 5.052259 5 1 0 1.619658 5.752537 5.047942 6 7 0 4.946096 6.168476 1.651882 7 7 0 4.798911 8.214960 2.636022 8 7 0 4.641379 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082969 9.097253 16.079711 11 6 0 4.981599 7.522481 1.521258 12 6 0 4.720379 6.019766 2.946446 13 6 0 4.279633 7.531759 4.917417 14 6 0 2.760044 7.335106 5.157101 15 6 0 1.972657 8.099981 4.047888 16 6 0 1.291107 7.382835 3.062785 17 6 0 0.697461 8.074063 2.015406 18 6 0 0.724728 9.467959 1.939670 19 6 0 1.427036 10.159878 2.905616 20 6 0 2.046186 9.487041 3.924933 21 6 0 2.370567 7.854596 6.483725 22 6 0 2.086554 7.135458 7.626841 23 6 0 1.806293 5.512942 9.416027 24 6 0 1.626315 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202244 6.420530 12.213915 27 6 0 0.890273 6.872913 13.484829 28 6 0 0.665237 8.241066 13.701866 29 6 0 0.757376 9.145099 12.631481 30 6 0 1.069949 8.681456 11.365650 31 6 0 0.345308 8.711356 15.008025 32 1 0 5.156630 8.018918 0.576603 33 1 0 4.611100 5.090768 3.486675 34 1 0 1.257347 6.300167 3.066566 35 1 0 0.163326 9.958227 1.145482 36 1 0 2.317650 8.932547 6.595289 37 1 0 1.725708 4.634319 10.041642 38 1 0 1.378656 5.360150 12.066289 39 1 0 0.820890 6.176316 14.312921 40 1 0 0.583220 10.202000 12.801772 41 1 0 1.143732 9.372167 10.532939 42 1 0 4.565240 8.563827 5.111610 43 1 0 4.819270 6.868622 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811305 4.930075 4.246124 0.000000 5 H 2.811283 4.574534 4.583181 0.967045 0.000000 6 N 6.769588 5.084459 5.526635 4.155282 4.771940 7 N 6.438767 5.081460 3.533376 4.000674 4.689193 8 N 5.231347 5.231848 3.683921 2.862070 3.676959 9 N 2.618086 7.917236 4.765675 4.222533 4.236161 10 N 9.345165 15.108605 11.634203 11.738075 11.629637 11 C 7.188322 4.965090 4.748147 4.561346 5.183903 12 C 5.498220 5.219930 4.930587 3.011485 3.755285 13 C 4.161859 5.727573 3.010031 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416380 1.953694 15 C 4.632073 3.624694 2.369111 2.459543 2.575890 16 C 5.204999 2.352910 3.636778 2.772394 2.589724 17 C 6.537668 1.350815 4.101354 4.159222 3.928894 18 C 7.283957 2.373988 3.639154 5.056498 4.926116 19 C 6.880242 3.617858 2.377003 4.874166 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913914 2.882989 2.402343 2.654052 22 C 1.786531 6.872448 4.194705 2.881178 2.963306 23 C 1.689117 8.729857 6.617359 4.450071 4.378630 24 C 2.566713 8.874206 6.086218 4.913885 4.864967 25 C 3.989142 10.145245 7.094719 6.368340 6.295224 26 C 4.666962 11.243913 8.442923 7.307060 7.209135 27 C 6.045628 12.453309 9.466057 8.649030 8.542149 28 C 6.761898 12.676992 9.337670 9.151840 9.055059 29 C 6.320024 11.718831 8.141144 8.427841 8.352429 30 C 5.016387 10.429679 6.934190 7.046038 6.985283 31 C 8.180107 14.005495 10.582214 10.572043 10.468135 32 H 8.233404 5.182043 5.299380 5.573740 6.135106 33 H 4.938934 5.650041 5.544469 2.708140 3.438636 34 H 4.889125 2.570505 4.529902 2.407678 2.087347 35 H 8.316920 2.594479 4.548577 6.101888 5.919284 36 H 3.767547 6.177559 2.218290 3.380259 3.604711 37 H 2.421191 9.528753 7.684267 5.224814 5.118466 38 H 4.364520 11.257529 8.812002 7.137588 7.033438 39 H 6.726703 13.318879 10.487300 9.427326 9.308999 40 H 7.160564 12.081044 8.286948 9.066511 8.999656 41 H 4.978881 9.735251 6.004450 6.624207 6.588886 42 H 4.804754 6.184185 2.380832 3.300820 4.072328 43 H 3.743269 6.602610 3.929574 2.496233 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871237 5.988605 0.000000 10 N 15.504515 14.274148 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441018 12 C 1.322482 2.218424 1.350207 6.763779 14.263911 13 C 3.600894 2.437453 1.443097 4.614867 12.027450 14 C 4.292599 3.359607 2.473583 3.782949 11.383115 15 C 4.279357 3.161376 2.852200 4.756780 12.220075 16 C 4.101739 3.630323 3.390045 5.755151 13.184809 17 C 4.670580 4.150531 4.318606 6.864397 14.114857 18 C 5.365572 4.319014 4.795008 7.139497 14.159451 19 C 5.466893 3.901913 4.402547 6.369524 13.285047 20 C 4.958741 3.294992 3.464146 5.173918 12.318474 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400597 7.888290 6.731332 2.312875 7.760272 24 C 8.812699 7.940205 6.932337 1.342707 6.856922 25 C 10.228292 9.238922 8.288298 2.435822 5.391803 26 C 11.208769 10.387109 9.351270 3.715934 4.833425 27 C 12.528550 11.609270 10.620406 4.858048 3.511814 28 C 12.954670 11.812740 10.945535 5.063486 2.593500 29 C 12.122593 10.821661 10.057999 4.218178 3.513887 30 C 10.756248 9.504166 8.711429 2.834587 4.834189 31 C 14.353399 13.158551 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884428 16.347819 33 H 2.154098 3.243371 2.132969 6.569190 13.969268 34 H 3.952916 4.049009 3.541309 5.920645 13.362066 35 H 6.123197 5.171976 5.774400 8.118335 14.959242 36 H 6.243885 4.727302 4.191318 2.554425 9.745521 37 H 9.116611 8.781160 7.568025 3.348408 7.686003 38 H 11.038111 10.429670 9.303453 4.070243 5.634918 39 H 13.316129 12.503227 11.463934 5.821130 3.492556 40 H 12.634241 11.183150 10.528435 4.858633 3.495083 41 H 10.178152 8.778425 8.096020 2.472834 5.653979 42 H 4.225219 2.510945 2.056201 4.688726 11.860630 43 H 4.009757 3.253670 2.080957 4.494847 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971284 3.618072 2.530038 1.560566 0.000000 16 C 4.001942 3.692073 3.520387 2.558557 1.396151 17 C 4.347674 4.612033 4.641952 3.830216 2.399537 18 C 4.699032 5.372975 5.025256 4.363878 2.805935 19 C 4.637588 5.290397 4.369401 3.850380 2.417780 20 C 4.272446 4.486729 3.129926 2.580436 1.394438 21 C 5.617284 4.626075 2.490397 1.476988 2.480292 22 C 6.768251 5.485244 3.508222 2.567696 3.708394 23 C 8.743466 7.113666 5.516386 4.729522 5.961322 24 C 8.945351 7.553560 5.586365 4.790434 5.882516 25 C 10.300559 8.972210 6.902218 6.157123 7.164981 26 C 11.394330 9.920881 7.996502 7.284355 8.372461 27 C 12.660487 11.245226 9.237012 8.547557 9.577741 28 C 12.942741 11.707152 9.525414 8.844319 9.743128 29 C 11.996417 10.921218 8.632261 7.946893 8.731967 30 C 10.656280 9.554749 7.294078 6.573824 7.396124 31 C 14.310888 13.109829 10.894528 10.235513 11.097147 32 H 1.081415 3.130987 4.455235 5.214613 4.711059 33 H 3.148549 1.080197 2.848742 3.354666 4.041250 34 H 4.213322 3.476441 3.751890 2.774803 2.171173 35 H 5.412007 6.286627 6.087628 5.451311 3.892392 36 H 5.901755 5.250853 2.937148 2.194520 2.702118 37 H 9.567615 7.824917 6.416803 5.676517 6.927978 38 H 11.351413 9.735181 8.014856 7.317484 8.494367 39 H 13.518518 12.017791 10.103248 9.430385 10.507044 40 H 12.400627 11.477570 9.108057 8.449771 9.109308 41 H 9.967997 9.032490 6.689922 5.971743 6.660440 42 H 3.761434 3.344286 1.088324 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784805 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776330 5.095112 4.359752 3.052461 22 C 4.639455 5.856515 6.295955 5.645533 4.385851 23 C 6.642711 7.909364 8.526890 8.007702 6.782560 24 C 6.752822 7.920938 8.319730 7.636381 6.439453 25 C 8.075012 9.173140 9.463642 8.710536 7.569768 26 C 9.202017 10.344011 10.727300 10.033828 8.878230 27 C 10.442208 11.533760 11.834373 11.091078 9.978047 28 C 10.691974 11.687697 11.826160 10.991869 9.952281 29 C 9.744249 10.670134 10.696734 9.801565 8.808061 30 C 8.406718 9.377353 9.465034 8.595663 7.547601 31 C 12.056047 13.013005 13.095737 12.236694 11.239645 32 H 4.639824 4.685871 4.857924 4.890591 4.800162 33 H 4.056551 5.136268 6.054495 6.014296 5.108626 34 H 1.083201 2.136613 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991739 4.933289 4.949632 3.989138 2.740795 37 H 7.513166 8.792587 9.487254 9.030164 7.814457 38 H 9.228327 10.433102 10.947609 10.342034 9.151968 39 H 11.324415 12.443696 12.803965 12.098049 10.971443 40 H 10.163496 10.994856 10.887796 9.932155 9.024949 41 H 7.731906 8.627433 8.604011 7.673122 6.670335 42 H 4.038858 4.978561 5.062429 4.154770 2.933625 43 H 4.374892 5.592620 6.074967 5.439537 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530335 2.226027 1.403068 0.000000 25 C 4.806672 3.603146 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485575 5.554439 4.963057 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803375 7.745791 6.605662 5.688063 4.222937 32 H 6.533241 7.740266 9.779575 9.931894 11.266550 33 H 4.651994 5.262610 6.572852 7.190743 8.629932 34 H 3.915672 4.709714 6.421582 6.752852 8.134617 35 H 6.147683 7.326311 9.532146 9.297480 10.397513 36 H 1.085000 2.084954 4.462258 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155638 6.872083 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494917 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809266 5.953797 5.780575 6.968552 43 H 2.784385 3.413960 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384630 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394316 13.643220 13.874238 12.881840 11.556100 33 H 9.463260 10.815900 11.394926 10.719901 9.354734 34 H 9.148307 10.440450 10.827155 9.991557 8.635998 35 H 11.666399 12.739980 12.683190 11.530058 10.339436 36 H 6.254864 7.331116 7.328850 6.238208 4.937221 37 H 2.860653 4.191038 5.246948 5.290753 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145319 9.299214 9.439634 8.449033 7.165467 43 H 7.553408 8.811304 9.209353 8.435114 7.114038 31 32 33 34 35 31 C 0.000000 32 H 15.228074 0.000000 33 H 12.808090 4.164155 0.000000 34 H 12.216550 4.935426 3.589818 0.000000 35 H 13.919695 5.386801 6.996858 4.274207 0.000000 36 H 8.643679 6.717076 5.448180 4.528306 5.949245 37 H 6.572115 10.621379 7.176449 7.186522 10.484593 38 H 4.577357 12.383660 9.172298 9.049496 11.911480 39 H 2.671287 14.521717 11.521793 11.255503 13.715564 40 H 2.673234 13.233921 11.363078 10.509661 11.666397 41 H 4.593534 10.819577 8.944431 8.074455 9.456691 42 H 10.759583 4.605752 3.834665 4.499835 6.086983 43 H 10.581141 5.162504 2.767996 4.406655 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178640 0.000000 39 H 8.330603 4.630365 2.454503 0.000000 40 H 6.568119 6.318438 4.961569 4.306529 0.000000 41 H 4.132364 4.798674 4.301469 4.960440 2.480000 42 H 2.718257 6.914419 8.293698 10.216873 8.813551 43 H 3.393004 5.857317 7.480110 9.613332 8.997212 41 42 43 41 H 0.000000 42 H 6.461496 0.000000 43 H 6.643111 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450195 0.0570254 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507934510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2564 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2160 417. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001416 0.000000166 0.000000391 2 9 0.000001996 0.000000006 -0.000000738 3 9 0.000002099 -0.000000774 -0.000000251 4 8 -0.000000217 -0.000000584 0.000000467 5 1 -0.000000310 -0.000000087 0.000000141 6 7 0.000001146 -0.000002525 0.000001302 7 7 0.000001518 -0.000002204 0.000000805 8 7 0.000001305 -0.000001932 0.000000964 9 7 -0.000000617 0.000000611 -0.000000133 10 7 -0.000002522 0.000002867 -0.000001045 11 6 0.000002145 -0.000002558 0.000001103 12 6 0.000000379 -0.000002104 0.000001194 13 6 0.000000745 -0.000001472 0.000000810 14 6 0.000000524 -0.000000643 0.000000214 15 6 0.000001255 -0.000000424 -0.000000222 16 6 0.000001272 -0.000000322 -0.000000252 17 6 0.000002064 -0.000000113 -0.000000574 18 6 0.000002800 -0.000000145 -0.000000870 19 6 0.000002776 -0.000000493 -0.000000780 20 6 0.000002176 -0.000000479 -0.000000422 21 6 0.000000300 -0.000000167 0.000000058 22 6 -0.000000534 0.000000131 0.000000029 23 6 -0.000002093 0.000000650 0.000000312 24 6 -0.000001378 0.000000847 -0.000000086 25 6 -0.000001670 0.000001263 -0.000000254 26 6 -0.000002555 0.000001535 -0.000000100 27 6 -0.000002757 0.000001918 -0.000000349 28 6 -0.000002118 0.000002123 -0.000000661 29 6 -0.000001250 0.000001839 -0.000000803 30 6 -0.000001036 0.000001464 -0.000000598 31 6 -0.000002337 0.000002525 -0.000000885 32 1 0.000002530 -0.000002809 0.000001003 33 1 -0.000000079 -0.000001957 0.000001347 34 1 0.000000711 -0.000000244 -0.000000085 35 1 0.000003364 -0.000000045 -0.000001167 36 1 0.000000835 -0.000000151 -0.000000199 37 1 -0.000002703 0.000000830 0.000000417 38 1 -0.000003056 0.000001404 0.000000133 39 1 -0.000003433 0.000002136 -0.000000218 40 1 -0.000000744 0.000001973 -0.000001078 41 1 -0.000000364 0.000001236 -0.000000713 42 1 0.000001171 -0.000001627 0.000000670 43 1 0.000000077 -0.000001668 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000026 Search for a local minimum. Step number 26 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 8.64D-12 DEPred=-3.49D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00559 0.00655 0.00947 0.01141 Eigenvalues --- 0.01244 0.01513 0.01584 0.01668 0.01800 Eigenvalues --- 0.01809 0.01828 0.01975 0.02040 0.02045 Eigenvalues --- 0.02059 0.02119 0.02127 0.02133 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02272 0.02287 0.02384 0.02438 0.02454 Eigenvalues --- 0.02466 0.03023 0.03680 0.04512 0.05263 Eigenvalues --- 0.05528 0.06107 0.06596 0.07056 0.07490 Eigenvalues --- 0.08529 0.08565 0.09217 0.12666 0.13407 Eigenvalues --- 0.15206 0.15398 0.15858 0.15983 0.15995 Eigenvalues --- 0.16002 0.16005 0.16025 0.16034 0.16151 Eigenvalues --- 0.16354 0.17507 0.20334 0.21416 0.22095 Eigenvalues --- 0.22928 0.23158 0.23395 0.23632 0.23927 Eigenvalues --- 0.24041 0.24208 0.24677 0.24915 0.24962 Eigenvalues --- 0.25023 0.25144 0.25775 0.26083 0.26190 Eigenvalues --- 0.26645 0.30707 0.32172 0.33915 0.34102 Eigenvalues --- 0.34261 0.34657 0.34856 0.35030 0.35098 Eigenvalues --- 0.35143 0.35186 0.35282 0.35470 0.35661 Eigenvalues --- 0.35859 0.36318 0.36770 0.37726 0.39724 Eigenvalues --- 0.40354 0.41409 0.41594 0.41862 0.42314 Eigenvalues --- 0.43331 0.43820 0.44419 0.45035 0.45377 Eigenvalues --- 0.45761 0.46454 0.46677 0.46801 0.48796 Eigenvalues --- 0.48965 0.50911 0.51143 0.51588 0.52357 Eigenvalues --- 0.53089 0.54103 0.54589 0.55294 0.56102 Eigenvalues --- 0.58966 0.65727 1.22451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.43327449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44220713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 -0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 A30 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 -0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09827 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06955 0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 0.00000 0.00000 -0.93786 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03323 -0.00000 0.00000 -0.00000 -0.00000 -3.03324 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12515 0.00000 0.00000 0.00000 0.00000 -3.12515 D16 0.01662 0.00000 0.00000 0.00000 0.00000 0.01662 D17 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D18 3.02324 0.00000 0.00000 0.00000 0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 -0.00000 0.00000 -0.00000 -0.00000 -0.39137 D22 -2.47076 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 -0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 -0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20365 -0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91289 D37 -2.98750 -0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10300 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 -0.00000 -0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 -0.00000 -0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07227 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05380 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08249 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 -0.00000 0.00000 -0.00000 -0.00000 -3.08530 D80 0.05333 -0.00000 0.00000 -0.00000 -0.00000 0.05332 D81 0.06296 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 -0.00000 -0.00000 -3.08161 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.020170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357336 7.775182 2 9 0 0.039430 7.367793 1.070483 3 9 0 2.829135 10.167629 4.825042 4 8 0 2.569219 5.935563 5.052259 5 1 0 1.619661 5.752537 5.047941 6 7 0 4.946099 6.168472 1.651884 7 7 0 4.798907 8.214959 2.636019 8 7 0 4.641380 7.222426 3.555072 9 7 0 1.773037 7.738302 8.786695 10 7 0 0.082966 9.097252 16.079710 11 6 0 4.981600 7.522477 1.521256 12 6 0 4.720381 6.019765 2.946448 13 6 0 4.279634 7.531762 4.917416 14 6 0 2.760045 7.335108 5.157100 15 6 0 1.972657 8.099982 4.047888 16 6 0 1.291105 7.382836 3.062786 17 6 0 0.697458 8.074063 2.015408 18 6 0 0.724725 9.467959 1.939672 19 6 0 1.427034 10.159878 2.905617 20 6 0 2.046186 9.487041 3.924933 21 6 0 2.370568 7.854597 6.483725 22 6 0 2.086556 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416026 24 6 0 1.626316 6.854185 9.786531 25 6 0 1.295653 7.315226 11.137512 26 6 0 1.202239 6.420529 12.213914 27 6 0 0.890267 6.872912 13.484827 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145099 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345305 8.711355 15.008024 32 1 0 5.156630 8.018912 0.576601 33 1 0 4.611104 5.090769 3.486679 34 1 0 1.257346 6.300167 3.066568 35 1 0 0.163322 9.958227 1.145485 36 1 0 2.317651 8.932548 6.595289 37 1 0 1.725711 4.634319 10.041641 38 1 0 1.378648 5.360148 12.066287 39 1 0 0.820880 6.176314 14.312919 40 1 0 0.583228 10.202000 12.801773 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565240 8.563831 5.111607 43 1 0 4.819272 6.868627 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318401 0.000000 3 F 5.680589 5.451444 0.000000 4 O 2.811305 4.930076 4.246123 0.000000 5 H 2.811284 4.574533 4.583181 0.967045 0.000000 6 N 6.769585 5.084467 5.526638 4.155280 4.771938 7 N 6.438766 5.081458 3.533376 4.000671 4.689189 8 N 5.231346 5.231850 3.683921 2.862068 3.676957 9 N 2.618086 7.917234 4.765676 4.222533 4.236162 10 N 9.345165 15.108600 11.634203 11.738075 11.629638 11 C 7.188320 4.965095 4.748150 4.561344 5.183900 12 C 5.498216 5.219935 4.930588 3.011483 3.755283 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332758 4.909506 2.852755 1.416380 1.953694 15 C 4.632072 3.624694 2.369111 2.459544 2.575890 16 C 5.204998 2.352910 3.636778 2.772395 2.589722 17 C 6.537667 1.350815 4.101354 4.159222 3.928893 18 C 7.283956 2.373988 3.639154 5.056498 4.926115 19 C 6.880242 3.617858 2.377003 4.874166 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913913 2.882989 2.402343 2.654052 22 C 1.786531 6.872447 4.194705 2.881178 2.963307 23 C 1.689117 8.729855 6.617359 4.450071 4.378631 24 C 2.566713 8.874203 6.086218 4.913885 4.864967 25 C 3.989142 10.145242 7.094719 6.368340 6.295225 26 C 4.666962 11.243908 8.442924 7.307060 7.209134 27 C 6.045628 12.453304 9.466058 8.649030 8.542149 28 C 6.761898 12.676988 9.337670 9.151840 9.055059 29 C 6.320024 11.718829 8.141144 8.427841 8.352430 30 C 5.016387 10.429677 6.934190 7.046037 6.985285 31 C 8.180107 14.005490 10.582215 10.572042 10.468135 32 H 8.233402 5.182047 5.299384 5.573738 6.135103 33 H 4.938930 5.650049 5.544469 2.708138 3.438634 34 H 4.889124 2.570505 4.529902 2.407678 2.087346 35 H 8.316919 2.594479 4.548577 6.101889 5.919283 36 H 3.767547 6.177558 2.218291 3.380259 3.604712 37 H 2.421192 9.528751 7.684267 5.224814 5.118466 38 H 4.364520 11.257523 8.812003 7.137587 7.033437 39 H 6.726703 13.318873 10.487301 9.427326 9.308998 40 H 7.160564 12.081043 8.286948 9.066511 8.999657 41 H 4.978881 9.735251 6.004449 6.624206 6.588888 42 H 4.804755 6.184185 2.380829 3.300820 4.072329 43 H 3.743269 6.602612 3.929571 2.496234 3.433036 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504514 14.274150 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441020 12 C 1.322482 2.218424 1.350207 6.763778 14.263909 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359605 2.473583 3.782949 11.383115 15 C 4.279360 3.161374 2.852202 4.756779 12.220074 16 C 4.101745 3.630321 3.390047 5.755149 13.184806 17 C 4.670587 4.150530 4.318608 6.864395 14.114853 18 C 5.365579 4.319012 4.795010 7.139495 14.159447 19 C 5.466899 3.901912 4.402549 6.369523 13.285045 20 C 4.958745 3.294991 3.464146 5.173918 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942848 22 C 6.694188 5.781909 4.807701 1.344238 8.905841 23 C 8.400595 7.888290 6.731331 2.312875 7.760272 24 C 8.812698 7.940205 6.932336 1.342707 6.856922 25 C 10.228291 9.238923 8.288298 2.435822 5.391803 26 C 11.208768 10.387111 9.351271 3.715934 4.833425 27 C 12.528550 11.609272 10.620407 4.858048 3.511814 28 C 12.954670 11.812742 10.945535 5.063486 2.593500 29 C 12.122592 10.821662 10.057998 4.218178 3.513887 30 C 10.756247 9.504167 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884430 16.347822 33 H 2.154098 3.243371 2.132969 6.569187 13.969265 34 H 3.952920 4.049006 3.541311 5.920644 13.362063 35 H 6.123206 5.171975 5.774402 8.118333 14.959238 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116608 8.781159 7.568025 3.348408 7.686003 38 H 11.038110 10.429673 9.303455 4.070243 5.634918 39 H 13.316129 12.503230 11.463936 5.821130 3.492556 40 H 12.634240 11.183150 10.528434 4.858632 3.495083 41 H 10.178151 8.778425 8.096018 2.472834 5.653979 42 H 4.225219 2.510946 2.056201 4.688728 11.860632 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264947 3.234196 1.550894 0.000000 15 C 3.971287 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692077 3.520388 2.558557 1.396151 17 C 4.347678 4.612037 4.641953 3.830216 2.399537 18 C 4.699038 5.372980 5.025256 4.363878 2.805935 19 C 4.637593 5.290400 4.369400 3.850380 2.417780 20 C 4.272450 4.486731 3.129925 2.580436 1.394438 21 C 5.617285 4.626074 2.490397 1.476988 2.480292 22 C 6.768251 5.485242 3.508223 2.567696 3.708393 23 C 8.743465 7.113664 5.516388 4.729522 5.961322 24 C 8.945351 7.553557 5.586366 4.790434 5.882515 25 C 10.300560 8.972208 6.902219 6.157123 7.164980 26 C 11.394331 9.920880 7.996504 7.284355 8.372460 27 C 12.660489 11.245225 9.237014 8.547557 9.577739 28 C 12.942743 11.707150 9.525414 8.844319 9.743127 29 C 11.996417 10.921216 8.632261 7.946893 8.731967 30 C 10.656280 9.554747 7.294078 6.573824 7.396123 31 C 14.310890 13.109827 10.894529 10.235513 11.097145 32 H 1.081415 3.130987 4.455235 5.214613 4.711061 33 H 3.148549 1.080197 2.848742 3.354666 4.041253 34 H 4.213324 3.476445 3.751891 2.774803 2.171173 35 H 5.412013 6.286632 6.087628 5.451310 3.892391 36 H 5.901757 5.250853 2.937148 2.194520 2.702118 37 H 9.567613 7.824914 6.416804 5.676517 6.927978 38 H 11.351414 9.735180 8.014860 7.317484 8.494366 39 H 13.518519 12.017790 10.103251 9.430385 10.507042 40 H 12.400628 11.477567 9.108055 8.449771 9.109308 41 H 9.967997 9.032487 6.689920 5.971742 6.660440 42 H 3.761434 3.344286 1.088323 2.184161 2.840447 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784805 2.382304 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776329 5.095111 4.359752 3.052461 22 C 4.639454 5.856513 6.295954 5.645533 4.385851 23 C 6.642709 7.909362 8.526889 8.007702 6.782560 24 C 6.752820 7.920936 8.319728 7.636380 6.439453 25 C 8.075010 9.173137 9.463640 8.710534 7.569768 26 C 9.202014 10.344007 10.727297 10.033826 8.878229 27 C 10.442204 11.533755 11.834369 11.091076 9.978046 28 C 10.691972 11.687694 11.826157 10.991868 9.952280 29 C 9.744247 10.670132 10.696733 9.801564 8.808061 30 C 8.406716 9.377351 9.465033 8.595662 7.547601 31 C 12.056044 13.013002 13.095734 12.236692 11.239644 32 H 4.639827 4.685875 4.857930 4.890597 4.800166 33 H 4.056557 5.136275 6.054500 6.014300 5.108629 34 H 1.083201 2.136613 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513164 8.792585 9.487252 9.030163 7.814457 38 H 9.228323 10.433097 10.947605 10.342032 9.151967 39 H 11.324411 12.443691 12.803961 12.098047 10.971442 40 H 10.163495 10.994854 10.887794 9.932154 9.024949 41 H 7.731905 8.627433 8.604011 7.673122 6.670335 42 H 4.038858 4.978560 5.062427 4.154767 2.933623 43 H 4.374894 5.592621 6.074967 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533243 7.740267 9.779574 9.931894 11.266551 33 H 4.651993 5.262608 6.572849 7.190739 8.629929 34 H 3.915671 4.709713 6.421580 6.752850 8.134615 35 H 6.147683 7.326310 9.532144 9.297478 10.397511 36 H 1.085000 2.084954 4.462258 3.870602 4.928691 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155638 6.872084 5.038914 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809268 5.953800 5.780578 6.968554 43 H 2.784384 3.413960 5.049081 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643221 13.874240 12.881842 11.556102 33 H 9.463258 10.815897 11.394923 10.719897 9.354730 34 H 9.148304 10.440446 10.827152 9.991555 8.635996 35 H 11.666395 12.739976 12.683187 11.530056 10.339435 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191037 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145323 9.299218 9.439637 8.449034 7.165468 43 H 7.553410 8.811306 9.209353 8.435112 7.114036 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808086 4.164154 0.000000 34 H 12.216547 4.935427 3.589824 0.000000 35 H 13.919691 5.386808 6.996864 4.274207 0.000000 36 H 8.643679 6.717079 5.448179 4.528305 5.949245 37 H 6.572115 10.621378 7.176445 7.186520 10.484591 38 H 4.577357 12.383661 9.172296 9.049491 11.911476 39 H 2.671287 14.521719 11.521791 11.255499 13.715559 40 H 2.673234 13.233923 11.363074 10.509660 11.666395 41 H 4.593534 10.819578 8.944427 8.074454 9.456691 42 H 10.759586 4.605753 3.834665 4.499836 6.086981 43 H 10.581141 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178640 0.000000 39 H 8.330603 4.630365 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718257 6.914422 8.293704 10.216879 8.813550 43 H 3.393002 5.857318 7.480114 9.613334 8.997208 41 42 43 41 H 0.000000 42 H 6.461495 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507932628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2153 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3231 1111. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001595 0.000000166 0.000000542 2 9 0.000001996 -0.000000009 -0.000000732 3 9 0.000002171 -0.000000701 -0.000000219 4 8 -0.000000153 -0.000000575 0.000000468 5 1 -0.000000326 -0.000000050 0.000000171 6 7 0.000001163 -0.000002465 0.000001267 7 7 0.000002225 -0.000002240 0.000000855 8 7 0.000000773 -0.000001971 0.000000955 9 7 -0.000000611 0.000000503 -0.000000095 10 7 -0.000002521 0.000002868 -0.000001044 11 6 0.000001690 -0.000002501 0.000000976 12 6 0.000000800 -0.000002134 0.000001265 13 6 0.000000629 -0.000001542 0.000000757 14 6 0.000000449 -0.000000658 0.000000257 15 6 0.000001399 -0.000000567 -0.000000051 16 6 0.000001278 -0.000000252 -0.000000344 17 6 0.000002005 -0.000000171 -0.000000654 18 6 0.000002769 -0.000000329 -0.000000923 19 6 0.000002848 -0.000000089 -0.000000770 20 6 0.000002034 -0.000000567 -0.000000387 21 6 0.000000301 -0.000000223 0.000000016 22 6 -0.000000459 0.000000152 0.000000086 23 6 -0.000001922 0.000000729 0.000000181 24 6 -0.000001492 0.000000835 -0.000000047 25 6 -0.000001674 0.000001265 -0.000000293 26 6 -0.000002534 0.000001546 -0.000000176 27 6 -0.000002768 0.000001964 -0.000000326 28 6 -0.000002109 0.000002073 -0.000000685 29 6 -0.000001242 0.000001852 -0.000000812 30 6 -0.000001021 0.000001385 -0.000000617 31 6 -0.000002345 0.000002529 -0.000000853 32 1 0.000002520 -0.000002805 0.000000991 33 1 -0.000000097 -0.000001967 0.000001391 34 1 0.000000699 -0.000000280 -0.000000078 35 1 0.000003330 -0.000000034 -0.000001202 36 1 0.000000819 -0.000000103 -0.000000203 37 1 -0.000002699 0.000000880 0.000000364 38 1 -0.000003057 0.000001420 0.000000159 39 1 -0.000003435 0.000002131 -0.000000202 40 1 -0.000000751 0.000001982 -0.000001069 41 1 -0.000000369 0.000001247 -0.000000712 42 1 0.000001172 -0.000001613 0.000000689 43 1 0.000000112 -0.000001681 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000035 Search for a local minimum. Step number 27 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= 3.64D-12 DEPred=-2.02D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00558 0.00643 0.00949 0.01142 Eigenvalues --- 0.01246 0.01517 0.01584 0.01662 0.01800 Eigenvalues --- 0.01808 0.01828 0.01975 0.02040 0.02046 Eigenvalues --- 0.02059 0.02120 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02287 0.02383 0.02438 0.02455 Eigenvalues --- 0.02467 0.03105 0.03654 0.04507 0.05271 Eigenvalues --- 0.05529 0.06094 0.06594 0.07055 0.07491 Eigenvalues --- 0.08527 0.08564 0.09225 0.12683 0.13368 Eigenvalues --- 0.15222 0.15389 0.15856 0.15982 0.15996 Eigenvalues --- 0.16002 0.16005 0.16027 0.16033 0.16153 Eigenvalues --- 0.16374 0.17490 0.20335 0.21395 0.22096 Eigenvalues --- 0.22944 0.23187 0.23404 0.23636 0.23920 Eigenvalues --- 0.24044 0.24209 0.24675 0.24911 0.24963 Eigenvalues --- 0.25025 0.25141 0.25787 0.26083 0.26188 Eigenvalues --- 0.26647 0.30699 0.32181 0.33859 0.34097 Eigenvalues --- 0.34268 0.34652 0.34856 0.35030 0.35100 Eigenvalues --- 0.35144 0.35186 0.35282 0.35477 0.35662 Eigenvalues --- 0.35843 0.36323 0.36806 0.37729 0.39699 Eigenvalues --- 0.40395 0.41400 0.41604 0.41843 0.42315 Eigenvalues --- 0.43330 0.43840 0.44389 0.45051 0.45376 Eigenvalues --- 0.45764 0.46461 0.46677 0.46787 0.48847 Eigenvalues --- 0.48982 0.50909 0.51159 0.51515 0.52330 Eigenvalues --- 0.53097 0.54093 0.54593 0.55242 0.56108 Eigenvalues --- 0.58991 0.65735 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.62987651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44152977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 -0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 -0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A26 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 -0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 -0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 -0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98626 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00000 0.00000 -0.91288 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37496 -0.00000 0.00000 0.00000 0.00000 2.37496 D50 -0.79211 -0.00000 0.00000 0.00000 0.00000 -0.79211 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 -0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 0.00000 0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05380 -0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 -0.00000 -0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.920628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175797 5.357335 7.775183 2 9 0 0.039435 7.367791 1.070480 3 9 0 2.829133 10.167629 4.825043 4 8 0 2.569217 5.935562 5.052259 5 1 0 1.619660 5.752537 5.047942 6 7 0 4.946097 6.168476 1.651882 7 7 0 4.798910 8.214961 2.636022 8 7 0 4.641379 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082969 9.097253 16.079711 11 6 0 4.981599 7.522482 1.521257 12 6 0 4.720380 6.019767 2.946446 13 6 0 4.279633 7.531760 4.917417 14 6 0 2.760044 7.335106 5.157101 15 6 0 1.972657 8.099981 4.047888 16 6 0 1.291107 7.382835 3.062785 17 6 0 0.697460 8.074062 2.015406 18 6 0 0.724727 9.467958 1.939670 19 6 0 1.427034 10.159877 2.905616 20 6 0 2.046185 9.487040 3.924933 21 6 0 2.370567 7.854596 6.483725 22 6 0 2.086555 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416027 24 6 0 1.626315 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202239 6.420529 12.213914 27 6 0 0.890268 6.872912 13.484828 28 6 0 0.665237 8.241066 13.701865 29 6 0 0.757381 9.145100 12.631482 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345307 8.711356 15.008025 32 1 0 5.156629 8.018918 0.576603 33 1 0 4.611101 5.090769 3.486675 34 1 0 1.257348 6.300166 3.066566 35 1 0 0.163324 9.958225 1.145482 36 1 0 2.317649 8.932547 6.595289 37 1 0 1.725711 4.634319 10.041642 38 1 0 1.378649 5.360149 12.066288 39 1 0 0.820882 6.176315 14.312920 40 1 0 0.583228 10.202001 12.801773 41 1 0 1.143740 9.372168 10.532940 42 1 0 4.565240 8.563829 5.111609 43 1 0 4.819271 6.868623 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811305 4.930075 4.246124 0.000000 5 H 2.811283 4.574534 4.583181 0.967045 0.000000 6 N 6.769587 5.084459 5.526636 4.155282 4.771940 7 N 6.438767 5.081459 3.533376 4.000674 4.689193 8 N 5.231347 5.231847 3.683921 2.862070 3.676959 9 N 2.618086 7.917236 4.765675 4.222533 4.236161 10 N 9.345165 15.108605 11.634202 11.738075 11.629637 11 C 7.188321 4.965090 4.748148 4.561345 5.183902 12 C 5.498219 5.219930 4.930588 3.011485 3.755285 13 C 4.161859 5.727573 3.010031 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416380 1.953694 15 C 4.632073 3.624694 2.369111 2.459543 2.575890 16 C 5.204999 2.352910 3.636778 2.772395 2.589724 17 C 6.537668 1.350815 4.101354 4.159222 3.928894 18 C 7.283957 2.373988 3.639154 5.056498 4.926116 19 C 6.880242 3.617858 2.377003 4.874166 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913914 2.882989 2.402343 2.654052 22 C 1.786531 6.872449 4.194705 2.881178 2.963306 23 C 1.689117 8.729857 6.617359 4.450070 4.378630 24 C 2.566713 8.874206 6.086218 4.913885 4.864967 25 C 3.989142 10.145245 7.094719 6.368340 6.295224 26 C 4.666962 11.243912 8.442923 7.307060 7.209134 27 C 6.045627 12.453307 9.466057 8.649030 8.542149 28 C 6.761898 12.676992 9.337669 9.151840 9.055059 29 C 6.320024 11.718832 8.141143 8.427841 8.352430 30 C 5.016387 10.429680 6.934189 7.046037 6.985284 31 C 8.180107 14.005495 10.582214 10.572042 10.468134 32 H 8.233404 5.182042 5.299381 5.573740 6.135105 33 H 4.938933 5.650041 5.544469 2.708139 3.438635 34 H 4.889126 2.570505 4.529902 2.407678 2.087348 35 H 8.316920 2.594479 4.548577 6.101889 5.919284 36 H 3.767547 6.177559 2.218290 3.380259 3.604711 37 H 2.421191 9.528753 7.684267 5.224813 5.118466 38 H 4.364520 11.257527 8.812003 7.137587 7.033437 39 H 6.726703 13.318877 10.487300 9.427326 9.308998 40 H 7.160564 12.081046 8.286947 9.066511 8.999656 41 H 4.978881 9.735254 6.004448 6.624206 6.588887 42 H 4.804754 6.184185 2.380832 3.300820 4.072329 43 H 3.743268 6.602610 3.929574 2.496233 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871237 5.988605 0.000000 10 N 15.504515 14.274148 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945315 15.441018 12 C 1.322482 2.218424 1.350207 6.763779 14.263910 13 C 3.600894 2.437453 1.443097 4.614867 12.027450 14 C 4.292599 3.359607 2.473583 3.782949 11.383115 15 C 4.279357 3.161375 2.852200 4.756780 12.220075 16 C 4.101739 3.630323 3.390045 5.755151 13.184809 17 C 4.670580 4.150531 4.318605 6.864397 14.114857 18 C 5.365572 4.319014 4.795008 7.139497 14.159450 19 C 5.466894 3.901914 4.402548 6.369524 13.285047 20 C 4.958741 3.294992 3.464146 5.173919 12.318473 21 C 5.729141 4.564158 3.759419 2.382066 9.942848 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888290 6.731331 2.312875 7.760272 24 C 8.812699 7.940205 6.932336 1.342707 6.856922 25 C 10.228292 9.238922 8.288298 2.435822 5.391803 26 C 11.208770 10.387110 9.351270 3.715934 4.833425 27 C 12.528551 11.609271 10.620407 4.858048 3.511814 28 C 12.954670 11.812740 10.945535 5.063486 2.593500 29 C 12.122592 10.821661 10.057998 4.218177 3.513887 30 C 10.756247 9.504165 8.711428 2.834586 4.834189 31 C 14.353398 13.158551 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884428 16.347819 33 H 2.154098 3.243371 2.132969 6.569189 13.969267 34 H 3.952915 4.049008 3.541309 5.920646 13.362066 35 H 6.123198 5.171976 5.774400 8.118335 14.959241 36 H 6.243885 4.727302 4.191318 2.554425 9.745521 37 H 9.116610 8.781159 7.568025 3.348408 7.686004 38 H 11.038112 10.429672 9.303455 4.070243 5.634917 39 H 13.316130 12.503229 11.463935 5.821130 3.492556 40 H 12.634239 11.183148 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096018 2.472834 5.653979 42 H 4.225219 2.510945 2.056201 4.688726 11.860630 43 H 4.009758 3.253670 2.080957 4.494847 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971284 3.618072 2.530038 1.560565 0.000000 16 C 4.001941 3.692073 3.520387 2.558557 1.396151 17 C 4.347673 4.612033 4.641952 3.830216 2.399537 18 C 4.699032 5.372975 5.025256 4.363878 2.805935 19 C 4.637589 5.290398 4.369401 3.850381 2.417781 20 C 4.272446 4.486729 3.129926 2.580437 1.394439 21 C 5.617284 4.626074 2.490397 1.476988 2.480292 22 C 6.768251 5.485244 3.508222 2.567696 3.708394 23 C 8.743466 7.113666 5.516386 4.729521 5.961322 24 C 8.945351 7.553559 5.586365 4.790434 5.882516 25 C 10.300559 8.972209 6.902218 6.157123 7.164981 26 C 11.394331 9.920882 7.996503 7.284355 8.372460 27 C 12.660488 11.245226 9.237013 8.547557 9.577740 28 C 12.942741 11.707152 9.525413 8.844319 9.743128 29 C 11.996416 10.921217 8.632260 7.946893 8.731967 30 C 10.656279 9.554748 7.294077 6.573824 7.396124 31 C 14.310888 13.109828 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214612 4.711058 33 H 3.148549 1.080197 2.848742 3.354666 4.041250 34 H 4.213321 3.476441 3.751890 2.774803 2.171173 35 H 5.412007 6.286627 6.087629 5.451311 3.892392 36 H 5.901755 5.250853 2.937148 2.194520 2.702118 37 H 9.567614 7.824916 6.416803 5.676516 6.927978 38 H 11.351414 9.735182 8.014858 7.317484 8.494367 39 H 13.518519 12.017791 10.103250 9.430385 10.507043 40 H 12.400626 11.477568 9.108055 8.449771 9.109309 41 H 9.967995 9.032488 6.689920 5.971743 6.660441 42 H 3.761434 3.344286 1.088324 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776330 5.095112 4.359753 3.052461 22 C 4.639455 5.856515 6.295955 5.645533 4.385852 23 C 6.642711 7.909364 8.526890 8.007702 6.782560 24 C 6.752822 7.920938 8.319730 7.636381 6.439453 25 C 8.075012 9.173140 9.463642 8.710535 7.569768 26 C 9.202016 10.344010 10.727299 10.033827 8.878229 27 C 10.442207 11.533758 11.834371 11.091077 9.978047 28 C 10.691974 11.687697 11.826159 10.991869 9.952280 29 C 9.744250 10.670135 10.696735 9.801565 8.808061 30 C 8.406719 9.377353 9.465035 8.595664 7.547601 31 C 12.056047 13.013005 13.095736 12.236693 11.239645 32 H 4.639824 4.685870 4.857924 4.890592 4.800162 33 H 4.056551 5.136268 6.054495 6.014297 5.108626 34 H 1.083201 2.136613 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933289 4.949632 3.989138 2.740795 37 H 7.513166 8.792587 9.487253 9.030164 7.814457 38 H 9.228325 10.433100 10.947607 10.342033 9.151967 39 H 11.324413 12.443694 12.803963 12.098048 10.971442 40 H 10.163498 10.994857 10.887797 9.932155 9.024949 41 H 7.731907 8.627435 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062429 4.154770 2.933625 43 H 4.374892 5.592620 6.074967 5.439538 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533241 7.740266 9.779575 9.931894 11.266550 33 H 4.651993 5.262610 6.572852 7.190742 8.629931 34 H 3.915672 4.709714 6.421582 6.752852 8.134617 35 H 6.147683 7.326312 9.532146 9.297480 10.397513 36 H 1.085000 2.084954 4.462258 3.870602 4.928691 37 H 4.841982 3.495306 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155638 6.872083 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809266 5.953797 5.780575 6.968552 43 H 2.784385 3.413960 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394316 13.643220 13.874238 12.881839 11.556100 33 H 9.463260 10.815900 11.394925 10.719899 9.354732 34 H 9.148306 10.440449 10.827155 9.991558 8.635999 35 H 11.666397 12.739979 12.683190 11.530059 10.339437 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145320 9.299215 9.439634 8.449032 7.165466 43 H 7.553409 8.811305 9.209353 8.435113 7.114036 31 32 33 34 35 31 C 0.000000 32 H 15.228074 0.000000 33 H 12.808089 4.164154 0.000000 34 H 12.216550 4.935425 3.589818 0.000000 35 H 13.919694 5.386801 6.996859 4.274207 0.000000 36 H 8.643679 6.717076 5.448180 4.528306 5.949245 37 H 6.572115 10.621378 7.176448 7.186522 10.484592 38 H 4.577357 12.383661 9.172299 9.049494 11.911478 39 H 2.671287 14.521718 11.521794 11.255502 13.715562 40 H 2.673234 13.233920 11.363076 10.509663 11.666398 41 H 4.593534 10.819576 8.944429 8.074457 9.456693 42 H 10.759584 4.605753 3.834665 4.499835 6.086983 43 H 10.581141 5.162504 2.767996 4.406655 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718257 6.914419 8.293701 10.216876 8.813549 43 H 3.393004 5.857316 7.480113 9.613334 8.997209 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643107 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450195 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4508099148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1958. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3215 985. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001412 0.000000166 0.000000329 2 9 0.000002009 0.000000032 -0.000000715 3 9 0.000002066 -0.000000830 -0.000000313 4 8 -0.000000226 -0.000000570 0.000000449 5 1 -0.000000300 -0.000000080 0.000000144 6 7 0.000001136 -0.000002488 0.000001258 7 7 0.000001555 -0.000002245 0.000000831 8 7 0.000001274 -0.000001932 0.000000985 9 7 -0.000000591 0.000000668 -0.000000238 10 7 -0.000002523 0.000002867 -0.000001046 11 6 0.000002136 -0.000002563 0.000001065 12 6 0.000000408 -0.000002088 0.000001243 13 6 0.000000739 -0.000001496 0.000000782 14 6 0.000000540 -0.000000642 0.000000243 15 6 0.000001228 -0.000000332 -0.000000279 16 6 0.000001288 -0.000000295 -0.000000221 17 6 0.000002055 -0.000000118 -0.000000590 18 6 0.000002856 -0.000000036 -0.000000819 19 6 0.000002767 -0.000000775 -0.000000770 20 6 0.000002151 -0.000000393 -0.000000406 21 6 0.000000300 -0.000000153 0.000000012 22 6 -0.000000546 0.000000175 0.000000023 23 6 -0.000002098 0.000000615 0.000000360 24 6 -0.000001379 0.000000810 -0.000000037 25 6 -0.000001684 0.000001293 -0.000000240 26 6 -0.000002556 0.000001523 -0.000000066 27 6 -0.000002762 0.000001930 -0.000000321 28 6 -0.000002121 0.000002123 -0.000000655 29 6 -0.000001252 0.000001835 -0.000000799 30 6 -0.000001045 0.000001479 -0.000000597 31 6 -0.000002332 0.000002521 -0.000000887 32 1 0.000002530 -0.000002810 0.000001006 33 1 -0.000000075 -0.000001969 0.000001354 34 1 0.000000716 -0.000000242 -0.000000084 35 1 0.000003369 -0.000000055 -0.000001155 36 1 0.000000835 -0.000000158 -0.000000197 37 1 -0.000002713 0.000000777 0.000000462 38 1 -0.000003048 0.000001384 0.000000128 39 1 -0.000003434 0.000002139 -0.000000222 40 1 -0.000000744 0.000001969 -0.000001079 41 1 -0.000000362 0.000001237 -0.000000719 42 1 0.000001168 -0.000001619 0.000000682 43 1 0.000000075 -0.000001652 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000039 Search for a local minimum. Step number 28 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= 1.77D-11 DEPred=-1.92D-12 R=-9.23D+00 Trust test=-9.23D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00556 0.00648 0.00950 0.01142 Eigenvalues --- 0.01245 0.01516 0.01583 0.01669 0.01800 Eigenvalues --- 0.01808 0.01828 0.01977 0.02040 0.02045 Eigenvalues --- 0.02059 0.02119 0.02127 0.02135 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02272 0.02287 0.02383 0.02439 0.02454 Eigenvalues --- 0.02466 0.03076 0.03657 0.04507 0.05275 Eigenvalues --- 0.05529 0.06098 0.06590 0.07069 0.07485 Eigenvalues --- 0.08529 0.08566 0.09214 0.12669 0.13418 Eigenvalues --- 0.15194 0.15384 0.15859 0.15983 0.15995 Eigenvalues --- 0.16002 0.16005 0.16027 0.16034 0.16155 Eigenvalues --- 0.16366 0.17508 0.20334 0.21389 0.22097 Eigenvalues --- 0.22933 0.23176 0.23381 0.23628 0.23927 Eigenvalues --- 0.24042 0.24208 0.24674 0.24908 0.24962 Eigenvalues --- 0.25026 0.25139 0.25807 0.26085 0.26205 Eigenvalues --- 0.26653 0.30703 0.32173 0.33845 0.34103 Eigenvalues --- 0.34262 0.34657 0.34856 0.35030 0.35101 Eigenvalues --- 0.35144 0.35186 0.35283 0.35474 0.35664 Eigenvalues --- 0.35848 0.36306 0.36811 0.37745 0.39686 Eigenvalues --- 0.40387 0.41393 0.41600 0.41856 0.42317 Eigenvalues --- 0.43316 0.43857 0.44401 0.45038 0.45383 Eigenvalues --- 0.45777 0.46464 0.46679 0.46822 0.48813 Eigenvalues --- 0.48991 0.50914 0.51145 0.51563 0.52321 Eigenvalues --- 0.53095 0.54095 0.54590 0.55242 0.56116 Eigenvalues --- 0.58973 0.65755 1.22436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.73509375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44337245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 -0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60792 0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 0.00000 0.00000 1.93113 A26 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 A30 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 -0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 -0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09827 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09028 A68 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06955 0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 0.00000 0.00000 -0.93786 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03323 -0.00000 0.00000 -0.00000 -0.00000 -3.03324 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12515 0.00000 0.00000 0.00000 0.00000 -3.12515 D16 0.01662 0.00000 0.00000 0.00000 0.00000 0.01662 D17 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D18 3.02324 0.00000 0.00000 0.00000 0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 -0.00000 0.00000 -0.00000 -0.00000 -0.39137 D22 -2.47076 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 -0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 -0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20365 -0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91288 -0.00000 0.00000 -0.00000 -0.00000 -0.91289 D37 -2.98750 -0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10300 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 -0.00000 -0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 -0.00000 -0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07227 D69 3.05379 -0.00000 0.00000 0.00000 0.00000 3.05379 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 -0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08249 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 -0.00000 0.00000 -0.00000 -0.00000 -3.08530 D80 0.05332 -0.00000 0.00000 -0.00000 -0.00000 0.05332 D81 0.06295 0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.865797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357336 7.775182 2 9 0 0.039430 7.367793 1.070483 3 9 0 2.829134 10.167629 4.825042 4 8 0 2.569219 5.935563 5.052259 5 1 0 1.619661 5.752537 5.047941 6 7 0 4.946100 6.168473 1.651884 7 7 0 4.798907 8.214959 2.636019 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773037 7.738301 8.786695 10 7 0 0.082967 9.097252 16.079710 11 6 0 4.981600 7.522478 1.521257 12 6 0 4.720381 6.019766 2.946448 13 6 0 4.279634 7.531762 4.917416 14 6 0 2.760045 7.335107 5.157100 15 6 0 1.972657 8.099982 4.047888 16 6 0 1.291105 7.382836 3.062786 17 6 0 0.697458 8.074063 2.015408 18 6 0 0.724725 9.467959 1.939672 19 6 0 1.427034 10.159877 2.905616 20 6 0 2.046186 9.487041 3.924933 21 6 0 2.370568 7.854597 6.483725 22 6 0 2.086556 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416026 24 6 0 1.626316 6.854185 9.786531 25 6 0 1.295653 7.315226 11.137512 26 6 0 1.202239 6.420529 12.213914 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757381 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711355 15.008024 32 1 0 5.156630 8.018913 0.576601 33 1 0 4.611105 5.090769 3.486679 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163322 9.958227 1.145485 36 1 0 2.317650 8.932548 6.595289 37 1 0 1.725711 4.634319 10.041641 38 1 0 1.378647 5.360148 12.066287 39 1 0 0.820880 6.176314 14.312919 40 1 0 0.583228 10.202001 12.801773 41 1 0 1.143742 9.372168 10.532940 42 1 0 4.565240 8.563831 5.111607 43 1 0 4.819272 6.868627 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318401 0.000000 3 F 5.680589 5.451444 0.000000 4 O 2.811306 4.930076 4.246123 0.000000 5 H 2.811284 4.574533 4.583181 0.967045 0.000000 6 N 6.769585 5.084466 5.526638 4.155280 4.771938 7 N 6.438766 5.081458 3.533376 4.000671 4.689189 8 N 5.231346 5.231850 3.683921 2.862069 3.676958 9 N 2.618086 7.917234 4.765676 4.222533 4.236161 10 N 9.345165 15.108601 11.634204 11.738075 11.629638 11 C 7.188320 4.965095 4.748150 4.561344 5.183901 12 C 5.498217 5.219935 4.930588 3.011483 3.755283 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332758 4.909506 2.852755 1.416380 1.953694 15 C 4.632073 3.624694 2.369111 2.459544 2.575890 16 C 5.204999 2.352910 3.636778 2.772395 2.589723 17 C 6.537668 1.350815 4.101354 4.159222 3.928893 18 C 7.283957 2.373988 3.639154 5.056498 4.926115 19 C 6.880242 3.617858 2.377003 4.874166 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913913 2.882990 2.402343 2.654052 22 C 1.786531 6.872447 4.194705 2.881178 2.963307 23 C 1.689117 8.729855 6.617360 4.450071 4.378631 24 C 2.566713 8.874204 6.086218 4.913885 4.864967 25 C 3.989142 10.145242 7.094720 6.368340 6.295225 26 C 4.666962 11.243909 8.442925 7.307061 7.209134 27 C 6.045628 12.453304 9.466058 8.649030 8.542149 28 C 6.761898 12.676989 9.337670 9.151840 9.055059 29 C 6.320024 11.718829 8.141144 8.427841 8.352430 30 C 5.016387 10.429677 6.934190 7.046038 6.985285 31 C 8.180108 14.005491 10.582215 10.572043 10.468135 32 H 8.233403 5.182047 5.299384 5.573738 6.135103 33 H 4.938930 5.650048 5.544469 2.708139 3.438635 34 H 4.889125 2.570505 4.529902 2.407678 2.087346 35 H 8.316920 2.594479 4.548577 6.101889 5.919284 36 H 3.767547 6.177558 2.218291 3.380259 3.604711 37 H 2.421192 9.528751 7.684268 5.224814 5.118466 38 H 4.364521 11.257524 8.812004 7.137588 7.033437 39 H 6.726703 13.318873 10.487301 9.427326 9.308998 40 H 7.160564 12.081043 8.286948 9.066511 8.999657 41 H 4.978881 9.735252 6.004449 6.624206 6.588888 42 H 4.804755 6.184185 2.380829 3.300820 4.072329 43 H 3.743269 6.602612 3.929571 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504514 14.274150 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441020 12 C 1.322482 2.218424 1.350207 6.763778 14.263909 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359606 2.473583 3.782949 11.383115 15 C 4.279360 3.161374 2.852202 4.756779 12.220074 16 C 4.101744 3.630322 3.390047 5.755149 13.184807 17 C 4.670587 4.150530 4.318608 6.864396 14.114854 18 C 5.365579 4.319013 4.795010 7.139496 14.159448 19 C 5.466899 3.901912 4.402548 6.369524 13.285045 20 C 4.958744 3.294991 3.464146 5.173918 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942848 22 C 6.694188 5.781909 4.807701 1.344238 8.905841 23 C 8.400595 7.888290 6.731332 2.312875 7.760272 24 C 8.812698 7.940205 6.932336 1.342707 6.856922 25 C 10.228291 9.238923 8.288298 2.435822 5.391803 26 C 11.208769 10.387111 9.351271 3.715934 4.833425 27 C 12.528550 11.609272 10.620407 4.858048 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122592 10.821662 10.057998 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347821 33 H 2.154098 3.243371 2.132969 6.569188 13.969265 34 H 3.952920 4.049007 3.541311 5.920644 13.362063 35 H 6.123205 5.171975 5.774402 8.118334 14.959239 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116609 8.781159 7.568025 3.348408 7.686004 38 H 11.038111 10.429673 9.303455 4.070243 5.634918 39 H 13.316129 12.503230 11.463936 5.821130 3.492556 40 H 12.634239 11.183149 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096018 2.472834 5.653979 42 H 4.225219 2.510946 2.056201 4.688728 11.860632 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692077 3.520388 2.558557 1.396151 17 C 4.347678 4.612037 4.641953 3.830216 2.399537 18 C 4.699037 5.372979 5.025256 4.363878 2.805935 19 C 4.637593 5.290400 4.369400 3.850380 2.417780 20 C 4.272449 4.486731 3.129925 2.580436 1.394438 21 C 5.617284 4.626074 2.490397 1.476989 2.480292 22 C 6.768251 5.485242 3.508223 2.567696 3.708393 23 C 8.743465 7.113664 5.516388 4.729522 5.961322 24 C 8.945351 7.553558 5.586366 4.790434 5.882515 25 C 10.300560 8.972208 6.902219 6.157123 7.164981 26 C 11.394331 9.920880 7.996504 7.284355 8.372460 27 C 12.660489 11.245225 9.237014 8.547557 9.577740 28 C 12.942742 11.707150 9.525414 8.844319 9.743127 29 C 11.996417 10.921216 8.632261 7.946893 8.731967 30 C 10.656280 9.554747 7.294077 6.573824 7.396123 31 C 14.310890 13.109827 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711061 33 H 3.148549 1.080197 2.848742 3.354666 4.041253 34 H 4.213324 3.476445 3.751891 2.774803 2.171173 35 H 5.412012 6.286631 6.087628 5.451310 3.892391 36 H 5.901757 5.250853 2.937148 2.194520 2.702118 37 H 9.567614 7.824914 6.416804 5.676517 6.927978 38 H 11.351414 9.735181 8.014860 7.317485 8.494366 39 H 13.518520 12.017790 10.103251 9.430386 10.507043 40 H 12.400627 11.477567 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689919 5.971742 6.660440 42 H 3.761434 3.344286 1.088323 2.184161 2.840447 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784805 2.382304 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776329 5.095111 4.359752 3.052461 22 C 4.639454 5.856513 6.295954 5.645533 4.385851 23 C 6.642709 7.909362 8.526889 8.007702 6.782560 24 C 6.752821 7.920936 8.319729 7.636380 6.439453 25 C 8.075010 9.173138 9.463640 8.710535 7.569768 26 C 9.202015 10.344008 10.727297 10.033826 8.878229 27 C 10.442205 11.533756 11.834370 11.091076 9.978047 28 C 10.691972 11.687694 11.826157 10.991868 9.952280 29 C 9.744248 10.670132 10.696733 9.801564 8.808061 30 C 8.406717 9.377351 9.465033 8.595663 7.547601 31 C 12.056045 13.013002 13.095734 12.236692 11.239644 32 H 4.639827 4.685875 4.857929 4.890596 4.800166 33 H 4.056557 5.136274 6.054500 6.014300 5.108628 34 H 1.083201 2.136613 3.404186 3.866790 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513165 8.792586 9.487253 9.030164 7.814457 38 H 9.228324 10.433097 10.947605 10.342032 9.151967 39 H 11.324411 12.443691 12.803961 12.098047 10.971442 40 H 10.163495 10.994855 10.887795 9.932154 9.024949 41 H 7.731906 8.627433 8.604012 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154768 2.933623 43 H 4.374894 5.592621 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530335 2.226027 1.403068 0.000000 25 C 4.806672 3.603146 2.544110 1.465280 0.000000 26 C 6.021346 4.725927 3.002794 2.502017 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605663 5.688063 4.222937 32 H 6.533243 7.740267 9.779575 9.931894 11.266551 33 H 4.651993 5.262608 6.572849 7.190740 8.629929 34 H 3.915671 4.709713 6.421581 6.752850 8.134615 35 H 6.147683 7.326311 9.532145 9.297479 10.397511 36 H 1.085000 2.084954 4.462258 3.870602 4.928691 37 H 4.841983 3.495307 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155639 6.872084 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809268 5.953799 5.780577 6.968554 43 H 2.784384 3.413960 5.049081 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643221 13.874240 12.881841 11.556101 33 H 9.463258 10.815898 11.394923 10.719897 9.354730 34 H 9.148304 10.440447 10.827153 9.991556 8.635997 35 H 11.666395 12.739977 12.683187 11.530056 10.339435 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145323 9.299218 9.439636 8.449034 7.165467 43 H 7.553410 8.811306 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808087 4.164154 0.000000 34 H 12.216548 4.935427 3.589824 0.000000 35 H 13.919692 5.386807 6.996864 4.274207 0.000000 36 H 8.643679 6.717078 5.448179 4.528305 5.949245 37 H 6.572116 10.621378 7.176446 7.186520 10.484591 38 H 4.577357 12.383661 9.172296 9.049492 11.911476 39 H 2.671287 14.521719 11.521792 11.255499 13.715559 40 H 2.673234 13.233922 11.363074 10.509660 11.666396 41 H 4.593534 10.819578 8.944428 8.074455 9.456691 42 H 10.759586 4.605753 3.834665 4.499836 6.086981 43 H 10.581140 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718257 6.914422 8.293704 10.216879 8.813550 43 H 3.393002 5.857318 7.480114 9.613334 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507679127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2139 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1100 491. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001586 0.000000172 0.000000541 2 9 0.000001976 -0.000000038 -0.000000760 3 9 0.000002176 -0.000000687 -0.000000195 4 8 -0.000000188 -0.000000570 0.000000477 5 1 -0.000000302 -0.000000060 0.000000163 6 7 0.000001166 -0.000002474 0.000001284 7 7 0.000002181 -0.000002207 0.000000844 8 7 0.000000801 -0.000001982 0.000000935 9 7 -0.000000604 0.000000460 -0.000000119 10 7 -0.000002521 0.000002865 -0.000001052 11 6 0.000001714 -0.000002517 0.000001001 12 6 0.000000772 -0.000002148 0.000001249 13 6 0.000000630 -0.000001519 0.000000794 14 6 0.000000437 -0.000000654 0.000000306 15 6 0.000001401 -0.000000578 -0.000000043 16 6 0.000001293 -0.000000257 -0.000000314 17 6 0.000002014 -0.000000205 -0.000000644 18 6 0.000002726 -0.000000391 -0.000000966 19 6 0.000002876 0.000000135 -0.000000745 20 6 0.000002057 -0.000000681 -0.000000392 21 6 0.000000296 -0.000000240 0.000000060 22 6 -0.000000451 0.000000185 0.000000074 23 6 -0.000001925 0.000000713 0.000000152 24 6 -0.000001487 0.000000905 -0.000000073 25 6 -0.000001673 0.000001267 -0.000000283 26 6 -0.000002529 0.000001538 -0.000000177 27 6 -0.000002765 0.000001958 -0.000000328 28 6 -0.000002109 0.000002073 -0.000000695 29 6 -0.000001243 0.000001856 -0.000000817 30 6 -0.000001025 0.000001389 -0.000000621 31 6 -0.000002345 0.000002534 -0.000000841 32 1 0.000002519 -0.000002806 0.000000997 33 1 -0.000000096 -0.000001954 0.000001380 34 1 0.000000697 -0.000000274 -0.000000082 35 1 0.000003322 -0.000000022 -0.000001217 36 1 0.000000823 -0.000000146 -0.000000207 37 1 -0.000002699 0.000000883 0.000000364 38 1 -0.000003059 0.000001426 0.000000156 39 1 -0.000003436 0.000002131 -0.000000208 40 1 -0.000000749 0.000001978 -0.000001071 41 1 -0.000000369 0.000001241 -0.000000704 42 1 0.000001175 -0.000001627 0.000000681 43 1 0.000000110 -0.000001674 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000044 Search for a local minimum. Step number 29 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -2.23D-11 DEPred=-1.87D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00556 0.00643 0.00950 0.01141 Eigenvalues --- 0.01245 0.01517 0.01583 0.01662 0.01800 Eigenvalues --- 0.01808 0.01829 0.01977 0.02040 0.02046 Eigenvalues --- 0.02060 0.02119 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02272 0.02288 0.02383 0.02439 0.02454 Eigenvalues --- 0.02466 0.03113 0.03657 0.04510 0.05280 Eigenvalues --- 0.05529 0.06089 0.06587 0.07076 0.07486 Eigenvalues --- 0.08525 0.08563 0.09219 0.12677 0.13349 Eigenvalues --- 0.15207 0.15379 0.15857 0.15982 0.15995 Eigenvalues --- 0.16002 0.16005 0.16028 0.16033 0.16155 Eigenvalues --- 0.16382 0.17488 0.20336 0.21383 0.22098 Eigenvalues --- 0.22943 0.23191 0.23411 0.23630 0.23921 Eigenvalues --- 0.24044 0.24210 0.24673 0.24902 0.24962 Eigenvalues --- 0.25027 0.25136 0.25812 0.26084 0.26204 Eigenvalues --- 0.26655 0.30720 0.32201 0.33818 0.34100 Eigenvalues --- 0.34265 0.34658 0.34856 0.35030 0.35101 Eigenvalues --- 0.35144 0.35186 0.35283 0.35480 0.35665 Eigenvalues --- 0.35842 0.36317 0.36811 0.37751 0.39681 Eigenvalues --- 0.40390 0.41386 0.41610 0.41846 0.42319 Eigenvalues --- 0.43335 0.43811 0.44379 0.45068 0.45382 Eigenvalues --- 0.45781 0.46466 0.46678 0.46797 0.48880 Eigenvalues --- 0.48997 0.50915 0.51163 0.51534 0.52300 Eigenvalues --- 0.53104 0.54092 0.54592 0.55192 0.56118 Eigenvalues --- 0.58990 0.65740 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.95247596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44000724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 -0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 -0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 -0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 -0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 -0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 -0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 -0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98626 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00000 0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37496 0.00000 0.00000 0.00000 0.00000 2.37496 D50 -0.79211 0.00000 0.00000 0.00000 0.00000 -0.79211 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07227 0.00000 0.00000 -0.00000 -0.00000 3.07227 D69 3.05379 0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 -0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 0.00000 0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.884654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175797 5.357335 7.775182 2 9 0 0.039434 7.367791 1.070480 3 9 0 2.829133 10.167628 4.825043 4 8 0 2.569217 5.935562 5.052259 5 1 0 1.619660 5.752537 5.047942 6 7 0 4.946097 6.168475 1.651883 7 7 0 4.798910 8.214960 2.636022 8 7 0 4.641379 7.222426 3.555073 9 7 0 1.773036 7.738302 8.786695 10 7 0 0.082968 9.097252 16.079711 11 6 0 4.981599 7.522481 1.521257 12 6 0 4.720380 6.019767 2.946447 13 6 0 4.279633 7.531760 4.917417 14 6 0 2.760044 7.335107 5.157101 15 6 0 1.972657 8.099981 4.047888 16 6 0 1.291107 7.382835 3.062785 17 6 0 0.697460 8.074062 2.015406 18 6 0 0.724727 9.467958 1.939670 19 6 0 1.427034 10.159878 2.905616 20 6 0 2.046185 9.487040 3.924933 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086555 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416027 24 6 0 1.626315 6.854186 9.786531 25 6 0 1.295653 7.315227 11.137512 26 6 0 1.202239 6.420529 12.213914 27 6 0 0.890268 6.872912 13.484828 28 6 0 0.665237 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631482 30 6 0 1.069953 8.681456 11.365651 31 6 0 0.345307 8.711355 15.008025 32 1 0 5.156629 8.018917 0.576603 33 1 0 4.611101 5.090769 3.486676 34 1 0 1.257348 6.300166 3.066566 35 1 0 0.163324 9.958225 1.145483 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725711 4.634320 10.041642 38 1 0 1.378649 5.360149 12.066287 39 1 0 0.820882 6.176314 14.312919 40 1 0 0.583228 10.202001 12.801773 41 1 0 1.143740 9.372168 10.532940 42 1 0 4.565240 8.563829 5.111609 43 1 0 4.819271 6.868624 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680589 5.451445 0.000000 4 O 2.811305 4.930075 4.246124 0.000000 5 H 2.811283 4.574534 4.583181 0.967045 0.000000 6 N 6.769587 5.084459 5.526636 4.155282 4.771939 7 N 6.438767 5.081459 3.533377 4.000674 4.689192 8 N 5.231346 5.231848 3.683921 2.862070 3.676958 9 N 2.618086 7.917236 4.765675 4.222533 4.236161 10 N 9.345164 15.108604 11.634202 11.738075 11.629637 11 C 7.188321 4.965090 4.748149 4.561345 5.183902 12 C 5.498219 5.219930 4.930588 3.011485 3.755284 13 C 4.161859 5.727573 3.010031 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416380 1.953694 15 C 4.632072 3.624694 2.369111 2.459543 2.575890 16 C 5.204999 2.352910 3.636778 2.772395 2.589723 17 C 6.537668 1.350815 4.101354 4.159222 3.928893 18 C 7.283957 2.373988 3.639154 5.056498 4.926116 19 C 6.880242 3.617859 2.377003 4.874167 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913914 2.882989 2.402343 2.654052 22 C 1.786531 6.872449 4.194705 2.881178 2.963307 23 C 1.689117 8.729857 6.617358 4.450070 4.378630 24 C 2.566713 8.874206 6.086217 4.913885 4.864967 25 C 3.989142 10.145244 7.094718 6.368339 6.295224 26 C 4.666962 11.243911 8.442923 7.307060 7.209134 27 C 6.045627 12.453307 9.466056 8.649030 8.542149 28 C 6.761898 12.676992 9.337669 9.151840 9.055059 29 C 6.320024 11.718832 8.141143 8.427841 8.352430 30 C 5.016387 10.429680 6.934188 7.046037 6.985284 31 C 8.180107 14.005494 10.582213 10.572042 10.468135 32 H 8.233403 5.182042 5.299382 5.573740 6.135105 33 H 4.938932 5.650042 5.544469 2.708139 3.438635 34 H 4.889125 2.570505 4.529902 2.407678 2.087347 35 H 8.316920 2.594479 4.548577 6.101888 5.919284 36 H 3.767547 6.177559 2.218290 3.380259 3.604711 37 H 2.421191 9.528753 7.684266 5.224813 5.118466 38 H 4.364520 11.257526 8.812002 7.137587 7.033437 39 H 6.726702 13.318876 10.487300 9.427325 9.308998 40 H 7.160564 12.081046 8.286947 9.066511 8.999657 41 H 4.978881 9.735254 6.004448 6.624206 6.588888 42 H 4.804754 6.184185 2.380832 3.300820 4.072329 43 H 3.743268 6.602610 3.929574 2.496233 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871237 5.988605 0.000000 10 N 15.504514 14.274149 13.459592 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945315 15.441018 12 C 1.322482 2.218424 1.350207 6.763779 14.263910 13 C 3.600894 2.437453 1.443097 4.614867 12.027450 14 C 4.292599 3.359607 2.473583 3.782949 11.383115 15 C 4.279357 3.161375 2.852200 4.756780 12.220075 16 C 4.101739 3.630323 3.390045 5.755151 13.184809 17 C 4.670580 4.150531 4.318606 6.864397 14.114857 18 C 5.365573 4.319013 4.795008 7.139497 14.159450 19 C 5.466895 3.901914 4.402548 6.369524 13.285046 20 C 4.958742 3.294992 3.464146 5.173918 12.318473 21 C 5.729141 4.564158 3.759419 2.382066 9.942848 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888290 6.731331 2.312875 7.760272 24 C 8.812698 7.940205 6.932336 1.342707 6.856922 25 C 10.228292 9.238922 8.288298 2.435822 5.391803 26 C 11.208769 10.387110 9.351270 3.715934 4.833425 27 C 12.528550 11.609271 10.620406 4.858048 3.511814 28 C 12.954670 11.812740 10.945535 5.063486 2.593500 29 C 12.122592 10.821661 10.057997 4.218178 3.513887 30 C 10.756247 9.504165 8.711428 2.834586 4.834189 31 C 14.353398 13.158551 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884428 16.347819 33 H 2.154098 3.243371 2.132969 6.569189 13.969267 34 H 3.952915 4.049008 3.541309 5.920645 13.362065 35 H 6.123198 5.171976 5.774400 8.118335 14.959241 36 H 6.243885 4.727302 4.191318 2.554425 9.745521 37 H 9.116610 8.781159 7.568024 3.348408 7.686003 38 H 11.038111 10.429672 9.303454 4.070243 5.634918 39 H 13.316129 12.503229 11.463935 5.821130 3.492556 40 H 12.634239 11.183148 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096018 2.472834 5.653979 42 H 4.225219 2.510945 2.056201 4.688726 11.860630 43 H 4.009757 3.253670 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971284 3.618072 2.530038 1.560565 0.000000 16 C 4.001942 3.692073 3.520387 2.558557 1.396151 17 C 4.347673 4.612033 4.641952 3.830216 2.399537 18 C 4.699033 5.372976 5.025256 4.363878 2.805935 19 C 4.637590 5.290398 4.369401 3.850381 2.417781 20 C 4.272447 4.486729 3.129926 2.580436 1.394439 21 C 5.617284 4.626074 2.490397 1.476988 2.480292 22 C 6.768251 5.485243 3.508222 2.567696 3.708394 23 C 8.743465 7.113665 5.516386 4.729521 5.961322 24 C 8.945351 7.553559 5.586365 4.790433 5.882515 25 C 10.300559 8.972209 6.902218 6.157123 7.164981 26 C 11.394330 9.920881 7.996502 7.284355 8.372460 27 C 12.660488 11.245226 9.237013 8.547557 9.577740 28 C 12.942741 11.707151 9.525413 8.844319 9.743127 29 C 11.996416 10.921217 8.632260 7.946893 8.731967 30 C 10.656279 9.554748 7.294077 6.573824 7.396124 31 C 14.310888 13.109828 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214612 4.711058 33 H 3.148549 1.080197 2.848742 3.354666 4.041250 34 H 4.213321 3.476441 3.751890 2.774803 2.171173 35 H 5.412007 6.286627 6.087629 5.451311 3.892392 36 H 5.901755 5.250853 2.937148 2.194520 2.702118 37 H 9.567614 7.824915 6.416802 5.676516 6.927978 38 H 11.351414 9.735182 8.014858 7.317484 8.494366 39 H 13.518519 12.017791 10.103250 9.430385 10.507043 40 H 12.400626 11.477568 9.108055 8.449771 9.109309 41 H 9.967995 9.032488 6.689920 5.971743 6.660441 42 H 3.761434 3.344286 1.088323 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784806 2.382305 1.380231 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776330 5.095112 4.359753 3.052461 22 C 4.639455 5.856515 6.295955 5.645533 4.385851 23 C 6.642710 7.909364 8.526890 8.007702 6.782560 24 C 6.752822 7.920938 8.319730 7.636381 6.439453 25 C 8.075012 9.173139 9.463642 8.710535 7.569768 26 C 9.202016 10.344010 10.727298 10.033827 8.878229 27 C 10.442207 11.533758 11.834371 11.091077 9.978046 28 C 10.691974 11.687697 11.826159 10.991869 9.952280 29 C 9.744250 10.670134 10.696735 9.801565 8.808061 30 C 8.406718 9.377353 9.465034 8.595663 7.547601 31 C 12.056047 13.013005 13.095736 12.236693 11.239645 32 H 4.639824 4.685871 4.857924 4.890592 4.800163 33 H 4.056552 5.136269 6.054496 6.014298 5.108627 34 H 1.083201 2.136613 3.404186 3.866791 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933288 4.949631 3.989138 2.740795 37 H 7.513166 8.792587 9.487253 9.030164 7.814457 38 H 9.228325 10.433099 10.947607 10.342033 9.151967 39 H 11.324413 12.443693 12.803963 12.098048 10.971442 40 H 10.163498 10.994857 10.887797 9.932155 9.024949 41 H 7.731907 8.627435 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062429 4.154770 2.933625 43 H 4.374892 5.592620 6.074967 5.439538 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021346 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533241 7.740266 9.779574 9.931893 11.266549 33 H 4.651993 5.262609 6.572851 7.190741 8.629931 34 H 3.915672 4.709714 6.421582 6.752852 8.134617 35 H 6.147683 7.326311 9.532145 9.297480 10.397513 36 H 1.085000 2.084954 4.462258 3.870602 4.928691 37 H 4.841982 3.495306 1.081603 2.236686 2.927993 38 H 6.194447 4.833378 2.688886 2.736928 2.166066 39 H 8.155638 6.872083 5.038914 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809266 5.953797 5.780575 6.968552 43 H 2.784385 3.413960 5.049079 5.266777 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394316 13.643220 13.874238 12.881839 11.556100 33 H 9.463260 10.815899 11.394925 10.719899 9.354732 34 H 9.148306 10.440449 10.827155 9.991558 8.635999 35 H 11.666397 12.739979 12.683190 11.530059 10.339437 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191037 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145320 9.299215 9.439634 8.449032 7.165466 43 H 7.553409 8.811305 9.209353 8.435112 7.114036 31 32 33 34 35 31 C 0.000000 32 H 15.228074 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216550 4.935425 3.589818 0.000000 35 H 13.919694 5.386802 6.996859 4.274207 0.000000 36 H 8.643679 6.717076 5.448179 4.528306 5.949245 37 H 6.572115 10.621378 7.176447 7.186521 10.484592 38 H 4.577357 12.383661 9.172298 9.049494 11.911478 39 H 2.671287 14.521718 11.521793 11.255501 13.715561 40 H 2.673234 13.233920 11.363076 10.509663 11.666398 41 H 4.593534 10.819576 8.944429 8.074457 9.456693 42 H 10.759584 4.605753 3.834665 4.499835 6.086983 43 H 10.581140 5.162504 2.767996 4.406655 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178640 0.000000 39 H 8.330603 4.630365 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.479999 42 H 2.718257 6.914419 8.293701 10.216876 8.813549 43 H 3.393004 5.857316 7.480113 9.613333 8.997209 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643107 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450195 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4508425857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2834 1362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2669 2460. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001413 0.000000147 0.000000290 2 9 0.000002028 0.000000065 -0.000000685 3 9 0.000002050 -0.000000848 -0.000000354 4 8 -0.000000200 -0.000000583 0.000000448 5 1 -0.000000313 -0.000000072 0.000000155 6 7 0.000001132 -0.000002491 0.000001278 7 7 0.000001606 -0.000002233 0.000000817 8 7 0.000001237 -0.000001946 0.000000995 9 7 -0.000000594 0.000000707 -0.000000233 10 7 -0.000002524 0.000002872 -0.000001035 11 6 0.000002103 -0.000002550 0.000001066 12 6 0.000000447 -0.000002099 0.000001218 13 6 0.000000724 -0.000001506 0.000000760 14 6 0.000000560 -0.000000633 0.000000214 15 6 0.000001200 -0.000000297 -0.000000330 16 6 0.000001284 -0.000000277 -0.000000234 17 6 0.000002054 -0.000000107 -0.000000599 18 6 0.000002902 0.000000067 -0.000000771 19 6 0.000002743 -0.000001059 -0.000000786 20 6 0.000002139 -0.000000261 -0.000000393 21 6 0.000000311 -0.000000141 -0.000000055 22 6 -0.000000557 0.000000158 0.000000062 23 6 -0.000002099 0.000000624 0.000000420 24 6 -0.000001387 0.000000752 0.000000001 25 6 -0.000001687 0.000001293 -0.000000239 26 6 -0.000002557 0.000001524 -0.000000065 27 6 -0.000002763 0.000001933 -0.000000320 28 6 -0.000002121 0.000002130 -0.000000647 29 6 -0.000001251 0.000001833 -0.000000793 30 6 -0.000001043 0.000001475 -0.000000597 31 6 -0.000002332 0.000002513 -0.000000903 32 1 0.000002529 -0.000002809 0.000001005 33 1 -0.000000078 -0.000001969 0.000001359 34 1 0.000000715 -0.000000241 -0.000000086 35 1 0.000003375 -0.000000072 -0.000001138 36 1 0.000000831 -0.000000125 -0.000000191 37 1 -0.000002715 0.000000770 0.000000466 38 1 -0.000003047 0.000001382 0.000000128 39 1 -0.000003433 0.000002138 -0.000000219 40 1 -0.000000745 0.000001971 -0.000001078 41 1 -0.000000362 0.000001241 -0.000000727 42 1 0.000001166 -0.000001612 0.000000688 43 1 0.000000083 -0.000001661 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000056 Search for a local minimum. Step number 30 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= 3.18D-12 DEPred=-1.88D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00554 0.00646 0.00951 0.01143 Eigenvalues --- 0.01245 0.01516 0.01583 0.01669 0.01800 Eigenvalues --- 0.01808 0.01829 0.01978 0.02039 0.02046 Eigenvalues --- 0.02060 0.02119 0.02127 0.02135 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02272 0.02288 0.02383 0.02439 0.02454 Eigenvalues --- 0.02467 0.03095 0.03657 0.04506 0.05283 Eigenvalues --- 0.05529 0.06091 0.06586 0.07086 0.07481 Eigenvalues --- 0.08527 0.08565 0.09206 0.12654 0.13449 Eigenvalues --- 0.15179 0.15368 0.15861 0.15982 0.15994 Eigenvalues --- 0.16002 0.16005 0.16027 0.16034 0.16159 Eigenvalues --- 0.16367 0.17510 0.20333 0.21378 0.22099 Eigenvalues --- 0.22931 0.23184 0.23370 0.23623 0.23931 Eigenvalues --- 0.24041 0.24202 0.24670 0.24898 0.24963 Eigenvalues --- 0.25028 0.25134 0.25829 0.26086 0.26215 Eigenvalues --- 0.26667 0.30701 0.32179 0.33811 0.34105 Eigenvalues --- 0.34266 0.34654 0.34857 0.35030 0.35102 Eigenvalues --- 0.35144 0.35185 0.35283 0.35478 0.35666 Eigenvalues --- 0.35849 0.36298 0.36846 0.37768 0.39655 Eigenvalues --- 0.40396 0.41379 0.41606 0.41850 0.42320 Eigenvalues --- 0.43304 0.43868 0.44410 0.45038 0.45391 Eigenvalues --- 0.45783 0.46470 0.46680 0.46844 0.48831 Eigenvalues --- 0.49002 0.50911 0.51150 0.51552 0.52314 Eigenvalues --- 0.53101 0.54093 0.54587 0.55234 0.56123 Eigenvalues --- 0.58975 0.65759 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.65023661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44382069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 -0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 -0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94371 -0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91213 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 0.00000 0.00000 1.93113 A26 1.91026 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06516 A30 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09827 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09028 A68 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06955 0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03323 -0.00000 0.00000 -0.00000 -0.00000 -3.03324 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12515 0.00000 0.00000 0.00000 0.00000 -3.12515 D16 0.01662 0.00000 0.00000 0.00000 0.00000 0.01662 D17 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D18 3.02324 0.00000 0.00000 0.00000 0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 -0.00000 0.00000 -0.00000 -0.00000 -0.39137 D22 -2.47076 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 -0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 -0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20365 -0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91289 -0.00000 0.00000 -0.00000 -0.00000 -0.91289 D37 -2.98750 -0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10300 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 -0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 -0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 -0.00000 -0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 -0.00000 -0.00000 3.06762 D55 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 0.00000 0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05379 -0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08249 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 -0.00000 0.00000 -0.00000 -0.00000 -3.08530 D80 0.05332 -0.00000 0.00000 -0.00000 -0.00000 0.05332 D81 0.06295 0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.216474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039431 7.367793 1.070483 3 9 0 2.829135 10.167629 4.825042 4 8 0 2.569218 5.935563 5.052258 5 1 0 1.619661 5.752537 5.047942 6 7 0 4.946099 6.168473 1.651884 7 7 0 4.798908 8.214959 2.636020 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082967 9.097253 16.079710 11 6 0 4.981600 7.522479 1.521257 12 6 0 4.720381 6.019766 2.946448 13 6 0 4.279633 7.531762 4.917416 14 6 0 2.760045 7.335107 5.157100 15 6 0 1.972657 8.099982 4.047888 16 6 0 1.291105 7.382836 3.062786 17 6 0 0.697458 8.074063 2.015408 18 6 0 0.724726 9.467959 1.939671 19 6 0 1.427034 10.159877 2.905616 20 6 0 2.046186 9.487041 3.924933 21 6 0 2.370568 7.854597 6.483725 22 6 0 2.086556 7.135459 7.626841 23 6 0 1.806295 5.512942 9.416027 24 6 0 1.626316 6.854185 9.786531 25 6 0 1.295653 7.315226 11.137512 26 6 0 1.202239 6.420529 12.213914 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711355 15.008024 32 1 0 5.156630 8.018914 0.576601 33 1 0 4.611104 5.090769 3.486678 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163323 9.958227 1.145484 36 1 0 2.317650 8.932548 6.595289 37 1 0 1.725711 4.634319 10.041642 38 1 0 1.378648 5.360148 12.066288 39 1 0 0.820880 6.176314 14.312919 40 1 0 0.583228 10.202001 12.801772 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565239 8.563831 5.111607 43 1 0 4.819272 6.868626 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680590 5.451444 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811283 4.574534 4.583181 0.967045 0.000000 6 N 6.769586 5.084466 5.526637 4.155281 4.771939 7 N 6.438766 5.081458 3.533375 4.000672 4.689190 8 N 5.231346 5.231850 3.683921 2.862069 3.676958 9 N 2.618086 7.917234 4.765676 4.222533 4.236161 10 N 9.345165 15.108601 11.634204 11.738075 11.629637 11 C 7.188320 4.965094 4.748149 4.561344 5.183901 12 C 5.498217 5.219935 4.930588 3.011483 3.755284 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416380 1.953694 15 C 4.632073 3.624694 2.369111 2.459544 2.575890 16 C 5.204999 2.352910 3.636778 2.772395 2.589723 17 C 6.537668 1.350815 4.101354 4.159223 3.928894 18 C 7.283957 2.373988 3.639154 5.056498 4.926116 19 C 6.880242 3.617857 2.377003 4.874165 4.904214 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913913 2.882990 2.402343 2.654052 22 C 1.786531 6.872448 4.194706 2.881178 2.963306 23 C 1.689117 8.729856 6.617360 4.450071 4.378631 24 C 2.566713 8.874204 6.086219 4.913886 4.864967 25 C 3.989142 10.145243 7.094720 6.368340 6.295224 26 C 4.666963 11.243910 8.442925 7.307061 7.209134 27 C 6.045628 12.453305 9.466058 8.649031 8.542149 28 C 6.761898 12.676990 9.337671 9.151841 9.055059 29 C 6.320024 11.718830 8.141144 8.427841 8.352430 30 C 5.016387 10.429678 6.934190 7.046038 6.985284 31 C 8.180108 14.005492 10.582215 10.572043 10.468134 32 H 8.233403 5.182047 5.299383 5.573738 6.135104 33 H 4.938931 5.650048 5.544469 2.708139 3.438635 34 H 4.889125 2.570505 4.529902 2.407678 2.087347 35 H 8.316920 2.594479 4.548576 6.101889 5.919284 36 H 3.767548 6.177558 2.218291 3.380259 3.604711 37 H 2.421192 9.528752 7.684268 5.224814 5.118466 38 H 4.364521 11.257525 8.812004 7.137588 7.033437 39 H 6.726703 13.318874 10.487302 9.427327 9.308998 40 H 7.160564 12.081044 8.286948 9.066511 8.999656 41 H 4.978881 9.735252 6.004449 6.624206 6.588887 42 H 4.804755 6.184185 2.380829 3.300820 4.072329 43 H 3.743268 6.602612 3.929572 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504514 14.274150 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441019 12 C 1.322482 2.218424 1.350207 6.763778 14.263910 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359606 2.473583 3.782949 11.383115 15 C 4.279360 3.161374 2.852202 4.756780 12.220075 16 C 4.101744 3.630322 3.390047 5.755150 13.184807 17 C 4.670586 4.150530 4.318608 6.864396 14.114855 18 C 5.365578 4.319013 4.795010 7.139496 14.159448 19 C 5.466897 3.901912 4.402548 6.369524 13.285046 20 C 4.958744 3.294991 3.464146 5.173919 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694188 5.781909 4.807701 1.344238 8.905841 23 C 8.400595 7.888290 6.731332 2.312875 7.760272 24 C 8.812698 7.940205 6.932337 1.342707 6.856922 25 C 10.228291 9.238923 8.288299 2.435822 5.391803 26 C 11.208769 10.387111 9.351271 3.715934 4.833425 27 C 12.528550 11.609272 10.620407 4.858049 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122592 10.821662 10.057998 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347821 33 H 2.154098 3.243371 2.132969 6.569188 13.969266 34 H 3.952919 4.049007 3.541311 5.920644 13.362063 35 H 6.123204 5.171975 5.774402 8.118334 14.959239 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116609 8.781159 7.568025 3.348408 7.686004 38 H 11.038111 10.429673 9.303455 4.070243 5.634918 39 H 13.316130 12.503230 11.463936 5.821131 3.492556 40 H 12.634239 11.183149 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096018 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688727 11.860632 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692076 3.520388 2.558557 1.396151 17 C 4.347678 4.612037 4.641953 3.830216 2.399537 18 C 4.699036 5.372979 5.025256 4.363878 2.805935 19 C 4.637592 5.290399 4.369400 3.850379 2.417779 20 C 4.272449 4.486731 3.129925 2.580436 1.394438 21 C 5.617284 4.626074 2.490397 1.476989 2.480292 22 C 6.768251 5.485243 3.508223 2.567696 3.708394 23 C 8.743466 7.113665 5.516387 4.729522 5.961323 24 C 8.945351 7.553558 5.586366 4.790434 5.882516 25 C 10.300560 8.972208 6.902219 6.157123 7.164981 26 C 11.394331 9.920881 7.996504 7.284355 8.372460 27 C 12.660489 11.245225 9.237014 8.547558 9.577740 28 C 12.942742 11.707151 9.525414 8.844319 9.743127 29 C 11.996417 10.921216 8.632261 7.946893 8.731967 30 C 10.656280 9.554747 7.294077 6.573824 7.396123 31 C 14.310889 13.109827 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711060 33 H 3.148549 1.080197 2.848742 3.354666 4.041253 34 H 4.213324 3.476444 3.751891 2.774803 2.171173 35 H 5.412012 6.286631 6.087629 5.451310 3.892391 36 H 5.901757 5.250853 2.937148 2.194520 2.702118 37 H 9.567614 7.824915 6.416804 5.676517 6.927979 38 H 11.351414 9.735181 8.014860 7.317485 8.494367 39 H 13.518520 12.017791 10.103251 9.430386 10.507043 40 H 12.400627 11.477567 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689919 5.971742 6.660440 42 H 3.761434 3.344287 1.088323 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784805 2.382304 1.380231 0.000000 20 C 2.396064 2.731640 2.384929 1.369329 0.000000 21 C 3.618097 4.776329 5.095111 4.359752 3.052461 22 C 4.639454 5.856514 6.295954 5.645533 4.385852 23 C 6.642710 7.909363 8.526890 8.007702 6.782561 24 C 6.752821 7.920937 8.319729 7.636381 6.439454 25 C 8.075011 9.173138 9.463641 8.710535 7.569768 26 C 9.202015 10.344009 10.727298 10.033827 8.878230 27 C 10.442206 11.533757 11.834370 11.091077 9.978047 28 C 10.691973 11.687695 11.826158 10.991868 9.952280 29 C 9.744248 10.670133 10.696734 9.801565 8.808061 30 C 8.406717 9.377352 9.465034 8.595663 7.547601 31 C 12.056045 13.013003 13.095735 12.236693 11.239644 32 H 4.639827 4.685875 4.857929 4.890595 4.800165 33 H 4.056556 5.136274 6.054500 6.014299 5.108628 34 H 1.083201 2.136613 3.404186 3.866789 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513166 8.792587 9.487253 9.030164 7.814458 38 H 9.228324 10.433098 10.947606 10.342033 9.151968 39 H 11.324412 12.443692 12.803962 12.098048 10.971443 40 H 10.163496 10.994855 10.887795 9.932155 9.024949 41 H 7.731906 8.627433 8.604012 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154768 2.933623 43 H 4.374894 5.592621 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794752 2.431521 0.000000 24 C 3.530335 2.226027 1.403068 0.000000 25 C 4.806672 3.603146 2.544110 1.465280 0.000000 26 C 6.021346 4.725927 3.002794 2.502017 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263444 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605663 5.688063 4.222937 32 H 6.533242 7.740267 9.779575 9.931894 11.266551 33 H 4.651993 5.262608 6.572850 7.190740 8.629930 34 H 3.915671 4.709713 6.421581 6.752851 8.134615 35 H 6.147683 7.326311 9.532145 9.297479 10.397512 36 H 1.085000 2.084954 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236687 2.927994 38 H 6.194448 4.833378 2.688886 2.736928 2.166066 39 H 8.155639 6.872084 5.038915 4.647195 3.406719 40 H 6.972992 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809268 5.953799 5.780577 6.968554 43 H 2.784384 3.413960 5.049081 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643221 13.874239 12.881841 11.556101 33 H 9.463259 10.815898 11.394924 10.719898 9.354731 34 H 9.148305 10.440447 10.827153 9.991556 8.635997 35 H 11.666396 12.739977 12.683188 11.530057 10.339436 36 H 6.254865 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145323 9.299218 9.439636 8.449034 7.165467 43 H 7.553410 8.811306 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808087 4.164154 0.000000 34 H 12.216548 4.935427 3.589823 0.000000 35 H 13.919692 5.386806 6.996863 4.274207 0.000000 36 H 8.643679 6.717078 5.448180 4.528305 5.949245 37 H 6.572116 10.621378 7.176446 7.186521 10.484592 38 H 4.577357 12.383662 9.172297 9.049493 11.911477 39 H 2.671287 14.521719 11.521792 11.255500 13.715560 40 H 2.673234 13.233922 11.363074 10.509660 11.666396 41 H 4.593534 10.819578 8.944428 8.074455 9.456692 42 H 10.759585 4.605753 3.834665 4.499836 6.086982 43 H 10.581140 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718257 6.914421 8.293704 10.216878 8.813550 43 H 3.393003 5.857318 7.480114 9.613334 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4507393087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3310 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1697 219. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001587 0.000000196 0.000000608 2 9 0.000001954 -0.000000079 -0.000000799 3 9 0.000002199 -0.000000663 -0.000000146 4 8 -0.000000214 -0.000000560 0.000000479 5 1 -0.000000291 -0.000000066 0.000000149 6 7 0.000001167 -0.000002490 0.000001266 7 7 0.000002125 -0.000002213 0.000000854 8 7 0.000000835 -0.000001976 0.000000919 9 7 -0.000000601 0.000000399 -0.000000105 10 7 -0.000002520 0.000002861 -0.000001064 11 6 0.000001751 -0.000002520 0.000001016 12 6 0.000000737 -0.000002128 0.000001266 13 6 0.000000646 -0.000001504 0.000000819 14 6 0.000000417 -0.000000665 0.000000335 15 6 0.000001441 -0.000000632 0.000000026 16 6 0.000001297 -0.000000283 -0.000000302 17 6 0.000002009 -0.000000214 -0.000000635 18 6 0.000002666 -0.000000536 -0.000001031 19 6 0.000002903 0.000000522 -0.000000735 20 6 0.000002074 -0.000000848 -0.000000391 21 6 0.000000281 -0.000000258 0.000000136 22 6 -0.000000444 0.000000198 0.000000039 23 6 -0.000001925 0.000000710 0.000000069 24 6 -0.000001476 0.000000973 -0.000000123 25 6 -0.000001668 0.000001261 -0.000000294 26 6 -0.000002528 0.000001536 -0.000000182 27 6 -0.000002766 0.000001958 -0.000000329 28 6 -0.000002108 0.000002065 -0.000000703 29 6 -0.000001243 0.000001857 -0.000000818 30 6 -0.000001025 0.000001390 -0.000000622 31 6 -0.000002344 0.000002541 -0.000000829 32 1 0.000002520 -0.000002807 0.000000996 33 1 -0.000000095 -0.000001953 0.000001374 34 1 0.000000696 -0.000000278 -0.000000080 35 1 0.000003317 -0.000000002 -0.000001236 36 1 0.000000828 -0.000000177 -0.000000214 37 1 -0.000002695 0.000000905 0.000000348 38 1 -0.000003061 0.000001436 0.000000158 39 1 -0.000003435 0.000002134 -0.000000211 40 1 -0.000000748 0.000001974 -0.000001072 41 1 -0.000000370 0.000001236 -0.000000694 42 1 0.000001177 -0.000001636 0.000000675 43 1 0.000000103 -0.000001665 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000071 Search for a local minimum. Step number 31 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= 9.09D-13 DEPred=-2.22D-12 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00557 0.00643 0.00951 0.01140 Eigenvalues --- 0.01245 0.01517 0.01582 0.01661 0.01800 Eigenvalues --- 0.01808 0.01829 0.01978 0.02040 0.02046 Eigenvalues --- 0.02060 0.02119 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02273 0.02288 0.02383 0.02439 0.02454 Eigenvalues --- 0.02466 0.03126 0.03655 0.04508 0.05288 Eigenvalues --- 0.05530 0.06084 0.06583 0.07090 0.07483 Eigenvalues --- 0.08524 0.08562 0.09215 0.12675 0.13320 Eigenvalues --- 0.15199 0.15374 0.15857 0.15982 0.15995 Eigenvalues --- 0.16002 0.16005 0.16027 0.16033 0.16155 Eigenvalues --- 0.16394 0.17485 0.20338 0.21373 0.22100 Eigenvalues --- 0.22943 0.23194 0.23422 0.23629 0.23919 Eigenvalues --- 0.24044 0.24213 0.24668 0.24893 0.24962 Eigenvalues --- 0.25028 0.25131 0.25830 0.26084 0.26219 Eigenvalues --- 0.26663 0.30740 0.32217 0.33789 0.34098 Eigenvalues --- 0.34270 0.34661 0.34857 0.35031 0.35102 Eigenvalues --- 0.35144 0.35186 0.35283 0.35484 0.35667 Eigenvalues --- 0.35840 0.36313 0.36825 0.37766 0.39660 Eigenvalues --- 0.40383 0.41373 0.41616 0.41845 0.42321 Eigenvalues --- 0.43343 0.43766 0.44374 0.45089 0.45389 Eigenvalues --- 0.45794 0.46469 0.46679 0.46804 0.48948 Eigenvalues --- 0.48997 0.50926 0.51171 0.51547 0.52269 Eigenvalues --- 0.53109 0.54091 0.54590 0.55170 0.56122 Eigenvalues --- 0.58998 0.65739 1.22421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.87500723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43976825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 -0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 -0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 -0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 -0.00000 0.00000 0.00000 0.00000 -0.93786 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98626 D33 -3.00492 -0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00000 0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37496 0.00000 0.00000 0.00000 0.00000 2.37496 D50 -0.79211 0.00000 0.00000 0.00000 0.00000 -0.79211 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07227 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05379 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 0.00000 0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.909261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175797 5.357336 7.775182 2 9 0 0.039434 7.367791 1.070481 3 9 0 2.829133 10.167628 4.825044 4 8 0 2.569217 5.935562 5.052259 5 1 0 1.619660 5.752537 5.047941 6 7 0 4.946097 6.168475 1.651883 7 7 0 4.798910 8.214960 2.636021 8 7 0 4.641379 7.222426 3.555073 9 7 0 1.773036 7.738302 8.786695 10 7 0 0.082968 9.097252 16.079711 11 6 0 4.981599 7.522480 1.521257 12 6 0 4.720380 6.019766 2.946447 13 6 0 4.279633 7.531760 4.917417 14 6 0 2.760044 7.335107 5.157101 15 6 0 1.972657 8.099981 4.047888 16 6 0 1.291107 7.382835 3.062785 17 6 0 0.697460 8.074062 2.015406 18 6 0 0.724727 9.467958 1.939670 19 6 0 1.427034 10.159878 2.905616 20 6 0 2.046185 9.487040 3.924933 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086555 7.135459 7.626841 23 6 0 1.806295 5.512943 9.416026 24 6 0 1.626315 6.854186 9.786531 25 6 0 1.295653 7.315227 11.137512 26 6 0 1.202240 6.420529 12.213914 27 6 0 0.890268 6.872912 13.484828 28 6 0 0.665237 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631482 30 6 0 1.069953 8.681457 11.365651 31 6 0 0.345307 8.711355 15.008025 32 1 0 5.156629 8.018917 0.576602 33 1 0 4.611102 5.090769 3.486677 34 1 0 1.257348 6.300166 3.066566 35 1 0 0.163324 9.958225 1.145483 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725711 4.634320 10.041641 38 1 0 1.378649 5.360149 12.066287 39 1 0 0.820882 6.176314 14.312919 40 1 0 0.583228 10.202001 12.801773 41 1 0 1.143740 9.372168 10.532940 42 1 0 4.565239 8.563829 5.111609 43 1 0 4.819271 6.868624 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680588 5.451445 0.000000 4 O 2.811305 4.930075 4.246124 0.000000 5 H 2.811284 4.574533 4.583180 0.967045 0.000000 6 N 6.769586 5.084460 5.526637 4.155281 4.771939 7 N 6.438766 5.081458 3.533377 4.000674 4.689191 8 N 5.231346 5.231848 3.683922 2.862069 3.676958 9 N 2.618086 7.917235 4.765674 4.222533 4.236162 10 N 9.345164 15.108604 11.634202 11.738075 11.629638 11 C 7.188320 4.965090 4.748149 4.561345 5.183901 12 C 5.498218 5.219931 4.930588 3.011484 3.755284 13 C 4.161859 5.727573 3.010031 2.343406 3.202832 14 C 3.332758 4.909506 2.852756 1.416379 1.953694 15 C 4.632072 3.624694 2.369111 2.459543 2.575890 16 C 5.204999 2.352910 3.636778 2.772394 2.589723 17 C 6.537668 1.350815 4.101354 4.159222 3.928893 18 C 7.283956 2.373988 3.639154 5.056498 4.926115 19 C 6.880242 3.617859 2.377003 4.874167 4.904215 20 C 5.647626 4.082421 1.373465 3.762635 3.922957 21 C 2.818175 5.913914 2.882989 2.402343 2.654052 22 C 1.786530 6.872448 4.194704 2.881178 2.963307 23 C 1.689117 8.729857 6.617358 4.450070 4.378631 24 C 2.566713 8.874205 6.086216 4.913885 4.864968 25 C 3.989142 10.145244 7.094718 6.368339 6.295225 26 C 4.666962 11.243911 8.442922 7.307059 7.209134 27 C 6.045627 12.453307 9.466056 8.649029 8.542149 28 C 6.761898 12.676992 9.337668 9.151840 9.055059 29 C 6.320024 11.718832 8.141142 8.427840 8.352431 30 C 5.016387 10.429680 6.934188 7.046037 6.985285 31 C 8.180107 14.005494 10.582213 10.572042 10.468135 32 H 8.233403 5.182043 5.299383 5.573739 6.135104 33 H 4.938932 5.650042 5.544469 2.708139 3.438634 34 H 4.889125 2.570505 4.529902 2.407678 2.087346 35 H 8.316919 2.594479 4.548577 6.101888 5.919283 36 H 3.767547 6.177559 2.218289 3.380259 3.604711 37 H 2.421191 9.528752 7.684265 5.224813 5.118466 38 H 4.364520 11.257526 8.812001 7.137586 7.033437 39 H 6.726702 13.318876 10.487299 9.427325 9.308998 40 H 7.160564 12.081046 8.286947 9.066511 8.999657 41 H 4.978881 9.735254 6.004448 6.624206 6.588888 42 H 4.804754 6.184185 2.380831 3.300820 4.072329 43 H 3.743268 6.602611 3.929573 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871237 5.988605 0.000000 10 N 15.504514 14.274149 13.459592 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945315 15.441018 12 C 1.322482 2.218424 1.350207 6.763778 14.263910 13 C 3.600894 2.437453 1.443097 4.614867 12.027450 14 C 4.292599 3.359607 2.473583 3.782949 11.383114 15 C 4.279358 3.161375 2.852201 4.756779 12.220075 16 C 4.101740 3.630322 3.390045 5.755150 13.184809 17 C 4.670581 4.150530 4.318606 6.864397 14.114856 18 C 5.365574 4.319013 4.795009 7.139496 14.159450 19 C 5.466896 3.901914 4.402548 6.369524 13.285046 20 C 4.958742 3.294992 3.464146 5.173918 12.318473 21 C 5.729141 4.564158 3.759419 2.382065 9.942848 22 C 6.694188 5.781909 4.807700 1.344238 8.905841 23 C 8.400595 7.888290 6.731331 2.312874 7.760272 24 C 8.812698 7.940205 6.932336 1.342706 6.856922 25 C 10.228291 9.238922 8.288298 2.435822 5.391803 26 C 11.208768 10.387109 9.351270 3.715934 4.833425 27 C 12.528550 11.609271 10.620406 4.858048 3.511814 28 C 12.954669 11.812740 10.945534 5.063486 2.593500 29 C 12.122591 10.821661 10.057997 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158551 12.322469 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884428 16.347820 33 H 2.154098 3.243371 2.132969 6.569188 13.969266 34 H 3.952915 4.049008 3.541309 5.920645 13.362065 35 H 6.123199 5.171976 5.774400 8.118335 14.959241 36 H 6.243885 4.727302 4.191318 2.554425 9.745521 37 H 9.116609 8.781158 7.568024 3.348408 7.686003 38 H 11.038110 10.429671 9.303454 4.070243 5.634917 39 H 13.316129 12.503228 11.463935 5.821130 3.492556 40 H 12.634239 11.183149 10.528434 4.858633 3.495083 41 H 10.178151 8.778424 8.096018 2.472834 5.653979 42 H 4.225219 2.510945 2.056201 4.688726 11.860630 43 H 4.009757 3.253670 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467960 2.522916 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971284 3.618072 2.530038 1.560565 0.000000 16 C 4.001942 3.692073 3.520387 2.558557 1.396151 17 C 4.347674 4.612033 4.641952 3.830215 2.399537 18 C 4.699033 5.372976 5.025256 4.363878 2.805935 19 C 4.637591 5.290399 4.369401 3.850381 2.417781 20 C 4.272447 4.486730 3.129926 2.580436 1.394439 21 C 5.617284 4.626074 2.490397 1.476988 2.480292 22 C 6.768250 5.485243 3.508222 2.567696 3.708393 23 C 8.743465 7.113664 5.516386 4.729521 5.961321 24 C 8.945350 7.553558 5.586365 4.790433 5.882515 25 C 10.300559 8.972208 6.902217 6.157122 7.164981 26 C 11.394330 9.920880 7.996502 7.284354 8.372460 27 C 12.660487 11.245225 9.237012 8.547557 9.577740 28 C 12.942741 11.707151 9.525413 8.844319 9.743127 29 C 11.996416 10.921216 8.632260 7.946893 8.731967 30 C 10.656279 9.554748 7.294077 6.573824 7.396123 31 C 14.310888 13.109827 10.894527 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214612 4.711059 33 H 3.148549 1.080197 2.848742 3.354666 4.041250 34 H 4.213321 3.476441 3.751890 2.774803 2.171173 35 H 5.412008 6.286628 6.087628 5.451310 3.892392 36 H 5.901755 5.250853 2.937148 2.194520 2.702118 37 H 9.567613 7.824915 6.416802 5.676516 6.927977 38 H 11.351413 9.735181 8.014858 7.317484 8.494366 39 H 13.518518 12.017790 10.103249 9.430385 10.507043 40 H 12.400626 11.477568 9.108055 8.449771 9.109309 41 H 9.967996 9.032488 6.689920 5.971743 6.660441 42 H 3.761434 3.344286 1.088323 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784807 2.382305 1.380232 0.000000 20 C 2.396064 2.731640 2.384928 1.369330 0.000000 21 C 3.618097 4.776330 5.095111 4.359753 3.052461 22 C 4.639455 5.856514 6.295954 5.645533 4.385851 23 C 6.642710 7.909363 8.526889 8.007702 6.782559 24 C 6.752821 7.920937 8.319729 7.636381 6.439453 25 C 8.075012 9.173139 9.463641 8.710535 7.569767 26 C 9.202016 10.344009 10.727298 10.033826 8.878229 27 C 10.442206 11.533758 11.834371 11.091077 9.978046 28 C 10.691974 11.687696 11.826159 10.991868 9.952280 29 C 9.744250 10.670134 10.696735 9.801565 8.808061 30 C 8.406718 9.377353 9.465034 8.595663 7.547601 31 C 12.056047 13.013005 13.095736 12.236693 11.239645 32 H 4.639824 4.685871 4.857925 4.890593 4.800163 33 H 4.056552 5.136269 6.054496 6.014298 5.108627 34 H 1.083201 2.136614 3.404187 3.866791 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390062 36 H 3.991740 4.933288 4.949631 3.989138 2.740795 37 H 7.513165 8.792586 9.487253 9.030164 7.814456 38 H 9.228324 10.433098 10.947606 10.342032 9.151966 39 H 11.324413 12.443693 12.803962 12.098048 10.971442 40 H 10.163497 10.994857 10.887796 9.932155 9.024949 41 H 7.731907 8.627435 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154770 2.933625 43 H 4.374893 5.592620 6.074967 5.439538 4.164766 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794751 2.431520 0.000000 24 C 3.530334 2.226027 1.403068 0.000000 25 C 4.806672 3.603145 2.544110 1.465280 0.000000 26 C 6.021345 4.725926 3.002794 2.502016 1.402801 27 C 7.222910 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798305 29 C 6.485574 5.554439 4.963057 3.754607 2.422832 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803374 7.745791 6.605662 5.688063 4.222937 32 H 6.533242 7.740266 9.779574 9.931893 11.266549 33 H 4.651993 5.262609 6.572850 7.190741 8.629930 34 H 3.915672 4.709714 6.421581 6.752852 8.134617 35 H 6.147683 7.326311 9.532145 9.297479 10.397512 36 H 1.085000 2.084954 4.462258 3.870602 4.928691 37 H 4.841982 3.495306 1.081603 2.236686 2.927993 38 H 6.194446 4.833378 2.688886 2.736928 2.166066 39 H 8.155638 6.872083 5.038914 4.647195 3.406719 40 H 6.972992 6.200290 5.911551 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683710 3.809266 5.953797 5.780575 6.968552 43 H 2.784385 3.413959 5.049079 5.266777 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394316 13.643220 13.874238 12.881840 11.556100 33 H 9.463259 10.815898 11.394924 10.719898 9.354731 34 H 9.148306 10.440448 10.827154 9.991558 8.635998 35 H 11.666397 12.739978 12.683189 11.530058 10.339437 36 H 6.254864 7.331116 7.328850 6.238208 4.937220 37 H 2.860653 4.191037 5.246948 5.290753 4.308403 38 H 1.085044 2.130546 3.388769 3.877018 3.408411 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876102 3.398594 2.145859 1.084405 42 H 8.145320 9.299215 9.439634 8.449032 7.165466 43 H 7.553409 8.811304 9.209353 8.435112 7.114036 31 32 33 34 35 31 C 0.000000 32 H 15.228074 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216550 4.935425 3.589819 0.000000 35 H 13.919694 5.386802 6.996860 4.274207 0.000000 36 H 8.643679 6.717076 5.448179 4.528306 5.949245 37 H 6.572115 10.621377 7.176447 7.186521 10.484591 38 H 4.577357 12.383660 9.172297 9.049493 11.911477 39 H 2.671287 14.521718 11.521792 11.255501 13.715561 40 H 2.673234 13.233921 11.363075 10.509662 11.666398 41 H 4.593534 10.819577 8.944429 8.074457 9.456693 42 H 10.759584 4.605753 3.834665 4.499835 6.086983 43 H 10.581140 5.162504 2.767996 4.406655 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540984 0.000000 38 H 6.601180 2.178640 0.000000 39 H 8.330603 4.630364 2.454503 0.000000 40 H 6.568118 6.318439 4.961569 4.306529 0.000000 41 H 4.132364 4.798674 4.301469 4.960440 2.479999 42 H 2.718257 6.914419 8.293701 10.216876 8.813549 43 H 3.393003 5.857316 7.480112 9.613333 8.997209 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643107 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450195 0.0570254 0.0542938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4508782249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2477 1692. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2840 117. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001414 0.000000125 0.000000219 2 9 0.000002055 0.000000111 -0.000000639 3 9 0.000002011 -0.000000886 -0.000000424 4 8 -0.000000160 -0.000000600 0.000000445 5 1 -0.000000334 -0.000000064 0.000000170 6 7 0.000001130 -0.000002485 0.000001300 7 7 0.000001668 -0.000002230 0.000000800 8 7 0.000001199 -0.000001961 0.000001008 9 7 -0.000000596 0.000000781 -0.000000255 10 7 -0.000002525 0.000002876 -0.000001026 11 6 0.000002061 -0.000002527 0.000001054 12 6 0.000000486 -0.000002116 0.000001206 13 6 0.000000697 -0.000001523 0.000000731 14 6 0.000000589 -0.000000617 0.000000183 15 6 0.000001155 -0.000000234 -0.000000404 16 6 0.000001277 -0.000000255 -0.000000250 17 6 0.000002060 -0.000000082 -0.000000614 18 6 0.000002973 0.000000224 -0.000000689 19 6 0.000002702 -0.000001501 -0.000000811 20 6 0.000002140 -0.000000058 -0.000000376 21 6 0.000000331 -0.000000122 -0.000000145 22 6 -0.000000566 0.000000140 0.000000104 23 6 -0.000002098 0.000000627 0.000000507 24 6 -0.000001400 0.000000668 0.000000064 25 6 -0.000001692 0.000001300 -0.000000231 26 6 -0.000002561 0.000001526 -0.000000052 27 6 -0.000002764 0.000001939 -0.000000322 28 6 -0.000002122 0.000002140 -0.000000640 29 6 -0.000001250 0.000001826 -0.000000786 30 6 -0.000001045 0.000001479 -0.000000592 31 6 -0.000002331 0.000002505 -0.000000917 32 1 0.000002529 -0.000002807 0.000001001 33 1 -0.000000080 -0.000001973 0.000001366 34 1 0.000000715 -0.000000239 -0.000000092 35 1 0.000003384 -0.000000093 -0.000001115 36 1 0.000000826 -0.000000086 -0.000000182 37 1 -0.000002719 0.000000742 0.000000487 38 1 -0.000003044 0.000001367 0.000000124 39 1 -0.000003434 0.000002133 -0.000000213 40 1 -0.000000746 0.000001977 -0.000001077 41 1 -0.000000360 0.000001249 -0.000000740 42 1 0.000001164 -0.000001601 0.000000696 43 1 0.000000092 -0.000001675 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000088 Search for a local minimum. Step number 32 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= 9.09D-13 DEPred=-2.91D-12 R=-3.13D-01 Trust test=-3.13D-01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00553 0.00644 0.00951 0.01144 Eigenvalues --- 0.01246 0.01516 0.01582 0.01670 0.01800 Eigenvalues --- 0.01808 0.01829 0.01979 0.02039 0.02046 Eigenvalues --- 0.02060 0.02119 0.02127 0.02135 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02244 Eigenvalues --- 0.02272 0.02288 0.02383 0.02438 0.02454 Eigenvalues --- 0.02467 0.03111 0.03655 0.04505 0.05290 Eigenvalues --- 0.05530 0.06085 0.06583 0.07099 0.07477 Eigenvalues --- 0.08527 0.08565 0.09199 0.12638 0.13498 Eigenvalues --- 0.15167 0.15353 0.15862 0.15982 0.15993 Eigenvalues --- 0.16002 0.16005 0.16026 0.16035 0.16163 Eigenvalues --- 0.16368 0.17513 0.20333 0.21373 0.22100 Eigenvalues --- 0.22929 0.23189 0.23355 0.23617 0.23937 Eigenvalues --- 0.24040 0.24196 0.24665 0.24889 0.24965 Eigenvalues --- 0.25028 0.25129 0.25845 0.26087 0.26222 Eigenvalues --- 0.26683 0.30700 0.32179 0.33795 0.34107 Eigenvalues --- 0.34269 0.34651 0.34858 0.35030 0.35103 Eigenvalues --- 0.35144 0.35185 0.35283 0.35482 0.35668 Eigenvalues --- 0.35850 0.36292 0.36885 0.37786 0.39626 Eigenvalues --- 0.40403 0.41368 0.41609 0.41843 0.42323 Eigenvalues --- 0.43289 0.43884 0.44442 0.45034 0.45401 Eigenvalues --- 0.45782 0.46473 0.46680 0.46871 0.48868 Eigenvalues --- 0.49012 0.50905 0.51152 0.51540 0.52314 Eigenvalues --- 0.53106 0.54095 0.54589 0.55275 0.56130 Eigenvalues --- 0.58980 0.65777 1.22410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.72615240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44320658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00000 0.00000 0.00000 0.00000 3.37605 R2 3.19197 0.00000 0.00000 0.00000 0.00000 3.19197 R3 2.55267 -0.00000 0.00000 -0.00000 -0.00000 2.55267 R4 2.59547 -0.00000 0.00000 -0.00000 -0.00000 2.59547 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 0.00000 0.00000 0.00000 0.00000 2.67657 R7 2.57145 0.00000 0.00000 0.00000 0.00000 2.57145 R8 2.49913 -0.00000 0.00000 -0.00000 -0.00000 2.49913 R9 2.57350 -0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R12 2.72706 -0.00000 0.00000 -0.00000 -0.00000 2.72706 R13 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R14 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R15 2.20884 0.00000 0.00000 0.00000 0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 R22 2.79110 0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R28 2.60826 -0.00000 0.00000 -0.00000 -0.00000 2.60826 R29 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R30 2.58766 -0.00000 0.00000 -0.00000 -0.00000 2.58766 R31 2.60791 0.00000 0.00000 0.00000 0.00000 2.60792 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00000 2.76898 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 -0.00000 0.00000 -0.00000 -0.00000 2.65336 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89614 -0.00000 0.00000 -0.00000 -0.00000 1.89614 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77505 0.00000 0.00000 0.00000 0.00000 1.77505 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A7 2.25382 -0.00000 0.00000 0.00000 0.00000 2.25382 A8 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A9 2.02159 -0.00000 0.00000 -0.00000 -0.00000 2.02159 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21873 -0.00000 0.00000 -0.00000 -0.00000 2.21873 A14 2.13493 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94371 0.00000 0.00000 0.00000 0.00000 1.94371 A16 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A17 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A18 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A19 1.88668 -0.00000 0.00000 -0.00000 -0.00000 1.88668 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94304 0.00000 0.00000 0.00000 0.00000 1.94304 A23 1.95897 -0.00000 0.00000 -0.00000 -0.00000 1.95897 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 0.00000 0.00000 1.93113 A26 1.91026 0.00000 0.00000 -0.00000 -0.00000 1.91026 A27 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A28 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A29 2.06515 0.00000 0.00000 0.00000 0.00000 2.06516 A30 2.07754 -0.00000 0.00000 0.00000 0.00000 2.07754 A31 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A32 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A36 2.06286 -0.00000 0.00000 -0.00000 -0.00000 2.06286 A37 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A38 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A39 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A40 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A41 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A42 2.13005 -0.00000 0.00000 -0.00000 -0.00000 2.13005 A43 2.23315 0.00000 0.00000 0.00000 0.00000 2.23315 A44 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A46 1.96748 -0.00000 0.00000 -0.00000 -0.00000 1.96748 A47 2.18602 0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 0.00000 0.00000 0.00000 0.00000 2.12822 A49 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09827 A51 2.23222 0.00000 0.00000 0.00000 0.00000 2.23222 A52 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A53 2.09906 -0.00000 0.00000 -0.00000 -0.00000 2.09906 A54 2.18120 0.00000 0.00000 0.00000 0.00000 2.18120 A55 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A58 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A59 2.10374 -0.00000 0.00000 -0.00000 -0.00000 2.10374 A60 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 A61 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A62 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A64 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A65 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 -0.00000 0.00000 0.00000 0.00000 2.09570 A67 2.09027 0.00000 0.00000 0.00000 0.00000 2.09028 A68 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A71 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 A72 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A73 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01463 D2 3.06955 0.00000 0.00000 -0.00000 -0.00000 3.06955 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D5 -2.98224 -0.00000 0.00000 -0.00000 -0.00000 -2.98224 D6 -0.93786 -0.00000 0.00000 -0.00000 -0.00000 -0.93787 D7 1.21034 -0.00000 0.00000 -0.00000 -0.00000 1.21034 D8 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D10 -0.01171 -0.00000 0.00000 -0.00000 -0.00000 -0.01171 D11 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D12 -0.01327 -0.00000 0.00000 -0.00000 -0.00000 -0.01327 D13 -3.03323 -0.00000 0.00000 -0.00000 -0.00000 -3.03324 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12515 0.00000 0.00000 0.00000 0.00000 -3.12515 D16 0.01662 0.00000 0.00000 0.00000 0.00000 0.01662 D17 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D18 3.02324 0.00000 0.00000 0.00000 0.00000 3.02324 D19 -0.12201 -0.00000 0.00000 -0.00000 -0.00000 -0.12201 D20 1.72657 -0.00000 0.00000 -0.00000 -0.00000 1.72657 D21 -0.39137 -0.00000 0.00000 -0.00000 -0.00000 -0.39137 D22 -2.47076 -0.00000 0.00000 -0.00000 -0.00000 -2.47076 D23 -1.26728 0.00000 0.00000 0.00000 0.00000 -1.26728 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81858 0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 0.00000 0.00000 -3.06632 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13138 D30 1.18762 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88700 -0.00000 0.00000 -0.00000 -0.00000 -0.88700 D32 -2.98626 -0.00000 0.00000 -0.00000 -0.00000 -2.98627 D33 -3.00492 0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20365 0.00000 0.00000 -0.00000 -0.00000 1.20365 D35 -0.89562 -0.00000 0.00000 -0.00000 -0.00000 -0.89562 D36 -0.91289 -0.00000 0.00000 -0.00000 -0.00000 -0.91289 D37 -2.98750 -0.00000 0.00000 -0.00000 -0.00000 -2.98750 D38 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D39 -0.08394 0.00000 0.00000 0.00000 0.00000 -0.08393 D40 -3.10300 0.00000 0.00000 0.00000 0.00000 -3.10299 D41 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 D42 -1.10778 0.00000 0.00000 0.00000 0.00000 -1.10777 D43 -2.25978 0.00000 0.00000 0.00000 0.00000 -2.25978 D44 1.00435 0.00000 0.00000 0.00000 0.00000 1.00435 D45 0.20841 -0.00000 0.00000 0.00000 0.00000 0.20841 D46 -2.95866 -0.00000 0.00000 0.00000 0.00000 -2.95866 D47 -1.81568 0.00000 0.00000 0.00000 0.00000 -1.81568 D48 1.30043 0.00000 0.00000 0.00000 0.00000 1.30043 D49 2.37496 -0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 -0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 0.00000 0.00000 0.00000 0.00000 -3.04061 D52 0.04460 0.00000 0.00000 -0.00000 -0.00000 0.04460 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06762 -0.00000 0.00000 -0.00000 -0.00000 3.06762 D55 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03143 0.00000 0.00000 0.00000 0.00000 -3.03143 D58 0.04821 -0.00000 0.00000 -0.00000 -0.00000 0.04821 D59 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 0.00000 0.00000 0.00000 0.00000 0.05676 D62 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12009 D64 0.05958 0.00000 0.00000 0.00000 0.00000 0.05958 D65 0.06013 -0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 0.00000 0.00000 0.00000 0.00000 -3.04339 D67 -0.02940 -0.00000 0.00000 -0.00000 -0.00000 -0.02940 D68 3.07227 -0.00000 0.00000 -0.00000 -0.00000 3.07226 D69 3.05379 -0.00000 0.00000 -0.00000 -0.00000 3.05379 D70 -0.02438 0.00000 0.00000 0.00000 0.00000 -0.02438 D71 0.03407 0.00000 0.00000 0.00000 0.00000 0.03407 D72 3.11325 -0.00000 0.00000 -0.00000 -0.00000 3.11325 D73 -3.08249 0.00000 0.00000 0.00000 0.00000 -3.08248 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D78 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D79 -3.08530 -0.00000 0.00000 -0.00000 -0.00000 -3.08530 D80 0.05332 -0.00000 0.00000 -0.00000 -0.00000 0.05332 D81 0.06295 0.00000 0.00000 -0.00000 -0.00000 0.06295 D82 -3.08161 0.00000 0.00000 -0.00000 -0.00000 -3.08161 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D88 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.024901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039431 7.367793 1.070482 3 9 0 2.829135 10.167629 4.825041 4 8 0 2.569218 5.935563 5.052258 5 1 0 1.619661 5.752537 5.047942 6 7 0 4.946099 6.168474 1.651884 7 7 0 4.798908 8.214960 2.636020 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082967 9.097253 16.079710 11 6 0 4.981600 7.522479 1.521257 12 6 0 4.720381 6.019766 2.946447 13 6 0 4.279633 7.531761 4.917416 14 6 0 2.760044 7.335107 5.157100 15 6 0 1.972656 8.099982 4.047887 16 6 0 1.291105 7.382836 3.062785 17 6 0 0.697458 8.074063 2.015407 18 6 0 0.724726 9.467959 1.939670 19 6 0 1.427035 10.159876 2.905615 20 6 0 2.046186 9.487041 3.924932 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086556 7.135458 7.626841 23 6 0 1.806295 5.512941 9.416027 24 6 0 1.626316 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202239 6.420529 12.213915 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711356 15.008025 32 1 0 5.156630 8.018915 0.576602 33 1 0 4.611103 5.090769 3.486677 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163323 9.958227 1.145484 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725712 4.634319 10.041642 38 1 0 1.378648 5.360148 12.066288 39 1 0 0.820880 6.176314 14.312920 40 1 0 0.583228 10.202001 12.801772 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565239 8.563830 5.111608 43 1 0 4.819271 6.868625 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318403 0.000000 3 F 5.680590 5.451444 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811283 4.574535 4.583181 0.967045 0.000000 6 N 6.769586 5.084465 5.526636 4.155281 4.771940 7 N 6.438766 5.081459 3.533375 4.000672 4.689191 8 N 5.231346 5.231850 3.683921 2.862069 3.676958 9 N 2.618086 7.917235 4.765677 4.222533 4.236160 10 N 9.345165 15.108602 11.634204 11.738076 11.629637 11 C 7.188321 4.965094 4.748149 4.561344 5.183902 12 C 5.498218 5.219934 4.930588 3.011484 3.755284 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332759 4.909507 2.852756 1.416380 1.953694 15 C 4.632074 3.624694 2.369111 2.459544 2.575891 16 C 5.205000 2.352910 3.636778 2.772395 2.589724 17 C 6.537669 1.350815 4.101354 4.159223 3.928895 18 C 7.283958 2.373987 3.639154 5.056499 4.926117 19 C 6.880242 3.617857 2.377003 4.874165 4.904214 20 C 5.647628 4.082422 1.373465 3.762635 3.922958 21 C 2.818175 5.913914 2.882990 2.402343 2.654051 22 C 1.786531 6.872448 4.194706 2.881178 2.963306 23 C 1.689117 8.729857 6.617361 4.450072 4.378630 24 C 2.566713 8.874205 6.086220 4.913886 4.864967 25 C 3.989142 10.145243 7.094721 6.368340 6.295224 26 C 4.666963 11.243910 8.442926 7.307061 7.209134 27 C 6.045628 12.453306 9.466059 8.649031 8.542148 28 C 6.761899 12.676990 9.337671 9.151841 9.055058 29 C 6.320025 11.718830 8.141145 8.427841 8.352429 30 C 5.016387 10.429678 6.934191 7.046038 6.985283 31 C 8.180108 14.005492 10.582215 10.572043 10.468134 32 H 8.233403 5.182047 5.299382 5.573739 6.135105 33 H 4.938931 5.650047 5.544469 2.708139 3.438636 34 H 4.889126 2.570505 4.529902 2.407678 2.087348 35 H 8.316921 2.594480 4.548576 6.101889 5.919285 36 H 3.767548 6.177558 2.218292 3.380259 3.604711 37 H 2.421192 9.528753 7.684269 5.224815 5.118466 38 H 4.364521 11.257526 8.812005 7.137589 7.033437 39 H 6.726703 13.318875 10.487302 9.427327 9.308998 40 H 7.160564 12.081044 8.286949 9.066511 8.999656 41 H 4.978880 9.735252 6.004450 6.624206 6.588887 42 H 4.804755 6.184185 2.380830 3.300820 4.072329 43 H 3.743268 6.602612 3.929572 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504515 14.274149 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441019 12 C 1.322482 2.218424 1.350207 6.763778 14.263910 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359606 2.473583 3.782950 11.383115 15 C 4.279359 3.161374 2.852202 4.756780 12.220075 16 C 4.101743 3.630322 3.390047 5.755150 13.184808 17 C 4.670585 4.150531 4.318608 6.864397 14.114855 18 C 5.365577 4.319013 4.795010 7.139497 14.159449 19 C 5.466896 3.901912 4.402547 6.369524 13.285046 20 C 4.958743 3.294991 3.464146 5.173919 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888291 6.731332 2.312875 7.760272 24 C 8.812699 7.940206 6.932337 1.342707 6.856922 25 C 10.228292 9.238923 8.288299 2.435822 5.391803 26 C 11.208770 10.387111 9.351271 3.715934 4.833425 27 C 12.528551 11.609272 10.620407 4.858049 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122592 10.821661 10.057998 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347821 33 H 2.154098 3.243371 2.132969 6.569189 13.969266 34 H 3.952919 4.049008 3.541311 5.920644 13.362064 35 H 6.123203 5.171975 5.774402 8.118335 14.959240 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116610 8.781160 7.568025 3.348408 7.686004 38 H 11.038112 10.429673 9.303456 4.070244 5.634918 39 H 13.316130 12.503230 11.463936 5.821131 3.492556 40 H 12.634239 11.183149 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096017 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688727 11.860631 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692076 3.520388 2.558557 1.396151 17 C 4.347677 4.612036 4.641953 3.830216 2.399537 18 C 4.699036 5.372978 5.025256 4.363878 2.805935 19 C 4.637591 5.290398 4.369399 3.850379 2.417779 20 C 4.272448 4.486730 3.129925 2.580436 1.394438 21 C 5.617284 4.626074 2.490397 1.476988 2.480293 22 C 6.768251 5.485243 3.508223 2.567697 3.708394 23 C 8.743466 7.113665 5.516387 4.729523 5.961323 24 C 8.945352 7.553559 5.586366 4.790434 5.882516 25 C 10.300560 8.972209 6.902219 6.157123 7.164982 26 C 11.394332 9.920881 7.996504 7.284356 8.372461 27 C 12.660489 11.245226 9.237014 8.547558 9.577741 28 C 12.942742 11.707151 9.525414 8.844320 9.743128 29 C 11.996417 10.921217 8.632261 7.946893 8.731967 30 C 10.656280 9.554748 7.294077 6.573824 7.396124 31 C 14.310889 13.109828 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711060 33 H 3.148549 1.080197 2.848742 3.354666 4.041252 34 H 4.213324 3.476444 3.751891 2.774803 2.171173 35 H 5.412011 6.286630 6.087629 5.451311 3.892391 36 H 5.901756 5.250854 2.937148 2.194520 2.702118 37 H 9.567614 7.824915 6.416804 5.676518 6.927979 38 H 11.351415 9.735182 8.014860 7.317485 8.494368 39 H 13.518520 12.017791 10.103251 9.430386 10.507044 40 H 12.400627 11.477568 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689919 5.971742 6.660440 42 H 3.761434 3.344287 1.088324 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784804 2.382303 1.380231 0.000000 20 C 2.396064 2.731641 2.384929 1.369329 0.000000 21 C 3.618097 4.776330 5.095112 4.359752 3.052461 22 C 4.639455 5.856514 6.295955 5.645533 4.385852 23 C 6.642711 7.909364 8.526891 8.007703 6.782561 24 C 6.752822 7.920938 8.319730 7.636381 6.439454 25 C 8.075012 9.173139 9.463642 8.710536 7.569768 26 C 9.202016 10.344010 10.727299 10.033827 8.878230 27 C 10.442206 11.533758 11.834371 11.091077 9.978047 28 C 10.691973 11.687696 11.826159 10.991869 9.952281 29 C 9.744248 10.670133 10.696734 9.801565 8.808061 30 C 8.406717 9.377352 9.465034 8.595664 7.547601 31 C 12.056046 13.013004 13.095735 12.236693 11.239645 32 H 4.639827 4.685874 4.857928 4.890594 4.800164 33 H 4.056556 5.136273 6.054499 6.014298 5.108628 34 H 1.083201 2.136613 3.404186 3.866788 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390063 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513167 8.792588 9.487255 9.030165 7.814458 38 H 9.228325 10.433099 10.947607 10.342033 9.151968 39 H 11.324413 12.443693 12.803963 12.098048 10.971443 40 H 10.163496 10.994855 10.887796 9.932155 9.024949 41 H 7.731906 8.627434 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154768 2.933623 43 H 4.374894 5.592621 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794753 2.431521 0.000000 24 C 3.530335 2.226028 1.403068 0.000000 25 C 4.806673 3.603146 2.544110 1.465280 0.000000 26 C 6.021347 4.725927 3.002794 2.502017 1.402801 27 C 7.222911 5.984651 4.386772 3.770877 2.422781 28 C 7.426915 6.336279 5.207023 4.263444 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803375 7.745791 6.605663 5.688063 4.222937 32 H 6.533242 7.740267 9.779575 9.931894 11.266551 33 H 4.651993 5.262609 6.572851 7.190741 8.629930 34 H 3.915671 4.709713 6.421582 6.752851 8.134616 35 H 6.147683 7.326311 9.532146 9.297480 10.397513 36 H 1.085000 2.084954 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236687 2.927994 38 H 6.194448 4.833379 2.688887 2.736928 2.166066 39 H 8.155639 6.872084 5.038915 4.647195 3.406719 40 H 6.972991 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809267 5.953799 5.780577 6.968553 43 H 2.784384 3.413960 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643222 13.874239 12.881841 11.556101 33 H 9.463260 10.815899 11.394924 10.719898 9.354731 34 H 9.148305 10.440448 10.827153 9.991556 8.635997 35 H 11.666397 12.739978 12.683189 11.530057 10.339436 36 H 6.254865 7.331117 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408412 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876103 3.398594 2.145859 1.084405 42 H 8.145322 9.299217 9.439636 8.449033 7.165467 43 H 7.553410 8.811306 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216549 4.935427 3.589823 0.000000 35 H 13.919693 5.386806 6.996863 4.274207 0.000000 36 H 8.643679 6.717078 5.448180 4.528305 5.949245 37 H 6.572116 10.621379 7.176447 7.186522 10.484593 38 H 4.577357 12.383662 9.172298 9.049493 11.911478 39 H 2.671287 14.521720 11.521793 11.255500 13.715561 40 H 2.673234 13.233921 11.363075 10.509661 11.666397 41 H 4.593534 10.819577 8.944428 8.074455 9.456692 42 H 10.759585 4.605753 3.834665 4.499836 6.086982 43 H 10.581140 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718258 6.914421 8.293704 10.216878 8.813549 43 H 3.393003 5.857317 7.480114 9.613335 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4506959872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2160 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1765 1269. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001588 0.000000229 0.000000703 2 9 0.000001922 -0.000000137 -0.000000855 3 9 0.000002232 -0.000000631 -0.000000081 4 8 -0.000000243 -0.000000541 0.000000480 5 1 -0.000000278 -0.000000071 0.000000130 6 7 0.000001164 -0.000002499 0.000001239 7 7 0.000002058 -0.000002211 0.000000865 8 7 0.000000880 -0.000001964 0.000000896 9 7 -0.000000598 0.000000313 -0.000000068 10 7 -0.000002518 0.000002855 -0.000001079 11 6 0.000001797 -0.000002541 0.000001037 12 6 0.000000697 -0.000002106 0.000001286 13 6 0.000000657 -0.000001491 0.000000857 14 6 0.000000385 -0.000000681 0.000000366 15 6 0.000001501 -0.000000709 0.000000121 16 6 0.000001306 -0.000000314 -0.000000287 17 6 0.000001998 -0.000000229 -0.000000618 18 6 0.000002587 -0.000000737 -0.000001124 19 6 0.000002941 0.000001050 -0.000000719 20 6 0.000002093 -0.000001073 -0.000000381 21 6 0.000000263 -0.000000284 0.000000233 22 6 -0.000000439 0.000000206 -0.000000004 23 6 -0.000001923 0.000000711 -0.000000047 24 6 -0.000001465 0.000001069 -0.000000187 25 6 -0.000001661 0.000001256 -0.000000314 26 6 -0.000002524 0.000001538 -0.000000200 27 6 -0.000002765 0.000001953 -0.000000331 28 6 -0.000002105 0.000002049 -0.000000719 29 6 -0.000001244 0.000001863 -0.000000825 30 6 -0.000001020 0.000001374 -0.000000632 31 6 -0.000002348 0.000002555 -0.000000797 32 1 0.000002521 -0.000002810 0.000000996 33 1 -0.000000092 -0.000001954 0.000001368 34 1 0.000000694 -0.000000285 -0.000000078 35 1 0.000003306 0.000000026 -0.000001265 36 1 0.000000835 -0.000000213 -0.000000221 37 1 -0.000002688 0.000000940 0.000000323 38 1 -0.000003064 0.000001452 0.000000163 39 1 -0.000003435 0.000002137 -0.000000213 40 1 -0.000000748 0.000001972 -0.000001072 41 1 -0.000000371 0.000001230 -0.000000681 42 1 0.000001182 -0.000001644 0.000000666 43 1 0.000000097 -0.000001654 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000110 Search for a local minimum. Step number 33 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= 3.37D-11 DEPred=-4.02D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00557 0.00644 0.00952 0.01139 Eigenvalues --- 0.01244 0.01517 0.01581 0.01659 0.01800 Eigenvalues --- 0.01808 0.01829 0.01979 0.02039 0.02046 Eigenvalues --- 0.02060 0.02119 0.02127 0.02135 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02273 0.02288 0.02383 0.02439 0.02454 Eigenvalues --- 0.02466 0.03135 0.03654 0.04507 0.05294 Eigenvalues --- 0.05530 0.06081 0.06581 0.07102 0.07480 Eigenvalues --- 0.08522 0.08562 0.09212 0.12676 0.13288 Eigenvalues --- 0.15197 0.15372 0.15857 0.15982 0.15994 Eigenvalues --- 0.16002 0.16005 0.16026 0.16033 0.16153 Eigenvalues --- 0.16412 0.17482 0.20342 0.21367 0.22101 Eigenvalues --- 0.22944 0.23195 0.23435 0.23631 0.23918 Eigenvalues --- 0.24044 0.24219 0.24662 0.24885 0.24962 Eigenvalues --- 0.25028 0.25126 0.25842 0.26084 0.26233 Eigenvalues --- 0.26669 0.30761 0.32235 0.33768 0.34095 Eigenvalues --- 0.34275 0.34666 0.34858 0.35031 0.35103 Eigenvalues --- 0.35144 0.35187 0.35283 0.35489 0.35669 Eigenvalues --- 0.35838 0.36314 0.36828 0.37772 0.39643 Eigenvalues --- 0.40372 0.41361 0.41623 0.41845 0.42323 Eigenvalues --- 0.43352 0.43711 0.44387 0.45111 0.45398 Eigenvalues --- 0.45804 0.46469 0.46680 0.46811 0.48986 Eigenvalues --- 0.49075 0.50942 0.51182 0.51570 0.52242 Eigenvalues --- 0.53111 0.54096 0.54592 0.55195 0.56125 Eigenvalues --- 0.59009 0.65742 1.22412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.73760896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43826248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 -0.00000 0.00000 -0.00000 -0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93076 -0.00000 0.00000 0.00000 0.00000 2.93076 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 0.00000 -0.00000 -0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60791 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13006 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 0.00000 0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 0.00000 0.00000 -0.93786 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21035 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 -0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 -0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 0.00000 0.00000 0.00000 0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10300 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 0.00000 0.00000 0.00000 0.00000 2.37496 D50 -0.79211 0.00000 0.00000 0.00000 0.00000 -0.79211 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 -0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 0.00000 0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 -0.00000 0.00000 -0.00000 -0.00000 0.06013 D66 -3.04339 -0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07227 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05380 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 0.00000 0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.935677D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6891 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3802 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7419 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6409 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1405 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7027 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7675 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6551 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1342 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8818 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8283 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0153 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1537 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5532 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1236 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3228 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3664 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8146 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5171 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4751 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0988 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5573 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2328 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3283 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2408 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8065 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6457 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4497 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7396 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5741 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3247 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0341 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7462 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1421 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4076 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.574 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9826 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1932 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6118 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1566 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.312 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7217 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1399 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.043 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9502 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0427 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9927 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7282 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2497 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9382 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8788 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2217 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8968 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7583 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2674 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9733 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4543 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5036 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.042 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7258 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5354 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.738 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7742 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3639 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8618 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.951 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9744 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0745 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7639 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8136 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4225 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7431 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9667 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2902 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.001 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0097 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.838 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8723 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3072 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7676 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8697 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7358 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3475 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1836 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5869 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6709 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5513 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7605 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7916 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3576 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0577 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9523 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2574 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.219 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9907 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9251 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.424 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.564 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.61 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0409 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9009 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1471 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6872 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4147 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0454 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8212 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1004 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1695 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9639 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3153 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3045 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1711 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5497 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8091 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7884 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5085 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4708 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4756 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.545 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9412 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5187 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0307 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5094 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0751 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3848 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2139 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5554 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7616 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6129 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6883 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7621 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8933 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0816 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.252 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9362 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.768 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4134 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.445 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3735 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6846 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0278 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9695 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3969 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.952 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3761 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6134 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1893 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2781 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9151 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.131 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.506 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7748 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.055 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6069 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5633 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9247 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2499 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0941 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5807 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9334 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0878 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0994 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9217 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0366 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9184 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6439 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2379 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9365 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8654 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0118 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9878 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9312 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0684 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0471 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9533 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039431 7.367793 1.070482 3 9 0 2.829135 10.167629 4.825041 4 8 0 2.569218 5.935563 5.052258 5 1 0 1.619661 5.752537 5.047942 6 7 0 4.946099 6.168474 1.651884 7 7 0 4.798908 8.214960 2.636020 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082967 9.097253 16.079710 11 6 0 4.981600 7.522479 1.521257 12 6 0 4.720381 6.019766 2.946447 13 6 0 4.279633 7.531761 4.917416 14 6 0 2.760044 7.335107 5.157100 15 6 0 1.972656 8.099982 4.047887 16 6 0 1.291105 7.382836 3.062785 17 6 0 0.697458 8.074063 2.015407 18 6 0 0.724726 9.467959 1.939670 19 6 0 1.427035 10.159876 2.905615 20 6 0 2.046186 9.487041 3.924932 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086556 7.135458 7.626841 23 6 0 1.806295 5.512941 9.416027 24 6 0 1.626316 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202239 6.420529 12.213915 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711356 15.008025 32 1 0 5.156630 8.018915 0.576602 33 1 0 4.611103 5.090769 3.486677 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163323 9.958227 1.145484 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725712 4.634319 10.041642 38 1 0 1.378648 5.360148 12.066288 39 1 0 0.820880 6.176314 14.312920 40 1 0 0.583228 10.202001 12.801772 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565239 8.563830 5.111608 43 1 0 4.819271 6.868625 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318403 0.000000 3 F 5.680590 5.451444 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811283 4.574535 4.583181 0.967045 0.000000 6 N 6.769586 5.084465 5.526636 4.155281 4.771940 7 N 6.438766 5.081459 3.533375 4.000672 4.689191 8 N 5.231346 5.231850 3.683921 2.862069 3.676958 9 N 2.618086 7.917235 4.765677 4.222533 4.236160 10 N 9.345165 15.108602 11.634204 11.738076 11.629637 11 C 7.188321 4.965094 4.748149 4.561344 5.183902 12 C 5.498218 5.219934 4.930588 3.011484 3.755284 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332759 4.909507 2.852756 1.416380 1.953694 15 C 4.632074 3.624694 2.369111 2.459544 2.575891 16 C 5.205000 2.352910 3.636778 2.772395 2.589724 17 C 6.537669 1.350815 4.101354 4.159223 3.928895 18 C 7.283958 2.373987 3.639154 5.056499 4.926117 19 C 6.880242 3.617857 2.377003 4.874165 4.904214 20 C 5.647628 4.082422 1.373465 3.762635 3.922958 21 C 2.818175 5.913914 2.882990 2.402343 2.654051 22 C 1.786531 6.872448 4.194706 2.881178 2.963306 23 C 1.689117 8.729857 6.617361 4.450072 4.378630 24 C 2.566713 8.874205 6.086220 4.913886 4.864967 25 C 3.989142 10.145243 7.094721 6.368340 6.295224 26 C 4.666963 11.243910 8.442926 7.307061 7.209134 27 C 6.045628 12.453306 9.466059 8.649031 8.542148 28 C 6.761899 12.676990 9.337671 9.151841 9.055058 29 C 6.320025 11.718830 8.141145 8.427841 8.352429 30 C 5.016387 10.429678 6.934191 7.046038 6.985283 31 C 8.180108 14.005492 10.582215 10.572043 10.468134 32 H 8.233403 5.182047 5.299382 5.573739 6.135105 33 H 4.938931 5.650047 5.544469 2.708139 3.438636 34 H 4.889126 2.570505 4.529902 2.407678 2.087348 35 H 8.316921 2.594480 4.548576 6.101889 5.919285 36 H 3.767548 6.177558 2.218292 3.380259 3.604711 37 H 2.421192 9.528753 7.684269 5.224815 5.118466 38 H 4.364521 11.257526 8.812005 7.137589 7.033437 39 H 6.726703 13.318875 10.487302 9.427327 9.308998 40 H 7.160564 12.081044 8.286949 9.066511 8.999656 41 H 4.978880 9.735252 6.004450 6.624206 6.588887 42 H 4.804755 6.184185 2.380830 3.300820 4.072329 43 H 3.743268 6.602612 3.929572 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504515 14.274149 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441019 12 C 1.322482 2.218424 1.350207 6.763778 14.263910 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359606 2.473583 3.782950 11.383115 15 C 4.279359 3.161374 2.852202 4.756780 12.220075 16 C 4.101743 3.630322 3.390047 5.755150 13.184808 17 C 4.670585 4.150531 4.318608 6.864397 14.114855 18 C 5.365577 4.319013 4.795010 7.139497 14.159449 19 C 5.466896 3.901912 4.402547 6.369524 13.285046 20 C 4.958743 3.294991 3.464146 5.173919 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888291 6.731332 2.312875 7.760272 24 C 8.812699 7.940206 6.932337 1.342707 6.856922 25 C 10.228292 9.238923 8.288299 2.435822 5.391803 26 C 11.208770 10.387111 9.351271 3.715934 4.833425 27 C 12.528551 11.609272 10.620407 4.858049 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122592 10.821661 10.057998 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347821 33 H 2.154098 3.243371 2.132969 6.569189 13.969266 34 H 3.952919 4.049008 3.541311 5.920644 13.362064 35 H 6.123203 5.171975 5.774402 8.118335 14.959240 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116610 8.781160 7.568025 3.348408 7.686004 38 H 11.038112 10.429673 9.303456 4.070244 5.634918 39 H 13.316130 12.503230 11.463936 5.821131 3.492556 40 H 12.634239 11.183149 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096017 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688727 11.860631 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692076 3.520388 2.558557 1.396151 17 C 4.347677 4.612036 4.641953 3.830216 2.399537 18 C 4.699036 5.372978 5.025256 4.363878 2.805935 19 C 4.637591 5.290398 4.369399 3.850379 2.417779 20 C 4.272448 4.486730 3.129925 2.580436 1.394438 21 C 5.617284 4.626074 2.490397 1.476988 2.480293 22 C 6.768251 5.485243 3.508223 2.567697 3.708394 23 C 8.743466 7.113665 5.516387 4.729523 5.961323 24 C 8.945352 7.553559 5.586366 4.790434 5.882516 25 C 10.300560 8.972209 6.902219 6.157123 7.164982 26 C 11.394332 9.920881 7.996504 7.284356 8.372461 27 C 12.660489 11.245226 9.237014 8.547558 9.577741 28 C 12.942742 11.707151 9.525414 8.844320 9.743128 29 C 11.996417 10.921217 8.632261 7.946893 8.731967 30 C 10.656280 9.554748 7.294077 6.573824 7.396124 31 C 14.310889 13.109828 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711060 33 H 3.148549 1.080197 2.848742 3.354666 4.041252 34 H 4.213324 3.476444 3.751891 2.774803 2.171173 35 H 5.412011 6.286630 6.087629 5.451311 3.892391 36 H 5.901756 5.250854 2.937148 2.194520 2.702118 37 H 9.567614 7.824915 6.416804 5.676518 6.927979 38 H 11.351415 9.735182 8.014860 7.317485 8.494368 39 H 13.518520 12.017791 10.103251 9.430386 10.507044 40 H 12.400627 11.477568 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689919 5.971742 6.660440 42 H 3.761434 3.344287 1.088324 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784804 2.382303 1.380231 0.000000 20 C 2.396064 2.731641 2.384929 1.369329 0.000000 21 C 3.618097 4.776330 5.095112 4.359752 3.052461 22 C 4.639455 5.856514 6.295955 5.645533 4.385852 23 C 6.642711 7.909364 8.526891 8.007703 6.782561 24 C 6.752822 7.920938 8.319730 7.636381 6.439454 25 C 8.075012 9.173139 9.463642 8.710536 7.569768 26 C 9.202016 10.344010 10.727299 10.033827 8.878230 27 C 10.442206 11.533758 11.834371 11.091077 9.978047 28 C 10.691973 11.687696 11.826159 10.991869 9.952281 29 C 9.744248 10.670133 10.696734 9.801565 8.808061 30 C 8.406717 9.377352 9.465034 8.595664 7.547601 31 C 12.056046 13.013004 13.095735 12.236693 11.239645 32 H 4.639827 4.685874 4.857928 4.890594 4.800164 33 H 4.056556 5.136273 6.054499 6.014298 5.108628 34 H 1.083201 2.136613 3.404186 3.866788 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390063 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513167 8.792588 9.487255 9.030165 7.814458 38 H 9.228325 10.433099 10.947607 10.342033 9.151968 39 H 11.324413 12.443693 12.803963 12.098048 10.971443 40 H 10.163496 10.994855 10.887796 9.932155 9.024949 41 H 7.731906 8.627434 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154768 2.933623 43 H 4.374894 5.592621 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794753 2.431521 0.000000 24 C 3.530335 2.226028 1.403068 0.000000 25 C 4.806673 3.603146 2.544110 1.465280 0.000000 26 C 6.021347 4.725927 3.002794 2.502017 1.402801 27 C 7.222911 5.984651 4.386772 3.770877 2.422781 28 C 7.426915 6.336279 5.207023 4.263444 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803375 7.745791 6.605663 5.688063 4.222937 32 H 6.533242 7.740267 9.779575 9.931894 11.266551 33 H 4.651993 5.262609 6.572851 7.190741 8.629930 34 H 3.915671 4.709713 6.421582 6.752851 8.134616 35 H 6.147683 7.326311 9.532146 9.297480 10.397513 36 H 1.085000 2.084954 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236687 2.927994 38 H 6.194448 4.833379 2.688887 2.736928 2.166066 39 H 8.155639 6.872084 5.038915 4.647195 3.406719 40 H 6.972991 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809267 5.953799 5.780577 6.968553 43 H 2.784384 3.413960 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643222 13.874239 12.881841 11.556101 33 H 9.463260 10.815899 11.394924 10.719898 9.354731 34 H 9.148305 10.440448 10.827153 9.991556 8.635997 35 H 11.666397 12.739978 12.683189 11.530057 10.339436 36 H 6.254865 7.331117 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408412 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876103 3.398594 2.145859 1.084405 42 H 8.145322 9.299217 9.439636 8.449033 7.165467 43 H 7.553410 8.811306 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216549 4.935427 3.589823 0.000000 35 H 13.919693 5.386806 6.996863 4.274207 0.000000 36 H 8.643679 6.717078 5.448180 4.528305 5.949245 37 H 6.572116 10.621379 7.176447 7.186522 10.484593 38 H 4.577357 12.383662 9.172298 9.049493 11.911478 39 H 2.671287 14.521720 11.521793 11.255500 13.715561 40 H 2.673234 13.233921 11.363075 10.509661 11.666397 41 H 4.593534 10.819577 8.944428 8.074455 9.456692 42 H 10.759585 4.605753 3.834665 4.499836 6.086982 43 H 10.581140 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718258 6.914421 8.293704 10.216878 8.813549 43 H 3.393003 5.857317 7.480114 9.613335 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542937 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60624 -24.52937 -24.52613 -19.02731 -14.28596 Alpha occ. eigenvalues -- -14.22068 -14.21950 -14.20164 -14.18980 -10.17493 Alpha occ. eigenvalues -- -10.15782 -10.15112 -10.14375 -10.13919 -10.13219 Alpha occ. eigenvalues -- -10.13154 -10.12814 -10.12092 -10.11772 -10.11725 Alpha occ. eigenvalues -- -10.11233 -10.10791 -10.09892 -10.09820 -10.09753 Alpha occ. eigenvalues -- -10.09402 -10.08931 -10.07881 -10.07427 -10.05464 Alpha occ. eigenvalues -- -7.95931 -5.87064 -5.86649 -5.86314 -1.20183 Alpha occ. eigenvalues -- -1.19354 -1.05137 -1.04098 -0.95903 -0.88073 Alpha occ. eigenvalues -- -0.87751 -0.85100 -0.83718 -0.81717 -0.79989 Alpha occ. eigenvalues -- -0.79791 -0.77363 -0.74148 -0.74024 -0.71602 Alpha occ. eigenvalues -- -0.70870 -0.68462 -0.63881 -0.62589 -0.60026 Alpha occ. eigenvalues -- -0.59715 -0.58285 -0.57683 -0.56719 -0.55820 Alpha occ. eigenvalues -- -0.54455 -0.53239 -0.51457 -0.50960 -0.49878 Alpha occ. eigenvalues -- -0.49136 -0.47850 -0.46702 -0.46145 -0.45822 Alpha occ. eigenvalues -- -0.44479 -0.43475 -0.42587 -0.42462 -0.41942 Alpha occ. eigenvalues -- -0.41703 -0.40830 -0.40647 -0.40158 -0.39632 Alpha occ. eigenvalues -- -0.39087 -0.39000 -0.38536 -0.38167 -0.37942 Alpha occ. eigenvalues -- -0.37226 -0.35540 -0.35125 -0.33985 -0.33852 Alpha occ. eigenvalues -- -0.33611 -0.33522 -0.32517 -0.31826 -0.31253 Alpha occ. eigenvalues -- -0.30586 -0.29928 -0.29414 -0.28402 -0.27537 Alpha occ. eigenvalues -- -0.27269 -0.25885 -0.25379 -0.24980 -0.24013 Alpha occ. eigenvalues -- -0.23772 -0.21395 -0.17861 Alpha virt. eigenvalues -- -0.16818 -0.09760 -0.05202 -0.04181 -0.03079 Alpha virt. eigenvalues -- -0.02464 -0.01488 -0.01331 -0.00241 0.00535 Alpha virt. eigenvalues -- 0.01765 0.04860 0.06885 0.07174 0.08325 Alpha virt. eigenvalues -- 0.08885 0.10280 0.10651 0.10872 0.11837 Alpha virt. eigenvalues -- 0.12983 0.13241 0.13398 0.13653 0.14186 Alpha virt. eigenvalues -- 0.14900 0.15524 0.15758 0.16566 0.16784 Alpha virt. eigenvalues -- 0.17848 0.18315 0.19144 0.19628 0.20403 Alpha virt. eigenvalues -- 0.21238 0.21690 0.23060 0.23754 0.23981 Alpha virt. eigenvalues -- 0.25195 0.27287 0.27638 0.28152 0.28355 Alpha virt. eigenvalues -- 0.30678 0.31232 0.32353 0.33635 0.34375 Alpha virt. eigenvalues -- 0.35266 0.36491 0.36806 0.37840 0.38635 Alpha virt. eigenvalues -- 0.39023 0.39950 0.42753 0.44154 0.44994 Alpha virt. eigenvalues -- 0.46043 0.47180 0.47683 0.48543 0.48879 Alpha virt. eigenvalues -- 0.49286 0.50363 0.51030 0.51853 0.52052 Alpha virt. eigenvalues -- 0.52710 0.53194 0.53256 0.53614 0.54243 Alpha virt. eigenvalues -- 0.54650 0.55084 0.55532 0.56518 0.56636 Alpha virt. eigenvalues -- 0.57278 0.57708 0.57858 0.58369 0.58941 Alpha virt. eigenvalues -- 0.59350 0.59588 0.60097 0.60588 0.61098 Alpha virt. eigenvalues -- 0.62163 0.62606 0.63216 0.63943 0.64290 Alpha virt. eigenvalues -- 0.64624 0.64723 0.65355 0.65546 0.65863 Alpha virt. eigenvalues -- 0.68998 0.69058 0.69322 0.69661 0.70856 Alpha virt. eigenvalues -- 0.71000 0.71309 0.72313 0.73333 0.74180 Alpha virt. eigenvalues -- 0.74532 0.75075 0.75507 0.75959 0.76461 Alpha virt. eigenvalues -- 0.76912 0.77413 0.77789 0.77968 0.79190 Alpha virt. eigenvalues -- 0.80004 0.80630 0.81108 0.81465 0.82238 Alpha virt. eigenvalues -- 0.82690 0.82809 0.83735 0.84161 0.84547 Alpha virt. eigenvalues -- 0.85030 0.85741 0.86313 0.86583 0.86893 Alpha virt. eigenvalues -- 0.87723 0.88662 0.89142 0.89728 0.90924 Alpha virt. eigenvalues -- 0.91257 0.91739 0.92667 0.93957 0.95347 Alpha virt. eigenvalues -- 0.96779 0.97084 0.98380 0.99034 1.00612 Alpha virt. eigenvalues -- 1.01068 1.01989 1.03400 1.04555 1.05820 Alpha virt. eigenvalues -- 1.06886 1.08428 1.09795 1.10233 1.12208 Alpha virt. eigenvalues -- 1.12905 1.14325 1.15212 1.16035 1.16904 Alpha virt. eigenvalues -- 1.18370 1.19434 1.19582 1.20609 1.21276 Alpha virt. eigenvalues -- 1.21697 1.22812 1.23314 1.24179 1.25825 Alpha virt. eigenvalues -- 1.26917 1.27269 1.27747 1.28301 1.29633 Alpha virt. eigenvalues -- 1.30091 1.31759 1.32572 1.32873 1.33013 Alpha virt. eigenvalues -- 1.33267 1.33649 1.35466 1.35656 1.36116 Alpha virt. eigenvalues -- 1.36636 1.37690 1.38863 1.39569 1.39995 Alpha virt. eigenvalues -- 1.40875 1.43237 1.43900 1.44658 1.45253 Alpha virt. eigenvalues -- 1.46702 1.46954 1.47544 1.48840 1.49570 Alpha virt. eigenvalues -- 1.50377 1.51440 1.53150 1.53589 1.55644 Alpha virt. eigenvalues -- 1.56566 1.58094 1.60844 1.61495 1.63530 Alpha virt. eigenvalues -- 1.65651 1.66991 1.67872 1.68134 1.71179 Alpha virt. eigenvalues -- 1.71579 1.72451 1.73998 1.74640 1.74867 Alpha virt. eigenvalues -- 1.75588 1.76818 1.77545 1.78231 1.79054 Alpha virt. eigenvalues -- 1.79492 1.80872 1.81516 1.82347 1.83036 Alpha virt. eigenvalues -- 1.83503 1.85460 1.85602 1.85820 1.86736 Alpha virt. eigenvalues -- 1.87584 1.87947 1.89258 1.90291 1.90690 Alpha virt. eigenvalues -- 1.91208 1.91339 1.91807 1.93119 1.93818 Alpha virt. eigenvalues -- 1.94918 1.95806 1.96106 1.96521 1.96997 Alpha virt. eigenvalues -- 1.99211 1.99395 2.00669 2.01185 2.01745 Alpha virt. eigenvalues -- 2.03052 2.04340 2.05182 2.05206 2.06484 Alpha virt. eigenvalues -- 2.07090 2.07388 2.09037 2.10029 2.10659 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13565 2.15234 2.16264 Alpha virt. eigenvalues -- 2.17662 2.19702 2.21874 2.23115 2.23671 Alpha virt. eigenvalues -- 2.24162 2.25667 2.25841 2.27571 2.28234 Alpha virt. eigenvalues -- 2.28810 2.30036 2.30492 2.31223 2.31763 Alpha virt. eigenvalues -- 2.32398 2.33221 2.35141 2.36506 2.37610 Alpha virt. eigenvalues -- 2.38035 2.39182 2.40125 2.40411 2.40889 Alpha virt. eigenvalues -- 2.41749 2.44368 2.45142 2.45687 2.46811 Alpha virt. eigenvalues -- 2.47798 2.48214 2.48963 2.49473 2.51239 Alpha virt. eigenvalues -- 2.51845 2.52910 2.53634 2.54193 2.55200 Alpha virt. eigenvalues -- 2.56418 2.57622 2.57868 2.61173 2.61446 Alpha virt. eigenvalues -- 2.61669 2.62818 2.63223 2.64088 2.64681 Alpha virt. eigenvalues -- 2.65354 2.65924 2.66132 2.67891 2.68334 Alpha virt. eigenvalues -- 2.69338 2.69639 2.71406 2.72809 2.73455 Alpha virt. eigenvalues -- 2.74248 2.77098 2.78583 2.80287 2.81119 Alpha virt. eigenvalues -- 2.83078 2.83330 2.85045 2.85631 2.86626 Alpha virt. eigenvalues -- 2.88103 2.91015 2.92497 2.93857 2.96772 Alpha virt. eigenvalues -- 2.97933 2.99812 3.01488 3.02689 3.07371 Alpha virt. eigenvalues -- 3.10203 3.10682 3.11566 3.12407 3.16978 Alpha virt. eigenvalues -- 3.18964 3.21217 3.22108 3.24415 3.26580 Alpha virt. eigenvalues -- 3.30379 3.30744 3.35438 3.37941 3.40349 Alpha virt. eigenvalues -- 3.45038 3.45246 3.45995 3.47741 3.48714 Alpha virt. eigenvalues -- 3.49175 3.54102 3.55211 3.57070 3.70926 Alpha virt. eigenvalues -- 3.85677 3.89224 4.01446 4.11795 4.12850 Alpha virt. eigenvalues -- 4.13743 4.17055 4.18688 4.20345 4.22403 Alpha virt. eigenvalues -- 4.23139 4.25849 4.26669 4.30204 4.32654 Alpha virt. eigenvalues -- 4.36607 4.39785 4.42100 4.46240 4.49833 Alpha virt. eigenvalues -- 4.50682 4.51184 4.55566 4.61169 4.71113 Alpha virt. eigenvalues -- 4.73617 4.78728 4.87423 4.99465 5.25530 Alpha virt. eigenvalues -- 5.53402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271357 -0.000000 -0.000004 0.018400 -0.003638 0.000000 2 F -0.000000 9.160174 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191317 0.000010 0.000002 -0.000000 4 O 0.018400 0.000000 0.000010 8.254592 0.287138 -0.000067 5 H -0.003638 0.000001 0.000002 0.287138 0.368963 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796745 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069371 8 N -0.000033 -0.000000 -0.000417 -0.000801 -0.000182 -0.082203 9 N -0.069337 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443223 12 C 0.000008 -0.000000 -0.000011 0.003177 -0.000262 0.499741 13 C -0.000359 0.000000 -0.001467 -0.068496 0.007866 0.005591 14 C -0.001074 -0.000022 -0.002655 0.184699 -0.017562 -0.000030 15 C 0.000634 0.003912 -0.055006 -0.036630 -0.005092 -0.000084 16 C 0.000007 -0.036467 0.002216 -0.001909 0.001861 -0.000372 17 C -0.000004 0.245086 0.000106 0.000906 0.000041 -0.000042 18 C 0.000000 -0.039213 0.002024 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003962 -0.036585 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221901 0.002176 0.000245 0.000021 21 C -0.070381 0.000000 -0.001294 -0.050974 -0.004369 -0.000001 22 C 0.245697 0.000000 0.000807 -0.006689 0.001218 0.000000 23 C 0.302784 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074229 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.039332 33 H 0.000031 0.000000 0.000000 0.003144 -0.000116 -0.027332 34 H -0.000004 -0.001151 -0.000018 0.008622 -0.001436 0.000044 35 H -0.000000 -0.000061 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003972 -0.000000 0.015049 0.002598 0.000016 -0.000000 37 H -0.028175 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009804 0.002713 -0.000182 -0.000177 43 H 0.000666 -0.000000 0.000139 -0.001500 -0.000191 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069337 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000801 0.000212 0.000000 0.000001 0.003177 5 H -0.000001 -0.000182 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069371 -0.082203 -0.000000 0.000000 0.443223 0.499741 7 N 6.831599 0.268772 -0.000000 0.000000 0.458772 -0.103139 8 N 0.268772 6.758442 0.000000 0.000000 -0.118565 0.373364 9 N -0.000000 0.000000 6.968560 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.738658 0.000000 0.000000 11 C 0.458772 -0.118565 0.000000 0.000000 4.736343 -0.128478 12 C -0.103139 0.373364 0.000000 0.000000 -0.128478 4.730840 13 C -0.046751 0.224263 -0.000015 -0.000000 0.008957 -0.038941 14 C -0.001709 -0.043312 0.002290 -0.000000 -0.000056 -0.002355 15 C 0.000011 -0.011445 -0.000066 -0.000000 0.000285 0.000238 16 C -0.001054 0.003723 0.000000 0.000000 0.000174 0.002041 17 C 0.000194 -0.000208 -0.000000 0.000000 0.000405 -0.000030 18 C -0.000141 0.000066 0.000000 0.000000 0.000043 0.000001 19 C 0.000133 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002878 -0.001439 -0.000010 0.000000 -0.000044 0.000003 21 C -0.000111 0.004410 -0.049412 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365026 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113194 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456840 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061821 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004389 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000282 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091481 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008498 -0.000094 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878346 0.000000 0.000000 32 H -0.046031 0.004923 -0.000000 0.000000 0.404371 0.006095 33 H 0.002783 -0.040061 -0.000000 0.000000 0.005746 0.390498 34 H -0.000042 0.000100 0.000000 0.000000 -0.000020 0.000591 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000005 -0.000004 0.000623 0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003388 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000006 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000707 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000696 -0.000000 0.000000 41 H -0.000000 0.000000 0.013107 -0.000000 0.000000 0.000000 42 H 0.003266 -0.030614 0.000002 0.000000 -0.000117 0.003517 43 H 0.002463 -0.035605 -0.000021 0.000000 -0.000242 -0.001472 13 14 15 16 17 18 1 S -0.000359 -0.001074 0.000634 0.000007 -0.000004 0.000000 2 F 0.000000 -0.000022 0.003912 -0.036467 0.245086 -0.039213 3 F -0.001467 -0.002655 -0.055006 0.002216 0.000106 0.002024 4 O -0.068496 0.184699 -0.036630 -0.001909 0.000906 -0.000004 5 H 0.007866 -0.017562 -0.005092 0.001861 0.000041 -0.000024 6 N 0.005591 -0.000030 -0.000084 -0.000372 -0.000042 -0.000001 7 N -0.046751 -0.001709 0.000011 -0.001054 0.000194 -0.000141 8 N 0.224263 -0.043312 -0.011445 0.003723 -0.000208 0.000066 9 N -0.000015 0.002290 -0.000066 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008957 -0.000056 0.000285 0.000174 0.000405 0.000043 12 C -0.038941 -0.002355 0.000238 0.002041 -0.000030 0.000001 13 C 5.040249 0.335217 -0.076050 -0.006933 0.000051 -0.000067 14 C 0.335217 4.892150 0.256032 -0.042679 0.003394 -0.000356 15 C -0.076050 0.256032 5.228871 0.436379 -0.035571 -0.014825 16 C -0.006933 -0.042679 0.436379 5.202688 0.498169 -0.081427 17 C 0.000051 0.003394 -0.035571 0.498169 4.485769 0.502441 18 C -0.000067 -0.000356 -0.014825 -0.081427 0.502441 5.099531 19 C 0.000926 0.007048 -0.065994 -0.054855 -0.030539 0.469414 20 C 0.000531 -0.044762 0.495277 -0.043656 -0.020507 -0.059852 21 C -0.073507 0.375843 -0.063419 0.002628 0.000106 -0.000107 22 C -0.001550 -0.032468 0.001814 0.000086 -0.000000 -0.000001 23 C -0.000002 0.000038 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000135 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000121 0.000002 -0.000005 0.000000 0.000004 0.000008 33 H 0.002023 -0.000190 0.000093 0.000028 -0.000001 0.000000 34 H -0.000625 -0.007368 -0.040115 0.364118 -0.019259 0.004970 35 H 0.000001 0.000012 0.000669 0.003963 -0.043161 0.366836 36 H -0.000702 -0.024479 -0.006796 -0.000180 0.000001 -0.000011 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.382999 -0.031085 -0.005578 0.000067 0.000011 -0.000008 43 H 0.390599 -0.038980 0.005312 0.000021 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000043 -0.070381 0.245697 0.302784 -0.074229 2 F 0.003962 0.000035 0.000000 0.000000 0.000000 0.000000 3 F -0.036585 0.221901 -0.001294 0.000807 0.000000 -0.000000 4 O -0.000096 0.002176 -0.050974 -0.006689 0.000571 0.000022 5 H 0.000018 0.000245 -0.004369 0.001218 -0.000113 -0.000001 6 N 0.000004 0.000021 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000133 0.002878 -0.000111 -0.000001 -0.000000 -0.000000 8 N -0.000297 -0.001439 0.004410 0.000004 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.049412 0.365026 -0.113194 0.456840 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000007 -0.000044 -0.000003 -0.000000 0.000000 -0.000000 12 C -0.000027 0.000003 0.000267 -0.000002 -0.000000 0.000000 13 C 0.000926 0.000531 -0.073507 -0.001550 -0.000002 0.000004 14 C 0.007048 -0.044762 0.375843 -0.032468 0.000038 -0.000135 15 C -0.065994 0.495277 -0.063419 0.001814 0.000005 0.000002 16 C -0.054855 -0.043656 0.002628 0.000086 -0.000000 -0.000000 17 C -0.030539 -0.020507 0.000106 -0.000000 -0.000000 0.000000 18 C 0.469414 -0.059852 -0.000107 -0.000001 -0.000000 -0.000000 19 C 5.370081 0.559266 0.000929 -0.000003 0.000000 0.000000 20 C 0.559266 4.533595 -0.003140 0.000160 -0.000000 0.000000 21 C 0.000929 -0.003140 5.216382 0.473955 0.004478 0.003614 22 C -0.000003 0.000160 0.473955 5.015143 -0.050510 -0.073355 23 C 0.000000 -0.000000 0.004478 -0.050510 5.493867 0.439407 24 C 0.000000 0.000000 0.003614 -0.073355 0.439407 4.653644 25 C 0.000000 0.000000 -0.000211 0.009842 -0.063754 0.375814 26 C -0.000000 0.000000 0.000004 -0.000062 -0.014855 -0.042706 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000155 0.005963 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000204 29 C 0.000000 -0.000000 -0.000000 -0.000009 -0.000209 0.006212 30 C -0.000000 -0.000000 -0.000010 0.000025 0.009972 -0.044862 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000008 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000030 -0.000000 0.000000 0.000000 34 H 0.000040 0.002598 0.000397 -0.000013 -0.000000 -0.000000 35 H -0.026775 0.001884 0.000001 -0.000000 0.000000 0.000000 36 H 0.000138 -0.000203 0.357426 -0.029864 0.000051 0.000348 37 H 0.000000 0.000000 -0.000075 0.002859 0.363385 -0.008805 38 H -0.000000 0.000000 0.000000 -0.000001 0.003568 -0.007999 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000144 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000129 41 H -0.000000 -0.000000 -0.000019 -0.000254 0.000475 -0.008775 42 H 0.000079 0.000471 -0.001466 0.000278 0.000000 0.000000 43 H -0.000001 0.000031 -0.002818 0.001088 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001577 0.000131 0.000001 -0.000001 0.000013 0.000102 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.061821 0.004389 -0.000125 0.000002 0.000529 -0.008498 10 N 0.000009 -0.000097 0.000282 -0.091481 0.000337 -0.000094 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000211 0.000004 -0.000000 -0.000000 -0.000000 -0.000010 22 C 0.009842 -0.000062 0.000003 0.000000 -0.000009 0.000025 23 C -0.063754 -0.014855 0.000155 -0.000003 -0.000209 0.009972 24 C 0.375814 -0.042706 0.005963 0.000204 0.006212 -0.044862 25 C 4.792197 0.536260 -0.034730 -0.016882 -0.038058 0.504346 26 C 0.536260 4.954059 0.513190 -0.045556 -0.043780 -0.060098 27 C -0.034730 0.513190 4.884870 0.527997 -0.032475 -0.043178 28 C -0.016882 -0.045556 0.527997 4.880129 0.523348 -0.044394 29 C -0.038058 -0.043780 -0.032475 0.523348 4.907192 0.497550 30 C 0.504346 -0.060098 -0.043178 -0.044394 0.497550 4.974582 31 C 0.000643 0.004661 -0.039549 0.270439 -0.039907 0.004228 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003283 0.001468 0.000081 -0.000000 0.000000 -0.000162 38 H -0.034715 0.372003 -0.025493 0.002355 0.000536 0.003586 39 H 0.001437 -0.023992 0.376351 -0.035530 0.003115 0.000491 40 H 0.001542 0.000415 0.003219 -0.036191 0.376720 -0.024060 41 H -0.036071 0.003506 0.000465 0.002459 -0.029865 0.376392 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000004 -0.000000 0.003972 2 F 0.000000 -0.000000 0.000000 -0.001151 -0.000061 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000018 -0.000013 0.015049 4 O 0.000000 0.000000 0.003144 0.008622 -0.000000 0.002598 5 H 0.000000 0.000000 -0.000116 -0.001436 0.000000 0.000016 6 N 0.000000 -0.039332 -0.027332 0.000044 0.000000 -0.000000 7 N 0.000000 -0.046031 0.002783 -0.000042 -0.000002 -0.000005 8 N 0.000000 0.004923 -0.040061 0.000100 -0.000000 -0.000004 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000623 10 N 0.878346 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404371 0.005746 -0.000020 0.000001 -0.000000 12 C 0.000000 0.006095 0.390498 0.000591 -0.000000 -0.000006 13 C 0.000000 -0.000121 0.002023 -0.000625 0.000001 -0.000702 14 C 0.000000 0.000002 -0.000190 -0.007368 0.000012 -0.024479 15 C -0.000000 -0.000005 0.000093 -0.040115 0.000669 -0.006796 16 C 0.000000 0.000000 0.000028 0.364118 0.003963 -0.000180 17 C 0.000000 0.000004 -0.000001 -0.019259 -0.043161 0.000001 18 C 0.000000 0.000008 0.000000 0.004970 0.366836 -0.000011 19 C -0.000000 0.000002 0.000000 0.000040 -0.026775 0.000138 20 C 0.000000 0.000001 -0.000005 0.002598 0.001884 -0.000203 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357426 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029864 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004661 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039549 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270439 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039907 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004228 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.648921 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496150 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.461018 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527151 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535631 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473274 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000169 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003583 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000003 -0.000000 -0.000055 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028175 0.000020 -0.000000 -0.000000 0.000060 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009804 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000182 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003266 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030614 9 N 0.003388 -0.000006 0.000001 -0.000004 0.013107 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000117 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.382999 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031085 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005578 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000067 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000471 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001466 22 C 0.002859 -0.000001 -0.000000 0.000000 -0.000254 0.000278 23 C 0.363385 0.003568 0.000003 0.000002 0.000475 0.000000 24 C -0.008805 -0.007999 -0.000144 -0.000129 -0.008775 0.000000 25 C -0.003283 -0.034715 0.001437 0.001542 -0.036071 0.000000 26 C 0.001468 0.372003 -0.023992 0.000415 0.003506 0.000000 27 C 0.000081 -0.025493 0.376351 0.003219 0.000465 -0.000000 28 C -0.000000 0.002355 -0.035530 -0.036191 0.002459 0.000000 29 C 0.000000 0.000536 0.003115 0.376720 -0.029865 -0.000000 30 C -0.000162 0.003586 0.000491 -0.024060 0.376392 0.000000 31 C 0.000000 -0.000169 -0.003417 -0.003583 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000055 37 H 0.433298 0.000605 0.000001 0.000000 -0.000005 0.000000 38 H 0.000605 0.522264 -0.003611 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003611 0.492261 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493779 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502082 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490969 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018248 43 1 S 0.000666 2 F -0.000000 3 F 0.000139 4 O -0.001500 5 H -0.000191 6 N 0.000078 7 N 0.002463 8 N -0.035605 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001472 13 C 0.390599 14 C -0.038980 15 C 0.005312 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002818 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018248 43 H 0.504936 Mulliken charges: 1 1 S 0.401826 2 F -0.336256 3 F -0.345851 4 O -0.601930 5 H 0.365792 6 N -0.526440 7 N -0.302565 8 N -0.272881 9 N -0.512454 10 N -0.527364 11 C 0.189188 12 C 0.264342 13 C -0.083689 14 C 0.234552 15 C -0.012859 16 C -0.248639 17 C 0.412637 18 C -0.249298 19 C -0.196875 20 C 0.352588 21 C -0.119156 22 C 0.076777 23 C -0.376119 24 C 0.319073 25 C 0.065866 26 C -0.158940 27 C -0.137028 28 C 0.063104 29 C -0.131250 30 C -0.145917 31 C 0.279541 32 H 0.174038 33 H 0.201941 34 H 0.161561 35 H 0.161157 36 H 0.208659 37 H 0.235420 38 H 0.167177 39 H 0.192443 40 H 0.191147 41 H 0.180094 42 H 0.193480 43 H 0.193108 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.401826 2 F -0.336256 3 F -0.345851 4 O -0.236139 6 N -0.526440 7 N -0.302565 8 N -0.272881 9 N -0.512454 10 N -0.527364 11 C 0.363226 12 C 0.466283 13 C 0.302899 14 C 0.234552 15 C -0.012859 16 C -0.087078 17 C 0.412637 18 C -0.088141 19 C -0.196875 20 C 0.352588 21 C 0.089503 22 C 0.076777 23 C -0.140699 24 C 0.319073 25 C 0.065866 26 C 0.008237 27 C 0.055415 28 C 0.063104 29 C 0.059898 30 C 0.034177 31 C 0.279541 Electronic spatial extent (au): = 102079.1777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0138 Y= -9.2209 Z= 6.1169 Tot= 11.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5687 YY= -313.4302 ZZ= -189.3473 XY= -13.0125 XZ= 35.9477 YZ= -37.4547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8800 YY= -84.9815 ZZ= 39.1015 XY= -13.0125 XZ= 35.9477 YZ= -37.4547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6012 YYY= -5620.2718 ZZZ= -5334.5538 XYY= -578.7393 XXY= -1404.5322 XXZ= -1149.1015 XZZ= 41.2451 YZZ= -2364.3161 YYZ= -2040.8755 XYZ= 163.9220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9819 YYYY= -80512.8523 ZZZZ= -114834.8616 XXXY= -8431.5297 XXXZ= -5571.0343 YYYX= -10774.6024 YYYZ= -37815.6626 ZZZX= -1449.4823 ZZZY= -53103.4440 XXYY= -12430.4847 XXZZ= -12383.2956 YYZZ= -36174.1796 XXYZ= -8997.3538 YYXZ= -1347.7825 ZZXY= -380.7214 N-N= 2.809450695987D+03 E-N=-9.726455379930D+03 KE= 1.743364290391D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,2.1757 988046,5.3573350385,7.7751824745\F,0.0394310225,7.3677927273,1.0704819 987\F,2.8291347548,10.1676289009,4.8250414419\O,2.56921797,5.935562697 8,5.0522583608\H,1.6196605983,5.7525366711,5.0479424351\N,4.9460988984 ,6.1684738052,1.6518836\N,4.7989082011,8.2149597014,2.6360200581\N,4.6 413798931,7.2224264003,3.555072683\N,1.7730360725,7.7383009901,8.78669 49142\N,0.0829671384,9.0972529989,16.0797101094\C,4.9815998652,7.52247 94057,1.5212568383\C,4.720380918,6.0197661429,2.9464471337\C,4.2796331 552,7.5317611961,4.9174164732\C,2.7600443652,7.3351071343,5.1571002838 \C,1.9726564944,8.099981607,4.0478874778\C,1.2911051844,7.3828356916,3 .0627854171\C,0.6974582818,8.0740629726,2.0154070441\C,0.7247259652,9. 46795905,1.9396704863\C,1.4270345658,10.1598763199,2.9056154476\C,2.04 61859382,9.4870409762,3.9249323668\C,2.3705671212,7.8545966299,6.48372 50092\C,2.0865555452,7.135458442,7.626840972\C,1.8062954405,5.51294141 81,9.4160271803\C,1.6263160971,6.8541847359,9.7865316264\C,1.295653093 4,7.3152259088,11.137512689\C,1.2022389897,6.4205286291,12.2139145989\ C,0.8902673186,6.8729120847,13.4848283081\C,0.6652364666,8.2410660927, 13.7018652222\C,0.7573804309,9.1450995934,12.6314813794\C,1.0699538376 ,8.6814559987,11.3656508487\C,0.3453058053,8.7113556502,15.0080246068\ H,5.1566304502,8.0189151425,0.5766016336\H,4.6111033371,5.0907688157,3 .4866774279\H,1.2573460223,6.3001673485,3.0665669347\H,0.163323176,9.9 582269493,1.1454835936\H,2.3176488882,8.9325476788,6.5952889291\H,1.72 57119217,4.6343185895,10.0416422114\H,1.3786480349,5.3601483485,12.066 2880601\H,0.8208804758,6.1763144636,14.3129196561\H,0.5832278024,10.20 20006664,12.8017724021\H,1.1437410298,9.3721675562,10.532940135\H,4.56 5239402,8.5638304014,5.111607816\H,4.8192712262,6.8686254283,5.5980027 154\\Version=ES64L-G16RevA.03\HF=-1754.6173235\RMSD=3.450e-09\RMSF=1.4 19e-06\Dipole=-0.0054266,-3.627771,2.406589\Quadrupole=34.1106667,-63. 1816408,29.0709741,-9.6744627,26.7261995,-27.8466231\PG=C01 [X(C21H13F 2N5O1S1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 7 hours 20 minutes 0.1 seconds. Elapsed time: 0 days 1 hours 50 minutes 9.4 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 03:46:03 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-994.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1757988046,5.3573350385,7.7751824745 F,0,0.0394310225,7.3677927273,1.0704819987 F,0,2.8291347548,10.1676289009,4.8250414419 O,0,2.56921797,5.9355626978,5.0522583608 H,0,1.6196605983,5.7525366711,5.0479424351 N,0,4.9460988984,6.1684738052,1.6518836 N,0,4.7989082011,8.2149597014,2.6360200581 N,0,4.6413798931,7.2224264003,3.555072683 N,0,1.7730360725,7.7383009901,8.7866949142 N,0,0.0829671384,9.0972529989,16.0797101094 C,0,4.9815998652,7.5224794057,1.5212568383 C,0,4.720380918,6.0197661429,2.9464471337 C,0,4.2796331552,7.5317611961,4.9174164732 C,0,2.7600443652,7.3351071343,5.1571002838 C,0,1.9726564944,8.099981607,4.0478874778 C,0,1.2911051844,7.3828356916,3.0627854171 C,0,0.6974582818,8.0740629726,2.0154070441 C,0,0.7247259652,9.46795905,1.9396704863 C,0,1.4270345658,10.1598763199,2.9056154476 C,0,2.0461859382,9.4870409762,3.9249323668 C,0,2.3705671212,7.8545966299,6.4837250092 C,0,2.0865555452,7.135458442,7.626840972 C,0,1.8062954405,5.5129414181,9.4160271803 C,0,1.6263160971,6.8541847359,9.7865316264 C,0,1.2956530934,7.3152259088,11.137512689 C,0,1.2022389897,6.4205286291,12.2139145989 C,0,0.8902673186,6.8729120847,13.4848283081 C,0,0.6652364666,8.2410660927,13.7018652222 C,0,0.7573804309,9.1450995934,12.6314813794 C,0,1.0699538376,8.6814559987,11.3656508487 C,0,0.3453058053,8.7113556502,15.0080246068 H,0,5.1566304502,8.0189151425,0.5766016336 H,0,4.6111033371,5.0907688157,3.4866774279 H,0,1.2573460223,6.3001673485,3.0665669347 H,0,0.163323176,9.9582269493,1.1454835936 H,0,2.3176488882,8.9325476788,6.5952889291 H,0,1.7257119217,4.6343185895,10.0416422114 H,0,1.3786480349,5.3601483485,12.0662880601 H,0,0.8208804758,6.1763144636,14.3129196561 H,0,0.5832278024,10.2020006664,12.8017724021 H,0,1.1437410298,9.3721675562,10.532940135 H,0,4.565239402,8.5638304014,5.111607816 H,0,4.8192712262,6.8686254283,5.5980027154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6891 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3508 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3735 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4164 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3225 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.325 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3502 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4431 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3442 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3427 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1689 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5509 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5606 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.477 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3962 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3802 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0892 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3693 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.38 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4031 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4653 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4041 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4246 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3838 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7419 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.6409 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1405 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.7027 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7675 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6551 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1342 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8818 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8283 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0153 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1537 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5532 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1236 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3228 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3664 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.8146 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5171 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4751 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0988 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5573 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2328 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3283 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2408 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.8065 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6457 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4497 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7396 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5741 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3247 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0341 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7462 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1421 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4076 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.574 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9826 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1932 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.6118 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1566 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.312 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7217 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.1399 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.043 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9502 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0427 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9927 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7282 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2497 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9382 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8788 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2217 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8968 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7583 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2674 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9733 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4543 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5036 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.042 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7258 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5354 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.738 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7742 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3639 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8618 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.951 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9744 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0745 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7639 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8136 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4225 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7431 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9667 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2902 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.001 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0097 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.838 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8723 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.3072 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7676 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8697 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7358 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.3475 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1836 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5869 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6709 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5513 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7605 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.7916 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3576 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0577 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9523 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2574 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.219 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9907 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.9251 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.424 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.564 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.61 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0409 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.9009 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1471 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6872 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9296 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4147 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0454 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.8212 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.1004 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1695 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.9639 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3153 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3045 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1711 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5497 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8091 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.7884 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.5085 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.4708 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4756 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.545 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9412 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.5187 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0307 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5094 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.0751 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3848 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.2139 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.5554 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.7616 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.6129 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8375 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.6883 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7621 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8933 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0816 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.252 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.9362 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.768 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.4134 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.445 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.3735 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6846 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.0278 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9695 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3969 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.952 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3761 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6134 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1893 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2781 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9151 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.131 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.506 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7748 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.055 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6069 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5633 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9247 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2499 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0941 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5807 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9334 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0878 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0994 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9217 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0366 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9184 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6439 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2379 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.017 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9365 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8654 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0118 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9878 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9312 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0684 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0471 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9743 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9533 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039431 7.367793 1.070482 3 9 0 2.829135 10.167629 4.825041 4 8 0 2.569218 5.935563 5.052258 5 1 0 1.619661 5.752537 5.047942 6 7 0 4.946099 6.168474 1.651884 7 7 0 4.798908 8.214960 2.636020 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082967 9.097253 16.079710 11 6 0 4.981600 7.522479 1.521257 12 6 0 4.720381 6.019766 2.946447 13 6 0 4.279633 7.531761 4.917416 14 6 0 2.760044 7.335107 5.157100 15 6 0 1.972656 8.099982 4.047887 16 6 0 1.291105 7.382836 3.062785 17 6 0 0.697458 8.074063 2.015407 18 6 0 0.724726 9.467959 1.939670 19 6 0 1.427035 10.159876 2.905615 20 6 0 2.046186 9.487041 3.924932 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086556 7.135458 7.626841 23 6 0 1.806295 5.512941 9.416027 24 6 0 1.626316 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202239 6.420529 12.213915 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711356 15.008025 32 1 0 5.156630 8.018915 0.576602 33 1 0 4.611103 5.090769 3.486677 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163323 9.958227 1.145484 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725712 4.634319 10.041642 38 1 0 1.378648 5.360148 12.066288 39 1 0 0.820880 6.176314 14.312920 40 1 0 0.583228 10.202001 12.801772 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565239 8.563830 5.111608 43 1 0 4.819271 6.868625 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318403 0.000000 3 F 5.680590 5.451444 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811283 4.574535 4.583181 0.967045 0.000000 6 N 6.769586 5.084465 5.526636 4.155281 4.771940 7 N 6.438766 5.081459 3.533375 4.000672 4.689191 8 N 5.231346 5.231850 3.683921 2.862069 3.676958 9 N 2.618086 7.917235 4.765677 4.222533 4.236160 10 N 9.345165 15.108602 11.634204 11.738076 11.629637 11 C 7.188321 4.965094 4.748149 4.561344 5.183902 12 C 5.498218 5.219934 4.930588 3.011484 3.755284 13 C 4.161860 5.727574 3.010029 2.343406 3.202832 14 C 3.332759 4.909507 2.852756 1.416380 1.953694 15 C 4.632074 3.624694 2.369111 2.459544 2.575891 16 C 5.205000 2.352910 3.636778 2.772395 2.589724 17 C 6.537669 1.350815 4.101354 4.159223 3.928895 18 C 7.283958 2.373987 3.639154 5.056499 4.926117 19 C 6.880242 3.617857 2.377003 4.874165 4.904214 20 C 5.647628 4.082422 1.373465 3.762635 3.922958 21 C 2.818175 5.913914 2.882990 2.402343 2.654051 22 C 1.786531 6.872448 4.194706 2.881178 2.963306 23 C 1.689117 8.729857 6.617361 4.450072 4.378630 24 C 2.566713 8.874205 6.086220 4.913886 4.864967 25 C 3.989142 10.145243 7.094721 6.368340 6.295224 26 C 4.666963 11.243910 8.442926 7.307061 7.209134 27 C 6.045628 12.453306 9.466059 8.649031 8.542148 28 C 6.761899 12.676990 9.337671 9.151841 9.055058 29 C 6.320025 11.718830 8.141145 8.427841 8.352429 30 C 5.016387 10.429678 6.934191 7.046038 6.985283 31 C 8.180108 14.005492 10.582215 10.572043 10.468134 32 H 8.233403 5.182047 5.299382 5.573739 6.135105 33 H 4.938931 5.650047 5.544469 2.708139 3.438636 34 H 4.889126 2.570505 4.529902 2.407678 2.087348 35 H 8.316921 2.594480 4.548576 6.101889 5.919285 36 H 3.767548 6.177558 2.218292 3.380259 3.604711 37 H 2.421192 9.528753 7.684269 5.224815 5.118466 38 H 4.364521 11.257526 8.812005 7.137589 7.033437 39 H 6.726703 13.318875 10.487302 9.427327 9.308998 40 H 7.160564 12.081044 8.286949 9.066511 8.999656 41 H 4.978880 9.735252 6.004450 6.624206 6.588887 42 H 4.804755 6.184185 2.380830 3.300820 4.072329 43 H 3.743268 6.602612 3.929572 2.496234 3.433035 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196770 1.361835 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504515 14.274149 13.459593 7.608624 0.000000 11 C 1.360755 1.324991 2.083792 7.945316 15.441019 12 C 1.322482 2.218424 1.350207 6.763778 14.263910 13 C 3.600894 2.437453 1.443097 4.614868 12.027451 14 C 4.292600 3.359606 2.473583 3.782950 11.383115 15 C 4.279359 3.161374 2.852202 4.756780 12.220075 16 C 4.101743 3.630322 3.390047 5.755150 13.184808 17 C 4.670585 4.150531 4.318608 6.864397 14.114855 18 C 5.365577 4.319013 4.795010 7.139497 14.159449 19 C 5.466896 3.901912 4.402547 6.369524 13.285046 20 C 4.958743 3.294991 3.464146 5.173919 12.318473 21 C 5.729142 4.564158 3.759419 2.382066 9.942849 22 C 6.694189 5.781909 4.807701 1.344238 8.905841 23 C 8.400596 7.888291 6.731332 2.312875 7.760272 24 C 8.812699 7.940206 6.932337 1.342707 6.856922 25 C 10.228292 9.238923 8.288299 2.435822 5.391803 26 C 11.208770 10.387111 9.351271 3.715934 4.833425 27 C 12.528551 11.609272 10.620407 4.858049 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122592 10.821661 10.057998 4.218178 3.513887 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456794 1.168866 32 H 2.150509 2.099429 3.125887 8.884429 16.347821 33 H 2.154098 3.243371 2.132969 6.569189 13.969266 34 H 3.952919 4.049008 3.541311 5.920644 13.362064 35 H 6.123203 5.171975 5.774402 8.118335 14.959240 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116610 8.781160 7.568025 3.348408 7.686004 38 H 11.038112 10.429673 9.303456 4.070244 5.634918 39 H 13.316130 12.503230 11.463936 5.821131 3.492556 40 H 12.634239 11.183149 10.528434 4.858632 3.495083 41 H 10.178150 8.778424 8.096017 2.472833 5.653979 42 H 4.225219 2.510945 2.056201 4.688727 11.860631 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087475 0.000000 13 C 3.467960 2.522917 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692076 3.520388 2.558557 1.396151 17 C 4.347677 4.612036 4.641953 3.830216 2.399537 18 C 4.699036 5.372978 5.025256 4.363878 2.805935 19 C 4.637591 5.290398 4.369399 3.850379 2.417779 20 C 4.272448 4.486730 3.129925 2.580436 1.394438 21 C 5.617284 4.626074 2.490397 1.476988 2.480293 22 C 6.768251 5.485243 3.508223 2.567697 3.708394 23 C 8.743466 7.113665 5.516387 4.729523 5.961323 24 C 8.945352 7.553559 5.586366 4.790434 5.882516 25 C 10.300560 8.972209 6.902219 6.157123 7.164982 26 C 11.394332 9.920881 7.996504 7.284356 8.372461 27 C 12.660489 11.245226 9.237014 8.547558 9.577741 28 C 12.942742 11.707151 9.525414 8.844320 9.743128 29 C 11.996417 10.921217 8.632261 7.946893 8.731967 30 C 10.656280 9.554748 7.294077 6.573824 7.396124 31 C 14.310889 13.109828 10.894528 10.235513 11.097146 32 H 1.081415 3.130987 4.455235 5.214613 4.711060 33 H 3.148549 1.080197 2.848742 3.354666 4.041252 34 H 4.213324 3.476444 3.751891 2.774803 2.171173 35 H 5.412011 6.286630 6.087629 5.451311 3.892391 36 H 5.901756 5.250854 2.937148 2.194520 2.702118 37 H 9.567614 7.824915 6.416804 5.676518 6.927979 38 H 11.351415 9.735182 8.014860 7.317485 8.494368 39 H 13.518520 12.017791 10.103251 9.430386 10.507044 40 H 12.400627 11.477568 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689919 5.971742 6.660440 42 H 3.761434 3.344287 1.088324 2.184161 2.840448 43 H 4.132037 2.785873 1.092774 2.156946 3.467320 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784804 2.382303 1.380231 0.000000 20 C 2.396064 2.731641 2.384929 1.369329 0.000000 21 C 3.618097 4.776330 5.095112 4.359752 3.052461 22 C 4.639455 5.856514 6.295955 5.645533 4.385852 23 C 6.642711 7.909364 8.526891 8.007703 6.782561 24 C 6.752822 7.920938 8.319730 7.636381 6.439454 25 C 8.075012 9.173139 9.463642 8.710536 7.569768 26 C 9.202016 10.344010 10.727299 10.033827 8.878230 27 C 10.442206 11.533758 11.834371 11.091077 9.978047 28 C 10.691973 11.687696 11.826159 10.991869 9.952281 29 C 9.744248 10.670133 10.696734 9.801565 8.808061 30 C 8.406717 9.377352 9.465034 8.595664 7.547601 31 C 12.056046 13.013004 13.095735 12.236693 11.239645 32 H 4.639827 4.685874 4.857928 4.890594 4.800164 33 H 4.056556 5.136273 6.054499 6.014298 5.108628 34 H 1.083201 2.136613 3.404186 3.866788 3.393409 35 H 3.403025 2.142928 1.089160 2.176165 3.390063 36 H 3.991739 4.933288 4.949631 3.989138 2.740795 37 H 7.513167 8.792588 9.487255 9.030165 7.814458 38 H 9.228325 10.433099 10.947607 10.342033 9.151968 39 H 11.324413 12.443693 12.803963 12.098048 10.971443 40 H 10.163496 10.994855 10.887796 9.932155 9.024949 41 H 7.731906 8.627434 8.604013 7.673123 6.670335 42 H 4.038858 4.978560 5.062428 4.154768 2.933623 43 H 4.374894 5.592621 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380049 0.000000 23 C 3.794753 2.431521 0.000000 24 C 3.530335 2.226028 1.403068 0.000000 25 C 4.806673 3.603146 2.544110 1.465280 0.000000 26 C 6.021347 4.725927 3.002794 2.502017 1.402801 27 C 7.222911 5.984651 4.386772 3.770877 2.422781 28 C 7.426915 6.336279 5.207023 4.263444 2.798305 29 C 6.485575 5.554439 4.963058 3.754608 2.422833 30 C 5.119423 4.171605 3.792455 2.478321 1.403414 31 C 8.803375 7.745791 6.605663 5.688063 4.222937 32 H 6.533242 7.740267 9.779575 9.931894 11.266551 33 H 4.651993 5.262609 6.572851 7.190741 8.629930 34 H 3.915671 4.709713 6.421582 6.752851 8.134616 35 H 6.147683 7.326311 9.532146 9.297480 10.397513 36 H 1.085000 2.084954 4.462259 3.870602 4.928692 37 H 4.841983 3.495307 1.081603 2.236687 2.927994 38 H 6.194448 4.833379 2.688887 2.736928 2.166066 39 H 8.155639 6.872084 5.038915 4.647195 3.406719 40 H 6.972991 6.200290 5.911552 4.624671 3.407459 41 H 4.494916 3.786447 4.071867 2.670251 2.149324 42 H 2.683711 3.809267 5.953799 5.780577 6.968553 43 H 2.784384 3.413960 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411789 1.403421 0.000000 29 C 2.792051 2.430781 1.404097 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448874 1.424633 2.450693 3.713879 32 H 12.394317 13.643222 13.874239 12.881841 11.556101 33 H 9.463260 10.815899 11.394924 10.719898 9.354731 34 H 9.148305 10.440448 10.827153 9.991556 8.635997 35 H 11.666397 12.739978 12.683189 11.530057 10.339436 36 H 6.254865 7.331117 7.328850 6.238208 4.937220 37 H 2.860653 4.191038 5.246948 5.290754 4.308403 38 H 1.085044 2.130546 3.388769 3.877019 3.408412 39 H 2.147300 1.084342 2.158891 3.412470 3.876102 40 H 3.876633 3.412282 2.159203 1.084605 2.147418 41 H 3.397244 3.876103 3.398594 2.145859 1.084405 42 H 8.145322 9.299217 9.439636 8.449033 7.165467 43 H 7.553410 8.811306 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228076 0.000000 33 H 12.808088 4.164154 0.000000 34 H 12.216549 4.935427 3.589823 0.000000 35 H 13.919693 5.386806 6.996863 4.274207 0.000000 36 H 8.643679 6.717078 5.448180 4.528305 5.949245 37 H 6.572116 10.621379 7.176447 7.186522 10.484593 38 H 4.577357 12.383662 9.172298 9.049493 11.911478 39 H 2.671287 14.521720 11.521793 11.255500 13.715561 40 H 2.673234 13.233921 11.363075 10.509661 11.666397 41 H 4.593534 10.819577 8.944428 8.074455 9.456692 42 H 10.759585 4.605753 3.834665 4.499836 6.086982 43 H 10.581140 5.162504 2.767996 4.406657 7.144817 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330604 4.630365 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306529 0.000000 41 H 4.132363 4.798674 4.301469 4.960440 2.480000 42 H 2.718258 6.914421 8.293704 10.216878 8.813549 43 H 3.393003 5.857317 7.480114 9.613335 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3450192 0.0570254 0.0542937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4506959872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-994.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2160 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1765 1269. Error on total polarization charges = 0.00970 SCF Done: E(RM06L) = -1754.61732345 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.10434050D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 5.29D+03 5.50D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.43D+03 9.11D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.64D+01 3.89D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.10D-01 3.20D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.48D-04 1.43D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.22D-07 4.42D-05. 24 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.30D-10 8.49D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.14D-13 3.81D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.54D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-13 Solved reduced A of dimension 788 with 132 vectors. Isotropic polarizability for W= 0.000000 637.66 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 -- -88.60624 -24.52937 -24.52613 -19.02731 -14.28596 Alpha occ. eigenvalues -- -14.22068 -14.21950 -14.20164 -14.18980 -10.17493 Alpha occ. eigenvalues -- -10.15782 -10.15112 -10.14375 -10.13919 -10.13219 Alpha occ. eigenvalues -- -10.13154 -10.12814 -10.12092 -10.11772 -10.11725 Alpha occ. eigenvalues -- -10.11233 -10.10791 -10.09892 -10.09820 -10.09753 Alpha occ. eigenvalues -- -10.09402 -10.08931 -10.07881 -10.07427 -10.05464 Alpha occ. eigenvalues -- -7.95931 -5.87064 -5.86649 -5.86314 -1.20183 Alpha occ. eigenvalues -- -1.19354 -1.05137 -1.04098 -0.95903 -0.88073 Alpha occ. eigenvalues -- -0.87751 -0.85100 -0.83718 -0.81717 -0.79989 Alpha occ. eigenvalues -- -0.79791 -0.77363 -0.74148 -0.74024 -0.71602 Alpha occ. eigenvalues -- -0.70870 -0.68462 -0.63881 -0.62589 -0.60026 Alpha occ. eigenvalues -- -0.59715 -0.58285 -0.57683 -0.56719 -0.55820 Alpha occ. eigenvalues -- -0.54455 -0.53239 -0.51457 -0.50960 -0.49878 Alpha occ. eigenvalues -- -0.49136 -0.47850 -0.46702 -0.46145 -0.45822 Alpha occ. eigenvalues -- -0.44479 -0.43475 -0.42587 -0.42462 -0.41942 Alpha occ. eigenvalues -- -0.41703 -0.40830 -0.40647 -0.40158 -0.39632 Alpha occ. eigenvalues -- -0.39087 -0.39000 -0.38536 -0.38167 -0.37942 Alpha occ. eigenvalues -- -0.37226 -0.35540 -0.35125 -0.33985 -0.33852 Alpha occ. eigenvalues -- -0.33611 -0.33522 -0.32517 -0.31826 -0.31253 Alpha occ. eigenvalues -- -0.30586 -0.29928 -0.29414 -0.28402 -0.27537 Alpha occ. eigenvalues -- -0.27269 -0.25885 -0.25379 -0.24980 -0.24013 Alpha occ. eigenvalues -- -0.23772 -0.21395 -0.17861 Alpha virt. eigenvalues -- -0.16818 -0.09760 -0.05202 -0.04181 -0.03079 Alpha virt. eigenvalues -- -0.02464 -0.01488 -0.01331 -0.00241 0.00535 Alpha virt. eigenvalues -- 0.01765 0.04860 0.06885 0.07174 0.08325 Alpha virt. eigenvalues -- 0.08885 0.10280 0.10651 0.10872 0.11837 Alpha virt. eigenvalues -- 0.12983 0.13241 0.13398 0.13653 0.14186 Alpha virt. eigenvalues -- 0.14900 0.15524 0.15758 0.16566 0.16784 Alpha virt. eigenvalues -- 0.17848 0.18315 0.19144 0.19628 0.20403 Alpha virt. eigenvalues -- 0.21238 0.21690 0.23060 0.23754 0.23981 Alpha virt. eigenvalues -- 0.25195 0.27287 0.27638 0.28152 0.28355 Alpha virt. eigenvalues -- 0.30678 0.31232 0.32353 0.33635 0.34375 Alpha virt. eigenvalues -- 0.35266 0.36491 0.36806 0.37840 0.38635 Alpha virt. eigenvalues -- 0.39023 0.39950 0.42753 0.44154 0.44994 Alpha virt. eigenvalues -- 0.46043 0.47180 0.47683 0.48543 0.48879 Alpha virt. eigenvalues -- 0.49286 0.50363 0.51030 0.51853 0.52052 Alpha virt. eigenvalues -- 0.52710 0.53194 0.53256 0.53614 0.54243 Alpha virt. eigenvalues -- 0.54650 0.55084 0.55532 0.56518 0.56636 Alpha virt. eigenvalues -- 0.57278 0.57708 0.57858 0.58369 0.58941 Alpha virt. eigenvalues -- 0.59350 0.59588 0.60097 0.60588 0.61098 Alpha virt. eigenvalues -- 0.62163 0.62606 0.63216 0.63943 0.64290 Alpha virt. eigenvalues -- 0.64624 0.64723 0.65355 0.65546 0.65863 Alpha virt. eigenvalues -- 0.68998 0.69058 0.69322 0.69661 0.70856 Alpha virt. eigenvalues -- 0.71000 0.71309 0.72313 0.73333 0.74180 Alpha virt. eigenvalues -- 0.74532 0.75075 0.75507 0.75959 0.76461 Alpha virt. eigenvalues -- 0.76912 0.77413 0.77789 0.77968 0.79190 Alpha virt. eigenvalues -- 0.80004 0.80630 0.81108 0.81465 0.82238 Alpha virt. eigenvalues -- 0.82690 0.82809 0.83735 0.84161 0.84547 Alpha virt. eigenvalues -- 0.85030 0.85741 0.86313 0.86583 0.86893 Alpha virt. eigenvalues -- 0.87723 0.88662 0.89142 0.89728 0.90924 Alpha virt. eigenvalues -- 0.91257 0.91739 0.92667 0.93957 0.95347 Alpha virt. eigenvalues -- 0.96779 0.97084 0.98380 0.99034 1.00612 Alpha virt. eigenvalues -- 1.01068 1.01989 1.03400 1.04555 1.05820 Alpha virt. eigenvalues -- 1.06886 1.08428 1.09795 1.10233 1.12208 Alpha virt. eigenvalues -- 1.12905 1.14325 1.15212 1.16035 1.16904 Alpha virt. eigenvalues -- 1.18370 1.19434 1.19582 1.20609 1.21276 Alpha virt. eigenvalues -- 1.21697 1.22812 1.23314 1.24179 1.25825 Alpha virt. eigenvalues -- 1.26917 1.27269 1.27747 1.28301 1.29633 Alpha virt. eigenvalues -- 1.30091 1.31759 1.32572 1.32873 1.33013 Alpha virt. eigenvalues -- 1.33267 1.33649 1.35466 1.35656 1.36116 Alpha virt. eigenvalues -- 1.36636 1.37690 1.38863 1.39569 1.39995 Alpha virt. eigenvalues -- 1.40875 1.43237 1.43900 1.44658 1.45253 Alpha virt. eigenvalues -- 1.46702 1.46954 1.47544 1.48840 1.49570 Alpha virt. eigenvalues -- 1.50377 1.51440 1.53150 1.53589 1.55644 Alpha virt. eigenvalues -- 1.56566 1.58094 1.60844 1.61495 1.63530 Alpha virt. eigenvalues -- 1.65651 1.66991 1.67872 1.68134 1.71179 Alpha virt. eigenvalues -- 1.71579 1.72451 1.73998 1.74640 1.74867 Alpha virt. eigenvalues -- 1.75588 1.76818 1.77545 1.78231 1.79054 Alpha virt. eigenvalues -- 1.79492 1.80872 1.81516 1.82347 1.83036 Alpha virt. eigenvalues -- 1.83503 1.85460 1.85602 1.85820 1.86736 Alpha virt. eigenvalues -- 1.87584 1.87947 1.89258 1.90291 1.90690 Alpha virt. eigenvalues -- 1.91208 1.91339 1.91807 1.93119 1.93818 Alpha virt. eigenvalues -- 1.94918 1.95806 1.96106 1.96521 1.96997 Alpha virt. eigenvalues -- 1.99211 1.99395 2.00669 2.01185 2.01745 Alpha virt. eigenvalues -- 2.03052 2.04340 2.05182 2.05206 2.06484 Alpha virt. eigenvalues -- 2.07090 2.07388 2.09037 2.10029 2.10659 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13565 2.15234 2.16264 Alpha virt. eigenvalues -- 2.17662 2.19702 2.21874 2.23115 2.23671 Alpha virt. eigenvalues -- 2.24162 2.25667 2.25841 2.27571 2.28234 Alpha virt. eigenvalues -- 2.28810 2.30036 2.30492 2.31223 2.31763 Alpha virt. eigenvalues -- 2.32398 2.33221 2.35141 2.36506 2.37610 Alpha virt. eigenvalues -- 2.38035 2.39182 2.40125 2.40411 2.40889 Alpha virt. eigenvalues -- 2.41749 2.44368 2.45142 2.45687 2.46811 Alpha virt. eigenvalues -- 2.47798 2.48214 2.48963 2.49473 2.51239 Alpha virt. eigenvalues -- 2.51845 2.52910 2.53634 2.54193 2.55200 Alpha virt. eigenvalues -- 2.56418 2.57622 2.57868 2.61173 2.61446 Alpha virt. eigenvalues -- 2.61669 2.62818 2.63223 2.64088 2.64681 Alpha virt. eigenvalues -- 2.65354 2.65924 2.66132 2.67891 2.68334 Alpha virt. eigenvalues -- 2.69338 2.69639 2.71406 2.72809 2.73455 Alpha virt. eigenvalues -- 2.74248 2.77098 2.78583 2.80287 2.81119 Alpha virt. eigenvalues -- 2.83078 2.83330 2.85045 2.85631 2.86626 Alpha virt. eigenvalues -- 2.88103 2.91015 2.92497 2.93857 2.96772 Alpha virt. eigenvalues -- 2.97933 2.99812 3.01488 3.02689 3.07371 Alpha virt. eigenvalues -- 3.10203 3.10682 3.11566 3.12407 3.16978 Alpha virt. eigenvalues -- 3.18964 3.21217 3.22108 3.24415 3.26580 Alpha virt. eigenvalues -- 3.30379 3.30744 3.35438 3.37941 3.40349 Alpha virt. eigenvalues -- 3.45038 3.45246 3.45995 3.47741 3.48714 Alpha virt. eigenvalues -- 3.49175 3.54102 3.55211 3.57070 3.70926 Alpha virt. eigenvalues -- 3.85677 3.89224 4.01446 4.11795 4.12850 Alpha virt. eigenvalues -- 4.13743 4.17055 4.18688 4.20345 4.22403 Alpha virt. eigenvalues -- 4.23139 4.25849 4.26669 4.30204 4.32654 Alpha virt. eigenvalues -- 4.36607 4.39785 4.42100 4.46240 4.49833 Alpha virt. eigenvalues -- 4.50682 4.51184 4.55566 4.61169 4.71113 Alpha virt. eigenvalues -- 4.73617 4.78728 4.87423 4.99465 5.25530 Alpha virt. eigenvalues -- 5.53402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271359 -0.000000 -0.000004 0.018400 -0.003638 0.000000 2 F -0.000000 9.160174 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191317 0.000010 0.000002 -0.000000 4 O 0.018400 0.000000 0.000010 8.254592 0.287138 -0.000067 5 H -0.003638 0.000001 0.000002 0.287138 0.368963 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796745 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069371 8 N -0.000033 -0.000000 -0.000417 -0.000801 -0.000182 -0.082203 9 N -0.069336 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443223 12 C 0.000008 -0.000000 -0.000011 0.003177 -0.000262 0.499741 13 C -0.000359 0.000000 -0.001467 -0.068496 0.007866 0.005591 14 C -0.001074 -0.000022 -0.002655 0.184699 -0.017562 -0.000030 15 C 0.000634 0.003912 -0.055006 -0.036630 -0.005092 -0.000084 16 C 0.000007 -0.036467 0.002216 -0.001909 0.001861 -0.000372 17 C -0.000004 0.245086 0.000106 0.000906 0.000041 -0.000042 18 C 0.000000 -0.039213 0.002024 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003962 -0.036585 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221901 0.002176 0.000245 0.000021 21 C -0.070381 0.000000 -0.001294 -0.050974 -0.004369 -0.000001 22 C 0.245697 0.000000 0.000807 -0.006689 0.001218 0.000000 23 C 0.302784 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074229 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.039332 33 H 0.000031 0.000000 0.000000 0.003144 -0.000116 -0.027332 34 H -0.000004 -0.001151 -0.000018 0.008622 -0.001436 0.000044 35 H -0.000000 -0.000061 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003972 -0.000000 0.015049 0.002598 0.000016 -0.000000 37 H -0.028175 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009804 0.002713 -0.000182 -0.000177 43 H 0.000666 -0.000000 0.000139 -0.001500 -0.000191 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069336 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000801 0.000212 0.000000 0.000001 0.003177 5 H -0.000001 -0.000182 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069371 -0.082203 -0.000000 0.000000 0.443223 0.499741 7 N 6.831599 0.268772 -0.000000 0.000000 0.458772 -0.103139 8 N 0.268772 6.758442 0.000000 0.000000 -0.118565 0.373364 9 N -0.000000 0.000000 6.968561 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.738658 0.000000 0.000000 11 C 0.458772 -0.118565 0.000000 0.000000 4.736343 -0.128478 12 C -0.103139 0.373364 0.000000 0.000000 -0.128478 4.730840 13 C -0.046751 0.224263 -0.000015 -0.000000 0.008957 -0.038941 14 C -0.001709 -0.043312 0.002290 -0.000000 -0.000056 -0.002355 15 C 0.000011 -0.011445 -0.000066 -0.000000 0.000285 0.000238 16 C -0.001054 0.003723 0.000000 0.000000 0.000174 0.002041 17 C 0.000194 -0.000208 -0.000000 0.000000 0.000405 -0.000030 18 C -0.000141 0.000066 0.000000 0.000000 0.000043 0.000001 19 C 0.000133 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002878 -0.001439 -0.000010 0.000000 -0.000044 0.000003 21 C -0.000111 0.004410 -0.049412 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365026 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113194 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456840 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061821 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004389 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000282 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091481 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008498 -0.000094 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878346 0.000000 0.000000 32 H -0.046031 0.004923 -0.000000 0.000000 0.404371 0.006095 33 H 0.002783 -0.040061 -0.000000 0.000000 0.005746 0.390498 34 H -0.000042 0.000100 0.000000 0.000000 -0.000020 0.000591 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000005 -0.000004 0.000623 0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003388 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000006 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000707 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000696 -0.000000 0.000000 41 H -0.000000 0.000000 0.013107 -0.000000 0.000000 0.000000 42 H 0.003266 -0.030614 0.000002 0.000000 -0.000117 0.003517 43 H 0.002463 -0.035605 -0.000021 0.000000 -0.000242 -0.001472 13 14 15 16 17 18 1 S -0.000359 -0.001074 0.000634 0.000007 -0.000004 0.000000 2 F 0.000000 -0.000022 0.003912 -0.036467 0.245086 -0.039213 3 F -0.001467 -0.002655 -0.055006 0.002216 0.000106 0.002024 4 O -0.068496 0.184699 -0.036630 -0.001909 0.000906 -0.000004 5 H 0.007866 -0.017562 -0.005092 0.001861 0.000041 -0.000024 6 N 0.005591 -0.000030 -0.000084 -0.000372 -0.000042 -0.000001 7 N -0.046751 -0.001709 0.000011 -0.001054 0.000194 -0.000141 8 N 0.224263 -0.043312 -0.011445 0.003723 -0.000208 0.000066 9 N -0.000015 0.002290 -0.000066 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008957 -0.000056 0.000285 0.000174 0.000405 0.000043 12 C -0.038941 -0.002355 0.000238 0.002041 -0.000030 0.000001 13 C 5.040249 0.335217 -0.076050 -0.006933 0.000051 -0.000067 14 C 0.335217 4.892150 0.256032 -0.042679 0.003394 -0.000356 15 C -0.076050 0.256032 5.228871 0.436379 -0.035571 -0.014825 16 C -0.006933 -0.042679 0.436379 5.202688 0.498169 -0.081427 17 C 0.000051 0.003394 -0.035571 0.498169 4.485769 0.502441 18 C -0.000067 -0.000356 -0.014825 -0.081427 0.502441 5.099531 19 C 0.000926 0.007048 -0.065994 -0.054855 -0.030539 0.469415 20 C 0.000531 -0.044762 0.495277 -0.043656 -0.020507 -0.059852 21 C -0.073507 0.375843 -0.063419 0.002628 0.000106 -0.000107 22 C -0.001550 -0.032468 0.001814 0.000086 -0.000000 -0.000001 23 C -0.000002 0.000038 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000135 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000121 0.000002 -0.000005 0.000000 0.000004 0.000008 33 H 0.002023 -0.000190 0.000093 0.000028 -0.000001 0.000000 34 H -0.000625 -0.007368 -0.040115 0.364118 -0.019259 0.004970 35 H 0.000001 0.000012 0.000669 0.003963 -0.043161 0.366836 36 H -0.000702 -0.024479 -0.006796 -0.000180 0.000001 -0.000011 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.382999 -0.031085 -0.005578 0.000067 0.000011 -0.000008 43 H 0.390599 -0.038980 0.005312 0.000021 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000043 -0.070381 0.245697 0.302784 -0.074229 2 F 0.003962 0.000035 0.000000 0.000000 0.000000 0.000000 3 F -0.036585 0.221901 -0.001294 0.000807 0.000000 -0.000000 4 O -0.000096 0.002176 -0.050974 -0.006689 0.000571 0.000022 5 H 0.000018 0.000245 -0.004369 0.001218 -0.000113 -0.000001 6 N 0.000004 0.000021 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000133 0.002878 -0.000111 -0.000001 -0.000000 -0.000000 8 N -0.000297 -0.001439 0.004410 0.000004 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.049412 0.365026 -0.113194 0.456840 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000007 -0.000044 -0.000003 -0.000000 0.000000 -0.000000 12 C -0.000027 0.000003 0.000267 -0.000002 -0.000000 0.000000 13 C 0.000926 0.000531 -0.073507 -0.001550 -0.000002 0.000004 14 C 0.007048 -0.044762 0.375843 -0.032468 0.000038 -0.000135 15 C -0.065994 0.495277 -0.063419 0.001814 0.000005 0.000002 16 C -0.054855 -0.043656 0.002628 0.000086 -0.000000 -0.000000 17 C -0.030539 -0.020507 0.000106 -0.000000 -0.000000 0.000000 18 C 0.469415 -0.059852 -0.000107 -0.000001 -0.000000 -0.000000 19 C 5.370075 0.559266 0.000929 -0.000003 0.000000 0.000000 20 C 0.559266 4.533595 -0.003140 0.000160 -0.000000 0.000000 21 C 0.000929 -0.003140 5.216385 0.473955 0.004478 0.003614 22 C -0.000003 0.000160 0.473955 5.015143 -0.050510 -0.073355 23 C 0.000000 -0.000000 0.004478 -0.050510 5.493868 0.439407 24 C 0.000000 0.000000 0.003614 -0.073355 0.439407 4.653644 25 C 0.000000 0.000000 -0.000211 0.009842 -0.063754 0.375814 26 C -0.000000 0.000000 0.000004 -0.000062 -0.014855 -0.042706 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000155 0.005963 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000204 29 C 0.000000 -0.000000 -0.000000 -0.000009 -0.000209 0.006212 30 C -0.000000 -0.000000 -0.000010 0.000025 0.009972 -0.044862 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000008 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000030 -0.000000 0.000000 0.000000 34 H 0.000040 0.002598 0.000397 -0.000013 -0.000000 -0.000000 35 H -0.026775 0.001884 0.000001 -0.000000 0.000000 0.000000 36 H 0.000138 -0.000203 0.357426 -0.029864 0.000051 0.000348 37 H 0.000000 0.000000 -0.000075 0.002859 0.363385 -0.008805 38 H -0.000000 0.000000 0.000000 -0.000001 0.003568 -0.007999 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000144 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000129 41 H -0.000000 -0.000000 -0.000019 -0.000254 0.000475 -0.008775 42 H 0.000079 0.000471 -0.001466 0.000278 0.000000 0.000000 43 H -0.000001 0.000031 -0.002818 0.001088 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001577 0.000131 0.000001 -0.000001 0.000013 0.000102 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.061821 0.004389 -0.000125 0.000002 0.000529 -0.008498 10 N 0.000009 -0.000097 0.000282 -0.091481 0.000337 -0.000094 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000211 0.000004 -0.000000 -0.000000 -0.000000 -0.000010 22 C 0.009842 -0.000062 0.000003 0.000000 -0.000009 0.000025 23 C -0.063754 -0.014855 0.000155 -0.000003 -0.000209 0.009972 24 C 0.375814 -0.042706 0.005963 0.000204 0.006212 -0.044862 25 C 4.792197 0.536260 -0.034730 -0.016882 -0.038058 0.504346 26 C 0.536260 4.954059 0.513190 -0.045556 -0.043780 -0.060098 27 C -0.034730 0.513190 4.884870 0.527997 -0.032475 -0.043177 28 C -0.016882 -0.045556 0.527997 4.880129 0.523348 -0.044394 29 C -0.038058 -0.043780 -0.032475 0.523348 4.907192 0.497550 30 C 0.504346 -0.060098 -0.043177 -0.044394 0.497550 4.974582 31 C 0.000643 0.004661 -0.039549 0.270439 -0.039907 0.004228 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003283 0.001468 0.000081 -0.000000 0.000000 -0.000162 38 H -0.034715 0.372003 -0.025493 0.002355 0.000536 0.003586 39 H 0.001437 -0.023992 0.376351 -0.035530 0.003115 0.000491 40 H 0.001542 0.000415 0.003219 -0.036191 0.376720 -0.024060 41 H -0.036071 0.003506 0.000465 0.002459 -0.029865 0.376392 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000004 -0.000000 0.003972 2 F 0.000000 -0.000000 0.000000 -0.001151 -0.000061 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000018 -0.000013 0.015049 4 O 0.000000 0.000000 0.003144 0.008622 -0.000000 0.002598 5 H 0.000000 0.000000 -0.000116 -0.001436 0.000000 0.000016 6 N 0.000000 -0.039332 -0.027332 0.000044 0.000000 -0.000000 7 N 0.000000 -0.046031 0.002783 -0.000042 -0.000002 -0.000005 8 N 0.000000 0.004923 -0.040061 0.000100 -0.000000 -0.000004 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000623 10 N 0.878346 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404371 0.005746 -0.000020 0.000001 -0.000000 12 C 0.000000 0.006095 0.390498 0.000591 -0.000000 -0.000006 13 C 0.000000 -0.000121 0.002023 -0.000625 0.000001 -0.000702 14 C 0.000000 0.000002 -0.000190 -0.007368 0.000012 -0.024479 15 C -0.000000 -0.000005 0.000093 -0.040115 0.000669 -0.006796 16 C 0.000000 0.000000 0.000028 0.364118 0.003963 -0.000180 17 C 0.000000 0.000004 -0.000001 -0.019259 -0.043161 0.000001 18 C 0.000000 0.000008 0.000000 0.004970 0.366836 -0.000011 19 C -0.000000 0.000002 0.000000 0.000040 -0.026775 0.000138 20 C 0.000000 0.000001 -0.000005 0.002598 0.001884 -0.000203 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357426 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029864 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004661 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039549 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270439 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039907 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004228 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.648921 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496150 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.461018 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527151 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535631 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473274 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000169 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003583 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000003 -0.000000 -0.000055 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028175 0.000020 -0.000000 -0.000000 0.000060 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009804 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000182 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003266 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030614 9 N 0.003388 -0.000006 0.000001 -0.000004 0.013107 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000117 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.382999 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031085 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005578 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000067 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000471 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001466 22 C 0.002859 -0.000001 -0.000000 0.000000 -0.000254 0.000278 23 C 0.363385 0.003568 0.000003 0.000002 0.000475 0.000000 24 C -0.008805 -0.007999 -0.000144 -0.000129 -0.008775 0.000000 25 C -0.003283 -0.034715 0.001437 0.001542 -0.036071 0.000000 26 C 0.001468 0.372003 -0.023992 0.000415 0.003506 0.000000 27 C 0.000081 -0.025493 0.376351 0.003219 0.000465 -0.000000 28 C -0.000000 0.002355 -0.035530 -0.036191 0.002459 0.000000 29 C 0.000000 0.000536 0.003115 0.376720 -0.029865 -0.000000 30 C -0.000162 0.003586 0.000491 -0.024060 0.376392 0.000000 31 C 0.000000 -0.000169 -0.003417 -0.003583 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000055 37 H 0.433298 0.000605 0.000001 0.000000 -0.000005 0.000000 38 H 0.000605 0.522264 -0.003611 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003611 0.492261 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493779 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502082 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490969 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018248 43 1 S 0.000666 2 F -0.000000 3 F 0.000139 4 O -0.001500 5 H -0.000191 6 N 0.000078 7 N 0.002463 8 N -0.035605 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001472 13 C 0.390599 14 C -0.038980 15 C 0.005312 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002818 22 C 0.001088 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018248 43 H 0.504936 Mulliken charges: 1 1 S 0.401824 2 F -0.336256 3 F -0.345851 4 O -0.601930 5 H 0.365792 6 N -0.526440 7 N -0.302565 8 N -0.272881 9 N -0.512455 10 N -0.527364 11 C 0.189188 12 C 0.264342 13 C -0.083689 14 C 0.234552 15 C -0.012859 16 C -0.248639 17 C 0.412637 18 C -0.249298 19 C -0.196869 20 C 0.352588 21 C -0.119158 22 C 0.076777 23 C -0.376120 24 C 0.319072 25 C 0.065866 26 C -0.158940 27 C -0.137028 28 C 0.063104 29 C -0.131250 30 C -0.145917 31 C 0.279541 32 H 0.174038 33 H 0.201941 34 H 0.161561 35 H 0.161157 36 H 0.208659 37 H 0.235420 38 H 0.167177 39 H 0.192443 40 H 0.191147 41 H 0.180094 42 H 0.193480 43 H 0.193108 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.401824 2 F -0.336256 3 F -0.345851 4 O -0.236138 6 N -0.526440 7 N -0.302565 8 N -0.272881 9 N -0.512455 10 N -0.527364 11 C 0.363226 12 C 0.466283 13 C 0.302899 14 C 0.234552 15 C -0.012859 16 C -0.087079 17 C 0.412637 18 C -0.088141 19 C -0.196869 20 C 0.352588 21 C 0.089501 22 C 0.076777 23 C -0.140700 24 C 0.319072 25 C 0.065866 26 C 0.008237 27 C 0.055415 28 C 0.063104 29 C 0.059898 30 C 0.034177 31 C 0.279541 APT charges: 1 1 S 0.385459 2 F -0.853646 3 F -0.401192 4 O -0.587109 5 H 0.263056 6 N -0.642752 7 N -0.311079 8 N -0.403913 9 N -0.160007 10 N -0.659649 11 C 0.314961 12 C 0.451723 13 C 0.585542 14 C 0.103093 15 C 0.452771 16 C -0.292555 17 C 0.815100 18 C 0.605910 19 C -0.817202 20 C 0.089013 21 C 0.445808 22 C 0.143485 23 C -0.637172 24 C 0.012982 25 C 0.221494 26 C -0.171681 27 C 0.106089 28 C -0.158484 29 C 0.019433 30 C -0.211809 31 C 0.585322 32 H 0.052743 33 H 0.107861 34 H 0.117535 35 H -0.068097 36 H 0.071570 37 H 0.150536 38 H 0.071514 39 H 0.035580 40 H 0.041812 41 H 0.100951 42 H 0.049086 43 H -0.024083 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.385459 2 F -0.853646 3 F -0.401192 4 O -0.324053 6 N -0.642752 7 N -0.311079 8 N -0.403913 9 N -0.160007 10 N -0.659649 11 C 0.367705 12 C 0.559584 13 C 0.610545 14 C 0.103093 15 C 0.452771 16 C -0.175020 17 C 0.815100 18 C 0.537814 19 C -0.817202 20 C 0.089013 21 C 0.517377 22 C 0.143485 23 C -0.486636 24 C 0.012982 25 C 0.221494 26 C -0.100167 27 C 0.141669 28 C -0.158484 29 C 0.061245 30 C -0.110857 31 C 0.585322 Electronic spatial extent (au): = 102079.1778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0138 Y= -9.2208 Z= 6.1168 Tot= 11.0652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5688 YY= -313.4285 ZZ= -189.3491 XY= -13.0125 XZ= 35.9473 YZ= -37.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8800 YY= -84.9796 ZZ= 39.0997 XY= -13.0125 XZ= 35.9473 YZ= -37.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6015 YYY= -5620.2487 ZZZ= -5334.5716 XYY= -578.7378 XXY= -1404.5325 XXZ= -1149.1024 XZZ= 41.2416 YZZ= -2364.3276 YYZ= -2040.8780 XYZ= 163.9200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9831 YYYY= -80512.5779 ZZZZ= -114835.0364 XXXY= -8431.5316 XXXZ= -5571.0371 YYYX= -10774.5771 YYYZ= -37815.6504 ZZZX= -1449.5139 ZZZY= -53103.5623 XXYY= -12430.4850 XXZZ= -12383.3042 YYZZ= -36174.2502 XXYZ= -8997.3597 YYXZ= -1347.7921 ZZXY= -380.7436 N-N= 2.809450695987D+03 E-N=-9.726455407004D+03 KE= 1.743364291755D+03 Exact polarizability: 208.682 -51.123 504.688 -11.659-255.0191199.601 Approx polarizability: 401.396-628.5813549.270 861.414********7865.835 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7111 -0.0008 0.0007 0.0013 3.8839 7.9513 Low frequencies --- 16.9613 25.2202 33.2396 Diagonal vibrational polarizability: 224.9670694 175.1765161 270.1794419 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 -- 16.9050 25.1518 33.2354 Red. masses -- 9.9293 4.5503 6.6521 Frc consts -- 0.0017 0.0017 0.0043 IR Inten -- 1.3347 0.4061 2.3530 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.07 0.02 0.01 -0.05 -0.09 0.03 2 9 0.21 -0.05 -0.22 -0.01 0.07 -0.03 0.03 0.02 0.00 3 9 -0.16 0.02 0.00 0.03 0.01 -0.01 0.06 -0.09 0.05 4 8 -0.09 0.02 -0.01 -0.06 0.02 -0.01 0.00 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.06 0.03 0.01 -0.00 -0.07 -0.01 6 7 0.11 0.01 0.14 -0.04 -0.10 0.03 -0.09 0.22 -0.14 7 7 0.02 0.02 0.10 -0.01 -0.08 -0.02 0.05 0.12 0.09 8 7 -0.02 0.03 0.11 -0.03 -0.05 0.01 0.00 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.30 -0.03 0.10 -0.08 -0.05 0.00 0.08 0.17 -0.04 11 6 0.10 0.01 0.12 -0.01 -0.11 0.00 -0.01 0.23 0.01 12 6 0.03 0.03 0.12 -0.04 -0.07 0.04 -0.08 0.09 -0.15 13 6 -0.10 0.04 0.08 -0.03 -0.01 -0.00 0.02 -0.09 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.01 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.02 -0.06 0.02 16 6 0.04 -0.02 -0.11 -0.02 0.04 -0.02 0.02 -0.03 0.01 17 6 0.11 -0.03 -0.16 0.00 0.06 -0.02 0.03 -0.01 0.02 18 6 0.10 -0.03 -0.17 0.04 0.05 -0.03 0.05 -0.00 0.04 19 6 0.00 -0.02 -0.11 0.05 0.04 -0.02 0.06 -0.03 0.05 20 6 -0.07 0.00 -0.06 0.02 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 0.02 -0.02 -0.03 0.02 -0.01 0.01 -0.10 0.01 22 6 -0.15 0.01 -0.02 -0.00 0.02 -0.00 -0.02 -0.09 0.00 23 6 -0.07 0.00 -0.01 0.09 0.02 0.02 -0.06 -0.06 0.02 24 6 -0.09 0.00 -0.00 0.04 0.02 0.01 -0.05 -0.05 0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 26 6 0.05 -0.01 0.02 0.23 0.03 0.04 0.09 0.03 0.05 27 6 0.12 -0.01 0.04 0.21 0.01 0.04 0.12 0.07 0.04 28 6 0.13 -0.02 0.05 -0.02 -0.02 0.01 0.01 0.07 -0.03 29 6 0.04 -0.02 0.05 -0.23 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.04 -0.01 0.03 -0.20 -0.02 -0.03 -0.15 -0.03 -0.07 31 6 0.22 -0.02 0.08 -0.05 -0.04 0.00 0.05 0.12 -0.03 32 1 0.15 0.01 0.13 0.00 -0.13 -0.01 0.01 0.33 0.07 33 1 0.01 0.03 0.13 -0.06 -0.05 0.06 -0.13 0.04 -0.25 34 1 0.06 -0.02 -0.11 -0.04 0.04 -0.01 0.00 -0.03 -0.01 35 1 0.16 -0.05 -0.23 0.06 0.07 -0.03 0.06 0.02 0.05 36 1 -0.21 0.01 -0.02 -0.05 0.02 -0.01 0.02 -0.09 0.01 37 1 -0.04 0.00 -0.01 0.13 0.03 0.02 -0.09 -0.05 0.04 38 1 0.05 -0.01 0.00 0.42 0.05 0.07 0.18 0.04 0.09 39 1 0.19 -0.02 0.04 0.37 0.03 0.07 0.22 0.11 0.08 40 1 0.04 -0.02 0.06 -0.41 -0.06 -0.05 -0.22 0.01 -0.13 41 1 -0.10 -0.01 0.02 -0.35 -0.04 -0.05 -0.25 -0.07 -0.11 42 1 -0.13 0.05 0.09 -0.01 -0.01 -0.02 0.04 -0.12 0.11 43 1 -0.13 0.06 0.12 -0.04 -0.01 0.02 0.01 -0.17 -0.04 4 5 6 A A A Frequencies -- 36.2961 44.1369 50.8026 Red. masses -- 8.4969 9.1022 7.2381 Frc consts -- 0.0066 0.0104 0.0110 IR Inten -- 0.8251 2.2171 0.7166 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.01 -0.06 0.14 -0.10 0.02 -0.08 -0.02 -0.02 2 9 -0.24 0.02 0.16 0.01 0.18 -0.10 0.22 -0.01 -0.05 3 9 0.06 0.00 -0.05 -0.13 -0.02 0.15 -0.12 0.06 0.14 4 8 0.07 0.01 -0.03 -0.07 -0.04 -0.08 0.12 0.03 0.01 5 1 0.08 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.29 -0.05 0.10 0.16 -0.05 0.08 -0.05 -0.11 -0.02 7 7 0.07 -0.02 -0.00 -0.03 -0.03 0.03 -0.17 -0.04 -0.16 8 7 0.10 0.01 0.03 -0.02 -0.02 0.04 0.01 0.01 -0.07 9 7 -0.05 -0.00 -0.05 -0.05 -0.12 -0.02 0.06 -0.01 0.01 10 7 0.18 0.02 -0.00 -0.05 0.23 -0.14 0.08 0.05 -0.01 11 6 0.18 -0.05 0.04 0.08 -0.05 0.05 -0.20 -0.11 -0.12 12 6 0.23 -0.01 0.09 0.09 -0.03 0.07 0.08 -0.03 0.02 13 6 0.05 0.04 0.01 -0.08 -0.02 0.02 0.08 0.07 -0.06 14 6 0.05 0.01 -0.02 -0.08 -0.04 -0.03 0.10 0.03 0.02 15 6 0.02 0.00 -0.01 -0.06 0.01 -0.01 0.04 0.03 0.06 16 6 -0.05 0.01 0.04 -0.03 0.06 -0.07 0.12 0.01 0.01 17 6 -0.15 0.01 0.10 -0.03 0.13 -0.03 0.10 0.01 0.02 18 6 -0.17 0.01 0.11 -0.08 0.13 0.08 -0.03 0.02 0.10 19 6 -0.08 0.01 0.06 -0.11 0.08 0.14 -0.12 0.03 0.15 20 6 0.01 0.01 -0.00 -0.10 0.02 0.09 -0.07 0.04 0.12 21 6 0.02 0.00 -0.03 -0.11 -0.09 -0.02 0.13 0.00 0.04 22 6 -0.04 -0.00 -0.04 -0.02 -0.11 -0.02 0.06 -0.01 0.01 23 6 -0.13 -0.01 -0.07 0.18 -0.09 0.04 -0.14 -0.03 -0.03 24 6 -0.10 -0.01 -0.06 0.06 -0.10 0.00 -0.04 -0.02 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.06 -0.01 -0.05 -0.01 -0.02 26 6 0.03 0.00 -0.04 -0.03 -0.02 0.02 0.01 0.00 0.00 27 6 0.08 0.01 -0.03 -0.05 0.05 -0.01 0.03 0.01 0.00 28 6 0.02 0.00 -0.03 0.01 0.06 -0.07 -0.01 0.01 -0.02 29 6 -0.10 -0.01 -0.06 0.09 0.02 -0.10 -0.08 -0.01 -0.04 30 6 -0.15 -0.02 -0.07 0.11 -0.04 -0.07 -0.10 -0.02 -0.04 31 6 0.11 0.01 -0.02 -0.02 0.14 -0.10 0.04 0.03 -0.01 32 1 0.19 -0.08 0.02 0.10 -0.06 0.05 -0.33 -0.17 -0.17 33 1 0.29 0.01 0.13 0.13 -0.03 0.08 0.22 0.00 0.10 34 1 -0.05 0.01 0.04 0.00 0.06 -0.14 0.23 0.01 -0.05 35 1 -0.25 0.02 0.18 -0.08 0.18 0.11 -0.06 0.00 0.11 36 1 0.04 0.00 -0.02 -0.20 -0.10 -0.00 0.19 -0.00 0.07 37 1 -0.18 -0.01 -0.08 0.29 -0.08 0.06 -0.24 -0.03 -0.05 38 1 0.08 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.00 0.01 39 1 0.18 0.02 -0.01 -0.11 0.08 0.01 0.08 0.03 0.02 40 1 -0.15 -0.02 -0.07 0.14 0.04 -0.14 -0.11 -0.01 -0.05 41 1 -0.24 -0.03 -0.08 0.17 -0.08 -0.09 -0.14 -0.03 -0.05 42 1 0.02 0.05 -0.00 -0.10 -0.02 0.03 0.05 0.09 -0.13 43 1 0.04 0.06 0.04 -0.09 -0.01 0.04 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 61.0169 75.8821 87.7698 Red. masses -- 10.2086 5.7004 8.3313 Frc consts -- 0.0224 0.0193 0.0378 IR Inten -- 0.7450 0.8900 0.5850 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.02 0.05 0.03 0.03 -0.01 -0.04 -0.03 -0.10 2 9 -0.02 0.01 0.04 0.05 -0.02 -0.02 -0.04 -0.09 0.11 3 9 0.07 0.01 -0.02 -0.10 0.03 0.05 -0.02 0.11 -0.05 4 8 0.05 0.02 0.02 0.01 0.01 0.01 0.07 0.10 0.04 5 1 0.06 0.00 0.07 0.00 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.12 -0.04 -0.05 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.10 0.02 0.06 8 7 -0.00 0.01 0.01 0.01 -0.05 -0.02 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.02 -0.08 0.03 10 7 0.38 0.05 0.07 0.05 -0.04 0.02 -0.05 0.24 -0.18 11 6 -0.12 -0.04 -0.02 0.24 -0.04 0.02 -0.05 -0.06 0.08 12 6 -0.06 -0.01 0.03 -0.25 -0.04 -0.07 -0.17 0.04 0.15 13 6 0.02 0.04 0.01 0.02 -0.02 -0.02 0.02 0.16 0.08 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 0.08 0.02 16 6 -0.00 0.01 0.03 0.07 -0.01 -0.03 0.00 0.03 0.07 17 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.01 -0.02 -0.15 -0.00 0.09 0.05 -0.04 -0.07 19 6 0.09 0.01 -0.04 -0.18 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.02 -0.08 0.01 0.04 0.03 0.07 -0.05 21 6 -0.03 0.02 0.00 0.04 0.02 -0.01 -0.01 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.02 -0.00 23 6 0.14 -0.00 0.02 -0.00 0.03 -0.01 -0.02 -0.11 -0.08 24 6 -0.12 -0.02 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.22 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.26 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.20 -0.03 -0.04 -0.02 0.00 -0.02 0.05 -0.05 0.01 28 6 -0.09 -0.02 -0.02 -0.02 -0.00 -0.01 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.20 -0.03 -0.04 -0.03 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.01 0.00 0.07 -0.10 32 1 -0.16 -0.06 -0.04 0.44 -0.04 0.06 -0.03 -0.12 0.05 33 1 -0.05 0.01 0.05 -0.54 -0.04 -0.12 -0.28 0.08 0.20 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.02 0.03 0.13 35 1 0.08 0.00 -0.03 -0.22 -0.01 0.14 0.07 -0.08 -0.11 36 1 -0.15 0.02 -0.02 0.04 0.02 -0.01 -0.01 0.06 0.10 37 1 0.27 -0.00 0.03 -0.01 0.03 -0.02 -0.04 -0.14 -0.12 38 1 -0.32 -0.05 -0.06 -0.02 0.01 -0.04 0.05 -0.11 0.05 39 1 -0.19 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.03 40 1 -0.06 -0.02 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.19 -0.03 -0.04 -0.04 0.03 -0.00 0.06 -0.17 -0.09 42 1 0.02 0.04 -0.02 0.04 -0.01 -0.06 -0.02 0.18 0.02 43 1 0.03 0.05 0.01 0.02 0.00 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.9552 129.2569 139.2233 Red. masses -- 6.8719 7.8189 9.7315 Frc consts -- 0.0446 0.0770 0.1111 IR Inten -- 3.1397 1.9016 2.2638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -0.01 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.02 0.10 -0.03 -0.08 -0.15 0.04 0.03 3 9 -0.11 0.06 0.04 0.14 0.01 -0.17 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.03 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.04 0.10 -0.21 0.13 -0.01 -0.01 -0.03 -0.07 6 7 0.19 -0.02 -0.08 0.03 0.05 0.00 -0.10 0.02 0.09 7 7 0.04 -0.00 -0.13 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.02 -0.14 0.01 -0.08 0.07 0.09 0.01 0.13 9 7 0.16 -0.02 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.22 -0.02 -0.09 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.00 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.14 0.07 -0.00 -0.01 0.09 14 6 -0.05 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.05 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 18 6 0.14 -0.01 -0.13 -0.18 0.00 0.06 0.10 -0.00 -0.09 19 6 0.11 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.06 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.00 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.05 -0.04 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.08 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.09 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.07 -0.12 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.01 -0.11 0.15 -0.08 -0.05 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.08 -0.04 -0.01 -0.04 35 1 0.27 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.15 0.01 0.10 0.13 0.08 -0.00 0.09 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -0.01 -0.08 -0.12 0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.01 -0.17 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.18 0.15 -0.04 0.00 0.12 43 1 -0.00 0.07 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.6696 162.6412 179.1911 Red. masses -- 7.8923 9.3143 8.8740 Frc consts -- 0.1156 0.1452 0.1679 IR Inten -- 5.9335 10.3629 2.5523 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.10 -0.01 0.06 -0.10 0.09 2 9 -0.01 0.11 -0.17 -0.20 0.11 0.00 -0.10 -0.04 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.18 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.08 0.02 -0.15 5 1 0.23 -0.17 -0.11 0.12 -0.11 -0.10 -0.09 0.11 -0.04 6 7 -0.09 -0.05 0.08 -0.07 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.10 -0.05 0.04 -0.00 0.12 -0.03 0.01 -0.08 0.01 10 7 0.04 0.04 0.11 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.09 0.09 0.05 -0.01 -0.00 0.10 -0.07 -0.05 13 6 0.00 0.20 -0.03 0.06 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.04 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.00 -0.11 0.07 -0.06 -0.14 0.17 0.09 -0.12 17 6 -0.06 0.04 -0.09 0.01 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.09 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.04 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.01 0.00 -0.08 0.08 -0.07 0.00 22 6 0.04 -0.09 0.02 0.00 0.09 -0.03 0.07 -0.08 0.02 23 6 -0.02 -0.03 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.05 24 6 0.06 -0.02 0.07 -0.00 0.11 -0.02 -0.10 -0.05 0.02 25 6 0.03 0.00 0.07 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.02 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.08 27 6 -0.07 0.01 0.08 0.01 -0.17 0.01 0.05 0.04 0.09 28 6 -0.08 0.01 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.06 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.06 -0.01 0.05 31 6 -0.04 0.03 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.16 -0.09 -0.14 0.01 -0.02 -0.19 0.09 0.02 33 1 -0.12 0.15 0.18 0.08 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.15 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.16 0.08 0.05 0.11 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.01 -0.03 0.01 -0.15 0.08 -0.07 0.03 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.11 0.04 -0.03 -0.12 -0.09 0.00 0.09 39 1 -0.08 0.01 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.08 -0.00 0.05 -0.04 -0.14 0.27 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.09 0.03 -0.01 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.00 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.3287 226.2930 252.8017 Red. masses -- 7.6125 7.4638 6.9305 Frc consts -- 0.1659 0.2252 0.2610 IR Inten -- 2.1192 13.8998 1.3842 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.13 0.02 0.03 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.09 -0.00 -0.08 0.06 -0.12 0.08 -0.01 6 7 0.01 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.01 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.06 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.05 -0.01 0.03 -0.04 0.02 0.07 0.12 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.01 0.02 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.25 -0.05 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.01 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 0.00 0.03 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.01 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.01 -0.15 -0.05 0.03 -0.06 -0.06 32 1 -0.00 0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.15 0.04 0.02 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.05 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.11 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.04 0.15 -0.14 0.14 0.16 -0.13 0.03 0.09 38 1 0.13 0.02 0.06 0.09 0.07 -0.31 0.01 0.01 -0.13 39 1 -0.20 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.03 -0.12 0.06 0.01 43 1 0.06 -0.03 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.8634 284.0500 292.5971 Red. masses -- 9.9256 5.8813 6.7096 Frc consts -- 0.4483 0.2796 0.3384 IR Inten -- 0.7962 3.9212 2.5986 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.17 -0.13 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.01 0.02 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.01 0.13 -0.06 4 8 0.15 0.04 0.37 -0.12 0.04 0.10 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.29 -0.15 0.17 -0.00 0.37 -0.36 -0.10 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.12 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.05 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.05 13 6 0.09 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.07 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.07 -0.00 -0.01 -0.01 0.00 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.08 -0.04 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.12 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.12 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.03 -0.08 -0.06 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 -0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.15 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.17 0.02 0.02 38 1 0.18 -0.02 -0.04 -0.28 -0.03 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.02 -0.05 0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.18 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.01 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.3000 342.0108 356.0818 Red. masses -- 10.0139 7.8085 4.6486 Frc consts -- 0.5903 0.5381 0.3473 IR Inten -- 2.7648 12.5286 14.0871 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.02 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.02 3 9 -0.02 -0.00 -0.03 -0.05 0.30 -0.12 0.00 -0.11 0.01 4 8 0.04 0.07 0.30 -0.10 -0.25 0.06 0.02 0.07 -0.21 5 1 0.04 0.11 0.01 -0.11 -0.17 0.07 0.02 0.10 -0.14 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.07 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.02 0.15 -0.02 -0.13 -0.00 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.01 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.01 -0.03 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 -0.00 -0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.05 -0.04 0.01 -0.02 20 6 -0.02 -0.00 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.10 0.06 0.01 0.18 -0.10 -0.01 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.01 0.03 24 6 0.03 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.00 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.00 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 -0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.02 0.00 -0.00 30 6 -0.03 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.04 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.14 -0.06 0.10 0.02 0.09 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.01 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.06 35 1 0.01 -0.04 -0.03 0.06 -0.05 0.03 0.02 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.08 -0.12 0.70 0.00 0.18 37 1 0.12 -0.05 -0.09 0.10 0.01 -0.05 0.22 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.05 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.04 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.01 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.13 -0.11 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 376.5362 398.3661 404.3650 Red. masses -- 8.1384 4.0529 2.9567 Frc consts -- 0.6798 0.3789 0.2848 IR Inten -- 1.7477 17.2719 0.0152 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -0.03 -0.16 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.01 0.03 0.04 0.10 -0.15 -0.14 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.02 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.05 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.04 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.07 -0.20 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.01 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 0.04 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 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.00 0.02 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.11 0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.49 0.06 0.37 0.00 0.19 -0.12 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.01 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.03 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.01 0.01 0.01 0.00 0.01 0.01 0.42 0.05 0.08 40 1 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.45 -0.06 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.06 0.08 42 1 0.01 0.01 -0.00 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.01 -0.01 -0.08 -0.49 -0.17 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.2541 448.7742 450.0418 Red. masses -- 2.6009 6.6546 7.8105 Frc consts -- 0.2567 0.7896 0.9320 IR Inten -- 1.5201 78.2177 127.7025 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.08 0.01 -0.04 0.04 2 9 0.02 -0.08 0.06 -0.09 -0.11 -0.09 -0.15 -0.19 -0.17 3 9 0.01 -0.01 0.00 0.10 0.07 0.08 0.18 0.10 0.19 4 8 -0.03 -0.10 0.08 0.07 -0.01 -0.02 0.03 0.02 0.07 5 1 -0.03 -0.10 -0.01 0.09 -0.14 -0.13 0.03 -0.03 0.48 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 -0.02 0.00 0.02 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.17 -0.02 0.06 -0.12 10 7 0.01 0.00 0.01 0.06 0.03 -0.05 -0.05 -0.01 0.04 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 -0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.06 0.00 0.06 0.02 0.02 -0.03 15 6 -0.02 -0.02 -0.00 -0.06 0.04 0.04 -0.01 0.09 -0.04 16 6 0.02 0.06 -0.07 0.02 0.08 -0.08 -0.07 0.12 -0.08 17 6 -0.01 0.08 -0.04 -0.06 -0.01 -0.13 -0.09 -0.06 -0.22 18 6 -0.03 0.09 -0.02 -0.03 0.00 -0.03 0.04 -0.02 -0.08 19 6 0.02 0.02 -0.00 0.03 -0.10 0.03 -0.08 -0.13 0.13 20 6 0.01 -0.01 -0.01 0.02 0.05 0.12 0.06 0.10 0.19 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 0.06 0.02 -0.06 22 6 0.01 0.00 0.00 0.03 0.01 0.13 -0.02 0.00 -0.09 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 -0.07 0.09 -0.00 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.08 -0.06 25 6 -0.03 -0.01 -0.00 -0.16 0.11 -0.03 0.13 -0.06 0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 -0.06 0.03 27 6 0.00 0.00 0.00 0.09 0.01 -0.04 -0.07 -0.01 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 0.04 0.02 0.03 29 6 0.03 0.00 0.00 0.06 0.08 0.07 -0.05 -0.06 -0.04 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 0.01 -0.10 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.14 -0.03 0.09 0.08 0.03 32 1 -0.05 0.06 0.03 -0.03 -0.02 -0.05 0.02 0.00 0.02 33 1 0.06 -0.07 -0.07 0.06 0.01 0.00 -0.03 0.01 0.02 34 1 -0.00 0.06 -0.13 0.08 0.08 -0.07 -0.04 0.12 0.09 35 1 -0.03 0.14 0.01 0.02 0.15 0.02 0.17 0.19 -0.04 36 1 0.26 -0.03 0.00 -0.09 0.00 0.08 0.12 0.02 -0.01 37 1 0.08 0.01 0.00 0.19 -0.25 -0.10 -0.13 0.14 0.07 38 1 0.05 0.00 0.02 0.11 0.14 -0.16 -0.08 -0.08 0.09 39 1 0.01 0.01 0.01 0.23 -0.01 -0.04 -0.17 -0.00 0.01 40 1 0.07 0.01 0.00 0.17 0.08 0.20 -0.14 -0.06 -0.13 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.05 -0.13 -0.04 42 1 -0.42 0.28 -0.37 0.09 -0.10 0.15 0.05 -0.03 0.02 43 1 0.10 0.53 0.17 -0.11 -0.19 -0.04 -0.04 -0.06 -0.02 31 32 33 A A A Frequencies -- 458.7878 483.6416 496.0266 Red. masses -- 5.5186 5.0534 1.1591 Frc consts -- 0.6844 0.6964 0.1680 IR Inten -- 0.8219 15.3330 31.7656 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 0.00 -0.03 0.01 -0.01 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 0.02 3 9 -0.01 -0.02 -0.02 0.04 -0.00 -0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.03 -0.03 0.06 -0.01 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.09 -0.11 -0.33 0.03 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.06 -0.01 -0.02 -0.02 -0.00 14 6 -0.00 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.25 0.05 0.16 -0.02 0.02 -0.00 16 6 0.04 0.02 -0.04 0.16 -0.01 -0.08 0.02 -0.00 -0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 18 6 -0.05 0.03 -0.00 -0.10 -0.02 0.09 -0.03 0.00 0.00 19 6 0.05 -0.01 -0.05 0.25 0.01 -0.18 0.00 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.01 0.02 -0.02 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.00 23 6 -0.13 -0.10 -0.04 0.00 0.07 -0.01 0.01 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.05 0.01 -0.01 -0.01 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.06 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 -0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.04 -0.02 0.05 0.01 -0.02 -0.00 0.01 32 1 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.44 -0.02 -0.22 0.00 0.00 0.10 35 1 -0.10 0.05 0.04 -0.22 -0.02 0.17 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 0.00 0.00 -0.03 37 1 -0.19 -0.17 -0.14 -0.01 0.12 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -0.13 0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.12 0.02 0.01 0.02 0.02 -0.00 -0.01 40 1 -0.43 -0.02 0.02 0.03 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.20 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.10 -0.13 0.15 -0.02 -0.02 0.02 43 1 0.03 0.02 0.00 -0.20 -0.23 -0.06 -0.03 -0.03 -0.01 34 35 36 A A A Frequencies -- 537.7951 542.8355 556.7043 Red. masses -- 5.8652 7.1309 6.7850 Frc consts -- 0.9995 1.2380 1.2389 IR Inten -- 468.5461 36.6904 6.1365 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.15 0.12 -0.08 -0.03 -0.01 2 9 -0.04 0.03 -0.05 -0.02 0.02 -0.02 0.02 -0.00 0.03 3 9 0.06 -0.04 0.10 0.03 -0.02 0.05 -0.01 0.03 -0.00 4 8 0.06 -0.09 0.08 0.02 -0.04 0.04 0.05 0.02 -0.01 5 1 0.10 -0.26 -0.22 0.03 -0.09 -0.43 0.09 -0.15 -0.06 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.01 -0.06 0.03 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.11 -0.06 0.10 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 0.00 -0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.11 -0.03 -0.06 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.00 -0.03 0.05 -0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.03 -0.07 0.01 0.00 -0.00 0.02 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.00 0.04 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.00 0.06 20 6 0.05 0.20 -0.14 0.03 0.09 -0.07 0.07 -0.03 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.01 0.01 0.08 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.02 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.04 0.04 0.01 -0.11 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.10 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.09 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.08 0.02 0.05 -0.19 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.11 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.07 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.03 0.01 0.23 0.28 0.05 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 -0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.30 0.03 -0.03 0.12 -0.03 -0.04 -0.01 35 1 -0.07 -0.37 -0.03 -0.03 -0.18 -0.02 0.07 -0.00 0.01 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 0.07 -0.08 37 1 0.06 0.03 -0.03 0.02 -0.16 0.01 0.24 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.13 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.30 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.05 -0.08 -0.27 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -0.10 0.27 0.03 0.05 42 1 -0.14 -0.04 0.04 -0.06 -0.01 0.01 -0.02 -0.08 0.10 43 1 -0.19 -0.06 -0.01 -0.07 -0.01 -0.00 -0.28 -0.16 -0.03 37 38 39 A A A Frequencies -- 563.9573 573.3911 578.4561 Red. masses -- 3.9843 7.1643 3.6789 Frc consts -- 0.7466 1.3878 0.7253 IR Inten -- 52.6297 5.8691 37.8754 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.04 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.06 -0.01 0.00 -0.00 -0.02 0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.00 0.00 5 1 0.11 -0.12 -0.22 -0.01 0.02 -0.02 -0.04 0.08 -0.02 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -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 0.02 0.04 0.01 0.02 -0.04 0.00 0.11 0.02 0.01 10 7 0.02 0.01 0.02 -0.01 -0.14 0.06 -0.09 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.07 0.02 0.02 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.03 17 6 0.22 0.02 -0.14 0.03 -0.00 -0.02 0.10 -0.00 -0.08 18 6 -0.01 0.04 0.06 -0.02 -0.00 -0.01 -0.04 0.01 -0.01 19 6 -0.02 -0.07 0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.09 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 22 6 -0.09 0.04 -0.01 -0.01 -0.04 0.00 -0.16 -0.03 -0.03 23 6 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 24 6 0.02 0.02 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.16 -0.03 -0.02 26 6 -0.02 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.01 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.22 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.26 0.03 -0.03 0.02 -0.00 30 6 -0.02 -0.02 -0.01 0.01 0.10 -0.08 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.25 -0.01 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 34 1 -0.38 -0.00 0.08 -0.04 0.02 0.03 -0.12 0.03 0.08 35 1 -0.34 0.10 0.33 -0.07 -0.00 0.03 -0.22 0.01 0.12 36 1 0.28 0.09 0.14 -0.02 -0.03 0.03 0.09 -0.04 0.03 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -0.01 38 1 -0.07 -0.02 -0.02 0.08 0.17 -0.21 0.42 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.35 0.08 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.29 0.23 0.33 0.07 0.05 41 1 -0.07 -0.02 -0.02 0.01 0.27 0.06 0.42 0.03 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.28 -0.18 -0.03 0.04 0.02 0.01 0.14 0.07 0.02 40 41 42 A A A Frequencies -- 586.6449 598.9955 632.6521 Red. masses -- 3.7261 7.7821 8.8485 Frc consts -- 0.7555 1.6451 2.0866 IR Inten -- 50.5951 53.4830 559.8965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.11 0.09 0.01 -0.20 -0.02 2 9 -0.05 0.00 -0.01 0.00 -0.10 0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.02 0.02 -0.03 0.09 -0.07 -0.01 0.02 -0.04 4 8 -0.06 -0.03 0.03 0.01 0.06 0.06 -0.04 -0.10 -0.05 5 1 -0.09 0.17 -0.18 0.02 0.05 0.14 -0.07 0.03 0.00 6 7 0.02 0.01 0.02 0.01 0.01 0.05 0.05 -0.00 -0.00 7 7 -0.05 0.00 0.01 -0.05 0.01 0.04 -0.08 0.00 -0.03 8 7 0.01 -0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 0.02 9 7 -0.06 -0.04 -0.05 0.06 -0.19 -0.06 -0.07 0.16 0.20 10 7 0.03 0.00 -0.02 0.01 -0.02 -0.07 -0.01 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.01 0.05 0.02 -0.00 -0.01 12 6 -0.05 -0.00 0.01 -0.05 -0.01 0.03 -0.08 0.01 -0.02 13 6 0.12 0.02 -0.00 -0.00 -0.02 -0.10 0.14 0.01 0.06 14 6 0.10 -0.03 -0.00 0.01 0.05 -0.21 0.07 -0.08 0.04 15 6 -0.04 0.03 0.08 -0.06 -0.08 -0.16 0.03 -0.04 -0.07 16 6 -0.08 0.05 0.07 -0.11 -0.15 -0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.17 0.01 -0.01 -0.03 0.02 -0.05 -0.07 18 6 -0.08 -0.01 0.02 0.12 0.05 0.21 0.08 0.04 0.19 19 6 0.02 0.01 -0.06 0.17 0.16 0.11 0.12 0.34 0.03 20 6 -0.02 0.04 -0.01 -0.08 -0.04 0.09 -0.12 0.05 0.02 21 6 -0.03 -0.07 -0.05 0.08 0.08 -0.19 -0.04 0.11 0.04 22 6 0.19 -0.05 0.02 -0.05 -0.01 -0.19 -0.02 0.28 0.16 23 6 0.02 -0.00 0.02 -0.02 -0.14 0.07 0.02 -0.00 -0.07 24 6 -0.03 -0.01 -0.00 0.01 -0.11 0.03 0.00 0.01 0.05 25 6 0.05 0.00 0.03 -0.02 0.03 0.03 0.01 0.01 -0.03 26 6 -0.00 -0.01 0.02 -0.02 0.04 0.07 0.01 0.01 -0.08 27 6 -0.01 0.01 0.01 -0.01 -0.01 0.09 0.02 -0.02 -0.07 28 6 0.07 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 29 6 -0.01 0.02 0.01 -0.01 0.03 0.03 0.01 -0.04 -0.04 30 6 -0.01 -0.00 0.01 -0.01 0.05 0.02 0.01 0.01 -0.06 31 6 -0.06 -0.04 -0.02 0.03 -0.05 -0.04 -0.02 0.06 0.04 32 1 0.03 0.01 0.02 0.03 0.01 0.05 0.03 -0.00 -0.01 33 1 -0.10 0.00 0.00 -0.12 0.01 0.04 -0.22 0.01 -0.05 34 1 -0.27 0.05 0.18 -0.16 -0.15 -0.11 -0.15 -0.09 0.03 35 1 -0.46 -0.02 0.28 0.07 0.13 0.29 0.02 0.03 0.22 36 1 -0.35 -0.08 -0.11 0.28 0.08 -0.11 -0.03 0.14 -0.23 37 1 0.01 -0.03 -0.01 0.04 -0.23 -0.04 -0.04 0.06 0.01 38 1 -0.13 -0.02 0.01 0.01 0.05 0.05 0.02 0.02 -0.11 39 1 -0.14 0.01 0.01 0.01 0.03 0.11 0.03 -0.07 -0.12 40 1 -0.12 0.01 -0.01 0.01 0.02 0.10 0.01 -0.04 -0.05 41 1 -0.12 -0.03 -0.02 0.01 0.06 0.03 0.00 0.03 -0.04 42 1 0.04 0.06 -0.09 0.09 -0.06 -0.01 -0.03 0.08 -0.06 43 1 0.22 0.11 0.01 -0.15 -0.12 -0.08 0.31 0.17 0.09 43 44 45 A A A Frequencies -- 649.0984 660.3469 663.0635 Red. masses -- 6.6140 4.2805 6.2910 Frc consts -- 1.6419 1.0997 1.6296 IR Inten -- 554.6617 61.2732 39.9651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 0.05 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.11 0.07 0.02 0.03 0.03 0.01 0.02 0.02 3 9 0.06 -0.03 0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 8 0.01 -0.08 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 5 1 0.01 -0.09 -0.29 0.03 -0.08 0.03 -0.01 0.01 -0.12 6 7 0.02 0.01 0.03 0.13 -0.01 -0.01 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.15 -0.01 -0.06 0.08 0.01 0.05 8 7 0.07 -0.00 0.00 0.26 0.00 0.07 -0.15 -0.00 -0.05 9 7 -0.02 -0.01 0.04 0.10 -0.01 0.02 -0.04 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.05 0.00 0.01 -0.17 0.01 -0.06 0.10 -0.00 0.05 13 6 -0.05 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.04 -0.02 -0.04 15 6 0.08 0.04 -0.03 -0.01 0.01 -0.01 0.07 0.00 -0.05 16 6 -0.01 0.07 0.07 0.01 0.01 -0.00 -0.03 0.01 0.03 17 6 0.07 0.01 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.13 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.04 -0.20 -0.12 -0.01 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.09 0.05 0.07 0.01 -0.00 0.01 -0.07 0.02 0.05 21 6 0.04 0.24 -0.16 -0.01 0.00 -0.00 0.02 0.10 -0.07 22 6 -0.02 0.27 -0.08 -0.04 -0.01 -0.01 0.01 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.02 -0.01 0.01 -0.00 -0.09 0.02 24 6 0.03 -0.08 0.02 -0.16 -0.02 -0.03 0.08 -0.05 0.03 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 26 6 -0.04 0.12 0.07 0.07 -0.08 -0.06 0.04 -0.20 -0.16 27 6 -0.02 -0.01 0.11 -0.01 0.01 -0.11 0.06 0.02 -0.23 28 6 -0.00 -0.03 0.01 0.04 0.03 0.00 -0.02 0.04 -0.02 29 6 0.02 -0.07 -0.05 -0.05 0.07 0.07 -0.05 0.17 0.18 30 6 0.01 0.05 -0.11 0.02 -0.02 0.12 -0.06 -0.05 0.26 31 6 0.01 -0.10 0.02 -0.01 0.09 -0.04 -0.01 0.22 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.16 0.02 0.02 -0.61 0.00 -0.16 0.36 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.01 -0.07 0.02 0.05 35 1 -0.19 -0.13 -0.11 -0.01 -0.02 -0.04 -0.07 -0.03 -0.01 36 1 0.19 0.27 -0.37 0.17 0.01 0.07 0.01 0.11 -0.17 37 1 -0.09 -0.09 0.03 0.37 -0.01 0.06 -0.18 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.10 -0.05 0.08 -0.20 -0.10 39 1 0.01 -0.04 0.10 -0.14 0.01 -0.12 0.10 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.06 0.02 0.01 0.18 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.05 0.09 -0.02 -0.06 0.25 42 1 -0.13 -0.01 -0.07 -0.02 0.00 0.12 -0.03 -0.01 -0.11 43 1 -0.05 0.04 -0.01 -0.13 0.00 0.13 0.06 0.01 -0.10 46 47 48 A A A Frequencies -- 664.8391 691.5945 694.4339 Red. masses -- 3.4673 3.7306 5.6374 Frc consts -- 0.9030 1.0513 1.6017 IR Inten -- 1.2916 37.1952 20.7513 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.04 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.02 4 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.01 5 1 0.01 -0.03 -0.03 -0.00 0.00 0.01 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.02 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.02 -0.02 -0.05 8 7 0.13 -0.00 0.03 -0.08 -0.00 -0.02 0.02 0.01 0.04 9 7 -0.17 -0.03 -0.04 -0.00 0.00 -0.00 -0.07 0.01 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.01 -0.27 0.00 -0.05 0.03 -0.02 -0.04 12 6 -0.09 0.00 -0.02 -0.11 0.00 -0.01 0.02 0.01 -0.04 13 6 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.13 0.01 0.12 14 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.03 -0.00 -0.02 0.29 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 -0.10 -0.02 0.03 17 6 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.10 -0.06 -0.06 20 6 0.07 -0.01 -0.05 -0.03 0.00 0.02 -0.24 0.03 0.18 21 6 0.05 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.00 0.00 0.00 0.07 0.05 0.02 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 31 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.79 0.00 -0.14 0.08 -0.00 -0.03 33 1 -0.32 0.01 -0.06 -0.35 0.02 -0.03 0.04 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.05 0.00 0.03 -0.50 -0.01 0.22 35 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 36 1 -0.15 -0.01 -0.01 0.00 -0.01 0.01 0.18 -0.09 0.29 37 1 -0.65 -0.05 -0.15 -0.00 0.00 -0.00 -0.13 0.06 -0.02 38 1 0.11 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.04 0.00 -0.00 0.00 0.08 0.00 0.02 40 1 0.27 0.05 0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.03 42 1 -0.02 -0.02 0.04 0.00 -0.01 -0.03 -0.12 0.00 0.17 43 1 -0.09 -0.01 0.04 0.01 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 739.8966 741.0681 770.8094 Red. masses -- 4.6039 3.1327 6.3143 Frc consts -- 1.4850 1.0136 2.2104 IR Inten -- 126.0392 40.2236 27.8590 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.01 2 9 -0.04 -0.03 -0.06 0.02 0.02 0.03 -0.07 -0.05 -0.12 3 9 -0.04 -0.04 -0.04 0.02 0.02 0.02 -0.15 -0.15 -0.18 4 8 -0.01 -0.06 -0.05 0.00 0.03 0.03 0.03 0.02 0.01 5 1 -0.00 -0.09 -0.05 -0.00 0.05 0.02 0.04 -0.07 -0.05 6 7 0.01 -0.03 -0.08 -0.01 0.01 0.04 -0.01 0.02 0.06 7 7 0.03 -0.03 -0.06 -0.01 0.01 0.03 -0.03 0.03 0.03 8 7 -0.06 0.02 0.06 0.02 -0.01 -0.03 0.09 -0.01 -0.04 9 7 0.02 -0.08 -0.10 -0.00 0.04 0.06 0.02 0.00 0.01 10 7 -0.00 -0.02 -0.05 -0.02 0.00 0.02 -0.00 0.00 0.01 11 6 0.01 -0.03 -0.08 -0.01 0.01 0.04 -0.01 0.02 0.05 12 6 0.02 0.03 -0.06 -0.01 -0.02 0.03 -0.00 -0.02 0.04 13 6 -0.02 0.03 0.26 0.03 -0.01 -0.13 -0.14 -0.07 -0.22 14 6 -0.01 -0.04 0.11 0.01 0.02 -0.06 -0.01 0.01 -0.03 15 6 0.04 0.01 0.08 -0.03 -0.01 -0.03 0.20 0.12 0.09 16 6 0.04 0.07 0.05 -0.02 -0.03 -0.03 0.11 0.28 0.15 17 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 18 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.07 -0.02 0.13 19 6 0.01 0.05 0.02 -0.01 -0.03 -0.01 0.07 -0.05 0.09 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 21 6 -0.02 0.17 -0.02 -0.01 -0.08 -0.01 0.02 0.01 0.02 22 6 0.07 0.03 -0.09 0.01 -0.00 0.06 -0.03 -0.01 -0.00 23 6 -0.07 -0.04 -0.01 -0.10 0.01 -0.02 0.02 0.01 0.01 24 6 -0.00 -0.02 -0.06 -0.04 0.01 0.02 -0.03 0.00 0.00 25 6 0.14 0.00 -0.00 0.18 0.03 0.05 0.01 0.01 0.01 26 6 -0.08 0.03 0.01 -0.08 -0.03 -0.03 -0.00 -0.01 -0.00 27 6 0.07 0.04 0.05 0.11 0.00 0.00 0.01 -0.01 -0.00 28 6 -0.15 -0.01 -0.01 -0.19 -0.03 -0.04 -0.02 -0.00 -0.01 29 6 0.07 0.01 0.06 0.11 0.01 0.00 0.01 0.01 -0.01 30 6 -0.08 -0.04 0.03 -0.10 -0.00 -0.04 -0.00 0.01 -0.01 31 6 0.05 -0.01 -0.03 0.05 0.02 0.03 0.00 0.00 0.01 32 1 -0.02 -0.00 -0.07 0.01 0.00 0.04 0.02 -0.02 0.04 33 1 0.10 -0.01 -0.12 -0.05 0.01 0.06 -0.19 0.03 0.08 34 1 0.11 0.07 0.06 -0.04 -0.03 -0.04 0.14 0.28 0.42 35 1 -0.00 0.04 0.06 -0.01 -0.02 -0.03 0.17 0.14 0.16 36 1 0.21 0.18 -0.02 -0.04 -0.09 0.01 -0.24 -0.01 0.02 37 1 0.47 -0.02 0.09 0.68 0.06 0.15 -0.04 0.00 -0.01 38 1 -0.24 -0.01 0.04 -0.29 -0.05 -0.09 -0.04 -0.02 -0.02 39 1 0.14 0.05 0.06 0.20 0.01 0.02 -0.00 -0.01 0.00 40 1 0.17 0.02 0.07 0.22 0.03 0.03 -0.01 0.00 -0.00 41 1 -0.21 -0.01 0.04 -0.26 -0.04 -0.09 -0.04 -0.01 -0.03 42 1 -0.15 0.08 0.20 0.09 -0.03 -0.11 -0.15 -0.08 -0.20 43 1 0.08 0.12 0.26 -0.02 -0.06 -0.14 -0.14 -0.03 -0.17 52 53 54 A A A Frequencies -- 780.6252 789.4089 810.6187 Red. masses -- 1.8908 6.7371 3.2251 Frc consts -- 0.6789 2.4736 1.2486 IR Inten -- 65.5028 20.6716 163.2891 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 0.00 -0.00 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.04 -0.07 -0.19 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.04 13 6 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.08 -0.13 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.00 0.01 0.01 0.01 0.00 -0.03 0.04 -0.07 0.02 16 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.07 0.03 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.02 21 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.04 0.02 0.20 0.16 22 6 0.04 0.01 0.01 -0.02 0.03 0.08 -0.02 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.03 0.05 0.00 24 6 0.14 0.01 0.03 0.04 -0.05 -0.14 0.00 0.03 -0.02 25 6 -0.09 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.02 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.01 0.01 0.00 28 6 0.10 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.01 29 6 -0.05 -0.01 -0.01 -0.00 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.01 0.00 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.03 -0.05 -0.13 -0.00 -0.01 -0.00 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 -0.30 0.04 0.05 34 1 0.03 0.02 0.01 -0.10 -0.01 0.03 -0.38 -0.06 0.07 35 1 -0.00 0.01 0.02 0.07 -0.00 -0.05 0.15 -0.05 -0.22 36 1 0.09 -0.01 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.17 37 1 0.85 0.05 0.19 -0.05 -0.01 0.07 0.16 0.06 0.05 38 1 0.25 0.04 0.05 -0.12 0.26 0.29 0.00 0.00 0.03 39 1 0.04 0.00 0.00 -0.00 0.11 -0.13 -0.00 0.01 0.01 40 1 0.06 0.01 0.01 0.02 -0.17 -0.03 0.02 -0.01 -0.01 41 1 0.27 0.04 0.06 -0.11 0.07 0.43 0.03 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.04 -0.02 -0.05 -0.10 -0.03 -0.22 43 1 0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.13 55 56 57 A A A Frequencies -- 834.1870 841.2458 842.2245 Red. masses -- 1.4376 1.5218 1.3508 Frc consts -- 0.5894 0.6345 0.5645 IR Inten -- 28.5404 53.5167 11.4594 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 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 -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 1 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 6 7 0.04 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.05 0.02 -0.02 0.01 0.00 -0.00 17 6 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.02 -0.12 -0.01 0.09 -0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 22 6 -0.01 -0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 0.01 26 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.09 -0.01 -0.02 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.07 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 33 1 0.91 -0.04 0.11 -0.24 0.00 -0.05 0.01 -0.00 0.00 34 1 -0.17 0.01 0.10 -0.32 0.03 0.19 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.68 -0.04 -0.50 0.02 -0.00 -0.01 36 1 -0.12 0.00 -0.02 0.09 -0.03 -0.08 0.06 0.01 0.02 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.02 0.01 0.01 38 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.64 0.09 0.13 39 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.61 0.08 0.12 40 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.26 -0.04 -0.05 41 1 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.26 -0.03 -0.05 42 1 0.01 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 847.3802 853.8680 860.5331 Red. masses -- 1.4936 1.8205 1.6247 Frc consts -- 0.6319 0.7820 0.7089 IR Inten -- 20.6004 95.9834 27.2014 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 -0.00 2 9 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.00 0.05 0.04 0.01 -0.16 0.03 -0.00 0.01 0.00 6 7 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 -0.00 0.01 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.02 0.10 0.01 -0.07 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.07 0.02 0.05 0.00 -0.00 -0.00 15 6 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.00 0.00 16 6 -0.11 -0.01 0.07 -0.06 0.01 0.03 0.00 -0.00 -0.00 17 6 0.08 0.00 -0.05 0.03 -0.00 -0.02 -0.00 -0.00 0.00 18 6 -0.06 0.02 0.03 -0.03 -0.00 0.03 0.00 -0.00 0.00 19 6 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 21 6 0.06 -0.00 0.02 -0.15 0.05 0.01 0.01 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.06 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 0.01 0.04 0.03 0.03 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.02 0.00 -0.01 0.08 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.38 -0.00 -0.17 -0.01 0.00 0.00 35 1 0.28 0.00 -0.22 0.18 0.00 -0.11 -0.00 0.00 0.00 36 1 -0.36 -0.01 -0.07 0.71 0.07 0.26 -0.04 -0.00 -0.01 37 1 0.07 -0.00 0.00 -0.15 0.04 0.01 -0.08 -0.01 -0.01 38 1 0.04 0.01 0.01 -0.05 0.00 0.00 0.13 0.02 0.03 39 1 0.04 0.01 0.01 -0.04 -0.00 -0.03 0.16 0.02 0.03 40 1 -0.02 -0.00 -0.00 0.05 -0.01 -0.01 0.72 0.09 0.14 41 1 -0.02 -0.00 -0.00 0.04 -0.01 0.02 0.57 0.07 0.11 42 1 -0.09 -0.01 0.03 0.15 0.00 -0.13 -0.00 0.00 0.01 43 1 -0.05 0.01 0.03 0.12 -0.00 -0.09 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 881.5088 883.2958 907.8419 Red. masses -- 1.6665 2.8918 4.7154 Frc consts -- 0.7630 1.3293 2.2898 IR Inten -- 143.4007 351.4210 67.4539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.01 -0.11 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.05 -0.01 -0.01 -0.02 3 9 0.01 0.01 0.02 -0.03 -0.03 -0.04 0.01 0.00 0.01 4 8 0.01 0.06 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.02 0.05 0.00 -0.04 -0.10 -0.01 0.02 0.17 -0.01 6 7 0.03 -0.01 0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.01 9 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.14 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.02 -0.12 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.04 -0.03 -0.01 0.08 0.09 0.05 -0.09 -0.10 0.04 14 6 0.02 -0.02 0.03 -0.03 0.05 -0.06 0.10 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.07 0.09 -0.09 -0.01 -0.02 0.06 16 6 0.01 -0.02 0.02 -0.02 0.05 -0.06 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.03 -0.01 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.03 -0.01 0.03 0.06 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.09 0.06 0.04 -0.02 0.01 -0.11 22 6 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.03 0.04 0.08 -0.06 0.13 0.25 24 6 0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.05 0.19 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.01 0.02 0.00 0.03 -0.03 0.02 0.09 -0.12 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.04 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.92 -0.02 0.16 0.69 0.02 0.14 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.00 -0.09 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.03 -0.01 -0.01 0.06 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.03 0.09 -0.02 0.07 0.13 0.01 -0.14 36 1 0.19 -0.02 -0.01 -0.42 0.04 0.02 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.07 0.01 0.09 0.16 -0.12 0.24 0.41 38 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.21 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.11 0.02 42 1 -0.10 -0.01 -0.03 0.26 0.03 0.12 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.01 -0.03 -0.06 -0.00 0.06 0.12 0.13 64 65 66 A A A Frequencies -- 930.8782 940.4436 963.7090 Red. masses -- 3.3625 4.4412 6.4340 Frc consts -- 1.7167 2.3143 3.5207 IR Inten -- 440.2737 95.5946 17.7768 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.06 0.05 0.07 -0.03 -0.00 -0.01 0.01 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.36 0.29 7 7 -0.00 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.09 0.05 -0.00 0.17 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.05 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.02 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.11 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.01 0.04 0.01 -0.01 -0.00 -0.01 15 6 0.09 -0.09 0.10 0.06 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.07 0.07 0.00 0.00 -0.00 17 6 0.03 0.02 0.04 0.02 0.01 0.03 0.00 -0.00 0.00 18 6 -0.03 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 23 6 0.02 0.10 -0.10 -0.06 -0.21 0.33 -0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.10 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.07 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.04 0.08 0.04 -0.02 0.04 0.01 0.13 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.34 34 1 0.05 -0.03 0.09 0.03 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.07 -0.04 -0.00 -0.01 -0.00 36 1 0.06 -0.01 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.05 37 1 0.04 0.02 -0.22 -0.15 0.01 0.65 0.01 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.00 0.00 -0.00 39 1 0.03 0.01 -0.07 -0.08 -0.03 0.07 0.01 0.00 -0.01 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.45 -0.00 0.35 0.26 -0.01 0.19 -0.00 -0.01 -0.02 43 1 -0.44 -0.32 -0.21 -0.24 -0.18 -0.15 -0.03 0.01 0.12 67 68 69 A A A Frequencies -- 970.0958 986.5041 995.9848 Red. masses -- 1.3218 1.3184 3.5071 Frc consts -- 0.7329 0.7560 2.0498 IR Inten -- 1.0655 0.1639 205.2554 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 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.05 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.06 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 0.13 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 26 6 0.11 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.11 0.02 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.01 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.24 0.04 0.07 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.64 -0.09 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.71 0.09 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 40 1 0.02 0.00 0.01 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.01 0.73 0.09 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.31 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.18 -0.25 70 71 72 A A A Frequencies -- 1022.0079 1032.3726 1035.6522 Red. masses -- 3.5567 3.8692 3.0862 Frc consts -- 2.1888 2.4296 1.9503 IR Inten -- 127.9508 873.9231 60.0505 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.04 0.04 0.04 0.00 0.00 0.00 4 8 -0.00 0.14 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 5 1 0.08 -0.24 -0.02 -0.02 0.08 0.13 -0.00 0.02 -0.00 6 7 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.17 -0.04 0.01 0.16 -0.03 8 7 0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 9 7 0.01 -0.06 -0.04 -0.01 0.04 0.01 0.00 -0.04 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.11 -0.02 0.01 -0.13 -0.02 13 6 0.05 0.09 -0.07 -0.01 0.02 0.03 -0.01 0.05 0.01 14 6 -0.15 -0.18 0.18 0.03 0.04 -0.10 -0.01 -0.03 0.05 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.01 -0.00 -0.01 16 6 -0.04 0.11 -0.04 -0.04 0.22 -0.07 -0.01 0.01 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.00 -0.04 -0.00 -0.00 -0.01 18 6 0.04 -0.11 0.04 0.03 -0.18 0.06 0.01 -0.02 0.01 19 6 -0.01 0.05 -0.02 -0.01 0.10 -0.04 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.04 -0.00 -0.00 -0.00 21 6 0.05 -0.04 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.01 22 6 -0.01 0.06 -0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 23 6 -0.01 0.02 0.03 -0.00 -0.05 0.03 -0.00 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.02 0.17 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.01 -0.16 0.08 28 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.00 0.01 -0.07 0.01 -0.02 0.17 -0.04 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.02 0.01 -0.15 0.08 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 0.20 0.09 0.01 -0.20 -0.06 0.00 -0.18 -0.06 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.12 0.00 -0.21 -0.13 34 1 -0.01 0.11 -0.24 -0.13 0.23 -0.36 -0.01 0.01 -0.05 35 1 -0.09 -0.26 0.04 -0.09 -0.51 -0.06 -0.01 -0.04 0.01 36 1 -0.10 -0.01 -0.51 0.06 0.02 0.18 -0.02 -0.01 -0.17 37 1 -0.02 0.08 0.11 -0.01 -0.06 0.02 -0.01 0.07 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.08 0.11 0.03 0.22 -0.31 39 1 0.00 0.01 0.01 -0.02 0.13 0.03 0.07 -0.38 -0.10 40 1 -0.00 -0.00 0.01 -0.01 -0.08 0.08 0.04 0.23 -0.30 41 1 -0.00 0.01 0.00 -0.02 0.14 0.05 0.07 -0.41 -0.13 42 1 0.16 0.01 0.18 0.02 0.01 0.05 0.10 0.01 0.11 43 1 0.07 -0.19 -0.36 -0.17 -0.01 0.12 -0.11 -0.05 -0.01 73 74 75 A A A Frequencies -- 1036.7842 1091.6513 1138.8307 Red. masses -- 3.6483 2.0691 1.3361 Frc consts -- 2.3106 1.4528 1.0210 IR Inten -- 276.3590 21.7631 17.9601 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 0.02 -0.07 -0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.21 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.04 -0.03 -0.00 -0.12 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.19 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.09 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.06 0.17 0.01 0.02 -0.07 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.06 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.11 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.10 -0.05 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.10 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.10 -0.05 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.00 -0.24 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.29 -0.18 -0.00 0.02 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.10 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.22 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.36 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.05 0.02 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.02 -0.15 0.22 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.04 0.24 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.14 0.21 -0.05 0.05 0.21 -0.10 -0.06 0.53 41 1 -0.04 0.27 0.08 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.18 0.00 0.18 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.11 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4552 1162.7434 1176.7545 Red. masses -- 1.9201 1.8880 1.9047 Frc consts -- 1.5130 1.5039 1.5540 IR Inten -- 62.8393 33.4934 239.7009 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 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.12 -0.02 0.00 -0.02 -0.00 -0.01 0.06 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.06 0.01 -0.02 -0.07 0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.02 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.01 0.01 0.06 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.00 -0.01 -0.01 0.01 0.03 0.03 15 6 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.10 -0.15 21 6 -0.02 0.07 0.04 0.00 0.00 0.00 0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 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 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -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 -0.02 0.00 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.25 -0.27 -0.08 0.23 0.72 -0.00 0.02 0.01 34 1 0.11 -0.00 0.24 0.01 -0.00 0.02 0.29 0.04 0.54 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.23 0.60 0.28 36 1 -0.04 0.05 0.32 -0.01 0.00 0.02 0.04 0.02 -0.18 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 40 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.43 0.06 0.49 -0.09 0.02 0.13 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.27 -0.00 0.01 0.06 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4760 1205.6121 1222.7579 Red. masses -- 1.2160 1.4690 1.4908 Frc consts -- 1.0342 1.2581 1.3132 IR Inten -- 6.9375 9.7908 21.9300 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 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.02 -0.00 -0.02 0.14 -0.05 -0.01 0.02 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.10 0.05 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.09 8 7 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.04 0.07 9 7 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 0.01 12 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.01 13 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.04 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.06 0.05 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.04 -0.07 0.07 -0.00 -0.02 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 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 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.05 0.67 0.32 33 1 -0.00 0.00 0.00 -0.01 0.07 0.08 0.06 -0.30 -0.53 34 1 0.02 0.00 0.05 0.34 0.03 0.64 0.03 0.01 0.06 35 1 -0.01 -0.02 -0.01 -0.23 -0.49 -0.25 -0.04 -0.11 -0.04 36 1 -0.00 -0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.04 0.05 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.06 0.08 -0.41 -0.00 -0.01 0.03 -0.00 0.00 -0.01 39 1 -0.15 0.51 0.42 0.01 -0.04 -0.03 0.00 0.00 -0.00 40 1 -0.07 -0.11 0.45 0.00 0.01 -0.02 0.00 -0.00 -0.01 41 1 0.07 -0.29 -0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.13 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.01 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.4488 1240.7959 1244.3793 Red. masses -- 3.5876 3.8050 2.8675 Frc consts -- 3.2368 3.4515 2.6161 IR Inten -- 127.3104 84.4726 19.0939 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 2 9 0.01 0.01 0.01 0.05 0.06 0.07 0.03 0.03 0.04 3 9 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.02 4 8 0.00 0.03 0.01 -0.00 0.05 0.00 -0.00 -0.02 -0.00 5 1 0.00 0.05 0.02 0.02 -0.03 0.02 0.00 -0.07 -0.01 6 7 -0.00 -0.03 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 7 7 0.01 0.02 -0.03 0.01 0.03 -0.04 -0.00 -0.02 0.02 8 7 -0.02 -0.04 0.05 -0.02 -0.07 0.07 0.01 0.04 -0.04 9 7 -0.00 -0.01 0.02 -0.01 0.03 0.02 0.02 -0.06 -0.06 10 7 0.02 -0.04 -0.10 -0.01 0.02 0.05 0.01 -0.02 -0.05 11 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 12 6 -0.00 0.04 0.02 -0.00 0.06 0.02 0.00 -0.03 -0.01 13 6 0.01 0.02 -0.02 0.01 0.05 -0.03 -0.01 -0.02 0.01 14 6 -0.00 -0.09 -0.07 -0.01 -0.15 -0.06 -0.01 0.10 0.03 15 6 0.02 -0.02 0.03 0.07 -0.05 0.11 0.04 -0.03 0.05 16 6 0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.02 -0.02 -0.03 17 6 -0.01 -0.03 -0.02 -0.09 -0.14 -0.14 -0.06 -0.08 -0.09 18 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.08 -0.03 -0.01 -0.04 19 6 -0.01 0.02 -0.02 -0.02 0.11 -0.04 0.00 0.07 -0.01 20 6 0.02 0.04 0.02 0.11 0.10 0.13 0.05 0.00 0.07 21 6 -0.01 0.04 0.03 -0.01 0.05 0.01 0.00 -0.10 -0.00 22 6 -0.01 -0.04 0.04 0.01 -0.04 -0.03 -0.00 0.16 -0.02 23 6 -0.03 0.08 0.09 0.00 0.00 -0.02 0.01 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 -0.02 0.01 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.14 -0.00 -0.02 0.02 -0.03 0.08 0.11 26 6 0.03 -0.09 -0.08 -0.01 0.05 0.03 0.01 -0.05 -0.02 27 6 -0.02 0.01 0.10 0.01 -0.01 -0.03 -0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 0.03 -0.05 -0.13 -0.03 0.04 0.13 29 6 -0.02 0.05 0.08 0.01 -0.00 -0.03 0.00 -0.04 0.01 30 6 0.02 0.01 -0.12 -0.01 -0.01 0.04 -0.00 0.02 -0.01 31 6 0.01 -0.01 -0.04 -0.00 0.01 0.02 0.00 -0.01 -0.02 32 1 -0.00 0.13 0.05 -0.00 0.14 0.04 0.00 -0.07 -0.02 33 1 0.00 -0.01 -0.07 0.00 0.01 -0.06 0.00 -0.01 0.02 34 1 -0.04 -0.02 -0.07 -0.02 -0.06 -0.02 0.06 -0.02 0.09 35 1 0.07 0.20 0.06 0.14 0.54 0.14 0.01 0.14 0.02 36 1 0.04 0.06 -0.11 -0.04 0.03 0.25 -0.10 -0.15 0.42 37 1 0.12 -0.32 -0.44 -0.01 0.05 0.03 -0.08 0.21 0.34 38 1 0.07 -0.07 -0.31 -0.04 0.02 0.19 0.05 -0.00 -0.28 39 1 -0.02 -0.01 0.11 0.01 0.00 -0.03 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.05 -0.01 -0.03 0.08 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.33 -0.06 0.19 0.21 0.09 -0.30 -0.27 42 1 0.17 -0.01 -0.09 0.33 -0.02 -0.15 -0.14 0.01 0.07 43 1 -0.17 -0.02 0.08 -0.25 -0.04 0.10 0.14 0.03 -0.06 85 86 87 A A A Frequencies -- 1259.1277 1272.8322 1303.9911 Red. masses -- 2.5871 3.3372 1.9485 Frc consts -- 2.4166 3.1854 1.9521 IR Inten -- 30.9413 210.5900 113.4303 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 0.03 0.01 -0.03 0.24 0.02 0.07 -0.50 -0.05 6 7 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.01 7 7 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.05 8 7 -0.02 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.01 0.07 0.04 0.03 -0.12 -0.11 -0.01 0.02 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.09 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.04 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.15 -0.02 0.01 -0.16 -0.09 0.07 0.01 0.07 15 6 -0.03 0.01 -0.04 -0.04 0.00 -0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.04 0.05 0.06 0.05 0.06 0.07 0.00 0.01 0.00 18 6 0.02 0.01 0.03 0.02 0.00 0.03 0.01 0.01 0.02 19 6 -0.00 -0.05 -0.00 -0.01 -0.05 -0.01 -0.00 -0.00 -0.01 20 6 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.02 -0.03 -0.03 21 6 -0.01 0.08 -0.00 -0.04 -0.05 0.11 0.01 -0.04 -0.08 22 6 0.02 -0.11 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.05 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.13 -0.05 -0.01 -0.05 0.05 25 6 -0.03 0.04 0.13 -0.01 0.08 -0.00 0.01 -0.06 -0.02 26 6 0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 -0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.01 0.01 29 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.03 -0.01 0.00 0.04 0.00 0.03 -0.20 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.03 0.00 0.01 0.00 -0.04 34 1 -0.01 0.02 -0.01 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.01 -0.02 0.02 0.03 0.03 0.05 -0.00 -0.05 -0.01 36 1 -0.01 0.07 0.07 -0.13 -0.11 0.66 -0.16 -0.12 0.61 37 1 -0.14 0.44 0.54 0.05 -0.22 -0.17 0.01 -0.02 -0.07 38 1 0.05 0.05 -0.36 -0.05 -0.05 0.30 0.03 0.03 -0.16 39 1 0.00 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.01 -0.28 0.02 -0.01 -0.07 -0.03 -0.01 0.18 41 1 0.04 -0.14 -0.14 0.03 -0.14 -0.07 -0.04 0.16 0.11 42 1 0.22 -0.01 -0.08 0.16 -0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.17 -0.07 0.03 0.05 -0.04 -0.15 88 89 90 A A A Frequencies -- 1309.5636 1324.9028 1333.9234 Red. masses -- 2.5369 1.3978 1.7548 Frc consts -- 2.5633 1.4457 1.8397 IR Inten -- 9.9945 82.4050 68.8982 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.08 0.56 0.04 -0.07 0.50 0.04 6 7 0.01 0.15 -0.04 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.03 -0.01 -0.16 -0.00 -0.01 0.01 0.00 0.00 -0.02 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.00 -0.01 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.18 -0.00 0.00 0.00 -0.00 -0.02 0.02 12 6 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.00 0.02 0.02 0.00 -0.01 0.02 -0.05 -0.00 0.04 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.00 -0.09 -0.02 0.04 15 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 0.00 0.04 25 6 0.01 -0.04 -0.00 0.00 -0.07 0.05 0.01 -0.00 -0.05 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.07 0.36 0.45 -0.00 0.01 0.01 -0.01 0.04 0.05 33 1 -0.03 0.12 0.25 -0.00 -0.01 -0.01 -0.01 0.01 0.05 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.04 -0.00 0.01 0.05 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.03 -0.02 0.13 -0.09 -0.06 0.34 37 1 0.01 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.13 0.08 0.08 -0.46 -0.05 -0.05 0.30 39 1 0.01 -0.05 -0.04 0.08 -0.27 -0.22 -0.07 0.23 0.19 40 1 -0.02 -0.01 0.12 -0.06 -0.07 0.36 0.03 0.07 -0.21 41 1 -0.03 0.11 0.08 -0.07 0.26 0.20 0.03 -0.10 -0.10 42 1 -0.00 0.01 0.05 0.04 -0.00 -0.08 0.23 -0.04 -0.13 43 1 -0.26 0.01 0.22 0.08 0.01 -0.02 0.37 0.02 -0.26 91 92 93 A A A Frequencies -- 1346.1643 1359.5710 1368.4448 Red. masses -- 1.5723 2.1338 4.9432 Frc consts -- 1.6787 2.3238 5.4540 IR Inten -- 117.6488 35.8690 189.9732 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 -0.01 -0.01 -0.01 4 8 -0.02 0.01 0.01 -0.03 0.03 0.00 0.01 -0.01 -0.01 5 1 0.03 -0.22 -0.01 0.05 -0.33 -0.03 -0.02 0.12 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.00 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.01 -0.06 0.07 0.04 0.07 -0.17 -0.01 -0.00 0.03 9 7 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.06 0.00 -0.00 -0.00 13 6 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.08 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 0.05 -0.03 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.00 -0.02 0.04 -0.07 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.12 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.04 -0.01 -0.00 0.23 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.17 -0.10 26 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.08 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.03 -0.01 -0.02 0.24 -0.07 29 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 32 1 -0.01 0.04 0.05 -0.00 0.05 0.02 0.01 -0.03 -0.02 33 1 -0.01 0.02 0.10 0.03 -0.08 -0.22 -0.01 0.03 0.04 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.03 -0.03 0.05 35 1 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 36 1 0.05 0.03 -0.19 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.05 0.06 0.21 38 1 0.02 0.00 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.13 -0.09 0.01 -0.06 -0.03 0.07 -0.32 -0.13 40 1 -0.02 -0.04 0.14 -0.01 -0.02 0.07 -0.06 -0.14 0.42 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.04 0.05 42 1 0.29 -0.08 -0.00 0.65 -0.10 -0.47 -0.32 0.06 0.17 43 1 0.63 0.03 -0.54 0.00 0.15 0.20 -0.27 -0.06 0.16 94 95 96 A A A Frequencies -- 1387.9498 1399.0084 1407.7943 Red. masses -- 6.8320 8.5492 4.7922 Frc consts -- 7.7544 9.8586 5.5958 IR Inten -- 10.4863 432.9820 25.5704 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 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 0.11 0.17 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.14 0.01 9 7 0.00 -0.01 -0.01 -0.02 -0.13 0.16 -0.00 0.00 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.03 -0.22 -0.21 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.07 0.00 0.10 -0.00 -0.00 0.01 -0.01 16 6 0.05 -0.11 0.09 -0.03 -0.00 -0.04 -0.00 0.01 -0.01 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.03 0.01 -0.02 0.01 18 6 0.02 -0.18 0.04 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.03 0.37 -0.12 0.01 -0.06 0.03 0.00 -0.02 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 0.00 0.00 -0.00 -0.00 24 6 0.00 0.02 -0.01 -0.00 0.37 -0.13 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.02 -0.31 0.11 0.00 0.00 -0.00 26 6 0.00 0.02 -0.03 0.03 0.05 -0.19 0.00 -0.00 -0.00 27 6 -0.01 0.05 0.01 -0.06 0.23 0.15 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.03 0.01 -0.28 0.11 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.04 0.04 0.09 -0.26 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.09 0.00 -0.00 -0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.40 0.08 33 1 0.00 -0.04 -0.00 0.00 0.00 -0.02 0.02 -0.45 -0.21 34 1 0.26 -0.13 0.47 -0.04 -0.00 -0.07 -0.00 0.01 -0.01 35 1 0.03 -0.23 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.04 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.01 -0.02 -0.08 0.13 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.02 -0.02 0.05 -0.14 -0.16 -0.00 -0.00 0.00 40 1 -0.00 0.02 -0.01 -0.05 -0.00 0.27 -0.00 -0.00 0.00 41 1 -0.01 0.05 0.02 -0.05 0.17 0.12 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.07 0.12 0.01 -0.42 43 1 0.13 0.04 -0.08 -0.13 -0.02 0.08 -0.23 -0.05 0.15 97 98 99 A A A Frequencies -- 1422.3088 1442.1224 1459.7881 Red. masses -- 3.9145 1.3611 3.7134 Frc consts -- 4.6657 1.6678 4.6623 IR Inten -- 140.1417 53.7232 242.1705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.02 0.01 0.04 -0.00 -0.00 -0.00 0.02 0.03 0.03 3 9 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.02 0.04 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 8 7 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.01 0.02 0.01 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.01 -0.00 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.02 -0.02 -0.03 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 15 6 0.14 0.14 0.19 0.02 -0.00 0.03 -0.01 0.11 -0.03 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.04 0.10 -0.02 0.17 17 6 -0.09 -0.04 -0.14 0.01 0.01 0.01 -0.10 -0.11 -0.15 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.06 0.02 -0.09 19 6 -0.05 -0.12 -0.05 -0.04 -0.02 -0.05 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.00 0.00 0.01 -0.11 -0.02 -0.15 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.00 -0.01 0.02 34 1 0.07 -0.15 0.13 0.06 -0.01 0.10 -0.32 -0.03 -0.56 35 1 -0.14 -0.66 -0.23 0.01 -0.05 0.00 -0.15 -0.19 -0.18 36 1 -0.01 0.00 0.07 0.00 -0.00 0.00 -0.03 -0.00 0.13 37 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 42 1 -0.06 0.10 -0.26 0.38 -0.25 0.47 0.24 -0.13 0.18 43 1 -0.07 -0.24 -0.16 0.15 0.58 0.40 0.07 0.27 0.19 100 101 102 A A A Frequencies -- 1462.5749 1474.0484 1477.7539 Red. masses -- 3.6975 3.1719 4.4464 Frc consts -- 4.6601 4.0606 5.7208 IR Inten -- 54.0507 35.2518 477.9896 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.01 -0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 0.00 -0.01 -0.01 0.02 -0.09 -0.10 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.01 -0.04 0.23 0.19 -0.00 0.01 0.00 9 7 0.01 0.04 -0.06 -0.00 -0.01 0.01 0.03 0.04 -0.17 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.09 0.08 -0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 6 0.00 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 19 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.02 -0.00 -0.03 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 21 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 22 6 -0.01 -0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.00 0.06 23 6 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.00 -0.13 0.06 0.00 0.02 -0.02 -0.09 0.13 0.35 25 6 -0.00 0.08 -0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.07 26 6 0.05 -0.07 -0.20 -0.00 0.00 0.02 0.02 0.04 -0.10 27 6 -0.05 0.06 0.20 0.00 0.00 -0.01 0.01 -0.07 0.01 28 6 -0.00 0.09 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.10 29 6 0.05 -0.09 -0.18 -0.00 0.01 0.01 -0.00 0.07 -0.04 30 6 -0.05 0.09 0.22 0.00 -0.00 -0.01 0.03 -0.10 -0.07 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 -0.00 -0.02 -0.01 0.01 -0.30 -0.10 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 0.02 0.00 0.03 -0.00 -0.00 -0.00 0.04 -0.01 0.08 35 1 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.02 0.02 36 1 -0.02 0.00 0.06 -0.01 0.01 0.03 -0.01 0.02 0.03 37 1 0.01 0.02 -0.04 0.00 -0.01 -0.01 -0.11 0.21 0.43 38 1 -0.05 -0.20 0.42 0.01 0.02 -0.04 -0.06 -0.02 0.28 39 1 0.08 -0.39 -0.14 -0.00 0.02 -0.00 -0.08 0.24 0.27 40 1 -0.03 -0.21 0.30 0.00 0.01 -0.03 -0.07 0.01 0.34 41 1 0.09 -0.41 -0.17 -0.00 0.02 0.01 -0.07 0.23 0.21 42 1 0.01 0.01 -0.08 0.09 0.06 -0.72 0.02 -0.00 -0.02 43 1 0.00 -0.03 -0.02 -0.18 -0.24 -0.05 -0.01 -0.00 0.00 103 104 105 A A A Frequencies -- 1553.0246 1555.1786 1568.9286 Red. masses -- 3.8796 3.8091 6.2187 Frc consts -- 5.5131 5.4279 9.0190 IR Inten -- 52.7324 143.0999 269.5980 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 0.01 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 0.00 6 7 0.02 -0.04 -0.12 0.02 -0.05 -0.14 -0.00 0.01 0.03 7 7 0.01 -0.07 -0.06 0.01 -0.08 -0.07 -0.00 0.01 0.01 8 7 0.01 -0.00 -0.07 0.02 -0.01 -0.10 -0.01 0.01 0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.02 11 6 -0.02 0.14 0.12 -0.02 0.17 0.14 0.00 -0.03 -0.02 12 6 -0.03 0.04 0.18 -0.04 0.06 0.23 0.01 -0.02 -0.05 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.03 0.02 -0.04 15 6 -0.02 -0.05 -0.02 0.01 0.02 0.01 -0.07 -0.22 -0.08 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.03 0.12 0.04 17 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.23 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.20 0.04 19 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.07 -0.00 20 6 -0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.17 -0.03 21 6 -0.04 -0.05 0.15 0.02 0.03 -0.08 -0.07 -0.08 0.25 22 6 0.04 0.05 -0.14 -0.02 -0.02 0.07 0.06 0.07 -0.25 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 24 6 0.02 -0.09 -0.06 -0.02 0.06 0.08 -0.04 0.01 0.18 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.12 0.04 -0.09 -0.13 26 6 0.01 0.04 -0.09 -0.01 -0.04 0.08 -0.00 -0.02 0.03 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 -0.02 0.05 0.05 28 6 -0.03 0.05 0.11 0.03 -0.03 -0.11 0.02 0.01 -0.11 29 6 0.01 0.04 -0.10 -0.01 -0.04 0.10 -0.02 -0.05 0.12 30 6 0.02 -0.08 -0.02 -0.01 0.08 0.02 -0.01 0.09 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.35 -0.13 0.02 -0.41 -0.15 -0.00 0.07 0.02 33 1 0.03 -0.22 -0.24 0.04 -0.26 -0.30 -0.01 0.05 0.07 34 1 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.14 -0.10 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.06 -0.13 -0.13 36 1 0.06 -0.02 -0.21 -0.03 0.01 0.11 0.11 -0.03 -0.37 37 1 0.02 -0.02 -0.08 -0.02 0.03 0.08 -0.03 0.09 0.16 38 1 -0.07 -0.03 0.37 0.06 0.03 -0.33 0.04 0.02 -0.22 39 1 -0.07 0.21 0.22 0.07 -0.19 -0.20 0.05 -0.17 -0.13 40 1 -0.06 -0.03 0.32 0.06 0.03 -0.30 0.06 0.02 -0.29 41 1 -0.06 0.18 0.21 0.06 -0.17 -0.20 0.06 -0.15 -0.20 42 1 -0.02 -0.00 0.02 0.02 -0.02 0.05 -0.06 0.02 -0.03 43 1 -0.05 0.02 0.08 -0.03 0.05 0.09 -0.02 -0.05 -0.03 106 107 108 A A A Frequencies -- 1575.1277 1615.7349 1640.1506 Red. masses -- 8.1956 6.9635 8.1575 Frc consts -- 11.9801 10.7107 12.9293 IR Inten -- 948.8056 0.9937 200.9140 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 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.06 -0.01 -0.00 0.04 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.32 0.09 0.00 0.01 0.00 -0.12 0.04 -0.17 16 6 -0.07 -0.15 -0.09 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.01 0.26 -0.01 0.00 0.00 0.01 -0.16 0.16 -0.28 18 6 -0.07 -0.26 -0.09 -0.01 -0.01 -0.01 0.12 0.05 0.17 19 6 0.06 0.08 0.08 0.01 0.00 0.01 -0.19 0.03 -0.30 20 6 -0.02 -0.20 0.01 -0.00 -0.00 -0.01 0.11 -0.21 0.21 21 6 -0.09 -0.09 0.31 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.10 -0.31 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.09 0.12 -0.00 -0.09 0.06 -0.00 0.00 0.02 25 6 0.02 -0.06 -0.05 -0.02 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.01 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 0.01 0.05 -0.07 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 -0.00 0.00 0.00 30 6 -0.01 0.06 0.00 0.04 -0.24 -0.02 0.00 -0.00 -0.00 31 6 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.05 -0.17 0.14 0.01 -0.00 0.01 -0.27 -0.07 -0.44 35 1 0.05 0.22 0.16 0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.03 -0.36 0.02 -0.01 -0.07 0.01 0.00 -0.11 37 1 -0.01 0.05 0.07 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 0.01 0.00 -0.03 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.01 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 -0.00 41 1 0.04 -0.08 -0.12 -0.06 0.06 0.25 -0.00 0.00 0.00 42 1 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.05 0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1669.9289 2316.1429 3101.9517 Red. masses -- 6.0520 12.6690 1.0642 Frc consts -- 9.9437 40.0427 6.0330 IR Inten -- 53.3142 283.6153 20.9404 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 -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 -0.05 0.01 -0.05 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 0.00 -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 -0.01 -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 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -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 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.06 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.18 0.27 0.74 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 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.04 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -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 0.11 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.54 0.55 112 113 114 A A A Frequencies -- 3154.9811 3200.8231 3206.8754 Red. masses -- 1.0882 1.1033 1.0877 Frc consts -- 6.3820 6.6597 6.5906 IR Inten -- 300.6815 0.1272 10.1498 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -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 -0.04 0.04 -0.06 -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 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 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 -0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -0.46 0.72 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.75 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.15 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.23 0.85 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.27 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3210.4761 3221.9707 3226.1869 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6133 6.7046 6.7184 IR Inten -- 3.9304 29.1730 6.1073 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 -0.00 -0.01 0.01 0.01 0.05 -0.06 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 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 38 1 0.02 -0.13 -0.02 -0.10 0.59 0.09 -0.02 0.11 0.02 39 1 0.01 0.08 -0.09 0.05 0.49 -0.58 0.01 0.09 -0.11 40 1 -0.14 0.83 0.13 -0.01 0.08 0.01 0.08 -0.47 -0.08 41 1 -0.03 -0.31 0.37 0.01 0.11 -0.13 -0.06 -0.54 0.65 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3230.4223 3233.9820 3250.8555 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6873 6.7235 6.8237 IR Inten -- 7.2004 10.7796 18.1541 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.09 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 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.02 0.00 0.03 1.00 -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 -0.05 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.7155 3271.8038 3812.6896 Red. masses -- 1.0936 1.0991 1.0663 Frc consts -- 6.8678 6.9323 9.1329 IR Inten -- 14.2550 0.3033 62.0089 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 -0.06 -0.01 -0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.98 0.20 0.01 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 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 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -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 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.80 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5230.84206******************** X -0.18684 -0.58929 0.78602 Y 0.00772 0.79921 0.60101 Z 0.98236 -0.11836 0.14477 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01656 0.00274 0.00261 Rotational constants (GHZ): 0.34502 0.05703 0.05429 Zero-point vibrational energy 795730.4 (Joules/Mol) 190.18413 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.32 36.19 47.82 52.22 63.50 (Kelvin) 73.09 87.79 109.18 126.28 151.01 185.97 200.31 226.85 234.00 257.82 276.72 325.59 363.73 398.34 408.68 420.98 455.09 492.08 512.32 541.75 573.16 581.79 588.83 645.69 647.51 660.09 695.85 713.67 773.77 781.02 800.97 811.41 824.98 832.27 844.05 861.82 910.25 933.91 950.09 954.00 956.56 995.05 999.14 1064.55 1066.23 1109.02 1123.15 1135.78 1166.30 1200.21 1210.37 1211.77 1219.19 1228.53 1238.12 1268.29 1270.87 1306.18 1339.33 1353.09 1386.56 1395.75 1419.36 1433.00 1470.44 1485.35 1490.07 1491.70 1570.64 1638.52 1663.88 1672.93 1693.09 1728.66 1734.61 1759.28 1780.41 1785.23 1790.38 1811.60 1831.32 1876.15 1884.17 1906.24 1919.22 1936.83 1956.12 1968.89 1996.95 2012.86 2025.50 2046.39 2074.89 2100.31 2104.32 2120.83 2126.16 2234.46 2237.56 2257.34 2266.26 2324.68 2359.81 2402.66 3332.41 4463.02 4539.31 4605.27 4613.98 4619.16 4635.70 4641.76 4647.86 4652.98 4677.26 4697.20 4707.40 5485.61 Zero-point correction= 0.303078 (Hartree/Particle) Thermal correction to Energy= 0.328075 Thermal correction to Enthalpy= 0.329019 Thermal correction to Gibbs Free Energy= 0.245078 Sum of electronic and zero-point Energies= -1754.314246 Sum of electronic and thermal Energies= -1754.289249 Sum of electronic and thermal Enthalpies= -1754.288305 Sum of electronic and thermal Free Energies= -1754.372245 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.870 96.030 176.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.092 90.068 95.713 Vibration 1 0.593 1.986 6.968 Vibration 2 0.593 1.985 6.179 Vibration 3 0.594 1.983 5.626 Vibration 4 0.594 1.982 5.452 Vibration 5 0.595 1.980 5.064 Vibration 6 0.595 1.977 4.786 Vibration 7 0.597 1.973 4.424 Vibration 8 0.599 1.965 3.995 Vibration 9 0.601 1.958 3.709 Vibration 10 0.605 1.945 3.360 Vibration 11 0.612 1.924 2.957 Vibration 12 0.615 1.914 2.815 Vibration 13 0.621 1.894 2.578 Vibration 14 0.623 1.888 2.519 Vibration 15 0.629 1.868 2.337 Vibration 16 0.634 1.850 2.205 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.553 Vibration 20 0.682 1.703 1.509 Vibration 21 0.688 1.688 1.459 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.591 1.203 Vibration 24 0.732 1.563 1.139 Vibration 25 0.747 1.520 1.053 Vibration 26 0.765 1.474 0.969 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.808 1.364 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.770 Vibration 32 0.840 1.286 0.700 Vibration 33 0.852 1.259 0.668 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.125 0.530 Vibration 37 0.920 1.109 0.516 Vibration 38 0.930 1.089 0.498 Vibration 39 0.935 1.078 0.488 Vibration 40 0.944 1.060 0.473 Vibration 41 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.187067-112 -112.728003 -259.565820 Total V=0 0.476362D+27 26.677937 61.428219 Vib (Bot) 0.207423-128 -128.683143 -296.303887 Vib (Bot) 1 0.122548D+02 1.088306 2.505918 Vib (Bot) 2 0.823392D+01 0.915607 2.108262 Vib (Bot) 3 0.622838D+01 0.794375 1.829116 Vib (Bot) 4 0.570199D+01 0.756026 1.740815 Vib (Bot) 5 0.468618D+01 0.670819 1.544617 Vib (Bot) 6 0.406882D+01 0.609468 1.403352 Vib (Bot) 7 0.338394D+01 0.529423 1.219042 Vib (Bot) 8 0.271568D+01 0.433878 0.999042 Vib (Bot) 9 0.234344D+01 0.369855 0.851622 Vib (Bot) 10 0.195346D+01 0.290805 0.669604 Vib (Bot) 11 0.157750D+01 0.197970 0.455842 Vib (Bot) 12 0.146080D+01 0.164592 0.378987 Vib (Bot) 13 0.128312D+01 0.108268 0.249296 Vib (Bot) 14 0.124200D+01 0.094120 0.216720 Vib (Bot) 15 0.112119D+01 0.049677 0.114386 Vib (Bot) 16 0.103973D+01 0.016920 0.038960 Vib (Bot) 17 0.871770D+00 -0.059598 -0.137230 Vib (Bot) 18 0.771004D+00 -0.112943 -0.260061 Vib (Bot) 19 0.695571D+00 -0.157658 -0.363022 Vib (Bot) 20 0.675404D+00 -0.170437 -0.392445 Vib (Bot) 21 0.652643D+00 -0.185325 -0.426725 Vib (Bot) 22 0.595625D+00 -0.225027 -0.518144 Vib (Bot) 23 0.542229D+00 -0.265817 -0.612066 Vib (Bot) 24 0.516080D+00 -0.287283 -0.661493 Vib (Bot) 25 0.481340D+00 -0.317548 -0.731181 Vib (Bot) 26 0.447952D+00 -0.348768 -0.803069 Vib (Bot) 27 0.439367D+00 -0.357172 -0.822419 Vib (Bot) 28 0.432545D+00 -0.363969 -0.838070 Vib (Bot) 29 0.382503D+00 -0.417365 -0.961019 Vib (Bot) 30 0.381034D+00 -0.419036 -0.964867 Vib (Bot) 31 0.371104D+00 -0.430504 -0.991272 Vib (Bot) 32 0.344725D+00 -0.462528 -1.065009 Vib (Bot) 33 0.332505D+00 -0.478201 -1.101099 Vib (Bot) 34 0.295214D+00 -0.529863 -1.220054 Vib (Bot) 35 0.291082D+00 -0.535985 -1.234151 Vib (Bot) 36 0.280078D+00 -0.552721 -1.272687 Vib (Bot) 37 0.274529D+00 -0.561412 -1.292699 Vib (Bot) 38 0.267512D+00 -0.572656 -1.318589 Vib (Bot) 39 0.263836D+00 -0.578666 -1.332428 Vib (Bot) 40 0.258021D+00 -0.588345 -1.354715 Vib (Bot) 41 0.249541D+00 -0.602859 -1.388134 Vib (V=0) 0.528199D+11 10.722797 24.690153 Vib (V=0) 1 0.127650D+02 1.106021 2.546707 Vib (V=0) 2 0.874908D+01 0.941963 2.168949 Vib (V=0) 3 0.674841D+01 0.829202 1.909308 Vib (V=0) 4 0.622387D+01 0.794061 1.828392 Vib (V=0) 5 0.521277D+01 0.717069 1.651112 Vib (V=0) 6 0.459942D+01 0.662703 1.525931 Vib (V=0) 7 0.392068D+01 0.593362 1.366266 Vib (V=0) 8 0.326132D+01 0.513394 1.182133 Vib (V=0) 9 0.289619D+01 0.461827 1.063396 Vib (V=0) 10 0.251644D+01 0.400786 0.922844 Vib (V=0) 11 0.215484D+01 0.333416 0.767719 Vib (V=0) 12 0.204400D+01 0.310482 0.714911 Vib (V=0) 13 0.187710D+01 0.273487 0.629727 Vib (V=0) 14 0.183886D+01 0.264550 0.609148 Vib (V=0) 15 0.172762D+01 0.237449 0.546746 Vib (V=0) 16 0.165371D+01 0.218458 0.503018 Vib (V=0) 17 0.150498D+01 0.177530 0.408779 Vib (V=0) 18 0.141894D+01 0.151964 0.349909 Vib (V=0) 19 0.135663D+01 0.132462 0.305006 Vib (V=0) 20 0.134034D+01 0.127215 0.292923 Vib (V=0) 21 0.132216D+01 0.121283 0.279265 Vib (V=0) 22 0.127767D+01 0.106418 0.245037 Vib (V=0) 23 0.123757D+01 0.092571 0.213152 Vib (V=0) 24 0.121857D+01 0.085850 0.197676 Vib (V=0) 25 0.119404D+01 0.077018 0.177341 Vib (V=0) 26 0.117131D+01 0.068673 0.158125 Vib (V=0) 27 0.116562D+01 0.066555 0.153249 Vib (V=0) 28 0.116113D+01 0.064881 0.149395 Vib (V=0) 29 0.112953D+01 0.052898 0.121802 Vib (V=0) 30 0.112864D+01 0.052555 0.121012 Vib (V=0) 31 0.112267D+01 0.050252 0.115710 Vib (V=0) 32 0.110732D+01 0.044272 0.101941 Vib (V=0) 33 0.110047D+01 0.041577 0.095734 Vib (V=0) 34 0.108065D+01 0.033684 0.077560 Vib (V=0) 35 0.107856D+01 0.032843 0.075624 Vib (V=0) 36 0.107310D+01 0.030640 0.070552 Vib (V=0) 37 0.107041D+01 0.029550 0.068041 Vib (V=0) 38 0.106707D+01 0.028191 0.064912 Vib (V=0) 39 0.106534D+01 0.027488 0.063294 Vib (V=0) 40 0.106265D+01 0.026390 0.060766 Vib (V=0) 41 0.105881D+01 0.024819 0.057147 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265545D+08 7.424137 17.094708 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001547 0.000000206 0.000000511 2 9 0.000001967 -0.000000051 -0.000000774 3 9 0.000002174 -0.000000702 -0.000000171 4 8 -0.000000214 -0.000000524 0.000000455 5 1 -0.000000304 -0.000000071 0.000000154 6 7 0.000001164 -0.000002493 0.000001231 7 7 0.000002048 -0.000002212 0.000000868 8 7 0.000000896 -0.000001962 0.000000884 9 7 -0.000000611 0.000000522 -0.000000112 10 7 -0.000002524 0.000002863 -0.000001055 11 6 0.000001798 -0.000002544 0.000001037 12 6 0.000000699 -0.000002104 0.000001293 13 6 0.000000635 -0.000001505 0.000000839 14 6 0.000000460 -0.000000703 0.000000265 15 6 0.000001387 -0.000000559 -0.000000048 16 6 0.000001297 -0.000000299 -0.000000290 17 6 0.000002044 -0.000000171 -0.000000613 18 6 0.000002741 -0.000000298 -0.000000945 19 6 0.000002856 -0.000000029 -0.000000736 20 6 0.000002069 -0.000000627 -0.000000444 21 6 0.000000296 -0.000000215 0.000000091 22 6 -0.000000459 0.000000125 0.000000059 23 6 -0.000001962 0.000000690 0.000000161 24 6 -0.000001467 0.000000902 -0.000000092 25 6 -0.000001672 0.000001284 -0.000000285 26 6 -0.000002530 0.000001526 -0.000000166 27 6 -0.000002768 0.000001957 -0.000000320 28 6 -0.000002109 0.000002064 -0.000000707 29 6 -0.000001248 0.000001864 -0.000000805 30 6 -0.000001022 0.000001392 -0.000000632 31 6 -0.000002340 0.000002544 -0.000000830 32 1 0.000002520 -0.000002811 0.000000998 33 1 -0.000000091 -0.000001956 0.000001370 34 1 0.000000695 -0.000000273 -0.000000076 35 1 0.000003325 -0.000000030 -0.000001213 36 1 0.000000825 -0.000000147 -0.000000203 37 1 -0.000002698 0.000000874 0.000000371 38 1 -0.000003058 0.000001426 0.000000150 39 1 -0.000003435 0.000002133 -0.000000212 40 1 -0.000000748 0.000001973 -0.000001074 41 1 -0.000000368 0.000001238 -0.000000700 42 1 0.000001178 -0.000001632 0.000000676 43 1 0.000000100 -0.000001667 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000221 RMS 0.000000036 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 --- 0.00253 0.00449 0.00475 0.00629 0.00769 Eigenvalues --- 0.00896 0.01251 0.01296 0.01448 0.01521 Eigenvalues --- 0.01527 0.01713 0.01754 0.01801 0.01874 Eigenvalues --- 0.02016 0.02055 0.02221 0.02254 0.02293 Eigenvalues --- 0.02377 0.02516 0.02571 0.02655 0.02680 Eigenvalues --- 0.02755 0.02833 0.02963 0.03183 0.03437 Eigenvalues --- 0.03652 0.04125 0.04386 0.04558 0.05233 Eigenvalues --- 0.05737 0.05757 0.06160 0.06592 0.07106 Eigenvalues --- 0.07727 0.07943 0.08080 0.09619 0.10562 Eigenvalues --- 0.10597 0.10834 0.10957 0.11187 0.11484 Eigenvalues --- 0.11614 0.11736 0.11796 0.12584 0.12854 Eigenvalues --- 0.12991 0.15031 0.15300 0.15684 0.16607 Eigenvalues --- 0.17351 0.17701 0.17780 0.17996 0.19176 Eigenvalues --- 0.19357 0.19644 0.20257 0.20886 0.21728 Eigenvalues --- 0.22429 0.23172 0.23347 0.23606 0.25902 Eigenvalues --- 0.26254 0.28122 0.28510 0.29392 0.29764 Eigenvalues --- 0.30581 0.31450 0.32554 0.34399 0.34546 Eigenvalues --- 0.35006 0.35217 0.35577 0.36235 0.36364 Eigenvalues --- 0.36386 0.36630 0.36833 0.36996 0.37103 Eigenvalues --- 0.37197 0.37456 0.37544 0.37869 0.38332 Eigenvalues --- 0.38959 0.39019 0.40011 0.41153 0.41654 Eigenvalues --- 0.43044 0.43306 0.44466 0.45924 0.46075 Eigenvalues --- 0.46622 0.46969 0.47780 0.49023 0.50893 Eigenvalues --- 0.51522 0.51800 0.52346 0.52543 0.53239 Eigenvalues --- 0.57350 0.60614 1.20442 Angle between quadratic step and forces= 55.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00000 0.00000 -0.00000 -0.00000 3.37605 R2 3.19197 -0.00000 0.00000 -0.00000 -0.00000 3.19197 R3 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R4 2.59547 0.00000 0.00000 0.00000 0.00000 2.59547 R5 1.82745 0.00000 0.00000 0.00000 0.00000 1.82745 R6 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67657 R7 2.57145 -0.00000 0.00000 -0.00000 -0.00000 2.57145 R8 2.49913 0.00000 0.00000 0.00000 0.00000 2.49913 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R12 2.72706 0.00000 0.00000 0.00000 0.00000 2.72706 R13 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R14 2.53735 -0.00000 0.00000 -0.00000 -0.00000 2.53735 R15 2.20884 -0.00000 0.00000 -0.00000 -0.00000 2.20884 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04128 -0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93076 -0.00000 0.00000 -0.00000 -0.00000 2.93076 R19 2.05663 -0.00000 0.00000 -0.00000 -0.00000 2.05663 R20 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R21 2.94904 -0.00000 0.00000 -0.00000 -0.00000 2.94904 R22 2.79110 -0.00000 0.00000 0.00000 0.00000 2.79110 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R28 2.60826 0.00000 0.00000 0.00000 0.00000 2.60826 R29 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R30 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R31 2.60792 -0.00000 0.00000 -0.00000 -0.00000 2.60792 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65141 -0.00000 0.00000 0.00000 0.00000 2.65141 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 -0.00000 0.00000 -0.00000 -0.00000 2.76898 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65336 0.00000 0.00000 0.00000 0.00000 2.65336 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77505 -0.00000 0.00000 -0.00000 -0.00000 1.77505 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A7 2.25382 -0.00000 0.00000 -0.00000 -0.00000 2.25382 A8 1.95271 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A9 2.02159 0.00000 0.00000 0.00000 0.00000 2.02159 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11453 -0.00000 0.00000 -0.00000 -0.00000 2.11453 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21873 0.00000 0.00000 0.00000 0.00000 2.21873 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A15 1.94371 -0.00000 0.00000 -0.00000 -0.00000 1.94371 A16 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A17 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A18 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A19 1.88668 0.00000 0.00000 0.00000 0.00000 1.88668 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94304 -0.00000 0.00000 -0.00000 -0.00000 1.94304 A23 1.95897 0.00000 0.00000 0.00000 0.00000 1.95897 A24 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A25 1.93113 -0.00000 0.00000 -0.00000 -0.00000 1.93113 A26 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A27 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A28 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A29 2.06516 0.00000 0.00000 -0.00000 -0.00000 2.06515 A30 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 A31 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A32 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A33 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12900 0.00000 0.00000 0.00000 0.00000 2.12900 A36 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A37 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 A38 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A39 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A40 2.05463 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A41 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A42 2.13005 0.00000 0.00000 0.00000 0.00000 2.13005 A43 2.23315 -0.00000 0.00000 -0.00000 -0.00000 2.23315 A44 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 A45 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A46 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A47 2.18602 -0.00000 0.00000 -0.00000 -0.00000 2.18602 A48 2.12822 -0.00000 0.00000 -0.00000 -0.00000 2.12822 A49 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A50 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A51 2.23222 -0.00000 0.00000 -0.00000 -0.00000 2.23222 A52 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A53 2.09906 0.00000 0.00000 0.00000 0.00000 2.09906 A54 2.18120 -0.00000 0.00000 -0.00000 -0.00000 2.18120 A55 2.11978 -0.00000 0.00000 -0.00000 -0.00000 2.11978 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A58 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A59 2.10374 0.00000 0.00000 0.00000 0.00000 2.10374 A60 2.07237 -0.00000 0.00000 -0.00000 -0.00000 2.07237 A61 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A62 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A63 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A64 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09570 -0.00000 0.00000 -0.00000 -0.00000 2.09570 A67 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A68 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A71 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A72 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A73 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 -0.00000 0.00000 -0.00000 -0.00000 -0.01463 D2 3.06955 -0.00000 0.00000 0.00000 0.00000 3.06955 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.98224 0.00000 0.00000 0.00000 0.00000 -2.98224 D6 -0.93787 0.00000 0.00000 0.00000 0.00000 -0.93787 D7 1.21034 0.00000 0.00000 0.00000 0.00000 1.21034 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D10 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D11 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D12 -0.01327 0.00000 0.00000 0.00000 0.00000 -0.01327 D13 -3.03324 0.00000 0.00000 0.00000 0.00000 -3.03323 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12515 D16 0.01662 -0.00000 0.00000 -0.00000 -0.00000 0.01662 D17 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D18 3.02324 -0.00000 0.00000 -0.00000 -0.00000 3.02324 D19 -0.12201 0.00000 0.00000 0.00000 0.00000 -0.12201 D20 1.72657 0.00000 0.00000 0.00000 0.00000 1.72657 D21 -0.39137 0.00000 0.00000 0.00000 0.00000 -0.39137 D22 -2.47076 0.00000 0.00000 0.00000 0.00000 -2.47076 D23 -1.26728 -0.00000 0.00000 -0.00000 -0.00000 -1.26728 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06632 -0.00000 0.00000 -0.00000 -0.00000 -3.06632 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13138 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 -0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88700 0.00000 0.00000 0.00000 0.00000 -0.88700 D32 -2.98627 0.00000 0.00000 0.00000 0.00000 -2.98627 D33 -3.00492 -0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365 D35 -0.89562 0.00000 0.00000 0.00000 0.00000 -0.89562 D36 -0.91289 -0.00000 0.00000 0.00000 0.00000 -0.91289 D37 -2.98750 0.00000 0.00000 0.00000 0.00000 -2.98750 D38 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D39 -0.08393 -0.00000 0.00000 -0.00000 -0.00000 -0.08394 D40 -3.10299 -0.00000 0.00000 -0.00000 -0.00000 -3.10299 D41 1.91128 -0.00000 0.00000 -0.00000 -0.00000 1.91128 D42 -1.10777 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D43 -2.25978 -0.00000 0.00000 -0.00000 -0.00000 -2.25978 D44 1.00435 -0.00000 0.00000 -0.00000 -0.00000 1.00435 D45 0.20841 0.00000 0.00000 -0.00000 -0.00000 0.20841 D46 -2.95866 0.00000 0.00000 -0.00000 -0.00000 -2.95866 D47 -1.81568 -0.00000 0.00000 -0.00000 -0.00000 -1.81568 D48 1.30043 -0.00000 0.00000 -0.00000 -0.00000 1.30043 D49 2.37496 -0.00000 0.00000 -0.00000 -0.00000 2.37496 D50 -0.79211 -0.00000 0.00000 -0.00000 -0.00000 -0.79211 D51 -3.04061 -0.00000 0.00000 -0.00000 -0.00000 -3.04061 D52 0.04460 0.00000 0.00000 0.00000 0.00000 0.04460 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D55 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D58 0.04821 0.00000 0.00000 0.00000 0.00000 0.04821 D59 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D60 -0.03633 -0.00000 0.00000 -0.00000 -0.00000 -0.03633 D61 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05676 D62 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D63 -3.12009 -0.00000 0.00000 0.00000 0.00000 -3.12009 D64 0.05958 -0.00000 0.00000 -0.00000 -0.00000 0.05958 D65 0.06013 0.00000 0.00000 0.00000 0.00000 0.06013 D66 -3.04339 0.00000 0.00000 -0.00000 -0.00000 -3.04339 D67 -0.02940 0.00000 0.00000 0.00000 0.00000 -0.02940 D68 3.07226 0.00000 0.00000 0.00000 0.00000 3.07226 D69 3.05379 0.00000 0.00000 0.00000 0.00000 3.05379 D70 -0.02438 -0.00000 0.00000 -0.00000 -0.00000 -0.02438 D71 0.03407 -0.00000 0.00000 -0.00000 -0.00000 0.03407 D72 3.11325 0.00000 0.00000 0.00000 0.00000 3.11325 D73 -3.08248 -0.00000 0.00000 -0.00000 -0.00000 -3.08249 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D78 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D79 -3.08530 0.00000 0.00000 0.00000 0.00000 -3.08530 D80 0.05332 0.00000 0.00000 0.00000 0.00000 0.05332 D81 0.06295 -0.00000 0.00000 0.00000 0.00000 0.06295 D82 -3.08161 -0.00000 0.00000 0.00000 0.00000 -3.08161 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D88 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.189704D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6891 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3735 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3802 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7419 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6409 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1405 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7027 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7675 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6551 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1342 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8818 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8283 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0153 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1537 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5532 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1236 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3228 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3664 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8146 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5171 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4751 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0988 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5573 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2328 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3283 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2408 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8065 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6457 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4497 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7396 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5741 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3247 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0341 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7462 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1421 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4076 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.574 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9826 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1932 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6118 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1566 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.312 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7217 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1399 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.043 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9502 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0427 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9927 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7282 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2497 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9382 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8788 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2217 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8968 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7583 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2674 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9733 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4543 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5036 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.042 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7258 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5354 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.738 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7742 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3639 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8618 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.951 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9744 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0745 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7639 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8136 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4225 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7431 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9667 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2902 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.001 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0097 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.838 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8723 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3072 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7676 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8697 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7358 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3475 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1836 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5869 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6709 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5513 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7605 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7916 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3576 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0577 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9523 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2574 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.219 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9907 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9251 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.424 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.564 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.61 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0409 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9009 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1471 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6872 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4147 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0454 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8212 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1004 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1695 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9639 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3153 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3045 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1711 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5497 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8091 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7884 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5085 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4708 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4756 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.545 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9412 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5187 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0307 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5094 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0751 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3848 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2139 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5554 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7616 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6129 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6883 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7621 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8933 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0816 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.252 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9362 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.768 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4134 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.445 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3735 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6846 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0278 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9695 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3969 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.952 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3761 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6134 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1893 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2781 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9151 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.131 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.506 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7748 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.055 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6069 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5633 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9247 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2499 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0941 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5807 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9334 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0878 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0994 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9217 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0366 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9184 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6439 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2379 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9365 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8654 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0118 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9878 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9312 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0684 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0471 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9533 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -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 0.435337D+01 0.110652D+02 0.369094D+02 x -0.543505D-02 -0.138145D-01 -0.460803D-01 y -0.362773D+01 -0.922077D+01 -0.307572D+02 z 0.240653D+01 0.611678D+01 0.204034D+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 0.637657D+03 0.944910D+02 0.105135D+03 aniso 0.989735D+03 0.146664D+03 0.163185D+03 xx 0.208682D+03 0.309234D+02 0.344069D+02 yx -0.511234D+02 -0.757571D+01 -0.842911D+01 yy 0.504688D+03 0.747871D+02 0.832119D+02 zx -0.116585D+02 -0.172761D+01 -0.192223D+01 zy -0.255019D+03 -0.377900D+02 -0.420470D+02 zz 0.119960D+04 0.177763D+03 0.197788D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.12322046 17.83758315 -0.31931692 9 0.06771086 9.38233591 -10.48417569 9 5.34479469 18.21605964 -10.97762753 8 4.85951798 14.15322974 -4.07525997 1 3.06533796 13.95644007 -3.78931021 7 9.34285018 9.03882779 -7.99978703 7 9.06443111 12.72660294 -10.19405719 7 8.77017100 13.13723417 -7.67063237 7 3.36148182 21.91820158 -3.01110475 7 0.18320319 34.82453974 2.47141700 6 9.40791471 10.24752208 -10.26853210 6 8.91954794 10.92236683 -6.41273445 6 8.08939190 15.60616894 -6.73375025 6 5.21860262 15.78010035 -6.17010476 6 3.72707133 14.83339254 -8.53144493 6 2.43771118 12.53382169 -8.42959057 6 1.31253603 11.60730715 -10.61081847 6 1.36212092 12.94412056 -12.88502103 6 2.69069338 15.18714297 -12.96720800 6 3.86397545 16.08864865 -10.84431669 6 4.48507016 18.41235710 -5.60140916 6 3.95197403 19.46158776 -3.27414757 6 3.42863517 20.58450361 1.15059688 6 3.08769980 22.56928919 -0.57404412 6 2.46544151 25.17876914 0.11199696 6 2.29258692 25.93930609 2.64557675 6 1.70547215 28.41363310 3.26156633 6 1.27900571 30.18491641 1.33433701 6 1.44946246 29.44361091 -1.20765521 6 2.03774060 26.96552506 -1.80060438 6 0.67691113 32.73346156 1.95896676 1 9.73581701 9.27831025 -12.03751978 1 8.71549421 10.80276293 -4.38520647 1 2.37529537 11.40882567 -6.72064152 1 0.29873004 12.20634619 -14.48537430 1 4.38396770 19.71417387 -7.18223150 1 3.27894297 20.65194497 3.18792627 1 2.62694564 24.59889883 4.16076616 1 1.57718581 28.99005743 5.22374081 1 1.11942563 30.81607143 -2.69369503 1 2.17433894 26.37567208 -3.75834578 1 8.62826038 16.98974386 -8.15680401 1 9.11160433 15.98449570 -4.97979505 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.435337D+01 0.110652D+02 0.369094D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.435337D+01 0.110652D+02 0.369094D+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 0.637657D+03 0.944910D+02 0.105135D+03 aniso 0.989735D+03 0.146664D+03 0.163185D+03 xx 0.208723D+03 0.309296D+02 0.344138D+02 yx -0.370884D+02 -0.549593D+01 -0.611505D+01 yy 0.752345D+03 0.111486D+03 0.124045D+03 zx 0.373660D+02 0.553707D+01 0.616082D+01 zy 0.419296D+03 0.621333D+02 0.691326D+02 zz 0.951903D+03 0.141057D+03 0.156948D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1757988046,5.357335038 5,7.7751824745\F,0.0394310225,7.3677927273,1.0704819987\F,2.8291347548 ,10.1676289009,4.8250414419\O,2.56921797,5.9355626978,5.0522583608\H,1 .6196605983,5.7525366711,5.0479424351\N,4.9460988984,6.1684738052,1.65 18836\N,4.7989082011,8.2149597014,2.6360200581\N,4.6413798931,7.222426 4003,3.555072683\N,1.7730360725,7.7383009901,8.7866949142\N,0.08296713 84,9.0972529989,16.0797101094\C,4.9815998652,7.5224794057,1.5212568383 \C,4.720380918,6.0197661429,2.9464471337\C,4.2796331552,7.5317611961,4 .9174164732\C,2.7600443652,7.3351071343,5.1571002838\C,1.9726564944,8. 099981607,4.0478874778\C,1.2911051844,7.3828356916,3.0627854171\C,0.69 74582818,8.0740629726,2.0154070441\C,0.7247259652,9.46795905,1.9396704 863\C,1.4270345658,10.1598763199,2.9056154476\C,2.0461859382,9.4870409 762,3.9249323668\C,2.3705671212,7.8545966299,6.4837250092\C,2.08655554 52,7.135458442,7.626840972\C,1.8062954405,5.5129414181,9.4160271803\C, 1.6263160971,6.8541847359,9.7865316264\C,1.2956530934,7.3152259088,11. 137512689\C,1.2022389897,6.4205286291,12.2139145989\C,0.8902673186,6.8 729120847,13.4848283081\C,0.6652364666,8.2410660927,13.7018652222\C,0. 7573804309,9.1450995934,12.6314813794\C,1.0699538376,8.6814559987,11.3 656508487\C,0.3453058053,8.7113556502,15.0080246068\H,5.1566304502,8.0 189151425,0.5766016336\H,4.6111033371,5.0907688157,3.4866774279\H,1.25 73460223,6.3001673485,3.0665669347\H,0.163323176,9.9582269493,1.145483 5936\H,2.3176488882,8.9325476788,6.5952889291\H,1.7257119217,4.6343185 895,10.0416422114\H,1.3786480349,5.3601483485,12.0662880601\H,0.820880 4758,6.1763144636,14.3129196561\H,0.5832278024,10.2020006664,12.801772 4021\H,1.1437410298,9.3721675562,10.532940135\H,4.565239402,8.56383040 14,5.111607816\H,4.8192712262,6.8686254283,5.5980027154\\Version=ES64L -G16RevA.03\HF=-1754.6173235\RMSD=2.676e-09\RMSF=1.410e-06\ZeroPoint=0 .3030777\Thermal=0.3280746\Dipole=-0.0054351,-3.6277297,2.4065258\Dipo leDeriv=0.1527655,0.2038425,-0.150489,0.0997977,-0.1541323,-0.2912885, 0.0723089,-0.8424994,1.1577429,-0.5924145,-0.1339007,-1.0434708,-0.523 8129,-0.1405878,-1.5863566,-0.6489656,-0.1002215,-1.8279355,-0.5735849 ,-0.6936295,0.2136928,-0.2791361,-0.8763642,0.2253225,-0.3593136,-0.88 11906,0.2463727,-0.4865908,-0.1565183,0.2116199,-0.0559941,-0.8744782, -0.3826935,0.0757043,-0.2329231,-0.4002576,0.1835376,0.0360328,0.05772 58,0.0259287,0.3601757,0.072968,0.0265114,0.0830827,0.2454557,-0.39626 56,0.0309404,0.0861015,-0.0661897,-0.563509,0.0373818,0.3117483,-0.114 3808,-0.9684826,-0.2913185,-0.0503927,0.0624339,0.156634,-0.6267808,-0 .4001974,-0.1120369,0.0259207,-0.0151384,-0.3143582,0.0768693,0.064913 8,0.1335298,-0.0713392,-0.1186366,0.3186799,-0.2226734,-0.8260423,-0.2 776738,0.1384628,-0.0190565,0.0855391,-0.513212,-1.0318706,0.0738786,- 0.6609501,0.3108661,-0.4554192,0.0236981,0.1641787,0.039785,-0.436859, -0.2469169,0.1163151,-0.1138352,-1.0866689,0.042069,0.0279189,-0.04971 93,0.1674469,0.5271147,-0.2466852,0.0071891,-0.1600718,0.3756998,0.130 9629,-0.0172871,-0.1164029,-0.2915661,0.4338485,0.4675041,-0.288334,0. 2050804,0.7903581,0.6700208,-0.2258061,-0.2810469,0.0525334,0.124694,0 .112269,-0.3479543,0.0803288,0.9619127,0.2123374,0.4018765,-0.803673,- 0.1087086,0.9425528,-0.0213602,0.1707474,0.2995129,-0.8456123,0.058900 6,-0.4018044,1.3423336,0.0153485,-0.0846913,0.0489496,0.1210635,-0.421 6653,1.3841027,-0.2344107,-0.0937185,-0.12332,0.0343582,0.0652692,-0.0 666253,-0.0420319,-0.0653328,-0.7085248,0.536158,0.409173,0.4852493,0. 5682785,0.2365731,1.664764,0.6539007,0.31312,1.6725686,-0.0423071,-0.0 791591,0.1844599,-0.4680595,1.1373586,-2.6222628,0.1764163,-0.3943946, 0.7226798,-0.2885782,-0.5652418,0.7872401,0.608147,-2.7536836,4.736185 1,0.1298317,-0.5281736,0.5906572,0.5332182,1.4205746,-1.3375696,0.0512 951,1.7536012,-2.2708702,0.1948147,1.7420037,-2.0197802,-0.143613,0.01 61144,-0.0248811,-0.0329176,0.1280912,-0.4368083,-0.3490765,-0.3031269 ,1.3529447,0.0276204,-0.0741598,0.2036437,-0.2376058,0.9541465,0.24592 47,0.1595916,0.0921624,-0.5513105,-0.1424748,-0.34741,0.5116039,0.0506 176,0.5645239,-1.4395539,-0.1726818,1.3751942,-2.3335666,0.2054734,0.0 617163,-0.4414405,-0.0947626,-1.0275122,3.3422782,-0.1613739,0.187887, 0.8609846,0.0660143,-0.0134094,-0.0788988,0.0041793,0.1469701,0.053776 1,-0.022601,0.0556212,0.4514973,-0.132483,-0.0750119,0.1072947,-0.0243 9,0.1709634,-0.2167742,0.0166819,0.151763,-0.5535234,-0.0829392,0.0167 8,-0.1082037,-0.0365897,0.023893,0.1834358,-0.0456564,-0.1778449,0.377 313,0.0241429,0.014334,0.2132681,0.0520212,0.1745265,-0.5042413,0.1258 471,-0.1566294,-0.6741224,-0.0821338,-0.0804026,-0.0338563,-0.0296616, 0.1210506,0.0433235,-0.0573882,0.2409487,0.019382,-0.1366514,0.0599994 ,0.0435969,0.0289941,-0.2203261,-0.1054664,0.0343195,-0.2353936,-0.278 4486,0.2718365,-0.0443123,-0.2734385,-0.065303,0.176786,0.4334264,-0.2 060952,0.2559664,1.3073447,0.1510021,-0.0236478,0.0330226,-0.0140859,0 .0494808,0.0738381,0.051229,0.0699146,-0.0422526,0.1852135,-0.0164513, -0.0011615,-0.0144315,0.0592558,0.0555369,0.0007095,0.0541844,0.079113 5,0.1780529,0.006918,0.0210883,-0.0391469,-0.0003183,-0.1100402,-0.017 3735,0.0175715,0.1748717,0.0895315,0.0577914,-0.080871,0.0567481,0.049 88,0.1538118,-0.1684835,0.192515,-0.3437022,0.1440189,-0.0058166,0.003 777,0.0502506,-0.0111167,0.0463378,0.0265806,0.004751,0.0818064,0.1893 406,-0.0337336,0.0466753,-0.0040772,0.1606178,-0.0355166,0.0154967,0.0 779903,0.1016508,0.1282164,0.0499197,-0.0020921,0.0370141,-0.0917988,- 0.0307489,0.0183992,-0.1032295,0.1781243,0.1445242,-0.0027272,0.029296 6,-0.0019358,0.0341935,0.0939581,0.0237421,0.0991304,-0.0719782,0.1382 326,0.0346789,0.0309348,0.0376023,-0.0567164,-0.078599,0.0192158,-0.03 07582,0.0439213,0.1411165,-0.0033354,-0.0183662,-0.0035226,0.0534468,0 .1265739,0.0039134,0.0741875,0.1082911,0.1120688,0.0010802,0.0271926,- 0.064425,0.0122399,-0.0532497,0.0510822,0.0180354,0.0229492,-0.0431586 ,0.0491548,0.0566139,0.100273,0.0421723,0.0791972,0.0034481,0.0284226, -0.0712639\Polar=208.6815632,-51.1233978,504.6883388,-11.6585003,-255. 0192506,1199.601191\Quadrupole=34.1106381,-63.1802864,29.0696482,-9.67 44625,26.7259274,-27.8472013\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\\0.057 64001,-0.02270230,0.24194213,-0.06584672,0.04180008,0.32827558,-0.0001 4254,-0.00007187,0.00085965,0.11218322,-0.00040439,0.00010831,0.001541 28,0.08385824,0.15073540,-0.00026881,-0.00016000,0.00144158,0.13139804 ,0.11538212,0.21482603,0.00019741,-0.00030236,-0.00131031,-0.00380993, -0.00228474,-0.00216272,0.12441014,0.00012063,0.00000882,-0.00097580,- 0.00166512,-0.00115424,-0.00219614,0.07984460,0.14259298,0.00048028,0. 00023749,-0.00225149,-0.00162729,-0.00159400,-0.00288065,0.11748111,0. 07942188,0.16542967,-0.00233025,0.00036303,0.00002575,-0.00024766,-0.0 0000415,0.00002001,0.00065449,-0.00010309,0.00008014,0.61100623,-0.000 04953,-0.00136085,0.00246908,0.00052786,0.00072220,0.00083173,0.000028 75,0.00022786,0.00019048,0.10739423,0.36216114,0.00245492,0.00048798,- 0.00680619,-0.00017007,0.00029802,-0.00005153,-0.00032157,-0.00040308, -0.00014057,0.00446559,0.02642237,0.08150346,-0.00039492,-0.00033070,- 0.00147335,-0.00003961,-0.00017283,-0.00013331,0.00006660,-0.00002674, -0.00001229,-0.49907538,-0.10163469,-0.00241974,0.50204128,0.00025791, 0.00086630,-0.00045291,-0.00039252,-0.00025734,-0.00050792,0.00039440, 0.00036534,0.00036135,-0.04700939,-0.05529482,-0.00372863,0.09564451,0 .07387186,-0.00185788,0.00081533,-0.00291933,0.00017790,-0.00014497,0. 00024949,-0.00005227,-0.00012656,-0.00005533,0.00089406,-0.00417021,-0 .00212741,0.00330760,0.00429126,0.01017944,-0.00001134,0.00003529,-0.0 0008519,-0.00004054,-0.00003441,-0.00004537,-0.00003302,0.00014486,0.0 0009184,-0.00053685,0.00004951,0.00022610,-0.00003815,0.00000462,0.000 11996,0.11557979,-0.00002018,0.00012529,-0.00002532,0.00006333,-0.0000 5625,-0.00001681,0.00038567,0.00024951,0.00042336,0.00020407,0.0002997 6,-0.00040182,-0.00002587,0.00010873,0.00011584,0.00377407,0.49145595, -0.00007378,-0.00038537,0.00043162,0.00030267,0.00046019,0.00050743,0. 00011352,-0.00044270,-0.00030484,0.00059152,0.00109393,0.00071384,-0.0 0000944,0.00002509,-0.00025496,-0.08279648,-0.00096180,0.57830668,-0.0 0001162,0.00006577,-0.00020923,-0.00023969,-0.00019318,-0.00029012,-0. 00011416,-0.00032446,-0.00050652,-0.00032648,0.00000297,0.00034295,0.0 0004605,0.00010210,0.00005596,0.03140653,0.01261623,0.00629853,0.11626 392,-0.00009057,-0.00026828,0.00033828,0.00034671,0.00032326,0.0004478 0,0.00015547,-0.00019639,0.00005015,0.00001213,0.00046998,0.00034094,- 0.00009996,0.00007724,0.00007913,-0.00250367,-0.07659476,0.00659645,-0 .01164103,0.51684449,0.00000472,0.00020628,-0.00011106,-0.00007424,-0. 00017029,-0.00021746,0.00077300,0.00033267,0.00024360,0.00078948,-0.00 000202,-0.00072906,0.00017515,-0.00000907,-0.00002799,0.00439269,-0.08 720319,0.00068487,-0.07499534,0.07951825,0.52402144,-0.00005797,0.0002 7060,-0.00019229,-0.00023282,-0.00046066,-0.00045681,0.00084810,0.0003 0740,0.00056443,0.00231002,0.00101718,-0.00027366,0.00032051,0.0003552 3,-0.00026792,0.01834494,0.00266868,0.01588230,-0.06714712,-0.00756927 ,0.02267336,0.17715561,0.00007906,-0.00014348,0.00005740,-0.00003973,0 .00015788,0.00008491,0.00003888,-0.00043314,-0.00004272,-0.00026396,0. 00043790,0.00028492,0.00003942,-0.00007436,0.00003005,0.01430152,-0.01 087793,-0.08053955,-0.01310792,-0.18891393,0.09804122,-0.01872778,0.63 560885,-0.00009239,-0.00056557,0.00032760,0.00030659,0.00052731,0.0005 1862,-0.00040407,-0.00006132,-0.00041300,-0.00275701,-0.00168172,0.000 50804,-0.00048294,-0.00025838,0.00058025,0.01915321,0.00891619,-0.0908 1647,0.01654554,0.03746796,-0.14876791,-0.13671646,0.08545973,0.754437 00,0.01039680,0.01219212,0.00845326,0.00004610,-0.00000926,0.00003271, -0.00015748,0.00000031,-0.00009912,0.00067932,0.00101732,0.00025539,-0 .00028995,0.00015588,0.00034092,0.00000249,0.00016951,-0.00034510,0.00 008121,-0.00020745,0.00025297,0.00059140,-0.00023852,-0.00058817,0.113 57392,0.00503588,-0.05624945,0.00337742,-0.00045883,-0.00104138,-0.000 78251,0.00088617,0.00064396,0.00114054,0.00043598,-0.00011957,-0.00090 083,0.00017970,0.00009063,0.00018348,0.00000378,-0.00006096,0.00001334 ,0.00008454,-0.00004243,-0.00005791,-0.00016604,0.00005274,0.00007625, -0.01970154,0.43615557,0.01194312,-0.04123463,-0.02429468,0.00052492,0 .00082371,0.00103565,-0.00018036,-0.00062354,-0.00130960,-0.00055684,0 .00089863,-0.00161532,0.00015898,-0.00028496,0.00104441,0.00000962,-0. 00009265,0.00015204,-0.00009581,0.00016676,-0.00021495,0.00056998,0.00 025841,0.00022592,-0.11085775,-0.04019405,0.59062301,-0.00001111,0.000 01141,0.00011608,0.00003469,0.00006406,0.00005952,-0.00004563,-0.00004 450,-0.00005906,-0.00002479,0.00003899,0.00001488,-0.00000815,-0.00001 440,-0.00000993,-0.00000178,-0.00000142,0.00001700,-0.00000730,0.00001 332,-0.00000661,-0.00001214,0.00000439,0.00001732,-0.00004297,0.000165 40,-0.00013571,0.08020363,0.00004905,-0.00003941,-0.00018446,-0.000048 38,-0.00009021,-0.00008339,0.00006588,0.00006383,0.00008432,0.00003419 ,-0.00005053,-0.00002208,0.00001077,0.00001972,0.00001512,0.00000266,0 .00000251,-0.00002427,0.00001065,-0.00001869,0.00000966,0.00001834,-0. 00000640,-0.00002490,0.00000404,-0.00027000,0.00011733,-0.08760736,0.1 4735810,0.00011836,-0.00003784,-0.00046483,-0.00013842,-0.00025765,-0. 00023843,0.00018591,0.00017966,0.00023842,0.00009579,-0.00014918,-0.00 005796,0.00003036,0.00005722,0.00003996,0.00000764,0.00000642,-0.00006 954,0.00003036,-0.00005428,0.00002777,0.00005238,-0.00001858,-0.000071 66,-0.00003331,-0.00069474,0.00048913,-0.24355172,0.35879226,1.0147044 7,0.00001373,0.00002754,0.00001837,-0.00001561,0.00004222,0.00011036,- 0.00002565,-0.00000805,-0.00003356,0.00024307,0.00002080,-0.00017048,0 .00003853,-0.00000118,-0.00007159,-0.07881649,-0.00527271,0.00473153,- 0.08323852,0.01847342,0.03750733,0.00815669,-0.00595688,0.02294328,0.0 0002735,-0.00001216,-0.00003835,0.00000003,-0.00000005,-0.00000014,0.1 7342067,-0.00003941,-0.00022714,0.00014363,0.00008831,0.00020413,0.000 17657,-0.00002501,-0.00026113,-0.00028696,-0.00032836,0.00059036,0.000 86673,-0.00002616,0.00010418,-0.00004623,-0.00581231,-0.28953341,0.022 07525,0.02466508,-0.17731453,-0.14427639,-0.00314217,-0.01432437,-0.01 352415,-0.00026613,0.00004741,0.00017371,0.00000751,-0.00001116,-0.000 03144,0.02287623,0.64211134,-0.00000320,-0.00012930,0.00006183,-0.0000 8133,0.00011214,0.00008371,-0.00032539,-0.00027994,-0.00034752,-0.0000 1593,-0.00006770,0.00032262,-0.00001545,0.00001419,-0.00002985,0.00472 248,0.01380609,-0.10031684,0.03847787,-0.11121498,-0.30237970,0.021521 07,0.03306002,-0.12449712,-0.00014017,0.00006973,-0.00009522,0.0000016 5,-0.00000263,-0.00000747,-0.12333574,-0.08963879,0.85405032,0.0000098 0,0.00003614,0.00011418,0.00007182,-0.00000925,0.00004930,-0.00002541, -0.00011875,-0.00006270,-0.00125123,0.00076076,0.00166555,-0.00006596, 0.00001176,-0.00028996,-0.08506923,-0.00794929,0.05523129,0.01580177,0 .00298438,0.00653522,-0.06568142,0.00752393,0.01324399,0.00009946,-0.0 0003850,-0.00006150,0.00000206,-0.00000288,-0.00000814,0.00953858,-0.0 1789292,0.00857212,0.15894324,0.00005929,0.00050448,-0.00049027,-0.000 39131,-0.00053761,-0.00068551,0.00003519,0.00060735,0.00045029,0.00037 993,-0.00117151,-0.00032338,0.00029547,-0.00028443,-0.00011394,-0.0057 2691,-0.10397699,0.03146410,-0.01029256,-0.09706670,0.04327286,0.01432 461,-0.28743652,-0.08098855,0.00044660,0.00000496,-0.00039742,-0.00002 021,0.00002872,0.00008290,-0.00650716,-0.03853320,0.03226576,0.0342067 5,0.80824496,0.00000207,0.00037832,-0.00045596,-0.00020914,-0.00037840 ,-0.00046435,0.00036491,0.00037931,0.00055873,0.00095648,-0.00052706,- 0.00135124,-0.00001403,0.00028372,0.00045417,0.05367119,0.04103798,-0. 38491480,0.00576370,-0.01644425,-0.02589001,0.01768839,-0.07618850,-0. 13326220,0.00032043,-0.00001485,-0.00028773,-0.00001487,0.00002121,0.0 0006065,0.00893743,0.10633918,-0.03561943,-0.10520503,-0.15100979,0.72 163903,0.00009445,-0.00151650,0.00078081,0.00052716,0.00096046,0.00093 104,-0.00327443,0.00118644,-0.00159209,-0.01884616,-0.01443799,0.00077 967,-0.00028812,-0.00111979,0.00041293,0.00627430,-0.00174760,-0.00150 314,-0.00910012,-0.00202900,0.00068561,-0.06147032,0.00406193,0.029591 45,-0.00114524,0.00039741,0.00205009,0.00003556,-0.00005154,-0.0001482 3,0.00406386,0.00076050,0.00101367,-0.00630499,0.00543079,-0.00005170, 0.43038332,-0.00013853,-0.00051423,-0.00018064,-0.00002751,0.00051234, 0.00063653,-0.00070016,-0.00064648,-0.00211619,-0.04906699,-0.02548311 ,0.00338599,-0.00247307,-0.00767634,0.00064492,0.00118075,-0.00669194, -0.00497703,-0.00456429,0.01395868,0.02475192,0.00818110,-0.11810634,- 0.03433580,-0.00077830,0.00005364,0.00006596,0.00000765,-0.00001196,-0 .00003402,-0.00180937,-0.00611428,0.00690710,0.00572180,0.00750225,-0. 02707604,-0.00017769,0.66594800,0.00046872,0.00076371,-0.00053915,-0.0 0008280,-0.00020970,-0.00064840,-0.00151067,0.00117603,0.00085495,-0.0 0248698,-0.00091668,0.00119672,-0.00059227,-0.00106129,0.00005460,-0.0 0059284,-0.00199016,0.00995240,0.00304360,0.00103938,-0.03247638,0.033 73663,-0.02040221,-0.20340001,-0.00086470,0.00021407,-0.00303820,-0.00 002190,0.00002935,0.00008483,0.00093969,0.00646324,-0.00025567,0.00125 255,-0.01327595,-0.01747876,0.05820774,-0.03048948,0.51877434,-0.00049 979,-0.00013710,0.00148711,0.00004574,-0.00111070,-0.00218201,-0.00314 413,0.00181992,0.00463427,-0.09420562,0.00794759,0.00087344,-0.0040737 9,-0.04587412,-0.00402373,0.00020140,-0.00226388,0.00086083,-0.0011668 1,0.00112831,-0.00373099,-0.01486322,0.00698863,0.02713742,0.00959895, -0.00130418,0.00495965,0.00005506,-0.00006915,-0.00019761,-0.00004326, 0.00183173,0.00060797,-0.00099143,-0.00341132,-0.00316585,-0.12603508, 0.00520743,0.00285769,0.40298965,-0.00093086,-0.00182619,0.00447703,-0 .00175102,-0.00134974,-0.00344804,0.00104151,0.00521292,0.00130819,-0. 03604187,-0.19885797,-0.01872187,0.00303009,-0.01596515,-0.00034011,-0 .00101422,0.00078573,-0.00261216,-0.00009468,-0.00147468,0.00223846,0. 01003836,0.00025772,-0.00512129,-0.00175288,-0.00278447,0.00116268,-0. 00003886,0.00005157,0.00015312,0.00052126,-0.00186820,-0.00087678,0.00 143334,0.00222710,0.00060383,-0.01933740,-0.06624145,0.00351391,0.0119 6956,0.46801405,0.00105525,-0.00407628,0.00157206,-0.00120216,0.000534 68,0.00003091,0.00162763,-0.00167086,-0.00365913,-0.00628980,-0.018521 35,-0.05989633,0.00119672,0.00014536,-0.00570507,-0.00007008,0.0032324 1,-0.00445489,0.00183057,-0.00216843,0.00297025,0.03682015,-0.00154241 ,-0.02258250,-0.00162189,0.00244435,0.01461200,0.00008678,-0.00011686, -0.00033933,-0.00014510,-0.00368898,-0.00334019,0.00135007,0.00408790, 0.00435173,-0.00490118,-0.00645111,-0.05322544,-0.02249306,0.04840030, 0.44950138,0.00010965,0.00147204,-0.00210772,0.00578090,0.00057754,-0. 00263600,-0.00789972,-0.03337704,-0.01020942,0.00308592,0.00036553,-0. 00067025,0.00092501,-0.00115205,0.00257874,0.00024947,0.00093215,-0.00 123456,-0.00170359,-0.00000538,0.00142360,-0.00038422,0.00009221,-0.00 364776,-0.00011589,0.00054989,-0.00432749,-0.00009508,0.00013291,0.000 37994,-0.00016633,-0.00123589,-0.00095626,0.00040592,0.00111179,0.0012 5418,-0.02958310,0.01558675,-0.02301253,-0.07059644,0.01153136,-0.0185 7322,0.30127873,0.00033003,-0.00303622,-0.00093630,0.00035633,-0.00444 310,0.00721100,-0.00916715,-0.03191466,-0.01230966,0.01374612,-0.04124 498,0.02277784,0.00172792,0.00070767,0.00009294,-0.00003941,0.00018789 ,0.00008311,0.00010131,0.00027089,-0.00015821,0.00119791,-0.00053161,0 .00134972,-0.00024692,0.00151434,0.00541602,0.00001586,-0.00001895,-0. 00005712,-0.00005836,0.00010386,-0.00022484,-0.00025222,-0.00033600,0. 00028497,0.00591929,-0.00066219,0.00070146,0.00626627,-0.07830963,-0.0 1000581,0.06931877,0.64299856,-0.00071856,0.00077709,-0.00227576,-0.00 301284,0.00177372,0.00183743,-0.01219946,-0.03557110,-0.00201286,0.001 46068,0.00491238,-0.00059007,0.00079307,-0.00006484,0.00248949,-0.0002 5901,0.00005770,-0.00083281,0.00079997,-0.00047445,0.00059826,0.003824 67,-0.00166118,-0.00183954,0.00247398,0.00142916,-0.00448914,-0.000094 37,0.00013337,0.00038098,-0.00007083,-0.00039822,-0.00018142,0.0005405 6,0.00093110,0.00099656,-0.01082043,0.00555765,-0.00200933,-0.04019816 ,0.01370449,-0.07166989,0.20715131,0.05017625,0.42551717,-0.00001508,0 .00027591,0.00033355,-0.01136033,0.00527137,-0.02701056,0.00355059,0.0 0086732,-0.00591958,-0.00179562,-0.00209809,-0.00274192,-0.00048762,0. 00002268,0.00067752,-0.00009437,0.00008004,-0.00006134,-0.00057846,0.0 0008143,-0.00022080,-0.00072857,-0.00022809,-0.00009126,0.00002171,-0. 00017336,-0.00071100,0.00000753,-0.00001067,-0.00003025,0.00002033,0.0 0002298,-0.00044629,-0.00006141,-0.00003863,0.00012701,-0.00048998,-0. 00037433,0.00078085,-0.00151880,-0.00387262,-0.01711459,-0.12471705,-0 .04635850,-0.10129852,0.27778223,-0.00009529,0.00075721,0.00017562,-0. 01446259,0.01265553,-0.02486950,-0.00100056,-0.00505541,0.00028159,-0. 00026615,-0.00072388,0.00069282,0.00045309,0.00029238,0.00142167,0.000 12132,-0.00003460,-0.00020015,0.00002840,-0.00046098,0.00021230,0.0003 4900,0.00035523,0.00018115,-0.00018444,-0.00056211,-0.00089448,0.00000 265,-0.00000459,-0.00001253,-0.00006639,-0.00004265,0.00010246,-0.0002 7404,0.00033105,0.00014386,0.00109728,-0.00090049,0.00122622,0.0078462 3,0.01329743,0.01141903,-0.07569924,-0.17567379,-0.10208081,0.02642593 ,0.75094648,-0.00023365,-0.00042069,0.00064267,-0.02379806,0.00642520, -0.03686349,-0.00389616,0.00448327,-0.00052139,-0.00324001,-0.00377529 ,-0.00398953,0.00002249,0.00010730,0.00055094,-0.00000895,-0.00010213, -0.00002646,0.00069091,-0.00018483,-0.00032578,-0.00011915,0.00025615, 0.00048127,-0.00002184,-0.00023928,0.00120880,0.00003105,-0.00004347,- 0.00012450,0.00032551,0.00016517,0.00054095,-0.00021304,0.00007724,-0. 00009610,0.00175837,-0.00103626,0.00004446,-0.01122325,-0.00148471,-0. 02485212,-0.10703583,-0.06415844,-0.19870472,0.26254645,-0.01648387,0. 52848265,-0.00018565,-0.00037263,-0.00024707,-0.10363709,-0.06047923,- 0.09434908,0.00219025,0.00157306,0.00321577,0.00199332,-0.00021873,0.0 0158461,-0.00035824,0.00097569,-0.00128994,-0.00001139,-0.00030049,0.0 0005665,0.00091051,-0.00040940,0.00010006,0.00029160,0.00014395,-0.000 03463,0.00007078,0.00016047,0.00092694,0.00000075,-0.00000126,-0.00000 336,-0.00013348,0.00023819,0.00047980,-0.00001380,0.00012645,0.0000022 6,0.00071204,0.00108653,-0.00030148,-0.00243072,-0.00234789,0.00045076 ,-0.02036719,-0.00767667,-0.02947577,-0.10723903,0.06673706,-0.0946240 9,0.28426392,0.00075392,0.00022042,-0.00156103,-0.05845313,-0.13269839 ,-0.08001843,-0.00006119,0.00043862,-0.00418226,0.00049402,-0.00090078 ,0.00160440,0.00060382,0.00000941,-0.00026855,0.00002522,0.00009292,-0 .00059068,0.00008524,-0.00017906,0.00003980,0.00001517,-0.00018068,-0. 00033329,0.00013711,0.00105316,-0.00149819,-0.00007067,0.00009971,0.00 028493,-0.00002206,-0.00020615,-0.00041193,0.00010012,0.00055380,0.000 42197,-0.00105983,-0.00192878,0.00138642,0.00528194,-0.00082996,-0.005 44867,0.00839857,0.05583463,0.01578104,0.03292527,-0.18330197,0.073838 70,0.00843905,0.67198589,0.00021676,0.00068773,-0.00105080,-0.09487029 ,-0.08220630,-0.17587136,0.00161114,0.00054890,0.00291211,0.00097766,- 0.00050957,0.00226582,0.00005365,0.00083630,-0.00106659,0.00011625,0.0 0000361,-0.00028781,0.00022525,-0.00047753,0.00038350,0.00059575,0.000 07262,-0.00045437,0.00008406,0.00035429,-0.00190114,-0.00004512,0.0000 6256,0.00017977,-0.00027693,-0.00009631,0.00005490,-0.00036181,0.00071 391,0.00034664,-0.00154429,0.00034117,-0.00110905,-0.00004274,-0.00223 947,0.00224338,-0.02799334,-0.02737812,-0.04262281,-0.09230907,0.12445 022,-0.21971688,0.24089342,-0.05037710,0.51748899,-0.00011294,-0.00034 435,-0.00016180,-0.00137410,-0.02979547,-0.00805163,0.00544539,0.00190 919,-0.00202865,0.00027671,0.00025046,-0.00075013,-0.00024467,-0.00001 207,0.00028516,0.00001560,-0.00009806,0.00006417,0.00021783,-0.0001868 4,0.00006735,0.00012381,0.00009779,-0.00017849,-0.00009837,0.00019489, 0.00043222,-0.00000173,0.00000260,0.00000735,0.00019857,-0.00005127,0. 00023066,-0.00007241,-0.00014278,-0.00021401,0.00029884,0.00108554,-0. 00103690,-0.00378973,-0.00090488,0.00294394,-0.00010590,-0.00862654,-0 .00776496,0.01346567,0.00915990,0.00790605,-0.07114346,0.03219154,-0.0 2293478,0.30890382,-0.00110404,0.00016061,0.00320678,-0.00977165,-0.02 985644,-0.01212368,0.00014982,-0.00159080,0.00810542,0.00116543,0.0006 9765,0.00272189,-0.00066933,0.00050190,-0.00151773,-0.00004220,-0.0003 7744,0.00077546,0.00005563,-0.00003150,-0.00019371,-0.00066708,0.00056 810,0.00103999,-0.00009537,-0.00236518,0.00240982,0.00014102,-0.000199 97,-0.00056890,-0.00006646,0.00047949,0.00058132,-0.00018286,-0.000652 08,-0.00053723,0.00236732,0.00118404,-0.00018777,-0.00452544,-0.002922 16,-0.00351354,-0.01182576,-0.04297350,-0.01619695,0.03082255,-0.02947 983,0.04944393,-0.01349327,-0.31254597,0.00866678,0.00078790,0.6196195 7,0.00002704,-0.00022224,-0.00101083,-0.00873880,-0.03957441,-0.002896 91,-0.00383614,0.00292235,0.00096232,-0.00040900,0.00038667,-0.0018349 1,-0.00013862,-0.00012918,0.00060424,-0.00003064,0.00016802,-0.0000461 5,-0.00005329,0.00006370,0.00006518,0.00051520,-0.00039801,-0.00045982 ,-0.00002080,0.00078860,-0.00079548,-0.00004145,0.00005851,0.00016655, -0.00013749,-0.00008573,-0.00015479,0.00021368,0.00005683,0.00014964,- 0.00056885,0.00018964,-0.00079226,-0.00015474,-0.00079499,0.00206766,- 0.00458728,-0.01597768,-0.00632238,0.00640871,0.01934732,0.01386050,-0 .01966105,0.06222874,-0.08937215,0.28667276,-0.02410948,0.52323309,0.0 0010691,-0.00037740,-0.00131052,0.00496139,0.00293497,-0.00223840,-0.0 2672440,0.00302638,-0.03513934,-0.00073453,-0.00025761,-0.00073872,0.0 0041321,-0.00021747,0.00033171,-0.00005589,0.00019663,-0.00015501,-0.0 0004735,0.00018161,-0.00005502,0.00055398,-0.00020363,-0.00048250,0.00 004030,0.00094010,0.00003411,-0.00004765,0.00006777,0.00019214,-0.0000 3763,-0.00011780,-0.00024548,0.00021900,0.00032924,0.00041155,-0.00130 815,-0.00052704,0.00040247,0.00209579,0.00083473,0.00004509,0.01240356 ,0.03210429,0.00129421,-0.01516034,0.00295584,-0.02362613,0.00626458,- 0.04563384,0.00855265,-0.12661281,-0.06234877,-0.12527738,0.25006304,0 .00120915,-0.00027712,-0.00673937,0.00166203,-0.00122237,0.00224864,-0 .00529994,0.01654364,-0.01625049,0.00021987,-0.00174083,-0.00394544,0. 00061320,0.00012570,0.00213925,0.00012932,0.00090297,-0.00148101,-0.00 041549,-0.00021190,0.00071144,0.00228653,-0.00145774,-0.00195398,0.000 07486,0.00459869,-0.00530031,-0.00027727,0.00039270,0.00111635,0.00008 625,-0.00108817,-0.00092163,0.00018239,0.00141179,0.00124082,-0.004748 97,0.00021542,-0.00242416,0.00150883,-0.00165232,0.01595732,0.00416920 ,-0.01630847,0.00568893,0.00414967,0.00308860,0.00477849,-0.01651861,- 0.02825626,-0.02430084,-0.07461011,-0.12811604,-0.10470768,0.02017578, 0.28718547,0.00044257,-0.00023315,-0.00130350,-0.00248748,0.00365562,0 .00175078,-0.03200321,0.00125833,-0.04336751,-0.00052965,-0.00000996,- 0.00131232,0.00023861,-0.00027240,0.00047790,-0.00000636,-0.00021370,- 0.00014287,0.00074020,-0.00034404,0.00006039,-0.00018987,0.00069145,-0 .00070137,0.00010471,0.00098132,-0.00034247,-0.00005052,0.00007139,0.0 0020233,0.00008726,-0.00000259,0.00010520,0.00001626,-0.00006770,-0.00 014753,-0.00162334,-0.00037770,0.00023931,0.00067457,0.00220006,0.0026 9127,0.00533304,0.06057924,0.01036400,-0.02550940,0.00290246,-0.039807 26,0.00266768,-0.06814347,0.01847893,-0.12001773,-0.08905574,-0.212585 41,0.28337912,-0.00328058,0.48960074,-0.00025395,0.00026707,0.00358414 ,0.00115580,-0.00027491,0.00104599,-0.09394819,-0.05314800,-0.06954539 ,-0.00073298,0.00334828,-0.00110643,-0.00048038,-0.00029385,-0.0005862 2,0.00009348,-0.00036950,0.00014473,-0.00161879,0.00067084,-0.00056609 ,-0.00174001,0.00062717,0.00084247,0.00015267,-0.00210056,0.00144383,0 .00011885,-0.00016915,-0.00047918,0.00013672,0.00000929,0.00061125,-0. 00010846,-0.00049018,-0.00064465,0.00346091,0.00225071,0.00139450,0.00 293114,0.01314329,-0.00686140,-0.06623416,-0.03381649,-0.01141544,0.00 533894,-0.01715289,0.01030974,-0.00233025,0.01153575,-0.00792112,-0.02 067750,-0.00603823,-0.01909100,-0.09850186,0.06608414,-0.09989227,0.27 284500,-0.00066437,0.00030837,0.00434110,-0.00045125,0.00101714,-0.002 58185,-0.06308362,-0.11469121,-0.05898792,0.00043738,0.00100986,0.0032 1377,0.00004202,-0.00051956,-0.00118773,-0.00008713,-0.00083989,0.0012 6357,0.00055247,0.00013628,-0.00089453,-0.00197431,0.00056537,0.000568 40,0.00022911,-0.00285111,0.00247760,0.00016482,-0.00023443,-0.0006650 8,-0.00013871,0.00068922,0.00078939,0.00040935,-0.00138564,-0.00140828 ,0.00175640,0.00231690,0.00033959,-0.00380808,-0.01681737,0.00331909,0 .01669633,-0.30811075,0.05528993,-0.03897448,-0.03070383,-0.05738386,0 .00965742,-0.04637763,0.03186722,0.00551731,0.03911393,0.00702226,0.05 388873,-0.13786004,0.10193516,0.01521955,0.60989689,-0.00070271,-0.000 01121,0.00491046,-0.00111480,-0.00319701,-0.00068181,-0.06889364,-0.05 442341,-0.11426634,-0.00218940,0.00434303,0.00014161,-0.00061236,-0.00 053494,-0.00110657,-0.00014654,-0.00071734,0.00076589,0.00050913,-0.00 017961,-0.00076826,-0.00120932,0.00024600,0.00179768,-0.00011301,-0.00 300877,0.00343544,0.00016926,-0.00024003,-0.00068129,-0.00008059,0.000 67210,0.00058689,-0.00008865,-0.00069293,-0.00084504,0.00473246,0.0024 3672,0.00068244,-0.00432526,0.01895718,-0.00812527,-0.01759587,-0.0015 5264,-0.08203196,0.01518321,-0.01868127,0.02520202,-0.00681362,0.03141 569,-0.01554042,-0.02275008,-0.02008793,-0.03831834,-0.09915298,0.1188 4803,-0.21240143,0.21724049,-0.07647751,0.45084706,0.00044896,-0.00280 087,-0.00304956,-0.00064565,0.00070338,0.00008438,0.00087255,-0.000975 65,0.00027090,0.00328453,-0.00433692,-0.00257395,0.00133756,-0.0000562 6,-0.00183461,0.00001499,-0.00047209,0.00125919,-0.00027581,0.00067998 ,-0.00063141,-0.00636358,0.00018858,0.00343531,-0.00858546,-0.00413878 ,0.02001115,0.00000971,-0.00002341,-0.00007065,0.00002739,0.00076387,0 .00068675,0.00005896,-0.00113432,-0.00101680,-0.01163833,0.00700455,0. 02868244,-0.07498996,0.02203524,0.04087403,0.00381902,-0.01203448,-0.0 0558959,-0.00245611,0.00347905,-0.00302323,0.00263436,-0.00272641,0.00 018648,0.00127625,0.00137301,-0.00061682,0.00020689,0.00128910,-0.0000 7170,-0.00200786,0.00199823,-0.00058569,0.17897697,-0.00550511,-0.0261 4169,0.02347170,0.00034630,-0.00050255,-0.00047686,-0.00166175,-0.0001 2821,0.00118465,0.00807057,-0.04422647,-0.03850652,0.00248670,0.001211 84,-0.00141959,-0.00009567,-0.00053666,0.00131482,-0.00008244,0.000666 33,-0.00104776,-0.00335212,0.00186322,0.00275956,-0.00141914,0.0158501 0,0.00636733,0.00009182,-0.00012896,-0.00036859,-0.00009464,0.00085849 ,0.00075438,-0.00012570,-0.00168678,-0.00089398,0.00628458,0.00352638, 0.00219519,0.00411839,-0.09976289,-0.03946979,-0.00239350,0.00734762,0 .00733831,0.00274419,-0.00154584,0.00148830,-0.00174653,0.00207590,0.0 0119866,-0.00158213,-0.00152881,0.00108405,0.00033441,0.00019796,-0.00 062858,0.00178648,-0.00033341,0.00259113,-0.00064708,0.66570760,-0.002 37819,0.01912322,0.00384652,0.00059039,0.00019910,0.00118529,0.0016902 2,0.00211885,-0.00567381,0.00194818,-0.00952845,-0.00323125,-0.0004363 1,-0.00018508,0.00180974,-0.00020587,-0.00086816,0.00211479,-0.0003349 1,0.00134779,-0.00131683,0.00003925,0.00171039,0.00426940,0.02249769,0 .01145723,-0.08921601,-0.00013822,0.00018222,0.00054059,-0.00015682,0. 00144970,0.00060257,-0.00013629,-0.00295057,-0.00226764,0.02160683,0.0 0040214,-0.02000347,0.04633828,-0.05276041,-0.17988705,-0.00774888,0.0 1504895,-0.03981666,-0.00158332,-0.00284068,0.00213526,0.00096307,-0.0 0195694,-0.00331599,0.00140656,0.00109330,0.00016362,0.00115828,-0.003 62532,0.00071313,0.00094200,0.00189139,0.00424863,-0.14198597,-0.05038 246,0.61739395,-0.03762830,0.00849438,0.00046641,0.00012747,-0.0003017 5,0.00031909,0.00075590,-0.00045510,-0.00056861,-0.00160544,0.00144363 ,-0.00211466,-0.00047422,-0.00023632,-0.00005498,-0.00002003,0.0000922 0,0.00002229,-0.00010926,0.00006803,-0.00006233,-0.00037707,-0.0000920 9,-0.00003769,-0.07336181,0.02388936,0.04494231,-0.00004559,0.00006985 ,0.00022671,0.00003301,-0.00005642,0.00001142,0.00005112,0.00004431,0. 00005731,0.00034040,0.00004239,0.00064425,0.00519202,-0.00880487,0.014 72421,-0.00396341,0.00710954,-0.00227201,-0.00118375,-0.00189309,0.000 96565,0.00118329,-0.00054315,-0.00177252,0.00088756,-0.00030246,0.0003 7992,0.00049389,0.00044471,-0.00021923,-0.00009961,-0.00027401,0.00050 196,-0.05764492,-0.02854129,0.05299279,0.15269033,0.00265771,-0.088485 64,0.00949831,-0.00025393,-0.00078830,-0.00044390,0.00124212,-0.000095 29,0.00241941,-0.00143608,-0.00194712,0.00320793,-0.00002533,0.0004090 9,-0.00183109,0.00001981,0.00000461,-0.00011948,0.00001150,-0.00005459 ,0.00003859,0.00098852,0.00010035,-0.00024103,0.03521310,-0.12722559,- 0.12759214,0.00000459,-0.00001028,0.00000846,-0.00002765,-0.00004551,- 0.00011051,-0.00008725,-0.00001414,0.00001409,0.00129631,-0.00017787,- 0.00260455,0.00466964,0.01326660,0.00029594,-0.00051221,0.00355635,-0. 00203029,-0.00107209,-0.00085420,0.00004823,0.00051660,0.00028229,-0.0 0055329,0.00045279,-0.00155797,0.00059366,0.00140649,0.00289309,0.0010 2423,-0.00278793,-0.00259897,-0.00269086,-0.03072598,-0.17920205,0.119 65177,0.00640171,0.42361970,0.00190703,-0.01869094,-0.04226882,-0.0001 0609,0.00036007,-0.00028990,-0.00058038,-0.00041552,0.00137232,0.00017 776,0.00450118,0.00304263,-0.00028315,-0.00075424,-0.00130529,0.000011 74,0.00047353,-0.00079754,0.00011552,-0.00046598,0.00078923,0.00053658 ,-0.00084901,-0.00108398,0.04336327,-0.08256933,-0.22709326,0.00020915 ,-0.00024626,-0.00082044,0.00009173,-0.00069357,-0.00023161,0.00024486 ,0.00123100,0.00097877,-0.00625510,-0.00116465,0.00215899,0.00647955,0 .01135579,-0.04014989,0.00499289,-0.00946616,0.00258327,0.00081192,0.0 0224387,-0.00138556,-0.00115388,0.00026501,0.00159261,-0.00069848,0.00 028774,-0.00019359,-0.00113184,0.00010672,-0.00081569,0.00014918,0.000 27754,-0.00086039,0.05784461,0.12667865,-0.25404179,-0.13902156,-0.078 67732,0.68422959,-0.04167617,0.00454359,0.04171387,0.00041962,0.000878 64,0.00074922,-0.00062111,-0.00053225,-0.00093843,0.00150854,0.0008546 6,-0.00141609,0.00019168,-0.00039558,0.00134603,0.00000028,-0.00000537 ,0.00015057,-0.00008267,0.00015604,-0.00008935,-0.00013025,0.00000396, 0.00021412,0.01581012,0.00632776,-0.00347145,-0.00003985,0.00000673,0. 00002835,-0.00000503,0.00008895,0.00000767,-0.00000505,-0.00019622,-0. 00009737,0.00044387,0.00025517,-0.00027353,-0.00014066,-0.00104823,0.0 0110635,-0.00114493,0.00034376,-0.00099463,0.00005365,0.00008538,0.000 48595,0.00012850,-0.00113412,-0.00058874,0.00006512,0.00211759,-0.0004 9508,-0.00064729,-0.00367448,-0.00081614,0.00150497,0.00213566,0.00226 402,0.00071181,0.00248726,-0.00196356,0.00171035,-0.01014768,0.0077669 8,0.11187840,0.00613587,-0.05745399,-0.02161783,-0.00081183,-0.0014426 4,-0.00142238,0.00097257,0.00094195,0.00184802,0.00068001,-0.00024280, 0.00009770,0.00017111,0.00015978,-0.00007254,0.00004019,0.00007934,-0. 00047478,0.00020279,-0.00036277,0.00023161,0.00037028,-0.00019005,-0.0 0054363,-0.00828713,-0.07324127,0.06654996,0.00000051,0.00001314,-0.00 002273,0.00000451,-0.00024558,-0.00006272,-0.00001949,0.00060517,0.000 43555,-0.00138428,-0.00035791,0.00064366,-0.00126208,0.00237012,-0.005 52503,0.00315142,-0.00155127,0.00276936,0.00001572,0.00024852,-0.00087 326,-0.00024589,0.00174109,0.00134459,-0.00008031,-0.00330935,0.000971 24,0.00096385,0.00671556,0.00110448,-0.00290934,-0.00399034,-0.0044332 8,-0.00055605,-0.01287789,0.00628186,0.00265364,-0.00945559,0.00107345 ,-0.01841724,0.69504557,0.04220385,-0.01181747,-0.21883599,-0.00179806 ,-0.00357066,-0.00313654,0.00277735,0.00243037,0.00380768,0.00091979,- 0.00393435,0.00243448,0.00016204,0.00084748,-0.00163625,0.00004691,0.0 0001712,-0.00058270,0.00037085,-0.00054283,0.00027306,0.00040819,-0.00 015926,-0.00066110,0.00012632,0.00363079,0.00987431,0.00007372,-0.0001 0275,-0.00029283,-0.00000205,-0.00027374,0.00000631,-0.00006981,0.0008 1030,0.00051108,-0.00150352,-0.00048663,0.00097733,-0.00299252,0.00386 594,-0.00570808,0.00504015,-0.00020261,0.00557464,-0.00042081,-0.00054 899,-0.00160101,-0.00007214,0.00383950,0.00219379,0.00022464,-0.008099 92,0.00256944,0.00288864,0.01596342,0.00299550,-0.00709556,-0.00961843 ,-0.01010825,-0.00027714,-0.00670038,0.00752418,0.00509356,0.04629598, -0.03269144,-0.08577317,-0.10648000,0.51496462,0.00789081,0.00351996,0 .01326285,-0.00019474,-0.00031163,-0.00036056,0.00016982,0.00017744,0. 00039217,-0.00029375,-0.00137861,0.00029288,0.00008936,0.00010096,-0.0 0056798,0.00001110,-0.00005997,0.00001734,0.00002805,-0.00001091,-0.00 005429,-0.00000260,0.00006981,0.00004359,-0.06689249,-0.01303036,0.024 07321,0.00029149,0.00004286,0.00006657,-0.00001179,0.00006575,0.000025 78,-0.00003377,-0.00002197,-0.00002334,0.00024837,0.00003995,0.0001487 8,-0.00245958,0.00144065,-0.00001371,0.00109564,-0.00044218,0.00031194 ,0.00016692,0.00014141,-0.00013245,-0.00022703,0.00035965,0.00041512,0 .00001008,-0.00074482,0.00037697,-0.00001659,0.00183183,-0.00005036,-0 .00053647,-0.00113776,-0.00089897,0.00488615,0.00077768,0.00025919,-0. 00210993,0.00006163,0.01956874,-0.06530077,0.03276708,0.01342792,0.184 33678,0.01415425,-0.01185008,-0.05649539,0.00197660,0.00367419,0.00347 568,-0.00252037,-0.00256286,-0.00391455,-0.00062058,0.00413566,-0.0015 4244,-0.00021359,-0.00095933,0.00118500,-0.00007013,-0.00015640,0.0009 8033,-0.00044099,0.00078573,-0.00051155,-0.00062462,0.00041510,0.00114 884,-0.01203308,-0.19956700,0.11057893,-0.00012344,0.00022151,0.000655 76,-0.00001918,0.00053716,0.00008611,0.00004626,-0.00129176,-0.0008977 5,0.00295317,0.00073811,-0.00196811,0.00311656,-0.00394615,0.01011009, -0.00694792,0.00325161,-0.00709745,0.00008299,-0.00018549,0.00210400,0 .00048547,-0.00432753,-0.00308185,0.00009979,0.00848018,-0.00253029,-0 .00253756,-0.01686800,-0.00286899,0.00698140,0.00978409,0.01056221,0.0 0572607,0.01181225,-0.02818991,-0.01232871,-0.01658472,0.04833994,0.02 295384,-0.27539967,-0.03556788,-0.04120879,0.61947407,0.00848491,-0.00 511000,-0.02980992,0.00001374,0.00009290,-0.00001432,-0.00015684,-0.00 006565,0.00011124,0.00058785,0.00123751,-0.00107873,0.00013178,-0.0000 9770,0.00033494,0.00000481,0.00002365,-0.00000661,-0.00000406,0.000008 20,0.00003888,-0.00008651,-0.00005325,0.00005183,0.02452550,0.11355852 ,-0.21732948,0.00015151,-0.00011411,-0.00034076,0.00000358,-0.00001724 ,0.00000990,-0.00000432,0.00003281,0.00006207,-0.00031126,0.00011951,0 .00033894,-0.00079002,0.00045043,-0.00300997,0.00073027,-0.00116449,0. 00050446,0.00018313,0.00028921,-0.00018180,-0.00023677,0.00005458,0.00 032942,-0.00012958,0.00009550,-0.00001030,-0.00028348,0.00004098,-0.00 022242,0.00015291,0.00009903,-0.00009269,0.00007051,-0.00831485,0.0067 4241,0.02164288,0.00367040,-0.09449373,0.01667918,-0.07863235,-0.10898 753,-0.11535378,0.01549437,0.68403961,0.00518769,0.00102056,-0.0001778 8,-0.00004824,-0.00010028,-0.00009017,0.00007028,0.00006543,0.00014605 ,-0.00027954,0.00000585,0.00021140,0.00001875,0.00001384,-0.00010549,- 0.00000410,-0.00002256,0.00003852,-0.00000370,0.00001428,-0.00001898,- 0.00009521,0.00003862,0.00007637,-0.00313459,-0.00224341,0.00865112,0. 00038383,-0.00018130,-0.00042878,-0.00000256,0.00002341,0.00002431,-0. 00001302,-0.00005140,-0.00003985,0.00008063,0.00010287,0.00017110,-0.0 0088768,0.00012440,-0.00030356,0.00017153,-0.00020537,-0.00006773,0.00 002730,0.00002561,-0.00010388,-0.00006838,0.00017077,0.00010905,-0.000 03516,-0.00027164,0.00004109,0.00006126,0.00040802,0.00012011,-0.00015 601,-0.00024274,-0.00027120,0.00105925,-0.00013328,0.00056530,0.006556 77,-0.00081045,-0.00034434,0.00159099,0.00444989,0.00561225,-0.0713643 3,0.01484180,0.03478868,0.18204275,0.00028738,-0.00451101,0.00127124,0 .00005559,0.00014653,0.00010064,-0.00014959,-0.00008954,-0.00017263,-0 .00001016,0.00025576,-0.00053256,0.00004847,-0.00000730,0.00007015,0.0 0000230,0.00000723,-0.00002064,-0.00000224,-0.00000930,0.00000527,0.00 001817,-0.00001164,-0.00003291,-0.00586978,0.01379187,0.02144709,-0.00 020951,0.00094718,0.00058555,0.00000028,-0.00000985,-0.00001270,0.0000 0465,0.00002105,0.00001617,-0.00007343,-0.00001356,0.00002140,-0.00007 067,-0.00039669,0.00010993,-0.00005378,-0.00022329,-0.00017464,0.00005 643,0.00010640,0.00003703,-0.00002607,-0.00012349,-0.00001600,-0.00004 015,0.00033942,-0.00012959,-0.00015939,-0.00065751,-0.00014710,0.00033 032,0.00041320,0.00042244,-0.00040962,0.00085363,0.00139209,-0.0002753 2,-0.00143983,0.00541850,0.00847502,-0.01165833,-0.03326847,0.01564878 ,-0.11857796,-0.04537331,-0.06231282,0.68419093,0.00005797,-0.00063032 ,0.00549256,0.00016708,0.00039375,0.00030298,-0.00034125,-0.00024881,- 0.00047546,-0.00031160,-0.00022861,0.00033401,-0.00008195,-0.00000377, -0.00020734,-0.00000107,0.00001539,-0.00002874,-0.00001984,-0.00000520 ,0.00001369,0.00012135,-0.00001908,-0.00008008,0.00995805,0.00270813,- 0.04927461,-0.00044494,0.00052122,0.00217596,0.00000232,-0.00001916,-0 .00003868,0.00001970,0.00002031,-0.00000059,-0.00008552,-0.00010689,-0 .00019242,0.00032975,0.00070758,0.00051605,-0.00030690,-0.00042912,-0. 00073027,0.00007349,0.00020528,0.00014183,-0.00003643,-0.00039668,-0.0 0017398,-0.00006225,0.00091584,-0.00033455,-0.00035786,-0.00182568,-0. 00035322,0.00084336,0.00109307,0.00120812,0.00067914,-0.00030379,-0.00 278111,-0.00038242,0.00746000,0.00608113,0.00425821,-0.01485283,-0.010 05560,0.03442056,-0.04115302,-0.20769489,-0.09489087,-0.03267168,0.651 03007,-0.00017154,-0.00015740,0.00013327,0.00004980,0.00009815,0.00008 773,-0.00006929,-0.00006431,-0.00009814,-0.00001750,0.00005104,-0.0000 1263,-0.00001135,-0.00002306,-0.00000472,-0.00000191,-0.00000208,0.000 02400,-0.00001048,0.00001829,-0.00001067,-0.00002474,0.00000626,0.0000 2369,0.00190149,0.00115451,0.00057781,-0.00159527,-0.00012267,0.000509 40,0.00000012,0.00001146,0.00000282,0.00000277,-0.00002712,-0.00002007 ,0.00004408,0.00001644,-0.00000638,-0.00007611,-0.00008464,0.00011216, -0.00013331,0.00001142,-0.00018128,0.00000767,0.00001431,0.00004797,0. 00000198,-0.00011035,-0.00006648,-0.00000247,0.00022184,-0.00006917,-0 .00007291,-0.00043390,-0.00007568,0.00017875,0.00025601,0.00026591,-0. 00004811,0.00020645,-0.00021726,0.00023871,0.00002698,0.00114588,0.000 21278,-0.00045198,-0.00005506,0.00099107,-0.00495925,0.00837632,-0.066 96726,0.00482390,0.01529720,0.16292359,0.00011065,-0.00088113,-0.00014 619,-0.00013653,-0.00023546,-0.00023158,0.00016106,0.00017128,0.000203 20,0.00006095,-0.00023279,-0.00003315,0.00002576,0.00007304,0.00001464 ,0.00000921,0.00001316,-0.00009548,0.00003429,-0.00007091,0.00004095,0 .00009842,-0.00003059,-0.00011129,0.00162423,-0.00130953,-0.00609685,- 0.00017637,0.00097232,-0.00076688,0.00000067,-0.00004594,-0.00002043,- 0.00000525,0.00011314,0.00007871,-0.00022127,-0.00006987,0.00006174,-0 .00014618,0.00039043,-0.00038051,0.00042189,-0.00017437,0.00032781,-0. 00002566,0.00003212,-0.00012575,-0.00001192,0.00026682,0.00018585,-0.0 0000395,-0.00050988,0.00013598,0.00016308,0.00100295,0.00017498,-0.000 42520,-0.00059805,-0.00059729,0.00006030,-0.00076820,-0.00006393,0.000 17409,0.00175556,-0.00036982,0.00055120,-0.00117351,-0.00225831,-0.001 93423,0.01687521,0.00001716,-0.00513319,-0.21421030,0.12758175,-0.0835 4831,0.72833146,0.00000495,0.00135955,-0.00032573,-0.00016869,-0.00034 436,-0.00029790,0.00026943,0.00023250,0.00036479,0.00011881,-0.0001289 7,0.00003787,0.00003623,0.00004885,0.00002563,0.00000472,-0.00000101,- 0.00003874,0.00002857,-0.00003844,0.00001891,-0.00000645,-0.00000889,- 0.00002351,-0.00026532,-0.00417590,0.00392027,0.00051800,-0.00104437,- 0.00348785,-0.00000038,-0.00001755,0.00000956,-0.00001236,0.00005458,0 .00004241,-0.00009605,0.00001247,0.00014894,-0.00033433,0.00010556,-0. 00062739,0.00044659,0.00002908,0.00055288,-0.00004677,-0.00007180,-0.0 0016210,-0.00000445,0.00037325,0.00021355,0.00002259,-0.00078717,0.000 25194,0.00027625,0.00154782,0.00028963,-0.00068114,-0.00091969,-0.0009 7707,-0.00014564,-0.00075507,0.00130676,0.00143983,-0.00063961,-0.0051 0910,-0.00047236,0.00239648,0.00005444,0.00609228,0.01629983,-0.038563 04,0.02226882,0.07880840,-0.22952866,-0.10957260,0.00888928,0.67824515 ,0.00015298,0.00011009,-0.00005672,-0.00002218,-0.00004965,-0.00003945 ,0.00003810,0.00002916,0.00004796,0.00000961,-0.00000488,0.00000480,-0 .00000014,0.00000771,0.00000099,0.00000073,0.00000313,-0.00001288,0.00 000529,-0.00000915,0.00000680,0.00001341,-0.00000707,-0.00001496,0.000 33338,-0.00001199,0.00093839,0.00206305,-0.00095639,-0.00136742,0.0000 0043,-0.00000767,-0.00000180,0.00000032,0.00001637,0.00001199,-0.00002 888,-0.00001567,-0.00000132,0.00012489,-0.00001991,-0.00003631,0.00004 166,0.00004252,0.00010752,-0.00001231,-0.00002255,-0.00001666,0.000008 33,0.00004916,0.00002032,0.00000758,-0.00011166,0.00003885,0.00004070, 0.00022184,0.00003666,-0.00009322,-0.00012992,-0.00013519,-0.00023154, -0.00006147,0.00017302,-0.00053626,-0.00023816,-0.00071263,-0.00019475 ,0.00019334,-0.00001141,0.00671280,0.00017957,-0.00033649,0.00527074,- 0.01339935,0.01239495,-0.07467581,0.03222974,0.05877730,0.16022061,-0. 00007287,-0.00010054,0.00025385,0.00005849,0.00012580,0.00010426,-0.00 010227,-0.00008043,-0.00014241,-0.00002820,0.00004449,-0.00005598,-0.0 0001055,-0.00001253,0.00001256,-0.00000059,0.00000305,0.00000479,-0.00 000816,0.00000815,-0.00000310,0.00001212,0.00000002,-0.00000372,0.0002 7149,0.00073961,-0.00108523,-0.00238015,0.00282521,0.01124775,0.000000 41,0.00000160,-0.00000665,0.00000449,-0.00000914,-0.00000692,0.0000088 9,-0.00001255,-0.00005215,0.00012335,-0.00003016,0.00021611,-0.0001413 9,-0.00004581,-0.00019128,0.00001942,0.00003835,0.00005495,0.,-0.00013 381,-0.00006890,-0.00001185,0.00029037,-0.00009586,-0.00010590,-0.0005 6688,-0.00011040,0.00025419,0.00034069,0.00036345,0.00001335,0.0002163 6,-0.00038163,-0.00058033,0.00042757,0.00163697,0.00019679,-0.00123986 ,-0.00022374,-0.00015313,-0.00217103,0.00697797,-0.00527714,0.05210336 ,-0.00404023,0.02036134,-0.14901665,-0.04145860,-0.06579440,0.68549653 ,0.00000228,-0.00061521,0.00010130,0.00010684,0.00020672,0.00018813,-0 .00015053,-0.00014229,-0.00021731,-0.00006731,0.00012821,-0.00005539,- 0.00001466,-0.00003893,0.00000782,-0.00000376,-0.00000318,0.00003996,- 0.00002130,0.00003436,-0.00001887,-0.00001618,0.00001258,0.00003938,0. 00114310,-0.00002360,-0.00484304,-0.00041271,0.00408908,0.00100627,-0. 00000027,0.00001947,-0.00000038,0.00000538,-0.00005262,-0.00003780,0.0 0010351,0.00001724,-0.00010006,0.00022205,-0.00009342,0.00044369,-0.00 032797,0.00007958,-0.00035356,0.00001530,0.00001461,0.00010685,0.00001 602,-0.00023516,-0.00015243,-0.00000301,0.00047338,-0.00014473,-0.0001 5310,-0.00093404,-0.00016745,0.00039767,0.00055022,0.00058608,0.000184 82,0.00034983,-0.00114777,-0.00079900,0.00076293,0.00221642,-0.0000152 3,-0.00024230,0.00058665,-0.00033187,0.00521959,0.00477791,0.00726459, 0.03592862,-0.05453724,0.06669436,-0.10093089,-0.32814070,-0.11063268, -0.04475607,0.72098564,0.00003307,-0.00006810,0.00022158,0.00005619,0. 00010579,0.00009730,-0.00007753,-0.00007367,-0.00010175,-0.00004478,0. 00006410,0.00001674,-0.00001201,-0.00002290,-0.00001332,-0.00000288,-0 .00000242,0.00002626,-0.00001222,0.00002104,-0.00001092,-0.00001910,0. 00000726,0.00002707,-0.00014292,0.00030311,-0.00063316,0.01522606,0.00 317804,0.00969583,0.,0.00001195,0.00000255,0.00000315,-0.00003240,-0.0 0002357,0.00005829,0.00001350,-0.00003570,0.00008301,-0.00005878,0.000 15286,-0.00015825,0.00002210,-0.00016401,0.00001175,0.00000671,0.00005 084,0.00000207,-0.00011625,-0.00007327,-0.00000353,0.00023542,-0.00007 128,-0.00007902,-0.00046580,-0.00008220,0.00019975,0.00027730,0.000286 00,0.00005647,0.00016339,-0.00029085,-0.00010053,0.00011740,0.00051886 ,-0.00004394,-0.00007135,0.00006085,-0.00078041,-0.00009647,0.00064347 ,-0.00694834,0.00139690,-0.00435255,0.00363679,0.00884254,0.01037954,- 0.06742655,0.04223128,0.00971500,0.16465035,-0.00001667,0.00026131,0.0 0026630,-0.00015759,-0.00029595,-0.00027335,0.00021290,0.00020562,0.00 028999,0.00006998,-0.00023908,0.00006813,0.00002223,0.00006612,-0.0000 1840,0.00000692,0.00000815,-0.00007681,0.00003418,-0.00006132,0.000034 51,0.00005861,-0.00002490,-0.00008317,-0.00062024,-0.00019867,0.002548 44,0.00320534,0.01725360,-0.01597153,0.00000047,-0.00003736,-0.0000081 1,-0.00000669,0.00009545,0.00006662,-0.00018277,-0.00004840,0.00011022 ,-0.00022468,0.00025976,-0.00051062,0.00046809,-0.00011639,0.00046950, -0.00002833,-0.00000963,-0.00014865,-0.00001511,0.00033254,0.00021334, 0.00000493,-0.00066453,0.00019630,0.00021793,0.00130656,0.00023481,-0. 00055645,-0.00077497,-0.00080543,-0.00017813,-0.00049549,0.00099676,0. 00060333,0.00003097,-0.00195841,0.00012225,-0.00039278,-0.00094133,0.0 0029888,-0.00068162,-0.00129156,0.00129663,-0.04964970,0.02133917,0.01 700327,-0.00952585,-0.07431031,0.03347005,-0.31712419,0.00400256,-0.06 830615,0.65786463,0.00029412,0.00011717,-0.00125238,-0.00017474,-0.000 33094,-0.00030189,0.00024492,0.00023300,0.00031265,0.00015427,-0.00013 529,-0.00012403,0.00004333,0.00006803,0.00008481,0.00000919,0.00000615 ,-0.00007868,0.00003739,-0.00006319,0.00003101,0.00005230,-0.00001839, -0.00007637,0.00000251,-0.00157775,0.00101470,0.00971243,-0.01588883,- 0.02087079,-0.00000041,-0.00003471,-0.00000643,-0.00001171,0.00009517, 0.00007090,-0.00016741,-0.00002939,0.00010996,-0.00027675,0.00010196,- 0.00042190,0.00046700,-0.00003487,0.00049203,-0.00004132,-0.00002823,- 0.00015721,-0.00000213,0.00036432,0.00022334,0.00001191,-0.00073441,0. 00021807,0.00025188,0.00144144,0.00026459,-0.00062498,-0.00086155,-0.0 0088678,-0.00009102,-0.00046791,0.00077495,0.00027817,-0.00059814,-0.0 0108909,-0.00018555,0.00071055,0.00030911,0.00044445,0.00049180,-0.003 06491,-0.00422276,0.02130096,-0.00027807,0.00499946,-0.03376342,0.0049 6325,0.01575431,-0.04054934,-0.11263558,-0.10297880,-0.00581688,0.6613 3457,-0.00049991,0.00001695,-0.00046897,0.00000129,0.00000010,0.000002 08,0.00000278,-0.00000082,-0.00000095,0.00003784,0.00002690,-0.0000328 6,0.00000116,-0.00000447,0.00002475,0.00000027,0.,0.00000177,-0.000000 15,0.00000177,-0.00000139,-0.00000114,0.00000031,0.00000304,-0.0004121 2,-0.00038141,-0.00026015,0.00173586,0.00065134,-0.00076856,-0.0000001 0,0.00000135,0.00000048,-0.00000023,-0.00000200,-0.00000009,0.00001004 ,-0.00000054,-0.00000949,0.00002847,-0.00004089,0.00003077,-0.00001154 ,0.00004462,0.00001096,-0.00000325,-0.00000957,0.00000744,0.00000622,- 0.00000611,-0.00000757,0.00000525,0.00000279,0.00000532,0.00000094,0.0 0000638,-0.00000556,-0.00000493,-0.00000697,-0.00000260,-0.00008142,0. 00003046,-0.00006891,0.00022406,-0.00018247,0.00020180,-0.00002381,0.0 0043024,0.00069287,0.00667726,0.00111552,-0.00027467,0.00285891,0.0165 8888,0.00450878,-0.00760024,-0.00237025,0.00817825,0.01130953,-0.00397 447,-0.00862486,-0.06322883,0.00373532,0.01463356,0.16285978,-0.000108 48,-0.00011526,-0.00008013,0.00004343,0.00007603,0.00007447,-0.0000499 1,-0.00005444,-0.00006688,-0.00000947,0.00012318,-0.00007440,0.0000036 2,-0.00002403,0.00001598,-0.00000244,-0.00000404,0.00002899,-0.0000107 8,0.00002181,-0.00001273,-0.00002839,0.00000931,0.00003502,-0.00051179 ,0.00088767,0.00125264,0.00205827,-0.00538268,-0.00572305,-0.00000038, 0.00001436,0.00000541,0.00000098,-0.00003477,-0.00002331,0.00006821,0. 00002532,-0.00002461,0.00005459,-0.00013309,0.00012602,-0.00014110,0.0 0007291,-0.00011711,0.00000434,-0.00001009,0.00004190,0.00000779,-0.00 008875,-0.00006272,0.00000280,0.00016889,-0.00004532,-0.00005176,-0.00 032974,-0.00005818,0.00013477,0.00019359,0.00019627,0.00001785,0.00017 112,-0.00017052,0.00005013,-0.00000939,-0.00016490,0.00035002,0.000095 89,-0.00140304,0.00142574,-0.00669081,0.00144996,0.00877568,-0.0073387 9,-0.03509393,-0.00287283,-0.00078134,0.01057735,0.00336188,-0.0419673 4,0.01725049,-0.00510115,-0.21206532,0.12813610,-0.08316374,0.73273478 ,-0.00042485,-0.00016596,0.00164414,-0.00003748,-0.00005483,-0.0000630 2,0.00002599,0.00004132,0.00004395,-0.00004313,-0.00020809,0.00016062, -0.00001227,0.00003083,-0.00008203,0.00000221,0.00000875,-0.00004227,0 .00001207,-0.00003001,0.00002143,0.00005413,-0.00002010,-0.00006036,-0 .00020700,0.00064864,-0.00057304,-0.00172447,0.00142102,0.00938258,0.0 0000120,-0.00002359,-0.00001220,0.00000310,0.00005169,0.00003189,-0.00 011481,-0.00005476,0.00001830,0.00000385,0.00030075,-0.00019448,0.0001 7224,-0.00016276,0.00010711,0.00000547,0.00003827,-0.00003955,-0.00001 737,0.00007116,0.00006555,-0.00001031,-0.00012101,0.00002671,0.0000244 2,0.00024316,0.00003300,-0.00008643,-0.00013771,-0.00013770,-0.0000955 4,-0.00024104,0.00022348,0.00022365,0.00118119,-0.00024475,0.00057223, -0.00208713,-0.00182164,-0.00038760,0.00335689,0.00690134,0.00960878,- 0.07531306,0.00709852,0.00858242,0.00813180,-0.05488726,-0.01365463,0. 05447149,0.04129785,0.02063425,0.08351600,-0.21980603,-0.10918019,0.01 492505,0.67046902,-0.00034646,0.00030319,0.00062111,0.00001954,0.00003 827,0.00003374,-0.00003138,-0.00002824,-0.00003824,-0.00003785,-0.0000 1454,0.00007522,-0.00001333,-0.00000593,-0.00002400,-0.00000099,0.0000 0229,-0.00000040,-0.00000228,0.00000170,0.00000182,0.00001083,-0.00000 217,-0.00000525,0.00027871,0.00142646,0.00006528,-0.00162758,0.0001624 8,0.00043521,0.00000032,-0.00000243,-0.00000287,0.00000266,-0.00000084 ,-0.00000246,-0.00000798,-0.00001005,-0.00002618,0.00015125,0.00004414 ,0.00004119,-0.00005139,-0.00004029,-0.00004263,0.00000598,0.00000934, 0.00001141,-0.00000177,-0.00003745,-0.00002196,-0.00000564,0.00008323, -0.00003067,-0.00002804,-0.00017593,-0.00002718,0.00007998,0.00010881, 0.00011015,-0.00002448,-0.00000335,-0.00009937,-0.00025733,0.00053163, -0.00023520,0.00190045,-0.00086175,0.00076340,0.00187613,0.00970513,0. 00574902,-0.07364086,0.03170941,0.01741646,0.00989443,0.00269984,-0.01 361789,-0.00890674,0.00916206,0.00683862,0.00603589,-0.01268497,0.0127 5708,-0.07540082,0.03284905,0.05951996,0.16408946,0.00031704,0.0000199 7,-0.00184616,0.00003374,0.00003309,0.00005407,-0.00000324,-0.00003378 ,-0.00001143,0.00002570,0.00018640,-0.00005848,0.00000930,-0.00004037, 0.00005764,-0.00000416,-0.00001309,0.00005969,-0.00001500,0.00004077,- 0.00002774,-0.00008093,0.00002465,0.00008594,0.00004578,-0.00361207,0. 00288045,0.00022610,0.00006244,-0.00215274,-0.00000152,0.00003177,0.00 002042,-0.00000403,-0.00007058,-0.00004526,0.00015804,0.00007662,-0.00 000356,-0.00000295,-0.00035345,0.00017579,-0.00019006,0.00023259,-0.00 005748,-0.00001189,-0.00007169,0.00003688,0.00002227,-0.00005316,-0.00 006912,0.00001978,0.00006430,0.,0.00000167,-0.00013511,-0.00000768,0.0 0003709,0.00007412,0.00006165,0.00002825,0.00038693,0.00006439,-0.0001 3503,-0.00226711,0.00030239,-0.00082586,0.00489809,0.00357277,0.006827 70,-0.01352908,-0.02270816,0.04179502,-0.31341943,-0.04552823,-0.00385 278,-0.03954613,0.05104087,0.00883360,-0.03192436,-0.02713345,-0.00487 984,0.04967830,-0.00406358,0.02120455,-0.15194599,-0.04401460,-0.06593 159,0.68363355,0.00043831,-0.00126451,-0.00260877,-0.00011331,-0.00021 684,-0.00019494,0.00016819,0.00015932,0.00020209,0.00015191,0.00010345 ,-0.00036546,0.00006697,0.00003563,0.00016523,0.00000717,0.00000322,-0 .00004761,0.00002400,-0.00003775,0.00001610,0.00002307,-0.00000787,-0. 00003693,0.00075693,-0.00347370,-0.00015015,0.00043810,-0.00194358,-0. 00242334,-0.00000101,-0.00001921,-0.00000314,-0.00001128,0.00005543,0. 00004659,-0.00009075,0.00000693,0.00007352,-0.00017980,-0.00015954,-0. 00019248,0.00026273,0.00005215,0.00031345,-0.00003449,-0.00003021,-0.0 0009917,0.00001090,0.00023382,0.00013617,0.00001200,-0.00047611,0.0001 4201,0.00017173,0.00093630,0.00017549,-0.00041704,-0.00056430,-0.00058 191,-0.00008107,-0.00012598,0.00059036,0.00001912,-0.00168214,-0.00007 210,0.00107975,0.00233093,-0.00351016,0.00796194,-0.03807385,-0.011389 09,0.01051508,0.00494927,-0.12082474,-0.00916233,0.01819029,0.04119382 ,0.00709623,-0.02900750,-0.02240211,0.00760570,0.03575210,-0.05551275, 0.06715309,-0.10288326,-0.32869459,-0.11375400,-0.03663290,0.73038653, -0.00001329,0.00000473,-0.00019388,-0.00004879,-0.00009034,-0.00008401 ,0.00006563,0.00006369,0.00008607,0.00003991,-0.00005638,-0.00002055,0 .00001220,0.00002012,0.00001433,0.00000252,0.00000145,-0.00002188,0.00 001013,-0.00001763,0.00000845,0.00001377,-0.00000519,-0.00002155,0.000 17448,-0.00023242,0.00037199,-0.09723883,0.08457848,0.23484367,-0.0000 0012,-0.00000943,-0.00000155,-0.00000324,0.00002646,0.00001954,-0.0000 4656,-0.00000726,0.00003457,-0.00010072,0.00005174,-0.00013481,0.00013 579,-0.00002561,0.00013241,-0.00000998,-0.00000342,-0.00004463,-0.0000 0205,0.00009962,0.00006438,0.00000233,-0.00019967,0.00005915,0.0000686 6,0.00039339,0.00007299,-0.00017106,-0.00023430,-0.00024308,0.00001045 ,-0.00013437,0.00022882,0.00006187,-0.00006063,-0.00037235,0.00010922, 0.00006624,-0.00007640,-0.00136044,-0.00004009,-0.00063978,-0.00143766 ,0.00041070,0.00064389,0.00788285,0.00212258,-0.00048883,-0.00260569,0 .00743331,0.00898077,-0.07080371,0.01879563,0.04748031,-0.00132881,-0. 00176784,0.00886671,0.00813228,-0.00078267,0.00008290,0.16465337,-0.00 009794,0.00009354,0.00035493,0.00006402,0.00012012,0.00011041,-0.00008 735,-0.00008345,-0.00011161,-0.00004837,0.00006016,0.00003397,-0.00001 452,-0.00002546,-0.00002411,-0.00000351,-0.00000273,0.00003105,-0.0000 1388,0.00002434,-0.00001223,-0.00002237,0.00000788,0.00003121,-0.00000 153,0.00046725,-0.00019555,0.08458260,-0.16357837,-0.34542665,0.000000 11,0.00001391,0.00000298,0.00000400,-0.00003697,-0.00002736,0.00006513 ,0.00001386,-0.00003899,0.00009107,-0.00005694,0.00015178,-0.00017247, 0.00001836,-0.00017734,0.00001466,0.00000821,0.00005731,0.00000076,-0. 00013238,-0.00008228,-0.00000405,0.00026554,-0.00007825,-0.00009025,-0 .00052083,-0.00009460,0.00022413,0.00031055,0.00031807,0.00003447,0.00 017299,-0.00024460,-0.00008549,0.00009627,0.00029257,0.00002644,-0.000 15702,0.00007049,-0.00027052,-0.00012694,0.00040631,0.00033789,-0.0034 6349,-0.00034245,0.00170792,-0.00700395,0.00151208,0.00978879,-0.01404 576,-0.03997208,0.01881933,-0.10998585,-0.06137535,-0.00418642,0.01740 291,0.00950932,-0.00029667,-0.00051376,0.00731260,-0.10927129,0.279361 07,-0.00019803,-0.00005229,0.00077131,0.00019346,0.00036334,0.00033389 ,-0.00026463,-0.00025290,-0.00034123,-0.00013965,0.00019350,0.00007939 ,-0.00004215,-0.00007746,-0.00005894,-0.00001026,-0.00000819,0.0000929 8,-0.00004182,0.00007328,-0.00003723,-0.00006697,0.00002428,0.00009420 ,0.00017055,0.00104610,-0.00117853,0.23482911,-0.34541430,-0.99865023, 0.00000023,0.00004195,0.00000882,0.00001161,-0.00011147,-0.00008185,0. 00019850,0.00004330,-0.00012060,0.00028015,-0.00018874,0.00048263,-0.0 0052694,0.00006442,-0.00054053,0.00004332,0.00002390,0.00017419,0.0000 0428,-0.00040109,-0.00024981,-0.00001174,0.00080503,-0.00023763,-0.000 27307,-0.00157961,-0.00028729,0.00068005,0.00094203,0.00096749,0.00011 606,0.00051928,-0.00081595,-0.00037204,0.00014464,0.00136585,0.0000311 9,-0.00018701,0.00027204,-0.00049000,-0.00064213,0.00127712,0.00060419 ,-0.00050261,-0.00424130,-0.00026936,-0.00068533,0.00972230,0.00740591 ,-0.02789049,-0.01853521,0.04750725,-0.06132483,-0.25926056,0.01044682 ,-0.00254815,-0.05070527,-0.00016011,0.00952258,0.00271072,-0.29794793 ,0.42817010,1.31508155,0.00001282,-0.00000794,0.00000113,-0.00001005,0 .00000083,-0.00001287,-0.00001966,-0.00002152,-0.00003367,0.00003917,- 0.00006205,-0.00005022,-0.00000209,-0.00001035,-0.00001309,-0.00335082 ,0.00067648,-0.00121490,-0.00552379,-0.00239913,0.00162465,0.00607176, -0.00018340,0.00138307,-0.00002082,0.00000564,-0.00000168,0.00000005,- 0.00000015,-0.00000048,-0.03933130,-0.02200354,0.04623584,0.00561586,0 .00042786,0.00136959,0.00207928,-0.00023340,0.00072459,0.00023921,0.00 002630,-0.00057215,-0.00006550,-0.00004955,-0.00002044,-0.00002630,0.0 0003341,-0.00000997,0.00000889,-0.00003118,0.00004889,-0.00001610,0.00 004566,-0.00000165,-0.00001275,-0.00007299,-0.00000763,0.00003767,0.00 006209,0.00007134,0.00006638,0.00007658,0.00002687,0.00001294,-0.00000 246,-0.00003586,-0.00000132,-0.00000807,-0.00000320,0.00000249,0.00000 886,-0.00000097,0.00000401,-0.00000108,-0.00000306,0.00000015,-0.00000 145,0.00000107,-0.00000030,-0.00000071,-0.00000010,0.00000019,-0.00000 052,-0.00000030,-0.00000008,0.00000045,-0.00000111,-0.00000040,0.00000 175,0.00000017,-0.00000003,0.00000018,0.00000052,0.03361729,-0.0000024 3,-0.00000020,-0.00000515,-0.00000275,-0.00000175,-0.00000152,0.000009 62,-0.00000733,-0.00000356,-0.00006406,0.00004122,0.00006183,-0.000002 79,0.00002384,0.00001859,-0.00498832,-0.01110820,0.02704305,0.00285961 ,0.01118200,-0.01525937,0.00107424,-0.00088717,-0.00538534,0.00000042, 0.00000162,-0.00001091,-0.00000012,0.00000014,0.00000044,-0.02215281,- 0.11593861,0.11816696,-0.00000495,-0.00726290,-0.00032733,-0.00014152, 0.00133634,-0.00045230,-0.00008554,-0.00007800,-0.00006306,0.00000257, 0.00000301,0.00000795,-0.00000616,-0.00000566,0.00000523,0.00001000,-0 .00000132,0.00000783,-0.00000077,0.00000814,0.00000322,-0.00000841,-0. 00000837,0.00000649,-0.00000706,0.00001873,-0.00000182,0.00002527,0.00 001610,-0.00000965,0.00000222,-0.00000577,0.00001507,0.00000050,0.0000 0288,0.00000414,-0.00000091,-0.00000743,0.00000307,0.00000019,-0.00000 034,-0.00000220,-0.00000015,-0.00000004,0.00000107,0.00000013,-0.00000 042,-0.00000050,-0.00000017,0.00000042,0.00000059,0.00000006,0.0000000 2,-0.00000024,-0.00000019,0.00000051,0.00000053,0.00000017,-0.00000021 ,-0.00000064,0.02362128,0.12220071,-0.00000873,-0.00002981,0.00005039, 0.00003710,0.00004586,0.00005862,0.00003282,-0.00004446,-0.00001997,0. 00012395,0.00005125,-0.00005036,-0.00000415,-0.00000682,-0.00001643,-0 .00118825,-0.00078206,0.00347225,0.00231780,0.01460341,-0.01728817,0.0 0215601,-0.00359386,-0.00354834,-0.00001888,-0.00000584,-0.00000421,0. 00000161,-0.00000234,-0.00000660,0.04576463,0.11480845,-0.28082357,0.0 0086640,-0.00112705,0.00093438,-0.00022538,0.00130779,0.00031882,-0.00 009760,-0.00003434,-0.00028397,-0.00004261,0.00000886,-0.00002703,0.00 001387,-0.00002868,-0.00002170,0.00000240,-0.00005532,-0.00006508,0.00 003644,0.00004966,-0.00000592,-0.00000722,-0.00010173,-0.00002664,0.00 000531,0.00009729,0.00004140,0.00010544,0.00007782,0.00011747,0.000011 76,-0.00001522,-0.00002003,0.00001367,-0.00003982,-0.00005553,-0.00000 505,0.00007942,0.00000345,0.00000252,-0.00000176,-0.00000178,0.0000021 9,-0.00000872,-0.00000364,-0.00000096,0.00000047,0.00000356,0.00000251 ,-0.00000691,-0.00000772,0.00000008,0.00000260,-0.00000332,0.00000028, 0.00000507,-0.00000513,-0.00000212,0.00000298,0.00000887,-0.05022849,- 0.12529045,0.29726122,0.00000339,-0.00002472,0.00009668,0.00002387,0.0 0002171,0.00003539,-0.00001530,-0.00002090,-0.00001859,-0.00015613,-0. 00039386,-0.00015932,-0.00002110,-0.00022031,-0.00003924,-0.00401178,- 0.00394342,0.00056351,0.00596412,0.00091440,0.00122310,-0.00208700,0.0 0126358,-0.00260206,0.00000155,-0.00001373,0.00001039,0.00000130,-0.00 000198,-0.00000563,0.00625315,-0.00013449,0.00200546,-0.03145586,-0.02 674249,0.01870590,-0.00081526,-0.00017700,0.00015305,0.00026955,0.0010 2276,0.00010131,-0.00000557,-0.00007432,-0.00000243,0.00006841,0.00002 734,0.00001740,-0.00004904,-0.00001954,-0.00005606,0.00000291,-0.00000 801,-0.00000374,-0.00000266,-0.00003549,0.00000206,0.00004025,0.000021 20,0.00004081,-0.00010877,-0.00011937,0.00005828,0.00002170,0.00001856 ,-0.00000976,-0.00000176,-0.00003049,-0.00003723,-0.00001199,0.0000506 8,-0.00001005,0.00000231,-0.00000166,0.00000698,0.00000154,-0.00000568 ,-0.00000514,-0.00000070,0.00000116,0.00000324,0.00000228,-0.00000501, -0.00000738,-0.00000052,0.00000126,-0.00000033,0.00000149,0.00000126,- 0.00000679,-0.00000190,0.00000266,0.00000776,0.00091402,-0.00022350,0. 00010681,0.02521048,-0.00000261,0.00002249,-0.00010376,-0.00002134,-0. 00002462,-0.00003892,0.00001898,0.00003710,0.00003009,-0.00071118,0.00 032517,0.00065566,-0.00009035,0.00027035,0.00017570,0.00047521,0.00618 446,-0.00093726,0.00011961,-0.00236216,-0.00186662,-0.00275735,-0.0162 2178,0.01660857,-0.00000997,0.00001171,0.00000704,-0.00000131,0.000001 82,0.00000521,0.00014290,-0.00015394,-0.00219346,-0.02560967,-0.281702 04,0.12496306,-0.00026045,-0.00005626,0.00081713,0.00013272,-0.0008584 1,-0.00017919,-0.00000810,0.00004970,-0.00003038,-0.00001799,-0.000009 02,-0.00002220,0.00002016,0.00003568,0.00005440,-0.00001409,-0.0000153 9,-0.00000695,0.00001547,0.00005377,-0.00000697,-0.00005197,-0.0000444 2,-0.00005034,0.00006511,0.00012705,-0.00001525,-0.00002014,-0.0000083 0,-0.00001820,0.00000635,0.00002568,0.00002444,0.00001042,-0.00003821, 0.00001063,-0.00000084,0.00000244,-0.00000624,-0.00000168,0.00000537,0 .00000443,0.00000042,-0.00000095,-0.00000267,-0.00000202,0.00000431,0. 00000690,0.00000043,-0.00000103,-0.00000010,-0.00000147,-0.00000094,0. 00000690,0.00000185,-0.00000247,-0.00000716,-0.00004409,0.00048353,0.0 0006701,0.02867381,0.29373608,0.00000620,0.00000814,-0.00003487,-0.000 00909,-0.00001275,-0.00001285,-0.00001003,0.00001718,0.00000355,0.0003 3307,-0.00014050,-0.00034895,0.00004055,0.00011926,0.00001318,0.001275 60,0.02560567,-0.00916956,0.00113207,-0.00435298,-0.00055908,-0.002083 41,-0.01664755,0.01111720,-0.00000279,0.00000401,0.00000654,-0.0000006 2,0.00000085,0.00000239,0.00240405,0.00015440,-0.00624665,0.01741984,0 .13044455,-0.12737135,-0.00020610,0.00030754,0.00093519,-0.00006197,-0 .00017683,0.00007325,0.00000715,0.00004382,0.00002422,0.00000321,0.000 01933,-0.00000981,-0.00000595,0.00002180,0.00001011,0.00000181,-0.0000 2548,-0.00000585,-0.00000073,0.00003850,0.00001274,-0.00000982,-0.0000 1330,-0.00003486,-0.00000985,0.00006207,-0.00003037,-0.00000077,-0.000 00828,-0.00000845,-0.00000236,0.00000820,0.00000314,-0.00000036,-0.000 01506,0.00000117,0.00000129,0.00000072,-0.00000216,-0.00000078,0.00000 217,0.00000191,0.00000021,-0.00000039,-0.00000121,-0.00000083,0.000001 89,0.00000302,0.00000003,-0.00000055,-0.00000008,-0.00000048,-0.000000 30,0.00000288,0.00000083,-0.00000113,-0.00000327,0.00010520,0.00170400 ,0.00030210,-0.02002924,-0.13753145,0.13140033,-0.00000527,0.00009978, -0.00019655,-0.00190415,-0.00013740,0.00308059,-0.00011469,-0.00130672 ,-0.00037193,-0.00083185,0.00048457,-0.00025829,0.00081982,0.00016190, -0.00060562,0.00007126,0.00001487,-0.00003118,-0.00000178,-0.00005496, 0.00002253,0.00026064,-0.00004679,0.00001176,-0.00007560,0.00000253,-0 .00013077,-0.00000391,0.00000520,0.00001481,-0.00004032,-0.00001203,0. 00004247,-0.00033239,0.00009884,0.00007819,-0.00045624,0.00024093,-0.0 0071065,-0.00144403,-0.00058731,0.00232023,0.00144531,-0.01394759,0.00 243092,-0.03541206,-0.00897002,-0.01178705,0.00385254,0.01192694,-0.00 004988,0.00174369,0.00163386,-0.00251471,0.00058463,-0.00030927,-0.001 04529,0.00152722,0.00000724,-0.00439787,0.00046280,-0.00005076,0.00005 586,-0.00022777,-0.00003763,0.00019041,-0.00001285,0.00012608,0.000124 02,0.00006917,-0.00022010,0.00005525,0.00000773,0.00000875,-0.00000364 ,-0.00000391,0.00001913,0.00001226,-0.00000062,-0.00000252,-0.00001028 ,-0.00000600,0.00001596,0.00001850,-0.00000058,-0.00000500,0.00000589, -0.00000346,-0.00000992,0.00001418,0.00000563,-0.00000669,-0.00002013, 0.00000232,0.00000788,-0.00001371,-0.00004336,0.00005509,-0.00000085,0 .03013365,0.00004235,-0.00002274,0.00011063,-0.00042311,0.00125266,-0. 00093779,-0.00027013,-0.00075623,-0.00007796,0.00283094,0.00049251,0.0 0429687,-0.00007440,0.00123356,-0.00015960,0.00000901,-0.00003394,0.00 010458,-0.00005288,0.00004187,-0.00002104,-0.00006167,-0.00002114,0.00 006940,0.00001926,-0.00007140,0.00020538,0.00000671,-0.00000926,-0.000 02655,-0.00007210,-0.00001818,0.00004971,0.00003599,0.00002393,-0.0000 8587,0.00011995,-0.00002849,-0.00020472,0.00027554,-0.00247633,0.00042 646,0.00066144,-0.01041250,0.00140571,-0.01022245,-0.34670759,0.003198 22,-0.00332905,-0.01139665,-0.00395435,0.00122530,-0.00077365,0.002296 49,0.00047107,0.00124954,0.00048369,-0.00133852,0.00048114,-0.00210383 ,-0.00029510,-0.00009043,0.00019403,0.00010258,-0.00000835,-0.00011195 ,0.00005880,-0.00019891,-0.00038080,-0.00009030,0.00045750,-0.00001710 ,0.00000115,0.00000903,0.00002630,0.00000872,-0.00002837,-0.00003121,- 0.00000373,0.00001042,0.00002207,0.00001129,-0.00003245,-0.00003260,0. ,0.00000960,-0.00001161,0.00000435,0.00001158,-0.00001780,-0.00000957, 0.00001204,0.00003688,0.00000399,0.00000342,0.00000056,-0.00004324,-0. 00000455,-0.00000593,0.01038450,0.36824455,-0.00005924,0.00007284,-0.0 0030253,0.00306873,-0.00071931,0.00108252,-0.00079794,-0.00175622,-0.0 0031838,-0.00033434,0.00117812,-0.00115522,-0.00073501,0.00045660,-0.0 0347822,-0.00004134,-0.00000599,-0.00006708,-0.00000535,-0.00000121,0. 00001666,-0.00007094,-0.00008510,-0.00000366,0.00001562,0.00004084,-0. 00008553,-0.00000405,0.00000576,0.00001627,-0.00000972,0.00000564,-0.0 0005456,0.00011361,0.00002154,0.00010693,0.00008366,0.00011616,0.00045 271,0.00159791,-0.00142935,0.00016945,0.00140798,-0.02009504,0.0042730 6,-0.01111012,0.00088513,-0.04819662,0.00137770,0.02299961,0.00374365, -0.00328934,0.00265860,-0.00221037,-0.00122583,-0.00050948,-0.00077269 ,-0.00391415,-0.00052225,-0.00130159,0.00032649,0.00028067,-0.00041362 ,-0.00011248,-0.00006717,0.00006245,0.00001111,0.00011176,0.00012502,0 .00004874,-0.00020285,0.00004663,-0.00000664,0.00000590,-0.00002728,-0 .00000618,0.00001535,0.00001784,0.00000267,-0.00000457,-0.00001095,-0. 00000685,0.00001550,0.00002163,0.00000150,-0.00000321,0.00000081,-0.00 000487,-0.00000264,0.00002040,0.00000574,-0.00000770,-0.00002269,0.000 00135,0.00000243,-0.00000491,-0.00003904,0.00003669,0.00001573,0.01366 042,-0.00475268,0.04816359,0.00009998,0.00030530,0.00006878,-0.0015141 0,0.00054082,0.00250220,0.00013005,-0.00031208,-0.00077546,-0.00026122 ,0.00002103,0.00006452,0.00000018,-0.00006817,0.00005537,0.00002881,0. 00006144,-0.00003221,-0.00006424,0.00001616,-0.00001007,-0.00014348,0. 00001849,0.00001658,0.00005266,-0.00009969,-0.00070361,-0.00000168,0.0 0000209,0.00000625,-0.00000440,-0.00001600,-0.00010478,-0.00004911,0.0 0002252,0.00000633,-0.00014859,-0.00061848,0.00037720,0.00242774,0.000 14603,-0.00138072,-0.00028169,-0.00228714,0.00277087,0.00231791,-0.000 08950,-0.00182779,0.00390817,-0.00427407,-0.00343644,-0.10765687,0.070 92205,-0.10746742,-0.00959768,0.00174286,-0.01027446,0.00212002,0.0027 3171,-0.00583501,-0.00116589,0.00121932,-0.00147348,-0.00093025,-0.000 50901,0.00079516,-0.00008015,0.00019617,0.00003595,0.00012917,-0.00039 267,0.00018439,0.00003731,0.00002515,0.00001699,-0.00000330,0.00001115 ,0.00000600,-0.00000433,0.00000014,-0.00001342,-0.00000276,0.00001346, 0.00000632,-0.00000392,-0.00000598,0.00001202,0.00000066,-0.00001590,- 0.00000225,0.00000277,-0.00000240,-0.00000822,-0.00001220,-0.00000258, -0.00000367,0.00000540,0.00000229,0.00000235,0.00009522,-0.00001106,-0 .00005950,0.11027775,0.00007430,0.00000153,-0.00012253,0.00023818,0.00 388965,0.00017790,-0.00038621,0.00043223,-0.00083541,0.00016495,0.0000 0902,0.00027354,0.00004092,0.00007152,-0.00013854,0.00000515,0.0000155 1,-0.00002803,-0.00000513,-0.00000627,0.00001806,0.00005337,-0.0000283 5,-0.00003048,0.00001442,0.00008393,-0.00006093,-0.00000496,0.00000705 ,0.00002014,-0.00000452,-0.00002018,-0.00000701,-0.00001096,0.00003337 ,0.00002857,-0.00007412,0.00004857,-0.00008208,-0.00015151,-0.00011381 ,0.00026200,-0.00080318,-0.00072764,-0.00156491,-0.00038667,-0.0056680 3,0.00013098,0.01686737,-0.01099504,0.02389418,0.06354447,-0.11337445, 0.09061527,-0.00786126,0.01106179,-0.01080846,-0.00244013,-0.00032116, -0.00311257,0.00007187,-0.00001578,-0.00002643,0.00004181,0.00005989,- 0.00001236,-0.00008811,0.00010956,0.00026989,0.00000483,-0.00028454,-0 .00000663,0.00001223,-0.00001088,-0.00003204,-0.00000788,0.00001797,0. 00002745,0.00000415,-0.00001007,-0.00001623,-0.00000816,0.00002301,0.0 0002606,-0.00000031,-0.00000575,0.00000364,-0.00000255,-0.00000178,0.0 0001770,0.00000692,-0.00000943,-0.00002848,0.00000127,0.00000050,-0.00 000277,-0.00000470,0.00000496,0.00000113,0.00044830,-0.00051681,0.0012 2727,-0.06932903,0.11627549,-0.00013180,-0.00021641,0.00040928,0.00193 601,-0.00046873,-0.00069770,-0.00046995,0.00057864,-0.00014067,0.00017 505,0.00005017,0.00017044,-0.00002066,0.00000357,-0.00010361,-0.000030 45,-0.00006542,0.00014990,-0.00000941,0.00007578,-0.00003463,-0.000038 62,0.00002301,0.00014821,-0.00004394,-0.00022210,0.00084025,0.00002010 ,-0.00002812,-0.00008020,0.00000189,0.00007775,0.00010304,0.00003487,- 0.00015323,-0.00010045,0.00042101,0.00047226,-0.00023206,-0.00217089,- 0.00018107,0.00014562,0.00061557,-0.00002595,-0.00135394,-0.00057947,0 .00056584,0.00315852,-0.00418392,0.00067496,0.00007579,-0.11013896,0.0 9503231,-0.18684199,-0.00828063,0.00658508,-0.01451111,-0.00474371,-0. 00274123,-0.00005418,0.00079369,-0.00089910,0.00136180,0.00069183,0.00 019498,-0.00057039,0.00029326,-0.00059042,-0.00107777,-0.00020457,0.00 140521,-0.00012886,-0.00005298,0.00002268,0.00010230,0.00003141,-0.000 07771,-0.00010539,-0.00001114,0.00003635,0.00007148,0.00003335,-0.0000 9741,-0.00010168,0.00000265,0.00002713,-0.00002611,0.00001109,0.000023 13,-0.00006145,-0.00002877,0.00003696,0.00011265,0.00001000,0.00000244 ,0.00001542,0.00000190,-0.00000703,-0.00000466,-0.00014995,-0.00005740 ,0.00000402,0.12638792,-0.10010074,0.19935687,0.00404274,0.00048567,0. 00210884,-0.00005678,0.00004731,-0.00011376,-0.00106013,-0.00073434,0. 00011357,0.00254507,0.00030259,0.00218669,-0.00030858,0.00051961,0.000 54488,0.00000268,-0.00000983,-0.00008506,0.00006759,-0.00010200,0.0001 3866,0.00020321,-0.00020467,-0.00021707,-0.00415467,0.00019270,-0.0012 0107,0.00000145,0.00000097,0.00000287,0.00000158,-0.00007432,-0.000026 49,-0.00000887,0.00008920,-0.00007412,0.00016086,-0.00017050,-0.000847 55,0.00346068,0.00759683,-0.00593536,0.00078655,-0.00269832,0.00171955 ,0.00035238,0.00044107,-0.00044643,-0.00012176,0.00023391,0.00048037,- 0.00050441,0.00019440,-0.00034917,0.00034345,-0.00092109,0.00044079,0. 00065227,0.00126335,0.00025981,-0.03699686,0.01771153,0.00911204,0.007 18023,-0.00747661,0.00064926,0.00050641,-0.00068230,0.00045591,0.00064 944,0.00020569,0.00005176,0.00009663,0.00002761,-0.00004311,0.00007077 ,-0.00000898,0.00003082,0.00000450,-0.00000350,-0.00001035,0.00000318, 0.00000267,0.00000969,0.00001484,0.00000836,-0.00001067,-0.00006374,0. 00000371,0.00000410,-0.00000921,-0.00000243,-0.00000821,-0.00000387,-0 .00000188,-0.00000654,0.00002013,-0.00001533,0.00000966,-0.00004346,0. 00003573,-0.00006843,0.00017213,-0.00000832,-0.00014309,0.02332273,-0. 00030664,0.00004642,0.00078368,0.00006454,0.00026905,0.00015848,-0.001 87113,-0.00482390,0.00270787,0.00019812,-0.00002606,-0.00173254,0.0002 8370,0.00009212,0.00023532,0.00001039,0.00003458,-0.00006074,0.0000005 9,-0.00002243,0.00001828,0.00017810,0.00004076,-0.00009166,0.00040973, 0.00088028,-0.00223264,0.00000046,-0.00000105,-0.00000263,-0.00000432, -0.00002649,-0.00004815,-0.00000849,0.00003259,0.00008377,-0.00034264, -0.00012826,-0.00012837,-0.00053873,-0.00592382,0.00230059,-0.00039970 ,-0.00019136,-0.00040534,-0.00009851,0.00008209,-0.00005251,0.00014295 ,-0.00043746,-0.00003058,-0.00004403,0.00092251,-0.00022098,-0.0005104 4,-0.00162842,-0.00074052,0.00185154,0.00204036,0.00234922,0.01585820, -0.34395602,-0.03075011,0.00124035,-0.01219212,-0.00192381,0.00017395, -0.00073043,-0.00041114,-0.00018043,0.00082669,0.00035885,0.00004540,- 0.00008116,-0.00023949,-0.00000689,-0.00007330,0.00008682,0.00000724,- 0.00003016,-0.00001854,-0.00000234,-0.00001474,0.00002189,0.00000970,0 .00002527,-0.00006780,-0.00002111,0.00008532,0.00005833,0.00000178,-0. 00000118,-0.00000499,-0.00000495,0.00000030,-0.00000582,-0.00001838,0. 00002537,0.00000598,0.00001212,0.00003328,0.00002562,-0.00001591,-0.00 002663,0.00008567,-0.01627365,0.36454184,0.00209820,0.00090636,-0.0027 1174,0.00020837,0.00019111,0.00023709,0.00189078,0.00321795,0.00111304 ,0.00174392,-0.00585227,-0.00545872,0.00058462,0.00051339,0.00033507,0 .00004010,0.00006049,-0.00004470,0.00003658,0.00000311,-0.00000830,0.0 0008470,0.00027188,-0.00003357,-0.00155137,-0.00018793,0.00041922,0.00 000510,-0.00000574,-0.00001780,-0.00003163,-0.00001776,-0.00005868,-0. 00010025,-0.00009565,0.00013744,-0.00031841,0.00007177,-0.00009073,0.0 0034420,-0.02341560,0.00301500,0.00047240,-0.00034523,0.00173979,-0.00 012544,0.00018325,-0.00017333,-0.00004877,-0.00004550,-0.00002863,-0.0 0008305,-0.00000051,-0.00000243,0.00067954,0.00022094,0.00080927,-0.00 325697,-0.00202752,-0.00498926,0.00519802,-0.03065003,-0.05498781,0.00 036515,0.02567263,0.00374406,0.00018504,0.00151111,-0.00041417,0.00039 937,0.00002948,0.00028963,-0.00001171,-0.00005913,0.00016986,0.0000237 5,0.00004857,-0.00002945,-0.00000324,-0.00000241,0.00002179,0.00000935 ,-0.00000981,-0.00003396,0.00000111,-0.00001581,0.00002991,-0.00000394 ,-0.00002626,-0.00006744,-0.00001042,0.00000643,0.00002866,-0.00000532 ,0.00000039,-0.00000598,-0.00003047,0.00004487,0.00002100,0.00009392,0 .00005690,0.00015473,0.00004356,0.00002607,0.00001673,-0.00901242,0.02 989223,0.05749026,-0.00172417,-0.00443224,0.00249567,0.00002313,0.0000 7469,0.00004899,-0.00002879,0.00004471,-0.00004396,0.00009115,-0.00025 403,0.00007337,-0.00002860,0.00004293,-0.00004636,0.00000185,0.0000124 4,-0.00000704,0.00000054,0.00000115,0.00000554,0.00001996,-0.00001275, -0.00002238,0.00480006,0.00134810,0.00084574,-0.00001600,-0.00000580,- 0.00001719,0.00000041,-0.00000775,-0.00000698,0.00000083,0.00000951,0. 00001359,0.00000243,-0.00003206,-0.00007094,0.00043067,0.00001195,-0.0 0032540,-0.00006218,-0.00012551,0.00022174,-0.00000803,0.00002665,0.00 001908,0.00005067,-0.00011891,-0.00002639,-0.00000533,0.00021824,-0.00 006070,0.00009426,-0.00034949,0.00009737,-0.00005214,0.00018976,0.0000 2788,0.00115465,-0.00004490,0.00073803,0.00324699,0.00097767,0.0018240 9,-0.02841021,-0.01757798,0.01815693,0.00144278,0.00214085,-0.00317747 ,-0.00161394,-0.00037001,-0.00046320,-0.00006907,0.00019276,0.00005791 ,-0.00027410,-0.00003315,0.00001260,0.00002447,-0.00003878,-0.00000708 ,0.00010829,0.00001048,-0.00000860,-0.00007022,0.00002329,0.00003771,0 .00006895,0.00000775,0.00003369,-0.00000143,0.00000006,0.,0.00000028,- 0.00000026,0.00000058,-0.00000259,0.00000238,0.00000244,-0.00001865,-0 .00001269,0.00002442,-0.00101388,0.00001549,-0.00034819,0.02129831,0.0 0077908,0.00710556,-0.00635254,-0.00005383,-0.00010144,-0.00009127,0.0 0007824,0.00008203,0.00007652,0.00007564,-0.00001063,-0.00023144,0.000 03010,0.00004076,0.00003854,0.00000291,0.00000073,-0.00002245,0.000011 30,-0.00001945,0.00000850,0.00001301,-0.00000563,-0.00002205,0.0005720 8,-0.00575842,0.00106048,-0.00001586,0.00001170,0.00007056,-0.00000012 ,-0.00000925,-0.00000192,-0.00000406,0.00002899,0.00002046,-0.00004442 ,-0.00000799,0.00004131,-0.00010581,-0.00009868,-0.00005240,0.00011887 ,0.00000846,0.00016159,-0.00001804,-0.00001461,-0.00004631,0.00000797, 0.00010713,0.00006318,0.00000619,-0.00021864,0.00006482,0.00008685,0.0 0042897,0.00008984,-0.00019413,-0.00025459,-0.00026263,-0.00014053,0.0 0068429,0.00086993,0.00156117,-0.00178650,-0.00546836,-0.01679647,-0.2 5742453,0.14618518,-0.00364075,-0.00569584,0.01830976,-0.00024362,0.00 028794,0.00034916,-0.00008227,-0.00029226,0.00048270,-0.00001266,0.000 29367,-0.00015260,-0.00004667,0.00009264,0.00013466,0.00000940,0.00004 413,-0.00000433,0.00002751,-0.00001666,-0.00007675,0.00001698,0.000022 72,-0.00009606,0.,0.00000015,-0.00000227,-0.00000251,0.00000258,0.0000 0092,0.00000560,-0.00000855,0.00000721,-0.00000221,0.00000781,-0.00002 810,0.00003094,0.00023313,-0.00019012,0.01801121,0.26207933,0.00012187 ,0.01817707,-0.00825193,-0.00000494,0.00001159,-0.00000156,-0.00001541 ,0.00003681,-0.00011711,0.00021182,0.00027706,-0.00077405,0.00006636,0 .00002168,0.00019985,0.00000541,0.00000250,-0.00001877,0.00000391,-0.0 0001082,0.00000428,0.00001383,-0.00000572,-0.00000956,0.00130270,-0.00 360276,0.00083421,-0.00001289,0.00000757,0.00003936,-0.00000071,-0.000 00534,-0.00000745,-0.00000674,0.00001942,0.00002010,-0.00001801,0.0000 2387,0.00000228,-0.00001579,-0.00053171,0.00021156,-0.00005539,0.00000 742,0.00002116,-0.00001268,0.00001463,0.,0.00002572,-0.00001756,0.0000 0637,-0.00000563,0.00006423,-0.00003399,0.00000256,-0.00012018,0.00000 229,0.00004783,0.00009043,0.00010483,-0.00001820,0.00179273,0.00082521 ,0.00192105,-0.00213230,-0.00468397,0.01860112,0.14695238,-0.15225426, -0.00171258,-0.00655193,0.00992196,-0.00045374,0.00112751,-0.00015747, 0.00028520,-0.00139967,-0.00079868,-0.00007961,0.00029326,-0.00005661, -0.00000012,-0.00004215,0.00005682,0.00001561,0.00011450,-0.00003516,- 0.00002214,0.00002109,0.00004925,0.00001593,0.00003182,-0.00002567,-0. 00000040,0.00000009,-0.00000211,-0.00000439,0.00000547,0.00000190,0.00 000732,0.00000502,0.00001027,-0.00000661,-0.00000132,0.00000764,-0.000 04304,0.00011302,-0.00053524,-0.02064677,-0.15357059,0.15839271,-0.000 14885,-0.00003015,0.00001206,-0.00001136,-0.00001891,-0.00001901,0.000 01438,0.00001479,0.00002027,0.00001160,-0.00002259,-0.00000356,0.00000 395,0.00000654,-0.00000213,0.00000054,-0.00000005,-0.00000400,0.000002 07,-0.00000353,0.00000120,0.00000135,-0.00000005,-0.00000372,-0.000076 50,-0.00004028,0.00003151,-0.00020832,-0.00005543,0.00009600,-0.000000 08,-0.00000130,-0.00000003,-0.00000103,0.00000496,0.00000384,-0.000007 62,0.00000005,0.00001081,-0.00004167,0.00002164,-0.00004880,0.00003428 ,-0.00001678,0.00003025,-0.00000097,0.00000288,-0.00001089,-0.00000064 ,0.00001994,0.00001578,0.00000028,-0.00004031,0.00001259,0.00001634,0. 00008345,0.00001748,-0.00004024,-0.00005062,-0.00005656,0.00005560,-0. 00003540,0.00007459,0.00017851,0.00003421,-0.00003377,0.00005184,-0.00 000381,0.00017966,-0.00317303,-0.00039007,-0.00077102,0.00274939,-0.00 220658,-0.00013335,-0.04429994,0.04788341,0.01032386,0.00216396,0.0070 8908,0.00047769,0.00701923,0.00100795,0.00261560,-0.00078132,-0.000225 17,0.00000029,0.00610149,0.00032524,0.00144952,0.00048747,0.00043995,0 .00001182,0.00000005,0.00000003,-0.00000043,-0.00000035,0.00000047,0.0 0000022,0.00000188,-0.00000259,0.00000142,0.00000076,0.00000117,-0.000 00655,-0.00003676,-0.00000107,-0.00001282,0.00058413,-0.00001053,0.000 53395,0.03413998,-0.00008646,0.00028140,0.00018697,0.00000180,0.000002 72,0.00000291,-0.00000104,-0.00000109,-0.00000078,-0.00000396,-0.00000 157,0.00000267,0.00000069,-0.00000089,-0.00000359,-0.00000027,-0.00000 035,0.00000276,-0.00000080,0.00000208,-0.00000127,-0.00000438,0.000001 03,0.00000360,-0.00013536,0.00002989,0.00041665,0.00001505,-0.00004913 ,-0.00020180,-0.00000002,0.00000127,0.00000106,-0.00000010,-0.00000339 ,-0.00000203,0.00000592,0.00000265,0.00000243,-0.00000584,-0.00000467, -0.00000004,-0.00000500,0.00000205,-0.00000132,0.00000074,-0.00000125, 0.00000144,0.00000010,-0.00000349,-0.00000229,0.00000036,0.00000482,-0 .00000042,-0.00000083,-0.00000844,-0.00000075,0.00000263,0.00000518,0. 00000360,-0.00000252,0.00003717,0.00007426,0.00008940,0.00002788,-0.00 026723,0.00006840,0.00010409,-0.00077064,-0.00007801,-0.00028611,-0.00 174124,0.00352046,-0.01485832,-0.00591908,0.04793559,-0.32937537,-0.03 624190,0.00101969,-0.00651484,0.00136297,0.00110812,0.00193111,-0.0015 0497,-0.00026976,0.00049393,0.00048092,0.00012474,-0.00041217,0.004111 50,0.00008856,-0.00030805,0.00022803,0.00000012,0.00000003,0.00000024, 0.00000014,-0.00000011,0.00000001,-0.00000036,0.00000030,-0.00000005,- 0.00000008,-0.00000025,0.00000068,-0.00000200,0.00001058,-0.00001300,0 .00006828,0.00008060,-0.00127244,-0.05285357,0.34905413,0.00002829,-0. 00010551,-0.00013643,0.00005540,0.00010502,0.00009505,-0.00007901,-0.0 0007384,-0.00009789,-0.00002919,0.00004850,0.00005528,-0.00001887,-0.0 0002439,-0.00001291,-0.00000285,-0.00000197,0.00002569,-0.00001188,0.0 0002061,-0.00001015,-0.00001927,0.00000670,0.00002618,-0.00002815,-0.0 0010382,0.00020698,0.00004518,0.00018237,-0.00055673,0.00000015,0.0000 1147,0.00000268,0.00000346,-0.00003102,-0.00002254,0.00005378,0.000011 01,-0.00003249,0.00007456,-0.00003722,0.00010978,-0.00014132,-0.000001 04,-0.00015080,0.00001508,0.00001071,0.00004762,-0.00000219,-0.0001132 3,-0.00006694,-0.00000576,0.00023130,-0.00006915,-0.00008116,-0.000453 91,-0.00008395,0.00019857,0.00027267,0.00027855,0.00002299,0.00007866, -0.00018185,-0.00002196,-0.00020085,0.00026073,-0.00000894,0.00049559, -0.00105234,-0.00077542,-0.00053453,0.00071052,-0.00433140,0.02307075, 0.00832105,0.01028990,-0.03483295,-0.06233671,0.00479014,-0.02977629,- 0.00044970,0.00258502,-0.00104597,-0.00475552,-0.00000769,0.00023669,- 0.00094027,0.00166055,0.00272447,-0.00384730,0.00027185,-0.00165790,0. 00031783,0.00000010,-0.00000016,0.00000251,0.00000232,-0.00000216,-0.0 0000090,-0.00000567,0.00001019,-0.00000690,0.00000012,-0.00000824,0.00 003048,-0.00001094,0.00000102,0.00001549,0.00056210,-0.00142505,-0.002 98042,-0.01358279,0.04157103,0.06582899,0.00000746,0.00002498,0.000007 68,0.00000521,0.00000963,0.00000864,-0.00000834,-0.00000747,-0.0000083 3,-0.00000348,0.00000523,0.00000701,-0.00000149,-0.00000260,-0.0000017 1,-0.00000040,-0.00000059,0.00000311,-0.00000126,0.00000233,-0.0000013 2,-0.00000231,0.00000131,0.00000337,-0.00028645,0.00004444,0.00010540, 0.00055450,0.00004207,0.00013638,-0.00000003,0.00000160,0.00000051,0.0 0000029,-0.00000399,-0.00000292,0.00000769,0.00000144,-0.00000377,0.00 000528,-0.00000324,0.00001321,-0.00001115,-0.00000215,-0.00001394,0.00 000310,0.00000142,0.00000413,-0.00000195,-0.00000884,-0.00000461,-0.00 000143,0.00002004,-0.00000617,-0.00000915,-0.00004071,-0.00000838,0.00 002032,0.00002503,0.00002612,0.00001679,0.00002149,-0.00000045,-0.0000 3399,-0.00005816,0.00001569,0.00000964,0.00000311,0.00001425,0.0003162 7,-0.00039168,0.00007437,0.00714294,0.00172910,0.00259846,0.00295245,- 0.00490526,0.00509823,-0.03849221,-0.00894939,0.01808937,0.00282580,0. 00346964,-0.00406087,0.00562242,0.00175084,0.00138698,-0.00076958,0.00 010273,-0.00000297,-0.00368568,-0.00056204,-0.00114726,0.00000006,-0.0 0000001,0.00000028,0.00000029,-0.00000020,-0.00000008,-0.00000041,0.00 000091,-0.00000061,0.00000129,-0.00000070,0.00000191,-0.00000202,0.000 00016,0.00000011,-0.00002184,0.00000272,-0.00000616,-0.00406858,-0.000 72938,-0.00107723,0.02837006,0.00000148,-0.00001072,-0.00000164,0.0000 0543,0.00000969,0.00000936,-0.00000643,-0.00000677,-0.00000890,-0.0000 0351,0.00000851,-0.00000108,-0.00000052,-0.00000239,-0.00000012,-0.000 00033,-0.00000049,0.00000332,-0.00000132,0.00000247,-0.00000139,-0.000 00247,0.00000115,0.00000380,0.00002449,-0.00002757,-0.00027481,0.00017 663,-0.00008618,-0.00042266,-0.00000003,0.00000163,0.00000041,0.000000 19,-0.00000401,-0.00000289,0.00000789,0.00000238,-0.00000441,0.0000089 1,-0.00000630,0.00001759,-0.00001713,0.00000686,-0.00001663,0.00000057 ,-0.00000064,0.00000516,0.00000061,-0.00001111,-0.00000789,0.00000011, 0.00002148,-0.00000616,-0.00000675,-0.00004262,-0.00000730,0.00001769, 0.00002487,0.00002597,0.00001525,0.00001054,-0.00005232,-0.00001091,0. 00002268,0.00001569,-0.00000892,0.00004336,0.00006018,0.00002792,0.000 49618,-0.00031300,0.00154992,0.00001175,-0.00254476,0.00108664,0.01031 141,-0.01037171,-0.00887898,-0.17723198,0.14158499,-0.00247871,-0.0138 3052,0.02374068,0.00202613,-0.00484955,-0.00284940,0.00007445,-0.00017 713,-0.00077131,-0.00096868,0.00062705,0.00155428,0.00000005,-0.000000 02,0.00000030,0.00000021,-0.00000017,-0.00000009,-0.00000062,0.0000011 8,-0.00000061,-0.00000065,-0.00000074,0.00000340,-0.00000071,0.0000012 4,0.00000127,-0.00000020,-0.00001604,-0.00001251,-0.00071183,0.0008298 3,0.00005523,0.00832833,0.18463521,0.00001884,-0.00008629,-0.00005433, -0.00003326,-0.00006082,-0.00005686,0.00004369,0.00004299,0.00005404,0 .00001942,-0.00003907,-0.00002142,0.00000906,0.00001542,0.00001008,0.0 0000194,0.00000174,-0.00001809,0.00000747,-0.00001406,0.00000740,0.000 01585,-0.00000494,-0.00001919,0.00009129,-0.00029798,-0.00060607,0.000 05052,0.00027982,0.00011912,-0.00000002,-0.00000822,-0.00000275,-0.000 00193,0.00002153,0.00001545,-0.00003895,-0.00000933,0.00001723,-0.0000 4120,0.00005374,-0.00007468,0.00009141,-0.00001671,0.00008596,-0.00000 770,-0.00000089,-0.00002974,-0.00000057,0.00006718,0.00004267,0.000001 46,-0.00013296,0.00003807,0.00004477,0.00026056,0.00004712,-0.00011179 ,-0.00015554,-0.00015737,0.00000998,-0.00011673,0.00005193,0.00003722, 0.00020094,-0.00017377,0.00004101,-0.00007456,-0.00012244,-0.00016795, 0.00171510,0.00004582,0.00264675,-0.00340129,-0.00328290,0.00101130,0. 02017540,-0.01573191,0.01798006,0.14229910,-0.22470694,0.00005228,-0.0 0689820,0.00688877,0.00121456,-0.00144010,0.00088268,-0.00001529,-0.00 084348,-0.00009268,-0.00087862,-0.00047867,0.00064465,-0.00000016,0.00 000006,-0.00000171,-0.00000140,0.00000134,0.00000056,0.00000394,-0.000 00635,0.00000400,0.00000131,0.00000475,-0.00001871,-0.00000209,-0.0000 0381,-0.00000091,-0.00000548,0.00000457,0.00000982,-0.00106675,0.00000 617,0.00102096,-0.02088441,-0.15084208,0.23486009,0.00005715,0.0000467 7,0.00005141,0.00000781,0.00001489,0.00001353,-0.00001156,-0.00001122, -0.00001426,-0.00000857,0.00000110,0.00000980,-0.00000298,-0.00000301, -0.00000757,-0.00000047,-0.00000055,0.00000418,-0.00000193,0.00000316, -0.00000182,-0.00000359,0.00000109,0.00000410,0.00007906,0.00002230,0. 00004902,0.00056728,0.00009500,0.00006802,0.00000004,0.00000212,0.0000 0062,0.00000058,-0.00000481,-0.00000357,0.00000956,0.00000135,-0.00000 403,0.00000612,-0.00000392,0.00001714,-0.00002044,0.00000373,-0.000020 19,0.00000199,0.00000072,0.00000771,0.00000032,-0.00001726,-0.00001007 ,0.00000007,0.00003349,-0.00000860,-0.00001195,-0.00006296,-0.00001311 ,0.00002819,0.00003792,0.00003944,0.00000734,0.00001763,-0.00002181,-0 .00002572,-0.00001365,0.00001884,-0.00028840,0.00000518,0.00007251,0.0 0004139,0.00031019,-0.00017415,0.00738471,0.00102526,0.00271034,-0.000 68185,-0.00022735,0.00005631,0.00582521,0.00033690,0.00144869,0.002871 85,-0.00270558,0.00011879,-0.04497633,0.04769961,0.01106443,0.00258537 ,0.00682103,0.00042013,-0.00359244,-0.00073809,-0.00088584,0.00000005, -0.00000001,0.00000041,0.00000037,-0.00000032,-0.00000014,-0.00000076, 0.00000118,-0.00000083,-0.00000032,-0.00000130,0.00000448,0.00000465,0 .00000048,0.00000303,0.00001259,-0.00000095,-0.00000343,-0.00115458,-0 .00012787,-0.00024996,0.00060918,-0.00008173,0.00009005,0.03485602,0.0 0001944,-0.00007724,-0.00003680,-0.00002469,-0.00004536,-0.00004230,0. 00003300,0.00003248,0.00004141,0.00001566,-0.00002723,-0.00001772,0.00 000667,0.00001097,0.00000726,0.00000140,0.00000142,-0.00001316,0.00000 557,-0.00001011,0.00000529,0.00001095,-0.00000361,-0.00001391,0.000034 75,-0.00007296,-0.00007361,-0.00004773,0.00014735,0.00049853,-0.000000 02,-0.00000605,-0.00000184,-0.00000142,0.00001562,0.00001139,-0.000028 30,-0.00000701,0.00001396,-0.00003399,0.00003084,-0.00005608,0.0000683 3,-0.00001120,0.00006615,-0.00000560,-0.00000116,-0.00002192,-0.000000 45,0.00004999,0.00003170,0.00000121,-0.00009977,0.00002893,0.00003375, 0.00019649,0.00003548,-0.00008470,-0.00011749,-0.00011965,-0.00000521, -0.00006645,0.00006974,0.00001909,0.00006165,-0.00007121,0.00002776,-0 .00006608,-0.00025885,-0.00006876,-0.00022195,0.00049836,0.00112526,0. 00163995,-0.00134388,-0.00019913,0.00066796,0.00006267,0.00004786,-0.0 0025830,0.00410210,0.00337707,-0.01352176,-0.00630237,0.04749282,-0.33 106850,-0.04211517,0.00084620,-0.00518814,0.00154450,-0.00034839,0.000 24983,-0.00128229,-0.00000010,0.00000006,-0.00000127,-0.00000105,0.000 00098,0.00000043,0.00000292,-0.00000480,0.00000306,0.00000096,0.000003 52,-0.00001408,0.00000021,-0.00000245,-0.00000222,0.00000081,0.0000041 8,0.00001248,-0.00013015,-0.00012561,-0.00007636,0.00025537,-0.0008103 8,-0.00032740,-0.05175275,0.34793957,0.00002218,-0.00015328,-0.0000448 2,-0.00002461,-0.00004571,-0.00004218,0.00003448,0.00003369,0.00004302 ,0.00001644,-0.00001940,-0.00003170,0.00000880,0.00001060,0.00000979,0 .00000135,0.00000138,-0.00001254,0.00000547,-0.00000967,0.00000504,0.0 0001024,-0.00000339,-0.00001288,0.00000809,0.00000408,0.00000908,0.000 15586,-0.00022821,-0.00004252,-0.00000004,-0.00000578,-0.00000178,-0.0 0000153,0.00001494,0.00001103,-0.00002679,-0.00000580,0.00001393,-0.00 003472,0.00002312,-0.00005300,0.00006676,-0.00000620,0.00006630,-0.000 00619,-0.00000223,-0.00002166,0.00000001,0.00004996,0.00003075,0.00000 160,-0.00010100,0.00002954,0.00003481,0.00019952,0.00003643,-0.0000873 6,-0.00012017,-0.00012266,-0.00000237,-0.00005849,0.00006327,0.0000202 0,0.00007491,-0.00007893,0.00008644,-0.00012898,-0.00059219,0.00004895 ,-0.00135733,0.00065832,0.00268159,-0.00072897,-0.00489921,0.00002333, 0.00018737,-0.00095294,0.00163050,0.00265153,-0.00382567,-0.00398155,0 .02431151,0.00634753,0.01124923,-0.04319375,-0.06432200,0.00447517,-0. 02878228,0.00041489,-0.00116967,0.00080499,0.00154078,-0.00000006,0.00 000005,-0.00000124,-0.00000109,0.00000106,0.00000043,0.00000302,-0.000 00470,0.00000333,0.00000054,0.00000356,-0.00001389,0.00000092,-0.00000 123,-0.00000387,0.00000274,-0.00000631,0.00002014,-0.00025154,-0.00010 817,0.00011604,-0.00013355,0.00135855,0.00037508,-0.01373686,0.0451574 3,0.06420474,0.00018997,-0.00016564,0.00004282,-0.00001690,-0.00003176 ,-0.00002880,0.00002268,0.00002185,0.00002946,0.00000752,-0.00002841,- 0.00000844,0.00000728,0.00000726,0.00000130,0.00000060,-0.00000112,-0. 00000401,0.00000248,-0.00000421,0.00000099,-0.00000085,0.00000018,-0.0 0000247,0.00006518,0.00044486,0.00022494,-0.00021464,0.00007022,0.0000 0857,-0.00000018,-0.00000088,0.00000083,-0.00000159,0.00000488,0.00000 339,-0.00000526,0.00000490,0.00001722,-0.00008080,0.00001889,-0.000032 73,0.00004279,-0.00000574,0.00003091,-0.00000373,-0.00000189,-0.000015 54,-0.00000153,0.00003559,0.00002158,0.00000058,-0.00007105,0.00001973 ,0.00002446,0.00013510,0.00002833,-0.00005848,-0.00007966,-0.00008199, 0.00008511,-0.00002050,0.00002737,-0.00028345,-0.00010698,0.00008304,0 .00003439,-0.00015580,-0.00012285,-0.00332178,-0.00043505,-0.00066510, 0.00389789,0.00298305,-0.00415454,0.00554818,0.00178328,0.00143469,-0. 00084515,0.00006704,-0.00009353,0.00709840,0.00157028,0.00244382,0.002 85570,-0.00462202,0.00522779,-0.03987389,-0.01011865,0.01788087,0.0005 1552,-0.00022916,0.00032307,0.00000023,0.00000007,-0.00000049,-0.00000 050,0.00000062,0.00000029,0.00000224,-0.00000313,0.00000153,0.00000129 ,0.00000254,-0.00001005,0.00000356,-0.00000239,0.00000952,-0.00004631, -0.00003446,-0.00002123,0.00043122,0.00025616,-0.00016283,-0.00106875, -0.00017198,-0.00022877,-0.00417431,-0.00069622,-0.00113261,0.02915894 ,-0.00005668,0.00072230,0.00016820,0.00003705,0.00007350,0.00006339,-0 .00005869,-0.00005144,-0.00006752,-0.00001501,0.00004356,0.00002565,-0 .00001247,-0.00001439,-0.00001081,-0.00000173,-0.00000008,0.00001342,- 0.00000713,0.00001107,-0.00000428,-0.00000931,0.00000194,0.00001155,-0 .00033937,0.00050526,0.00106909,0.00002714,-0.00027524,-0.00009019,0.0 0000034,0.00000530,0.00000045,0.00000306,-0.00001542,-0.00001165,0.000 01787,0.00000163,-0.00001501,0.00003824,-0.00001914,0.00001473,-0.0000 7493,-0.00003724,-0.00009374,0.00001469,0.00001762,0.00002864,-0.00000 680,-0.00007521,-0.00003744,-0.00000784,0.00016097,-0.00004968,-0.0000 6196,-0.00031364,-0.00006184,0.00014136,0.00019140,0.00019276,-0.00002 640,-0.00000330,0.00007586,0.00013019,0.00028716,-0.00090143,-0.000042 87,-0.00001115,0.00015356,-0.00084862,0.00007172,0.00169759,-0.0025320 9,-0.01436535,0.02465327,0.00198515,-0.00503628,-0.00260505,0.00011887 ,-0.00043647,-0.00084915,0.00151690,0.00038187,-0.00277417,0.00120472, 0.01032724,-0.01074863,-0.00979427,-0.17621868,0.14161404,0.00008321,0 .00070282,-0.00052148,-0.00000010,-0.00000011,0.00000145,0.00000149,-0 .00000144,-0.00000065,-0.00000262,0.00000601,-0.00000420,0.00000423,-0 .00000576,0.00001796,0.00000608,0.00000345,-0.00001377,-0.00001966,0.0 0009349,0.00005732,-0.00008485,-0.00094821,0.00135982,-0.00017768,0.00 004566,0.00011118,-0.00072835,0.00076233,0.00018437,0.00958065,0.18340 986,0.00002376,0.00022266,-0.00005452,0.00003769,0.00007272,0.00006431 ,-0.00005581,-0.00004987,-0.00006512,-0.00001593,0.00004320,0.00002873 ,-0.00001191,-0.00001640,-0.00000693,-0.00000190,-0.00000087,0.0000161 7,-0.00000773,0.00001291,-0.00000587,-0.00001293,0.00000376,0.00001579 ,0.00050155,-0.00200994,-0.00093821,0.00004530,-0.00032420,-0.00021229 ,0.00000023,0.00000694,0.00000137,0.00000260,-0.00001900,-0.00001390,0 .00002734,0.00000545,-0.00001660,0.00003434,-0.00002899,0.00004068,-0. 00008387,-0.00002089,-0.00009831,0.00001315,0.00001292,0.00003033,-0.0 0000513,-0.00007574,-0.00004112,-0.00000635,0.00015856,-0.00004816,-0. 00005877,-0.00031024,-0.00005906,0.00013697,0.00018735,0.00018900,-0.0 0000439,0.00002762,0.00002601,-0.00001551,0.00005474,-0.00034016,-0.00 007187,0.00042464,0.00020046,-0.00053434,-0.00003702,-0.00079664,-0.00 022723,-0.00357387,0.00718441,0.00127756,-0.00147218,0.00075732,-0.000 09307,-0.00071837,0.00006022,0.00249629,-0.00279454,-0.00279873,0.0013 2935,0.01871310,-0.01575432,0.01754639,0.14331891,-0.22345049,0.000095 59,0.00110029,-0.00069472,0.00000003,-0.00000010,0.00000164,0.00000155 ,-0.00000143,-0.00000061,-0.00000311,0.00000646,-0.00000426,0.00000275 ,-0.00000566,0.00001898,0.00000756,0.00000745,-0.00001733,-0.00001280, 0.00006603,0.00000599,0.00008768,-0.00040634,0.00031729,-0.00023034,0. 00007395,-0.00004865,-0.00111693,0.00000134,0.00107686,-0.02109539,-0. 15265746,0.23542750,-0.00006104,0.00008230,-0.00020031,0.00016781,0.00 017839,0.00021081,0.00135352,0.00213598,0.00156662,-0.00801629,-0.0026 2850,0.00047478,-0.00015722,-0.00183536,0.00048772,-0.00014962,0.00062 079,0.00085261,0.00003447,0.00037123,-0.00052747,0.00139999,0.01159349 ,0.00377992,-0.00004987,-0.00006693,-0.00017270,0.00000253,-0.00000386 ,-0.00001118,0.00003935,0.00017487,-0.00024968,0.00048055,-0.00135538, 0.00164276,-0.06641426,-0.07192226,-0.01429471,-0.00524103,-0.02689756 ,-0.00424132,0.00154315,0.00013173,0.00093517,0.00006328,-0.00007661,- 0.00026654,-0.00002127,-0.00012185,-0.00000494,-0.00008630,0.00009432, 0.00005468,0.00057425,0.00008995,0.00053034,-0.00272416,-0.00161077,-0 .00312059,0.00075140,-0.00060148,-0.00119433,-0.00009507,-0.00001112,0 .00037188,0.00006709,-0.00003502,-0.00018114,-0.00003328,0.00013136,0. 00011145,0.00001538,0.00000126,-0.00003411,0.00000394,-0.00001955,0.00 000326,-0.00000294,-0.00000142,0.00000425,0.00000412,-0.00001491,-0.00 000981,0.00000098,0.00000793,-0.00001502,-0.00000288,0.00001841,0.0000 0302,-0.00000282,0.00000457,0.00001425,-0.00010136,-0.00002456,0.00002 716,-0.00002652,-0.00005226,-0.00011423,0.00006132,0.00003754,0.000140 59,-0.00000039,0.00001987,0.00005175,-0.00029842,0.00020337,0.00056266 ,0.00000969,-0.00000324,0.00000554,0.,0.00000078,0.00000398,0.00000043 ,0.00000064,-0.00000297,0.00000050,-0.00000219,-0.00000175,-0.00000020 ,0.00000251,0.00000315,0.07247482,0.00001254,0.00005963,-0.00007084,-0 .00004853,-0.00001949,-0.00003320,0.00221662,-0.00382413,-0.00024139,- 0.00073872,0.00053948,-0.00013545,0.00015998,0.00021857,0.00002722,0.0 0006895,-0.00000533,0.00014786,-0.00023071,0.00105338,0.00182067,0.000 07832,-0.00729810,-0.00272921,0.00002923,0.00000194,-0.00011872,-0.000 00114,0.00000173,0.00000501,0.00023267,0.00005461,0.00018871,-0.000462 35,0.00119281,-0.00019334,-0.07256133,-0.30666582,-0.04925430,0.000437 03,-0.00213183,0.00080972,-0.00009654,0.00010636,-0.00014266,-0.000034 57,-0.00005088,-0.00004874,0.00006372,-0.00003348,0.00006349,0.0000577 8,0.00011976,-0.00008411,-0.00029323,-0.00028175,-0.00007576,0.0004619 1,0.00092064,0.00083611,0.00012895,0.00042080,-0.00024946,0.00002091,- 0.00006963,0.00026990,-0.00001104,0.00003698,0.00006318,-0.00000212,-0 .00010625,0.00003936,0.00000158,-0.00000268,-0.00001690,-0.00000213,0. 00000291,0.00001059,0.00000168,-0.00000364,-0.00000568,-0.00000233,0.0 0000619,0.00000751,0.00000034,-0.00000087,-0.00000039,-0.00000069,0.00 000206,0.00000615,0.00000174,-0.00000240,-0.00000737,-0.00006299,0.000 03387,0.00000920,0.00000166,0.00003644,0.00010509,0.00001880,0.0000069 6,-0.00000113,-0.00000625,-0.00000622,-0.00000190,-0.00003843,0.000103 39,0.00001843,-0.00000282,0.00000271,0.00000302,0.00000033,-0.00000006 ,-0.00000201,-0.00000033,-0.00000021,0.00000110,-0.00000037,0.00000085 ,0.00000088,0.,-0.00000090,-0.00000119,0.07621063,0.32710711,-0.000033 33,0.00000652,0.00016936,0.00004428,0.00002531,0.00005308,0.00025056,0 .00017684,0.00011232,0.00261321,0.00093492,0.00042399,0.00030246,0.000 36424,0.00039001,0.00123303,-0.00106958,-0.00280678,-0.00023812,-0.000 86296,0.00363772,-0.00598703,-0.04006756,-0.01463133,0.00002300,-0.000 02317,-0.00008885,0.00000146,-0.00000233,-0.00000635,-0.00018371,-0.00 095918,-0.00007159,-0.00056848,0.00459019,-0.00284060,-0.01028010,-0.0 3743593,-0.05429538,-0.00262497,0.00393082,0.00000079,0.00002808,-0.00 030808,0.00030477,-0.00000349,0.00000097,-0.00000157,-0.00001089,-0.00 001912,-0.00002061,-0.00000742,-0.00007112,0.00003569,0.00009547,0.000 17087,0.00002037,-0.00070882,-0.00018396,-0.00057497,0.00040724,0.0008 1678,-0.00033010,0.00008708,-0.00013134,0.00017370,0.00001292,-0.00001 410,-0.00004090,-0.00002775,0.00001015,-0.00001793,-0.00000330,0.00000 875,0.00002163,0.00000450,-0.00000416,-0.00001056,-0.00000142,0.000003 77,0.00000372,0.00000282,-0.00000498,-0.00000972,-0.00000151,0.0000001 9,0.00000323,0.00000289,-0.00000372,-0.00001048,-0.00000211,0.00000321 ,0.00000926,0.00003792,0.00012041,0.00006556,0.00005619,-0.00018636,-0 .00004704,0.00000460,0.00000215,-0.00003009,-0.00000683,0.00000210,0.0 0000699,0.00020109,-0.00012706,-0.00007955,-0.00000177,-0.00000303,-0. 00000512,-0.00000046,0.00000006,0.00000286,0.00000011,0.00000006,-0.00 000165,0.00000047,-0.00000122,-0.00000144,-0.00000037,0.00000267,0.000 00230,0.00861206,0.05336325,0.06577150,-0.00039364,-0.00023287,0.00021 102,-0.00009570,-0.00014658,-0.00034722,0.00040127,0.00000688,0.000626 43,0.00383992,0.00184646,-0.00006678,0.00054489,0.00016553,0.00011243, -0.00005161,-0.00000638,0.00033434,0.00054703,0.00102692,0.00265488,0. 00487715,-0.00787111,0.00959957,0.00016405,0.00001818,-0.00041234,-0.0 0000525,0.00000727,0.00002139,-0.00034102,-0.00038146,0.00067337,0.000 24116,-0.00089704,-0.00058860,-0.11192129,0.08579271,-0.08726115,-0.02 151556,0.01955246,-0.01460309,-0.00547686,-0.00059621,-0.00034348,0.00 009577,0.00079622,0.00051705,-0.00013734,0.00068388,-0.00027015,-0.000 39708,-0.00010553,-0.00038396,0.00007713,-0.00078534,-0.00002339,-0.00 005218,-0.00073650,-0.00031042,0.00097242,-0.00052325,-0.00305812,-0.0 0007342,-0.00006553,0.00088797,-0.00005877,0.00025238,0.00055954,-0.00 000781,-0.00065172,0.00000904,-0.00001842,-0.00001613,-0.00001456,-0.0 0000752,0.00002635,0.00003182,0.00000659,-0.00001319,-0.00002401,-0.00 000904,0.00003568,0.00002173,-0.00000186,-0.00000985,0.00002172,0.0000 0217,-0.00001703,0.00000159,0.00000722,-0.00000900,-0.00002942,-0.0002 2471,0.00010730,0.00022279,0.00000731,-0.00004693,-0.00019374,-0.00017 899,-0.00004765,0.00003359,0.00013593,-0.00002569,-0.00009463,0.000013 69,-0.00005660,-0.00012870,0.00000041,0.00000538,-0.00002111,0.0000015 1,-0.00000012,-0.00000904,-0.00000098,-0.00000115,0.00000515,-0.000001 21,0.00000377,0.00000355,0.00000207,-0.00000432,-0.00000551,0.00443636 ,-0.00560879,0.00667045,0.12459622,0.00000837,-0.00002346,0.00013156,0 .00009105,0.00005539,0.00011598,0.00112139,-0.00031518,0.00056902,-0.0 0030567,0.00102073,-0.00045273,-0.00002540,0.00013604,-0.00009320,0.00 000305,0.00034199,0.00047839,-0.00014477,-0.00016769,0.00017781,-0.004 33331,0.00674026,-0.00820682,0.00002238,-0.00003509,-0.00009250,0.0000 0297,-0.00000461,-0.00001288,-0.00013322,0.00023125,-0.00074278,-0.000 39920,-0.00006600,-0.00075149,0.08661703,-0.15491156,0.10503009,-0.005 73054,0.00112536,-0.00111616,-0.00057530,0.00078121,-0.00021106,0.0001 5782,-0.00017732,-0.00016159,-0.00008365,0.00003850,-0.00011059,-0.000 05113,-0.00000836,0.00002441,0.00004067,-0.00001908,0.00018911,-0.0007 3041,-0.00042768,-0.00085934,0.00012591,-0.00021678,-0.00044307,0.0001 4745,-0.00001686,0.00011508,0.00002793,-0.00006306,-0.00008253,-0.0000 2615,0.00007973,-0.00001597,-0.00000463,0.00000206,0.00001386,0.000005 14,-0.00001304,-0.00001212,-0.00000174,0.00000265,0.00000698,0.0000051 8,-0.00001114,-0.00001866,-0.00000088,0.00000360,0.00000046,0.00000223 ,0.00000161,-0.00001598,-0.00000417,0.00000623,0.00001815,0.00020893,- 0.00004365,-0.00003235,0.00024195,0.00005918,0.00025553,-0.00007347,0. 00004024,-0.00000153,0.00005551,-0.00000730,-0.00001980,0.00002907,-0. 00001320,0.00002767,0.00000784,-0.00000401,-0.00000698,-0.00000048,0.0 0000063,0.00000463,0.00000049,0.00000044,-0.00000320,0.00000097,-0.000 00241,-0.00000243,-0.00000074,0.00000329,0.00000328,0.01517291,-0.0115 2552,0.01694473,-0.09147138,0.15740261,0.00010533,0.00026674,0.0000281 0,0.00004912,-0.00004380,0.00004144,0.00043211,-0.00019783,0.00025670, -0.00023685,0.00025036,-0.00022184,0.00013604,-0.00014806,0.00008999,0 .00037205,0.00054415,-0.00119767,-0.00260148,-0.00431078,-0.00274099,- 0.01014606,0.02174168,-0.02709174,0.00001874,-0.00000414,-0.00018706,- 0.00000155,0.00000224,0.00000634,0.00087680,0.00051949,-0.00176600,-0. 00029465,0.00171970,0.00202367,-0.08094705,0.09853260,-0.14739372,0.00 156038,-0.00293832,0.00320390,0.00089940,0.00103109,-0.00017319,0.0002 0119,-0.00029035,0.00030023,-0.00019735,0.00013310,0.00009016,0.000012 34,-0.00017451,0.00014384,0.00000375,0.00028108,0.00004079,-0.00032404 ,-0.00047570,-0.00034719,0.00052561,-0.00060470,0.00082777,-0.00025808 ,-0.00014443,0.00026191,-0.00002440,0.00008455,-0.00001855,-0.00000642 ,-0.00009483,0.00003607,0.00000355,0.00001186,0.00000819,-0.00000076,0 .00000949,-0.00000085,0.00000038,0.00000359,-0.00000404,-0.00000282,0. 00000570,0.00000903,0.00000012,-0.00000419,0.00000333,-0.00000088,-0.0 0000897,0.00000493,0.00000203,-0.00000300,-0.00000866,0.00057541,-0.00 036161,-0.00035657,-0.00013067,-0.00031251,-0.00005997,0.00005601,-0.0 0000583,-0.00004452,0.00005847,0.00000157,-0.00004694,0.00012616,0.000 00635,0.00000556,-0.00000350,0.00000065,0.00000112,0.00000008,-0.00000 058,-0.00000065,-0.00000024,-0.00000050,0.00000124,-0.00000029,0.00000 109,0.00000078,-0.00000032,0.00000120,0.00000062,0.00419236,-0.0043826 5,0.00471374,0.08496997,-0.11064098,0.16956069\\0.00000155,-0.00000021 ,-0.00000051,-0.00000197,0.00000005,0.00000077,-0.00000217,0.00000070, 0.00000017,0.00000021,0.00000052,-0.00000045,0.00000030,0.00000007,-0. 00000015,-0.00000116,0.00000249,-0.00000123,-0.00000205,0.00000221,-0. 00000087,-0.00000090,0.00000196,-0.00000088,0.00000061,-0.00000052,0.0 0000011,0.00000252,-0.00000286,0.00000105,-0.00000180,0.00000254,-0.00 000104,-0.00000070,0.00000210,-0.00000129,-0.00000063,0.00000150,-0.00 000084,-0.00000046,0.00000070,-0.00000027,-0.00000139,0.00000056,0.000 00005,-0.00000130,0.00000030,0.00000029,-0.00000204,0.00000017,0.00000 061,-0.00000274,0.00000030,0.00000094,-0.00000286,0.00000003,0.0000007 4,-0.00000207,0.00000063,0.00000044,-0.00000030,0.00000022,-0.00000009 ,0.00000046,-0.00000013,-0.00000006,0.00000196,-0.00000069,-0.00000016 ,0.00000147,-0.00000090,0.00000009,0.00000167,-0.00000128,0.00000029,0 .00000253,-0.00000153,0.00000017,0.00000277,-0.00000196,0.00000032,0.0 0000211,-0.00000206,0.00000071,0.00000125,-0.00000186,0.00000080,0.000 00102,-0.00000139,0.00000063,0.00000234,-0.00000254,0.00000083,-0.0000 0252,0.00000281,-0.00000100,0.00000009,0.00000196,-0.00000137,-0.00000 070,0.00000027,0.00000008,-0.00000332,0.00000003,0.00000121,-0.0000008 3,0.00000015,0.00000020,0.00000270,-0.00000087,-0.00000037,0.00000306, -0.00000143,-0.00000015,0.00000343,-0.00000213,0.00000021,0.00000075,- 0.00000197,0.00000107,0.00000037,-0.00000124,0.00000070,-0.00000118,0. 00000163,-0.00000068,-0.00000010,0.00000167,-0.00000109\\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 3 hours 9 minutes 39.1 seconds. Elapsed time: 0 days 0 hours 47 minutes 27.2 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 04:33:31 2023.